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 1tjm_1_A DATA FIRST_RESID 263 DATA SEQUENCE SGGGGGILEK LGDICFSLRY VPTAGKLTVV ILEAKNLKKM DVGGLSDPYV DATA SEQUENCE KIHLMQNGKR LKKKKTTIKK NTLNPYYNES FSFEVPFEQI QKVQVVVTVL DATA SEQUENCE DYDKIGKNDA IGKVFVGYNS TGAELRHWSD MLANPRRPIA QWHTLQVEEE DATA SEQUENCE VDAMLAV 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 263 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 263 S C 0.000 174.598 174.600 -0.004 0.000 1.055 263 S CA 0.000 58.200 58.200 0.001 0.000 1.107 263 S CB 0.000 63.200 63.200 0.000 0.000 0.593 264 G N 2.459 111.254 108.800 -0.008 0.000 2.526 264 G HA2 -0.129 3.822 3.960 -0.014 0.000 0.250 264 G HA3 -0.129 3.821 3.960 -0.016 0.000 0.250 264 G C -0.455 174.434 174.900 -0.018 0.000 1.289 264 G CA -0.695 44.397 45.100 -0.014 0.000 0.947 264 G HN 0.248 8.534 8.290 -0.007 0.000 0.517 265 G N -0.283 108.500 108.800 -0.028 0.000 2.601 265 G HA2 -0.372 3.559 3.960 -0.049 0.000 0.261 265 G HA3 -0.372 3.564 3.960 -0.041 0.000 0.261 265 G C 0.168 175.052 174.900 -0.027 0.000 1.289 265 G CA 0.647 45.724 45.100 -0.038 0.000 0.920 265 G HN -0.013 8.258 8.290 -0.031 0.000 0.571 266 G N -0.968 107.817 108.800 -0.025 0.000 2.141 266 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.231 266 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.231 266 G C 1.059 175.952 174.900 -0.013 0.000 0.984 266 G CA 0.189 45.281 45.100 -0.013 0.000 0.660 266 G HN 0.371 8.643 8.290 -0.031 0.000 0.525 267 G N 0.620 109.408 108.800 -0.021 0.000 2.450 267 G HA2 -0.328 3.624 3.960 -0.014 0.000 0.220 267 G HA3 -0.328 3.620 3.960 -0.020 0.000 0.220 267 G C 0.437 175.333 174.900 -0.007 0.000 1.130 267 G CA 1.470 46.561 45.100 -0.016 0.000 0.760 267 G HN 0.385 8.657 8.290 -0.030 0.000 0.557 268 G N -0.707 108.092 108.800 -0.001 0.000 2.813 268 G HA2 0.015 4.142 3.960 0.008 0.000 0.209 268 G HA3 0.015 3.985 3.960 0.017 0.000 0.209 268 G C 1.317 176.223 174.900 0.010 0.000 1.150 268 G CA -0.293 44.813 45.100 0.009 0.000 0.785 268 G HN -0.232 8.042 8.290 -0.003 0.014 0.535 269 I N 2.179 122.751 120.570 0.005 0.000 2.151 269 I HA -0.418 3.754 4.170 0.004 0.000 0.243 269 I C 0.793 176.909 176.117 -0.002 0.000 1.080 269 I CA 2.103 63.403 61.300 0.001 0.000 1.339 269 I CB -0.101 37.895 38.000 -0.006 0.000 1.039 269 I HN -0.390 7.770 8.210 0.001 0.050 0.409 270 L N -4.744 116.478 121.223 -0.002 0.000 2.591 270 L HA -0.133 4.204 4.340 -0.005 0.000 0.228 270 L C 0.657 177.527 176.870 0.001 0.000 1.133 270 L CA 0.464 55.302 54.840 -0.003 0.000 0.880 270 L CB -0.316 41.740 42.059 -0.005 0.000 1.033 270 L HN -0.234 7.994 8.230 -0.002 0.000 0.450 271 E N -2.442 117.761 120.200 0.005 0.000 2.427 271 E HA -0.122 4.232 4.350 0.006 0.000 0.196 271 E C -0.180 176.427 176.600 0.010 0.000 1.028 271 E CA 0.551 56.956 56.400 0.008 0.000 0.864 271 E CB 0.224 29.931 29.700 0.011 0.000 0.813 271 E HN -0.659 7.643 8.360 0.006 0.061 0.514 272 K N -4.554 115.852 120.400 0.010 0.000 3.096 272 K HA -0.328 3.997 4.320 0.007 0.000 0.266 272 K C -0.715 175.896 176.600 0.019 0.000 1.043 272 K CA 0.440 56.733 56.287 0.010 0.000 0.758 272 K CB -2.730 29.773 32.500 0.006 0.000 1.260 272 K HN -0.231 7.998 8.250 0.008 0.025 0.481 273 L N -3.188 118.051 121.223 0.027 0.000 2.463 273 L HA 0.054 4.414 4.340 0.033 0.000 0.219 273 L C 0.074 176.974 176.870 0.050 0.000 1.088 273 L CA 0.238 55.100 54.840 0.036 0.000 0.849 273 L CB 0.812 42.893 42.059 0.037 0.000 1.012 273 L HN 0.169 8.415 8.230 0.027 0.000 0.468 274 G N -4.713 104.118 108.800 0.052 0.000 2.384 274 G HA2 -0.247 3.883 3.960 0.052 0.000 0.668 274 G HA3 -0.247 3.764 3.960 0.086 0.000 0.668 274 G C -2.674 172.289 174.900 0.105 0.000 1.280 274 G CA -0.811 44.332 45.100 0.071 0.000 0.992 274 G HN -0.767 7.548 8.290 0.042 0.000 0.512 275 D N -1.018 119.479 120.400 0.161 0.000 2.645 275 D HA 0.871 5.812 4.640 0.255 -0.149 0.228 275 D C -2.140 174.433 176.300 0.456 0.000 1.148 275 D CA -0.483 53.683 54.000 0.277 0.000 0.860 275 D CB 5.039 45.943 40.800 0.174 0.000 1.548 275 D HN -0.094 8.376 8.370 0.167 0.000 0.460 276 I N 0.468 121.328 120.570 0.483 0.000 2.647 276 I HA 0.463 4.946 4.170 0.303 -0.132 0.295 276 I C -3.073 173.081 176.117 0.061 0.000 1.078 276 I CA -1.881 59.616 61.300 0.328 0.000 1.048 276 I CB 4.215 42.399 38.000 0.308 0.000 1.239 276 I HN 0.539 9.030 8.210 0.469 0.000 0.421 277 C N 7.884 126.915 119.300 -0.449 0.000 2.345 277 C HA 0.765 4.884 4.460 -0.866 -0.179 0.323 277 C C -1.840 173.006 174.990 -0.240 0.000 1.276 277 C CA -2.822 55.674 59.018 -0.870 0.000 1.543 277 C CB 0.283 26.916 27.740 -1.845 0.000 2.211 277 C HN 0.478 8.486 8.230 -0.369 0.000 0.493 278 F N 4.118 124.004 119.950 -0.106 0.000 2.626 278 F HA 0.965 5.605 4.527 -0.009 -0.118 0.311 278 F C -2.812 173.083 175.800 0.157 0.000 1.088 278 F CA -2.405 55.620 58.000 0.042 0.000 0.949 278 F CB 3.185 42.248 39.000 0.106 0.000 1.322 278 F HN 0.009 7.995 8.300 -0.523 0.000 0.461 279 S N -1.188 114.739 115.700 0.379 0.000 2.608 279 S HA 0.832 5.720 4.470 0.346 -0.210 0.291 279 S C -0.639 174.190 174.600 0.382 0.000 1.146 279 S CA -1.852 56.545 58.200 0.329 0.000 1.043 279 S CB 2.331 65.641 63.200 0.183 0.000 1.037 279 S HN 0.272 8.791 8.310 0.349 0.000 0.520 280 L N 0.193 121.582 121.223 0.277 0.000 2.381 280 L HA 0.822 5.455 4.340 0.195 -0.176 0.268 280 L C -1.415 175.518 176.870 0.105 0.000 0.997 280 L CA -1.181 53.751 54.840 0.153 0.000 0.818 280 L CB 4.160 46.195 42.059 -0.041 0.000 1.310 280 L HN 0.227 8.633 8.230 0.294 0.000 0.416 281 R N 1.116 121.675 120.500 0.099 0.000 2.584 281 R HA 0.393 4.767 4.340 0.056 0.000 0.276 281 R C -2.885 173.484 176.300 0.115 0.000 1.046 281 R CA -0.974 55.171 56.100 0.076 0.000 0.906 281 R CB 4.564 34.902 30.300 0.064 0.000 1.215 281 R HN 0.119 8.464 8.270 0.124 0.000 0.449 282 Y N 6.324 126.584 120.300 -0.067 0.000 2.361 282 Y HA 0.711 5.433 4.550 -0.032 -0.191 0.337 282 Y C -2.122 173.754 175.900 -0.039 0.000 0.965 282 Y CA -1.942 56.118 58.100 -0.068 0.000 1.091 282 Y CB 3.287 41.653 38.460 -0.157 0.000 1.182 282 Y HN 0.509 8.843 8.280 0.091 0.000 0.450 283 V N 8.079 127.561 119.914 -0.719 0.000 2.304 283 V HA 0.317 4.221 4.120 -0.360 0.000 0.278 283 V C -1.993 173.649 176.094 -0.754 0.000 1.018 283 V CA -3.358 58.630 62.300 -0.520 0.000 0.814 283 V CB 0.248 31.910 31.823 -0.269 0.000 1.021 283 V HN 0.199 7.902 8.190 -0.812 0.000 0.440 284 P HA -0.046 4.152 4.420 -0.370 0.000 0.217 284 P C 0.760 177.981 177.300 -0.131 0.000 1.150 284 P CA 2.352 65.263 63.100 -0.315 0.000 0.832 284 P CB 0.254 31.891 31.700 -0.106 0.000 0.787 285 T N -1.849 112.616 114.554 -0.150 0.000 2.746 285 T HA -0.247 4.065 4.350 -0.065 0.000 0.267 285 T C 1.350 176.047 174.700 -0.005 0.000 1.039 285 T CA 3.023 65.080 62.100 -0.071 0.000 1.142 285 T CB -0.228 68.591 68.868 -0.082 0.000 0.866 285 T HN -0.181 7.954 8.240 -0.176 0.000 0.444 286 A N -1.050 121.736 122.820 -0.056 0.000 2.123 286 A HA 0.131 4.452 4.320 0.003 0.000 0.214 286 A C 0.662 178.247 177.584 0.002 0.000 1.152 286 A CA 0.046 52.068 52.037 -0.026 0.000 0.728 286 A CB 0.233 19.201 19.000 -0.053 0.000 0.814 286 A HN -0.393 7.690 8.150 -0.110 0.000 0.464 287 G N -0.851 107.931 108.800 -0.030 0.000 2.295 287 G HA2 -0.412 3.650 3.960 0.091 0.000 0.287 287 G HA3 -0.412 3.666 3.960 0.165 -0.018 0.287 287 G C -1.470 173.485 174.900 0.091 0.000 1.055 287 G CA 0.305 45.450 45.100 0.076 0.000 0.922 287 G HN -0.366 7.706 8.290 -0.097 0.160 0.503 288 K N 0.316 120.673 120.400 -0.072 0.000 2.293 288 K HA 0.608 5.142 4.320 0.115 -0.145 0.267 288 K C -2.261 174.409 176.600 0.116 0.000 1.010 288 K CA -1.446 54.863 56.287 0.037 0.000 0.875 288 K CB 2.920 35.408 32.500 -0.019 0.000 1.106 288 K HN -0.747 7.350 8.250 -0.255 0.000 0.450 289 L N 9.473 130.878 121.223 0.303 0.000 2.280 289 L HA 0.779 5.539 4.340 0.401 -0.180 0.287 289 L C -2.039 175.018 176.870 0.312 0.000 1.023 289 L CA -1.386 53.685 54.840 0.385 0.000 0.819 289 L CB 2.934 45.259 42.059 0.444 0.000 1.212 289 L HN 0.524 8.939 8.230 0.309 0.000 0.420 290 T N 9.996 124.686 114.554 0.227 0.000 2.797 290 T HA 0.627 5.260 4.350 0.178 -0.176 0.279 290 T C -1.599 173.234 174.700 0.221 0.000 0.991 290 T CA -0.435 61.776 62.100 0.183 0.000 0.979 290 T CB 1.869 70.796 68.868 0.098 0.000 0.943 290 T HN 0.601 8.961 8.240 0.201 0.000 0.444 291 V N 7.159 127.228 119.914 0.257 0.000 2.444 291 V HA 0.582 5.078 4.120 0.265 -0.217 0.294 291 V C -1.765 174.488 176.094 0.265 0.000 1.022 291 V CA -1.884 60.578 62.300 0.270 0.000 0.850 291 V CB 1.780 33.764 31.823 0.269 0.000 0.992 291 V HN 0.750 9.096 8.190 0.260 0.000 0.426 292 V N 7.797 127.856 119.914 0.241 0.000 2.357 292 V HA 0.339 4.736 4.120 0.183 -0.167 0.284 292 V C -0.410 175.832 176.094 0.246 0.000 1.018 292 V CA -1.638 60.782 62.300 0.201 0.000 0.841 292 V CB 1.202 33.100 31.823 0.126 0.000 0.991 292 V HN 0.038 8.384 8.190 0.260 0.000 0.437 293 I N 8.157 128.879 120.570 0.254 0.000 2.363 293 I HA -0.067 4.240 4.170 0.228 0.000 0.292 293 I C -0.199 176.040 176.117 0.204 0.000 1.075 293 I CA -0.956 60.469 61.300 0.208 0.000 1.333 293 I CB -2.357 35.707 38.000 0.107 0.000 1.415 293 I HN 0.335 8.728 8.210 0.305 0.000 0.502 294 L N 7.642 128.948 121.223 0.139 0.000 2.187 294 L HA 0.009 4.415 4.340 0.110 0.000 0.197 294 L C -0.524 176.350 176.870 0.007 0.000 1.090 294 L CA 2.615 57.489 54.840 0.058 0.000 0.781 294 L CB 0.860 42.883 42.059 -0.060 0.000 0.956 294 L HN 0.395 8.698 8.230 0.123 0.000 0.463 295 E N -7.654 112.475 120.200 -0.119 0.000 2.401 295 E HA 0.599 5.010 4.350 -0.104 -0.123 0.280 295 E C -2.493 174.087 176.600 -0.034 0.000 1.039 295 E CA -1.230 55.026 56.400 -0.240 0.000 0.814 295 E CB 3.443 32.602 29.700 -0.901 0.000 1.275 295 E HN -0.687 7.578 8.360 -0.158 0.000 0.448 296 A N -0.934 121.953 122.820 0.111 0.000 2.384 296 A HA 0.968 5.622 4.320 0.339 -0.131 0.312 296 A C -1.970 175.764 177.584 0.251 0.000 1.113 296 A CA -1.903 50.288 52.037 0.257 0.000 0.779 296 A CB 3.915 23.075 19.000 0.265 0.000 1.307 296 A HN 0.487 8.684 8.150 0.078 0.000 0.436 297 K N -1.514 119.056 120.400 0.283 0.000 2.512 297 K HA 0.471 4.876 4.320 0.142 0.000 0.263 297 K C -0.876 175.778 176.600 0.090 0.000 0.966 297 K CA -1.592 54.788 56.287 0.154 0.000 0.851 297 K CB 3.830 36.374 32.500 0.073 0.000 1.395 297 K HN 0.283 8.730 8.250 0.328 0.000 0.440 298 N N -2.618 116.114 118.700 0.054 0.000 2.735 298 N HA -0.403 4.354 4.740 0.029 0.000 0.248 298 N C -1.027 174.513 175.510 0.050 0.000 1.083 298 N CA 1.316 54.385 53.050 0.032 0.000 0.703 298 N CB -1.831 36.652 38.487 -0.007 0.000 1.005 298 N HN 0.772 9.186 8.380 0.057 0.000 0.550 299 L N -2.234 119.033 121.223 0.072 0.000 2.461 299 L HA -0.191 4.380 4.340 0.076 -0.185 0.272 299 L C 0.562 177.466 176.870 0.056 0.000 1.197 299 L CA 0.575 55.460 54.840 0.075 0.000 0.836 299 L CB 0.447 42.562 42.059 0.093 0.000 1.105 299 L HN -0.506 7.764 8.230 0.082 0.009 0.477 300 K N 3.134 123.563 120.400 0.049 0.000 2.489 300 K HA -0.204 4.136 4.320 0.034 0.000 0.278 300 K C -0.180 176.446 176.600 0.043 0.000 1.000 300 K CA 0.551 56.861 56.287 0.039 0.000 1.012 300 K CB 0.841 33.361 32.500 0.034 0.000 0.903 300 K HN -0.187 8.094 8.250 0.051 0.000 0.485 301 K N 5.788 126.210 120.400 0.038 0.000 2.379 301 K HA -0.116 4.232 4.320 0.046 0.000 0.284 301 K C -0.099 176.523 176.600 0.037 0.000 1.044 301 K CA 1.196 57.507 56.287 0.039 0.000 0.974 301 K CB 0.314 32.834 32.500 0.033 0.000 0.962 301 K HN 0.364 8.633 8.250 0.033 0.000 0.474 302 M N 2.556 122.181 119.600 0.043 0.000 2.470 302 M HA 0.134 4.633 4.480 0.032 0.000 0.262 302 M C 0.229 176.551 176.300 0.036 0.000 1.211 302 M CA -0.283 55.040 55.300 0.039 0.000 1.125 302 M CB 1.125 33.753 32.600 0.046 0.000 1.480 302 M HN 0.219 8.538 8.290 0.049 0.000 0.541 303 D N 1.788 122.213 120.400 0.041 0.000 2.277 303 D HA 0.197 4.856 4.640 0.032 0.000 0.249 303 D C -0.195 176.122 176.300 0.029 0.000 1.134 303 D CA -0.900 53.121 54.000 0.036 0.000 0.863 303 D CB 0.779 41.606 40.800 0.045 0.000 1.143 303 D HN -0.069 8.328 8.370 0.046 0.000 0.458 304 V N 1.654 121.582 119.914 0.022 0.000 2.509 304 V HA -0.110 4.021 4.120 0.018 0.000 0.297 304 V C 0.982 177.088 176.094 0.020 0.000 1.014 304 V CA 0.901 63.212 62.300 0.019 0.000 1.127 304 V CB -0.350 31.481 31.823 0.014 0.000 0.925 304 V HN 0.312 8.514 8.190 0.020 0.000 0.480 305 G N 5.060 113.872 108.800 0.019 0.000 2.179 305 G HA2 -0.273 3.698 3.960 0.018 0.000 0.257 305 G HA3 -0.273 3.698 3.960 0.018 0.000 0.257 305 G C -0.966 173.948 174.900 0.024 0.000 1.010 305 G CA 0.082 45.194 45.100 0.020 0.000 0.736 305 G HN 0.475 8.776 8.290 0.018 0.000 0.513 306 G N -2.464 106.353 108.800 0.028 0.000 2.896 306 G HA2 0.421 4.400 3.960 0.032 0.000 0.247 306 G HA3 0.421 4.403 3.960 0.037 0.000 0.247 306 G C -2.607 172.315 174.900 0.038 0.000 1.187 306 G CA 0.069 45.189 45.100 0.034 0.000 0.837 306 G HN -0.541 7.741 8.290 0.028 0.025 0.559 307 L N -2.422 118.829 121.223 0.047 0.000 2.726 307 L HA 0.388 4.756 4.340 0.047 0.000 0.220 307 L C -1.620 175.288 176.870 0.063 0.000 1.692 307 L CA -0.530 54.341 54.840 0.052 0.000 2.831 307 L CB 1.827 43.919 42.059 0.054 0.000 2.626 307 L HN 0.130 8.390 8.230 0.051 0.000 0.786 308 S N -4.361 111.387 115.700 0.078 0.000 2.618 308 S HA 0.244 4.770 4.470 0.093 0.000 0.277 308 S C -2.169 172.507 174.600 0.127 0.000 1.138 308 S CA -0.449 57.810 58.200 0.098 0.000 0.844 308 S CB 2.901 66.159 63.200 0.095 0.000 1.127 308 S HN -0.276 8.082 8.310 0.080 0.000 0.474 309 D N 1.900 122.402 120.400 0.170 0.000 2.517 309 D HA 0.872 5.776 4.640 0.185 -0.153 0.301 309 D C -2.166 174.313 176.300 0.298 0.000 1.202 309 D CA -2.142 51.992 54.000 0.223 0.000 0.910 309 D CB 1.242 42.206 40.800 0.275 0.000 1.021 309 D HN 0.250 9.069 8.370 0.175 -0.344 0.499 310 P HA 0.821 5.634 4.420 0.249 -0.244 0.278 310 P C -1.181 176.393 177.300 0.457 0.000 1.238 310 P CA -0.786 62.494 63.100 0.301 0.000 0.794 310 P CB 0.986 32.841 31.700 0.258 0.000 0.955 311 Y N -2.672 117.748 120.300 0.201 0.000 2.638 311 Y HA 0.309 4.968 4.550 0.182 0.000 0.339 311 Y C -2.890 172.980 175.900 -0.050 0.000 1.084 311 Y CA -2.380 55.787 58.100 0.111 0.000 1.068 311 Y CB 2.562 41.071 38.460 0.082 0.000 1.294 311 Y HN 0.166 8.525 8.280 0.132 0.000 0.480 312 V N -0.244 119.554 119.914 -0.192 0.000 2.588 312 V HA 0.735 4.866 4.120 -0.330 -0.208 0.304 312 V C -0.746 175.201 176.094 -0.245 0.000 1.042 312 V CA -1.701 60.409 62.300 -0.317 0.000 0.877 312 V CB 3.174 34.734 31.823 -0.438 0.000 0.996 312 V HN 0.281 8.416 8.190 -0.090 0.000 0.425 313 K N 5.729 125.972 120.400 -0.262 0.000 2.164 313 K HA 0.633 4.931 4.320 -0.295 -0.156 0.258 313 K C -1.201 175.198 176.600 -0.336 0.000 0.951 313 K CA -1.312 54.806 56.287 -0.281 0.000 0.844 313 K CB 2.906 35.283 32.500 -0.206 0.000 1.099 313 K HN 0.346 8.437 8.250 -0.264 0.000 0.435 314 I N 2.197 122.506 120.570 -0.434 0.000 2.439 314 I HA 0.614 4.833 4.170 -0.266 -0.209 0.285 314 I C -1.238 174.704 176.117 -0.291 0.000 1.021 314 I CA -1.008 60.099 61.300 -0.321 0.000 1.091 314 I CB 2.104 39.929 38.000 -0.292 0.000 1.242 314 I HN 0.435 8.350 8.210 -0.492 0.000 0.439 315 H N 6.538 125.517 119.070 -0.152 0.000 2.495 315 H HA 0.743 5.425 4.556 -0.094 -0.182 0.348 315 H C -1.354 173.789 175.328 -0.309 0.000 1.113 315 H CA -1.608 54.344 56.048 -0.160 0.000 1.195 315 H CB 3.649 33.326 29.762 -0.141 0.000 1.521 315 H HN 0.628 8.879 8.280 -0.047 0.000 0.509 316 L N 4.857 125.921 121.223 -0.266 0.000 2.276 316 L HA 0.576 4.806 4.340 -0.457 -0.164 0.286 316 L C -2.085 174.663 176.870 -0.202 0.000 1.061 316 L CA -0.937 53.663 54.840 -0.400 0.000 0.807 316 L CB 1.918 43.630 42.059 -0.578 0.000 1.177 316 L HN 0.058 8.182 8.230 -0.176 0.000 0.429 317 M N 5.417 124.885 119.600 -0.219 0.000 2.572 317 M HA 0.862 5.445 4.480 -0.159 -0.198 0.299 317 M C -1.888 174.301 176.300 -0.185 0.000 1.205 317 M CA -1.135 54.048 55.300 -0.196 0.000 0.876 317 M CB 5.064 37.514 32.600 -0.250 0.000 1.728 317 M HN 0.619 8.758 8.290 -0.253 0.000 0.458 318 Q N 0.086 119.794 119.800 -0.153 0.000 2.295 318 Q HA 0.308 4.560 4.340 -0.147 0.000 0.268 318 Q C -1.403 174.527 176.000 -0.117 0.000 1.010 318 Q CA -0.170 55.551 55.803 -0.137 0.000 0.856 318 Q CB 4.072 32.736 28.738 -0.123 0.000 1.349 318 Q HN 0.176 8.362 8.270 -0.140 0.000 0.412 319 N N 6.293 124.932 118.700 -0.103 0.000 2.727 319 N HA -0.302 4.403 4.740 -0.058 0.000 0.249 319 N C -0.038 175.419 175.510 -0.088 0.000 1.048 319 N CA 1.141 54.144 53.050 -0.078 0.000 0.714 319 N CB -0.373 38.072 38.487 -0.069 0.000 0.959 319 N HN 1.061 9.384 8.380 -0.096 0.000 0.544 320 G N -4.851 103.877 108.800 -0.119 0.000 2.184 320 G HA2 -0.393 3.640 3.960 -0.152 0.000 0.264 320 G HA3 -0.393 3.504 3.960 -0.104 0.000 0.264 320 G C -0.710 174.116 174.900 -0.123 0.000 0.975 320 G CA 0.251 45.276 45.100 -0.125 0.000 0.642 320 G HN 0.524 8.718 8.290 -0.141 0.011 0.536 321 K N 1.728 122.059 120.400 -0.115 0.000 2.213 321 K HA 0.192 4.456 4.320 -0.092 0.000 0.270 321 K C -0.677 175.858 176.600 -0.110 0.000 1.002 321 K CA -1.657 54.572 56.287 -0.098 0.000 0.868 321 K CB 0.840 33.296 32.500 -0.074 0.000 1.093 321 K HN -0.301 7.708 8.250 -0.115 0.172 0.454 322 R N 5.129 125.567 120.500 -0.104 0.000 2.288 322 R HA -0.062 4.219 4.340 -0.097 0.000 0.330 322 R C 0.272 176.559 176.300 -0.022 0.000 1.069 322 R CA 0.542 56.595 56.100 -0.078 0.000 0.941 322 R CB -0.853 29.394 30.300 -0.089 0.000 0.998 322 R HN 0.574 8.782 8.270 -0.102 0.000 0.452 323 L N 4.628 125.839 121.223 -0.021 0.000 2.168 323 L HA -0.028 4.311 4.340 -0.001 0.000 0.203 323 L C 0.810 177.711 176.870 0.051 0.000 1.078 323 L CA 1.776 56.617 54.840 0.000 0.000 0.780 323 L CB 0.618 42.663 42.059 -0.023 0.000 0.939 323 L HN 0.599 8.803 8.230 -0.044 0.000 0.451 324 K N -3.488 116.962 120.400 0.082 0.000 2.527 324 K HA 0.339 4.741 4.320 0.136 0.000 0.260 324 K C -2.073 174.630 176.600 0.172 0.000 0.937 324 K CA -1.095 55.289 56.287 0.163 0.000 0.826 324 K CB 4.158 36.847 32.500 0.315 0.000 1.359 324 K HN -0.768 7.515 8.250 0.055 0.000 0.434 325 K N 1.831 122.303 120.400 0.120 0.000 2.443 325 K HA 0.714 5.076 4.320 -0.191 -0.157 0.252 325 K C -0.712 175.843 176.600 -0.074 0.000 0.933 325 K CA -1.154 55.098 56.287 -0.059 0.000 0.792 325 K CB 3.079 35.549 32.500 -0.049 0.000 1.185 325 K HN 0.257 8.575 8.250 0.113 0.000 0.425 326 K N 1.700 121.981 120.400 -0.197 0.000 2.480 326 K HA 0.500 4.735 4.320 -0.142 0.000 0.258 326 K C -2.167 174.195 176.600 -0.397 0.000 0.990 326 K CA -1.254 54.878 56.287 -0.258 0.000 0.857 326 K CB 4.544 36.853 32.500 -0.320 0.000 1.384 326 K HN 0.597 8.676 8.250 -0.284 0.000 0.446 327 K N -0.576 119.632 120.400 -0.319 0.000 2.551 327 K HA 0.854 5.142 4.320 -0.335 -0.170 0.269 327 K C -1.051 175.530 176.600 -0.031 0.000 0.949 327 K CA -1.495 54.665 56.287 -0.212 0.000 0.849 327 K CB 3.795 36.290 32.500 -0.008 0.000 1.411 327 K HN 0.102 8.243 8.250 -0.181 0.000 0.432 328 T N -0.248 114.321 114.554 0.025 0.000 2.788 328 T HA 0.294 5.017 4.350 0.391 -0.138 0.280 328 T C 1.023 175.827 174.700 0.173 0.000 0.984 328 T CA -1.237 60.982 62.100 0.199 0.000 0.972 328 T CB 1.291 70.169 68.868 0.017 0.000 1.039 328 T HN 0.272 8.483 8.240 -0.048 0.000 0.530 329 T N -1.918 112.761 114.554 0.207 0.000 2.734 329 T HA -0.093 4.285 4.350 0.047 0.000 0.314 329 T C -0.346 174.488 174.700 0.222 0.000 1.057 329 T CA 0.316 62.503 62.100 0.145 0.000 1.047 329 T CB 0.481 69.429 68.868 0.133 0.000 0.991 329 T HN 0.055 8.846 8.240 0.244 -0.404 0.540 330 I N 0.392 121.006 120.570 0.074 0.000 2.353 330 I HA -0.119 4.336 4.170 0.259 -0.129 0.293 330 I C -0.143 176.040 176.117 0.109 0.000 0.992 330 I CA -0.477 60.879 61.300 0.095 0.000 1.268 330 I CB 1.269 39.148 38.000 -0.202 0.000 1.387 330 I HN -0.054 8.143 8.210 -0.021 0.000 0.478 331 K N 7.871 128.371 120.400 0.166 0.000 2.182 331 K HA 0.270 4.612 4.320 0.037 0.000 0.262 331 K C -1.299 175.356 176.600 0.091 0.000 0.957 331 K CA -2.909 53.420 56.287 0.069 0.000 0.842 331 K CB 1.086 33.566 32.500 -0.032 0.000 1.099 331 K HN 0.148 8.554 8.250 0.260 0.000 0.438 332 K N 1.739 122.176 120.400 0.062 0.000 2.156 332 K HA 0.071 4.604 4.320 0.104 -0.150 0.271 332 K C 0.733 177.374 176.600 0.070 0.000 0.995 332 K CA -1.879 54.454 56.287 0.077 0.000 0.890 332 K CB 0.152 32.687 32.500 0.058 0.000 1.073 332 K HN 0.069 8.343 8.250 0.041 0.000 0.454 333 N N 4.059 122.809 118.700 0.082 0.000 2.696 333 N HA -0.470 4.379 4.740 0.072 -0.066 0.256 333 N C -1.697 173.851 175.510 0.062 0.000 1.031 333 N CA 1.493 54.584 53.050 0.068 0.000 0.730 333 N CB -0.832 37.687 38.487 0.054 0.000 0.894 333 N HN 0.577 9.298 8.380 0.098 -0.282 0.544 334 T N -1.833 112.765 114.554 0.073 0.000 2.932 334 T HA 0.242 4.630 4.350 0.064 0.000 0.318 334 T C -2.310 172.440 174.700 0.084 0.000 1.265 334 T CA -1.933 60.209 62.100 0.071 0.000 1.036 334 T CB 1.265 70.171 68.868 0.063 0.000 1.209 334 T HN -0.237 8.054 8.240 0.085 0.000 0.484 335 L N 2.196 123.467 121.223 0.080 0.000 2.640 335 L HA 0.176 4.571 4.340 0.092 0.000 0.230 335 L C -0.984 175.946 176.870 0.100 0.000 1.123 335 L CA -0.280 54.611 54.840 0.086 0.000 0.900 335 L CB 0.222 42.322 42.059 0.068 0.000 1.146 335 L HN 0.111 8.385 8.230 0.074 0.000 0.484 336 N N -1.286 117.479 118.700 0.108 0.000 2.703 336 N HA 0.468 5.466 4.740 0.136 -0.177 0.283 336 N C -2.300 173.298 175.510 0.148 0.000 1.851 336 N CA -2.446 50.686 53.050 0.137 0.000 0.826 336 N CB 2.999 41.579 38.487 0.155 0.000 1.239 336 N HN -0.470 7.919 8.380 0.101 0.052 0.495 337 P HA 0.146 4.548 4.420 -0.031 0.000 0.275 337 P C -2.019 175.187 177.300 -0.157 0.000 1.227 337 P CA -0.135 62.921 63.100 -0.074 0.000 0.781 337 P CB 0.998 32.570 31.700 -0.213 0.000 0.906 338 Y N 0.112 120.247 120.300 -0.275 0.000 2.341 338 Y HA 0.112 4.738 4.550 -0.060 -0.112 0.337 338 Y C -0.166 175.516 175.900 -0.363 0.000 1.014 338 Y CA -0.460 57.531 58.100 -0.182 0.000 1.111 338 Y CB 2.587 41.013 38.460 -0.056 0.000 1.194 338 Y HN -0.062 8.262 8.280 0.074 0.000 0.462 339 Y N 0.942 121.332 120.300 0.150 0.000 2.583 339 Y HA 0.094 4.724 4.550 0.132 0.000 0.270 339 Y C 0.188 176.156 175.900 0.113 0.000 1.113 339 Y CA 0.630 58.807 58.100 0.129 0.000 1.307 339 Y CB 1.739 40.274 38.460 0.124 0.000 1.369 339 Y HN 0.318 8.711 8.280 0.189 0.000 0.506 340 N N -0.221 118.642 118.700 0.272 0.000 2.714 340 N HA -0.356 4.529 4.740 0.151 -0.055 0.253 340 N C -1.631 173.944 175.510 0.109 0.000 1.024 340 N CA 0.735 53.884 53.050 0.165 0.000 0.726 340 N CB -0.826 37.740 38.487 0.132 0.000 0.908 340 N HN -0.317 8.234 8.380 0.286 0.000 0.542 341 E N -1.151 119.123 120.200 0.124 0.000 2.176 341 E HA 0.328 4.611 4.350 -0.111 0.000 0.267 341 E C -1.939 174.525 176.600 -0.227 0.000 0.893 341 E CA -0.988 55.384 56.400 -0.047 0.000 0.761 341 E CB 3.869 33.610 29.700 0.068 0.000 1.133 341 E HN -0.638 7.841 8.360 0.198 0.000 0.409 342 S N 2.516 117.926 115.700 -0.482 0.000 2.525 342 S HA 0.523 5.027 4.470 -0.190 -0.149 0.290 342 S C -0.764 173.281 174.600 -0.926 0.000 1.152 342 S CA -1.044 56.895 58.200 -0.436 0.000 1.072 342 S CB 1.141 64.211 63.200 -0.216 0.000 1.027 342 S HN 0.269 8.301 8.310 -0.464 0.000 0.500 343 F N 4.428 124.333 119.950 -0.075 0.000 2.588 343 F HA 0.362 4.762 4.527 -0.212 0.000 0.310 343 F C -1.489 174.160 175.800 -0.250 0.000 1.082 343 F CA -1.125 56.756 58.000 -0.198 0.000 0.929 343 F CB 4.670 43.536 39.000 -0.224 0.000 1.254 343 F HN 0.154 8.457 8.300 0.004 0.000 0.455 344 S N 0.525 116.076 115.700 -0.249 0.000 2.570 344 S HA 0.979 5.574 4.470 -0.080 -0.173 0.286 344 S C -1.401 172.896 174.600 -0.504 0.000 1.099 344 S CA -1.651 56.413 58.200 -0.226 0.000 0.913 344 S CB 3.079 66.237 63.200 -0.070 0.000 1.085 344 S HN 0.082 8.226 8.310 -0.277 0.000 0.480 345 F N -0.356 119.657 119.950 0.105 0.000 2.577 345 F HA 0.309 4.884 4.527 0.080 0.000 0.318 345 F C -1.145 174.718 175.800 0.104 0.000 1.065 345 F CA -1.187 56.870 58.000 0.096 0.000 0.929 345 F CB 4.946 44.005 39.000 0.099 0.000 1.237 345 F HN 0.619 9.053 8.300 0.224 0.000 0.468 346 E N 2.778 123.146 120.200 0.279 0.000 2.081 346 E HA 0.563 5.213 4.350 0.194 -0.183 0.276 346 E C -1.002 175.721 176.600 0.205 0.000 0.950 346 E CA -0.907 55.613 56.400 0.200 0.000 0.776 346 E CB 1.082 30.858 29.700 0.126 0.000 1.094 346 E HN 0.356 8.884 8.360 0.279 0.000 0.402 347 V N 6.089 126.149 119.914 0.243 0.000 2.445 347 V HA 0.357 4.561 4.120 0.139 0.000 0.283 347 V C -2.466 173.779 176.094 0.251 0.000 1.014 347 V CA -3.116 59.308 62.300 0.207 0.000 0.852 347 V CB 2.426 34.361 31.823 0.186 0.000 1.021 347 V HN 0.070 8.435 8.190 0.293 0.000 0.435 348 P HA 0.059 4.585 4.420 0.178 0.000 0.268 348 P C 0.923 178.302 177.300 0.132 0.000 1.208 348 P CA -0.083 63.085 63.100 0.112 0.000 0.777 348 P CB 0.440 32.122 31.700 -0.030 0.000 0.875 349 F N 2.840 122.907 119.950 0.195 0.000 2.269 349 F HA -0.139 4.586 4.527 0.330 0.000 0.301 349 F C 1.794 177.658 175.800 0.106 0.000 1.082 349 F CA 2.439 60.570 58.000 0.218 0.000 1.360 349 F CB -0.887 38.228 39.000 0.191 0.000 1.041 349 F HN 0.635 9.095 8.300 0.266 0.000 0.512 350 E N -1.688 118.205 120.200 -0.512 0.000 2.478 350 E HA -0.169 4.097 4.350 -0.141 0.000 0.198 350 E C 0.671 177.196 176.600 -0.125 0.000 1.046 350 E CA 2.157 58.380 56.400 -0.294 0.000 0.870 350 E CB -1.332 28.124 29.700 -0.407 0.000 0.818 350 E HN 0.256 8.086 8.360 -0.851 0.020 0.527 351 Q N -4.876 114.872 119.800 -0.086 0.000 2.317 351 Q HA 0.166 4.458 4.340 -0.080 0.000 0.220 351 Q C 1.523 177.506 176.000 -0.029 0.000 0.873 351 Q CA -0.395 55.371 55.803 -0.061 0.000 0.936 351 Q CB 0.855 29.561 28.738 -0.053 0.000 1.105 351 Q HN -0.130 7.921 8.270 -0.076 0.173 0.520 352 I N 1.457 122.018 120.570 -0.015 0.000 2.493 352 I HA -0.365 3.786 4.170 -0.030 0.000 0.254 352 I C 0.701 176.886 176.117 0.113 0.000 1.160 352 I CA 1.555 62.819 61.300 -0.059 0.000 1.445 352 I CB 0.294 38.016 38.000 -0.463 0.000 1.086 352 I HN -0.863 7.350 8.210 0.006 0.000 0.433 353 Q N -3.581 116.276 119.800 0.094 0.000 2.444 353 Q HA -0.187 4.363 4.340 0.349 0.000 0.206 353 Q C 0.145 176.174 176.000 0.047 0.000 0.948 353 Q CA 1.766 57.675 55.803 0.177 0.000 0.946 353 Q CB -0.398 28.423 28.738 0.138 0.000 1.027 353 Q HN 0.318 8.619 8.270 0.051 0.000 0.513 354 K N -3.812 116.536 120.400 -0.087 0.000 2.374 354 K HA 0.156 4.096 4.320 -0.633 0.000 0.202 354 K C -0.981 175.486 176.600 -0.221 0.000 1.040 354 K CA -0.617 55.474 56.287 -0.327 0.000 1.085 354 K CB 0.984 33.296 32.500 -0.312 0.000 0.873 354 K HN -0.406 7.751 8.250 -0.046 0.065 0.539 355 V N -4.434 115.419 119.914 -0.102 0.000 3.093 355 V HA 0.718 4.864 4.120 -0.152 -0.117 0.320 355 V C -1.237 174.706 176.094 -0.252 0.000 1.093 355 V CA -3.779 58.438 62.300 -0.138 0.000 1.016 355 V CB 2.434 34.204 31.823 -0.087 0.000 1.096 355 V HN -0.994 7.179 8.190 -0.030 0.000 0.452 356 Q N -0.779 118.845 119.800 -0.293 0.000 2.377 356 Q HA 0.773 5.006 4.340 -0.475 -0.179 0.271 356 Q C -0.903 174.897 176.000 -0.334 0.000 1.077 356 Q CA -1.532 54.046 55.803 -0.376 0.000 0.820 356 Q CB 3.743 32.216 28.738 -0.441 0.000 1.347 356 Q HN 0.117 8.232 8.270 -0.258 0.000 0.444 357 V N 3.716 123.447 119.914 -0.306 0.000 2.357 357 V HA 0.527 4.651 4.120 -0.290 -0.177 0.284 357 V C -1.675 174.330 176.094 -0.148 0.000 1.018 357 V CA -1.104 61.055 62.300 -0.235 0.000 0.841 357 V CB 1.216 32.953 31.823 -0.143 0.000 0.991 357 V HN 0.382 8.363 8.190 -0.348 0.000 0.437 358 V N 8.175 128.006 119.914 -0.138 0.000 2.398 358 V HA 0.440 4.720 4.120 0.012 -0.152 0.286 358 V C -1.209 174.828 176.094 -0.095 0.000 1.026 358 V CA -1.527 60.739 62.300 -0.055 0.000 0.868 358 V CB 1.412 33.205 31.823 -0.050 0.000 0.982 358 V HN 0.721 8.817 8.190 -0.157 0.000 0.443 359 V N 8.481 128.329 119.914 -0.111 0.000 2.407 359 V HA 0.651 4.836 4.120 -0.211 -0.192 0.291 359 V C -0.961 175.088 176.094 -0.076 0.000 1.018 359 V CA -1.450 60.744 62.300 -0.177 0.000 0.842 359 V CB 2.102 33.721 31.823 -0.340 0.000 0.996 359 V HN 0.697 8.850 8.190 -0.063 0.000 0.426 360 T N 9.196 123.695 114.554 -0.091 0.000 2.824 360 T HA 0.464 4.931 4.350 -0.039 -0.141 0.282 360 T C -1.434 173.186 174.700 -0.133 0.000 0.993 360 T CA -0.871 61.186 62.100 -0.072 0.000 0.967 360 T CB 2.487 71.327 68.868 -0.047 0.000 0.960 360 T HN 0.485 8.648 8.240 -0.128 0.000 0.441 361 V N 6.567 126.423 119.914 -0.098 0.000 2.394 361 V HA 0.508 4.681 4.120 -0.190 -0.167 0.282 361 V C -1.475 174.521 176.094 -0.163 0.000 1.031 361 V CA -0.896 61.329 62.300 -0.125 0.000 0.881 361 V CB 0.330 32.146 31.823 -0.013 0.000 0.982 361 V HN 0.372 8.531 8.190 -0.052 0.000 0.451 362 L N 6.341 127.368 121.223 -0.326 0.000 2.323 362 L HA 0.482 4.853 4.340 -0.158 -0.126 0.265 362 L C -1.739 175.048 176.870 -0.139 0.000 1.012 362 L CA -1.204 53.454 54.840 -0.304 0.000 0.820 362 L CB 3.646 45.381 42.059 -0.540 0.000 1.334 362 L HN 0.686 8.636 8.230 -0.466 0.000 0.427 363 D N -0.433 119.983 120.400 0.028 0.000 2.280 363 D HA 0.088 4.964 4.640 0.199 -0.117 0.243 363 D C -1.630 174.848 176.300 0.296 0.000 1.129 363 D CA -1.158 52.939 54.000 0.161 0.000 0.848 363 D CB 2.015 42.875 40.800 0.100 0.000 1.107 363 D HN -0.194 8.184 8.370 0.014 0.000 0.471 364 Y N 6.917 127.407 120.300 0.318 0.000 2.346 364 Y HA -0.134 4.809 4.550 0.351 -0.183 0.330 364 Y C -1.615 174.368 175.900 0.138 0.000 1.178 364 Y CA 1.350 59.615 58.100 0.275 0.000 1.331 364 Y CB 1.468 40.033 38.460 0.177 0.000 1.253 364 Y HN 0.109 8.726 8.280 0.561 0.000 0.529 365 D N 5.130 125.061 120.400 -0.782 0.000 2.753 365 D HA 0.212 4.490 4.640 -0.603 0.000 0.224 365 D C -1.131 174.569 176.300 -1.000 0.000 1.213 365 D CA -0.990 52.576 54.000 -0.723 0.000 0.833 365 D CB 2.879 43.520 40.800 -0.265 0.000 1.607 365 D HN -0.359 7.555 8.370 -0.761 0.000 0.463 366 K N 0.454 120.492 120.400 -0.605 0.000 2.362 366 K HA -0.188 3.952 4.320 -0.301 0.000 0.200 366 K C -0.217 176.287 176.600 -0.159 0.000 1.046 366 K CA 1.372 57.491 56.287 -0.281 0.000 0.952 366 K CB 0.304 32.791 32.500 -0.021 0.000 0.753 366 K HN 0.203 8.220 8.250 -0.388 0.000 0.466 367 I N 0.665 121.142 120.570 -0.154 0.000 2.545 367 I HA 0.026 4.157 4.170 -0.066 0.000 0.292 367 I C -0.788 175.278 176.117 -0.085 0.000 1.040 367 I CA -0.152 61.097 61.300 -0.085 0.000 1.068 367 I CB 2.021 39.991 38.000 -0.050 0.000 1.251 367 I HN -0.532 7.866 8.210 -0.179 -0.295 0.424 368 G N 3.036 111.803 108.800 -0.053 0.000 2.692 368 G HA2 -0.221 3.725 3.960 -0.023 0.000 0.686 368 G HA3 -0.221 3.716 3.960 -0.038 0.000 0.686 368 G C -1.626 173.256 174.900 -0.030 0.000 1.243 368 G CA -1.112 43.967 45.100 -0.036 0.000 0.782 368 G HN -0.177 8.088 8.290 -0.042 0.000 0.625 369 K N 0.437 120.832 120.400 -0.008 0.000 2.472 369 K HA -0.205 4.127 4.320 0.021 0.000 0.280 369 K C -0.265 176.344 176.600 0.016 0.000 1.028 369 K CA 0.518 56.812 56.287 0.011 0.000 1.045 369 K CB 0.396 32.904 32.500 0.013 0.000 0.902 369 K HN 0.107 8.353 8.250 -0.006 0.000 0.478 370 N N 4.079 122.808 118.700 0.049 0.000 2.497 370 N HA -0.089 4.675 4.740 0.041 0.000 0.268 370 N C -0.938 174.601 175.510 0.050 0.000 1.171 370 N CA 0.178 53.272 53.050 0.073 0.000 0.948 370 N CB 0.986 39.597 38.487 0.207 0.000 1.069 370 N HN 0.031 8.454 8.380 0.071 0.000 0.460 371 D N 2.159 122.578 120.400 0.031 0.000 2.351 371 D HA 0.060 4.707 4.640 0.011 0.000 0.251 371 D C -0.446 175.852 176.300 -0.002 0.000 1.137 371 D CA 0.028 54.036 54.000 0.014 0.000 0.879 371 D CB 1.103 41.911 40.800 0.014 0.000 1.181 371 D HN 0.086 8.475 8.370 0.032 0.000 0.448 372 A N 2.815 125.627 122.820 -0.013 0.000 2.440 372 A HA -0.015 4.378 4.320 -0.060 -0.108 0.251 372 A C -0.130 177.447 177.584 -0.012 0.000 1.089 372 A CA 0.470 52.489 52.037 -0.030 0.000 0.779 372 A CB 0.484 19.470 19.000 -0.024 0.000 1.022 372 A HN 0.396 8.542 8.150 -0.008 0.000 0.492 373 I N 2.654 123.216 120.570 -0.013 0.000 2.235 373 I HA -0.155 4.024 4.170 0.015 0.000 0.241 373 I C 0.303 176.429 176.117 0.014 0.000 1.085 373 I CA 2.476 63.782 61.300 0.010 0.000 1.378 373 I CB 0.972 38.985 38.000 0.023 0.000 1.076 373 I HN 0.070 8.261 8.210 -0.030 0.000 0.415 374 G N -5.806 103.001 108.800 0.011 0.000 2.441 374 G HA2 0.336 4.374 3.960 0.017 0.000 0.294 374 G HA3 0.336 4.316 3.960 0.033 0.000 0.294 374 G C -3.535 171.378 174.900 0.022 0.000 1.393 374 G CA 0.308 45.422 45.100 0.022 0.000 0.796 374 G HN -0.807 7.484 8.290 0.002 0.000 0.494 375 K N -3.386 117.035 120.400 0.035 0.000 2.578 375 K HA 0.968 5.440 4.320 0.036 -0.131 0.287 375 K C -2.688 173.946 176.600 0.057 0.000 1.010 375 K CA -1.126 55.184 56.287 0.039 0.000 0.889 375 K CB 4.516 37.032 32.500 0.027 0.000 1.514 375 K HN 0.429 8.768 8.250 0.039 -0.066 0.424 376 V N -2.027 117.925 119.914 0.062 0.000 3.188 376 V HA 0.320 4.447 4.120 0.012 0.000 0.305 376 V C -3.118 173.029 176.094 0.088 0.000 1.232 376 V CA -1.591 60.733 62.300 0.040 0.000 1.043 376 V CB 4.512 36.362 31.823 0.044 0.000 1.068 376 V HN 0.236 8.459 8.190 0.054 0.000 0.439 377 F N 1.545 121.449 119.950 -0.077 0.000 2.599 377 F HA 0.992 5.588 4.527 -0.144 -0.156 0.311 377 F C -2.440 173.276 175.800 -0.139 0.000 1.076 377 F CA -2.323 55.598 58.000 -0.131 0.000 0.937 377 F CB 3.392 42.297 39.000 -0.158 0.000 1.282 377 F HN -0.223 7.938 8.300 -0.232 0.000 0.460 378 V N -4.726 115.213 119.914 0.042 0.000 2.919 378 V HA 0.409 4.445 4.120 -0.139 0.000 0.316 378 V C -1.343 174.452 176.094 -0.500 0.000 1.077 378 V CA -2.557 59.674 62.300 -0.114 0.000 0.977 378 V CB 2.951 34.840 31.823 0.111 0.000 1.039 378 V HN 0.158 8.380 8.190 0.054 0.000 0.441 379 G N 1.852 110.083 108.800 -0.950 0.000 2.384 379 G HA2 -0.275 1.833 3.960 -3.087 0.000 0.200 379 G HA3 -0.275 2.841 3.960 -1.660 -0.152 0.200 379 G C -1.771 172.807 174.900 -0.537 0.000 1.205 379 G CA -0.423 43.685 45.100 -1.654 0.000 1.116 379 G HN -0.709 7.192 8.290 -0.648 0.000 0.547 380 Y N 4.435 124.483 120.300 -0.421 0.000 2.620 380 Y HA -0.328 4.155 4.550 -0.112 0.000 0.330 380 Y C -0.429 175.465 175.900 -0.010 0.000 1.186 380 Y CA 2.707 60.714 58.100 -0.155 0.000 1.467 380 Y CB 0.589 38.970 38.460 -0.132 0.000 1.262 380 Y HN -0.071 8.072 8.280 -0.228 0.000 0.550 381 N N 1.963 120.389 118.700 -0.456 0.000 2.909 381 N HA -0.313 4.216 4.740 -0.352 0.000 0.242 381 N C -1.266 174.220 175.510 -0.039 0.000 0.975 381 N CA 0.696 53.589 53.050 -0.262 0.000 0.921 381 N CB -0.400 37.975 38.487 -0.187 0.000 1.112 381 N HN 0.331 8.353 8.380 -0.597 0.000 0.581 382 S N -0.857 114.799 115.700 -0.074 0.000 2.600 382 S HA 0.012 4.173 4.470 -0.515 0.000 0.265 382 S C -0.854 173.642 174.600 -0.174 0.000 1.325 382 S CA 0.582 58.618 58.200 -0.274 0.000 1.002 382 S CB 1.041 64.071 63.200 -0.283 0.000 0.921 382 S HN -0.346 7.864 8.310 -0.068 0.059 0.554 383 T N -3.798 110.645 114.554 -0.185 0.000 2.865 383 T HA 0.178 4.489 4.350 -0.065 0.000 0.294 383 T C 0.393 175.061 174.700 -0.054 0.000 1.119 383 T CA -1.240 60.801 62.100 -0.097 0.000 1.007 383 T CB 2.984 71.791 68.868 -0.102 0.000 1.225 383 T HN -0.312 7.775 8.240 -0.255 0.000 0.515 384 G N 1.245 110.033 108.800 -0.020 0.000 2.611 384 G HA2 -0.537 3.424 3.960 0.002 0.000 0.301 384 G HA3 -0.537 3.474 3.960 -0.007 -0.055 0.301 384 G C -0.213 174.707 174.900 0.034 0.000 1.233 384 G CA 1.261 46.361 45.100 0.001 0.000 0.993 384 G HN 0.458 8.737 8.290 -0.019 0.000 0.553 385 A N 2.577 125.424 122.820 0.044 0.000 2.067 385 A HA -0.175 4.173 4.320 0.045 0.000 0.219 385 A C 2.299 180.000 177.584 0.194 0.000 1.158 385 A CA 2.622 54.699 52.037 0.066 0.000 0.661 385 A CB -0.448 18.558 19.000 0.010 0.000 0.801 385 A HN 0.592 8.762 8.150 0.033 0.000 0.452 386 E N -1.627 118.689 120.200 0.193 0.000 2.047 386 E HA -0.199 4.399 4.350 0.413 0.000 0.191 386 E C 2.101 178.820 176.600 0.199 0.000 0.987 386 E CA 2.712 59.239 56.400 0.212 0.000 0.799 386 E CB -0.332 29.341 29.700 -0.045 0.000 0.752 386 E HN -0.426 7.974 8.360 0.110 0.027 0.449 387 L N 0.222 121.507 121.223 0.104 0.000 2.046 387 L HA -0.167 4.266 4.340 0.155 0.000 0.208 387 L C 1.756 178.754 176.870 0.214 0.000 1.077 387 L CA 2.676 57.599 54.840 0.137 0.000 0.747 387 L CB -0.250 41.846 42.059 0.061 0.000 0.896 387 L HN -0.712 7.426 8.230 0.046 0.120 0.432 388 R N -1.636 118.970 120.500 0.176 0.000 2.083 388 R HA -0.387 4.038 4.340 0.141 0.000 0.237 388 R C 1.661 178.110 176.300 0.249 0.000 1.137 388 R CA 2.693 58.892 56.100 0.164 0.000 0.951 388 R CB -1.031 29.328 30.300 0.098 0.000 0.851 388 R HN -0.374 7.983 8.270 0.144 0.000 0.434 389 H N 0.461 119.643 119.070 0.185 0.000 2.321 389 H HA -0.190 4.442 4.556 0.127 0.000 0.300 389 H C 1.849 177.333 175.328 0.259 0.000 1.087 389 H CA 2.487 58.658 56.048 0.205 0.000 1.319 389 H CB -0.093 29.849 29.762 0.300 0.000 1.379 389 H HN -0.628 7.895 8.280 0.406 0.000 0.501 390 W N -0.794 120.591 121.300 0.142 0.000 2.358 390 W HA -0.361 4.292 4.660 -0.013 0.000 0.303 390 W C 1.438 177.995 176.519 0.063 0.000 1.208 390 W CA 4.069 61.441 57.345 0.046 0.000 1.274 390 W CB 0.219 29.710 29.460 0.050 0.000 1.138 390 W HN -0.472 8.035 8.180 0.545 0.000 0.515 391 S N -0.800 115.045 115.700 0.242 0.000 2.368 391 S HA -0.445 4.080 4.470 0.091 0.000 0.225 391 S C 1.896 176.528 174.600 0.053 0.000 1.030 391 S CA 3.732 62.005 58.200 0.121 0.000 0.999 391 S CB -0.182 63.105 63.200 0.146 0.000 0.844 391 S HN -0.153 8.346 8.310 0.316 0.000 0.459 392 D N 1.827 122.283 120.400 0.093 0.000 2.117 392 D HA -0.261 4.414 4.640 0.058 0.000 0.197 392 D C 1.944 178.262 176.300 0.031 0.000 0.987 392 D CA 2.855 56.901 54.000 0.076 0.000 0.829 392 D CB -0.287 40.587 40.800 0.124 0.000 0.961 392 D HN -0.314 8.142 8.370 0.143 0.000 0.460 393 M N 1.082 120.673 119.600 -0.015 0.000 2.065 393 M HA -0.410 4.051 4.480 -0.031 0.000 0.259 393 M C 2.452 178.679 176.300 -0.123 0.000 1.069 393 M CA 3.807 59.046 55.300 -0.102 0.000 1.110 393 M CB 0.132 32.574 32.600 -0.263 0.000 1.328 393 M HN -0.579 7.712 8.290 0.002 0.000 0.405 394 L N -1.819 119.280 121.223 -0.206 0.000 2.201 394 L HA -0.282 3.990 4.340 -0.114 0.000 0.212 394 L C 1.417 178.268 176.870 -0.031 0.000 1.105 394 L CA 2.125 56.882 54.840 -0.139 0.000 0.775 394 L CB -0.283 41.670 42.059 -0.176 0.000 0.913 394 L HN -0.306 7.766 8.230 -0.264 0.000 0.440 395 A N -3.054 119.756 122.820 -0.017 0.000 2.123 395 A HA -0.070 4.256 4.320 0.010 0.000 0.214 395 A C -0.198 177.390 177.584 0.007 0.000 1.152 395 A CA 1.241 53.282 52.037 0.006 0.000 0.728 395 A CB 0.389 19.399 19.000 0.017 0.000 0.814 395 A HN -0.344 7.764 8.150 -0.022 0.029 0.464 396 N N -1.617 117.085 118.700 0.005 0.000 2.844 396 N HA 0.388 5.130 4.740 0.004 0.000 0.268 396 N C -3.230 172.282 175.510 0.003 0.000 1.574 396 N CA -2.803 50.251 53.050 0.006 0.000 0.838 396 N CB 0.357 38.852 38.487 0.013 0.000 1.177 396 N HN -0.641 7.699 8.380 -0.001 0.040 0.495 397 P HA -0.208 4.357 4.420 -0.004 -0.148 0.263 397 P C 0.475 177.757 177.300 -0.030 0.000 1.175 397 P CA 1.004 64.094 63.100 -0.017 0.000 0.761 397 P CB 0.202 31.881 31.700 -0.035 0.000 0.794 398 R N -6.464 114.010 120.500 -0.044 0.000 3.862 398 R HA -0.572 3.738 4.340 -0.051 0.000 0.470 398 R C -0.840 175.453 176.300 -0.012 0.000 0.879 398 R CA 2.850 58.927 56.100 -0.039 0.000 1.508 398 R CB -1.472 28.802 30.300 -0.043 0.000 2.170 398 R HN 0.192 8.428 8.270 -0.056 0.000 0.496 399 R N 1.586 122.087 120.500 0.000 0.000 2.265 399 R HA 0.316 4.662 4.340 0.011 0.000 0.314 399 R C -2.295 174.024 176.300 0.032 0.000 1.053 399 R CA -2.202 53.907 56.100 0.014 0.000 0.931 399 R CB 1.074 31.383 30.300 0.016 0.000 1.024 399 R HN -0.545 7.647 8.270 -0.000 0.078 0.457 400 P HA 0.180 4.813 4.420 0.075 -0.168 0.280 400 P C -1.325 176.022 177.300 0.079 0.000 1.244 400 P CA -0.760 62.379 63.100 0.066 0.000 0.784 400 P CB 0.679 32.414 31.700 0.059 0.000 0.913 401 I N 4.602 125.248 120.570 0.127 0.000 2.410 401 I HA 0.165 4.391 4.170 0.092 0.000 0.286 401 I C -1.331 174.915 176.117 0.215 0.000 1.009 401 I CA -1.675 59.716 61.300 0.152 0.000 1.111 401 I CB 1.476 39.594 38.000 0.196 0.000 1.262 401 I HN 0.324 8.624 8.210 0.150 0.000 0.443 402 A N 7.762 130.614 122.820 0.053 0.000 2.310 402 A HA 0.385 4.890 4.320 0.011 -0.179 0.299 402 A C -0.950 176.449 177.584 -0.309 0.000 1.147 402 A CA -1.174 50.825 52.037 -0.063 0.000 0.818 402 A CB 1.559 20.511 19.000 -0.080 0.000 1.096 402 A HN 0.288 8.451 8.150 0.020 0.000 0.495 403 Q N 2.308 121.755 119.800 -0.589 0.000 2.391 403 Q HA 0.170 4.220 4.340 -0.484 0.000 0.279 403 Q C -2.120 173.429 176.000 -0.751 0.000 1.028 403 Q CA -1.347 54.014 55.803 -0.736 0.000 0.836 403 Q CB 4.174 32.195 28.738 -1.195 0.000 1.414 403 Q HN 0.100 8.042 8.270 -0.548 0.000 0.397 404 W N 2.122 123.120 121.300 -0.503 0.000 2.202 404 W HA 0.066 4.727 4.660 -0.269 -0.162 0.332 404 W C 0.552 176.676 176.519 -0.658 0.000 1.263 404 W CA 0.382 57.491 57.345 -0.393 0.000 1.223 404 W CB 1.017 30.344 29.460 -0.221 0.000 1.128 404 W HN 0.459 8.547 8.180 -0.154 0.000 0.573 405 H N -0.018 119.149 119.070 0.161 0.000 2.806 405 H HA 0.375 4.977 4.556 0.077 0.000 0.367 405 H C -0.230 175.198 175.328 0.166 0.000 1.136 405 H CA -0.901 55.215 56.048 0.113 0.000 1.178 405 H CB 4.223 34.042 29.762 0.095 0.000 1.718 405 H HN 0.641 9.114 8.280 0.321 0.000 0.540 406 T N 5.157 119.838 114.554 0.213 0.000 2.832 406 T HA 0.091 4.694 4.350 0.139 -0.169 0.296 406 T C 0.215 175.001 174.700 0.144 0.000 0.968 406 T CA 1.206 63.392 62.100 0.143 0.000 1.107 406 T CB 0.347 69.259 68.868 0.074 0.000 0.916 406 T HN 0.368 8.715 8.240 0.180 0.000 0.517 407 L N 6.682 127.982 121.223 0.128 0.000 2.439 407 L HA -0.100 4.306 4.340 0.109 0.000 0.269 407 L C -1.248 175.659 176.870 0.063 0.000 1.179 407 L CA 0.489 55.389 54.840 0.100 0.000 0.828 407 L CB 0.380 42.495 42.059 0.094 0.000 1.106 407 L HN 0.052 8.359 8.230 0.128 0.000 0.467 408 Q N 0.037 119.866 119.800 0.048 0.000 2.413 408 Q HA 0.450 4.938 4.340 0.027 -0.132 0.276 408 Q C -0.799 175.217 176.000 0.026 0.000 1.099 408 Q CA -1.925 53.896 55.803 0.030 0.000 0.814 408 Q CB 4.617 33.366 28.738 0.018 0.000 1.379 408 Q HN -0.111 8.256 8.270 0.051 -0.066 0.436 409 V N 4.539 124.464 119.914 0.019 0.000 2.673 409 V HA -0.153 3.976 4.120 0.015 0.000 0.303 409 V C 0.488 176.591 176.094 0.015 0.000 1.046 409 V CA 0.127 62.436 62.300 0.015 0.000 1.126 409 V CB 1.428 33.257 31.823 0.010 0.000 0.934 409 V HN 0.098 8.598 8.190 0.016 -0.301 0.487 410 E N 10.580 130.786 120.200 0.010 0.000 2.118 410 E HA -0.495 3.861 4.350 0.011 0.000 0.195 410 E C 1.156 177.758 176.600 0.004 0.000 0.992 410 E CA 4.442 60.846 56.400 0.006 0.000 0.804 410 E CB -0.004 29.694 29.700 -0.003 0.000 0.741 410 E HN 0.652 9.017 8.360 0.008 0.000 0.458 411 E N -1.295 118.906 120.200 0.002 0.000 2.070 411 E HA -0.324 4.023 4.350 -0.005 0.000 0.197 411 E C 2.207 178.810 176.600 0.004 0.000 1.004 411 E CA 3.021 59.421 56.400 -0.001 0.000 0.805 411 E CB -0.599 29.101 29.700 -0.000 0.000 0.744 411 E HN 0.435 8.783 8.360 0.003 0.013 0.451 412 E N -1.086 119.120 120.200 0.010 0.000 2.051 412 E HA -0.215 4.142 4.350 0.012 0.000 0.189 412 E C 2.682 179.303 176.600 0.035 0.000 0.979 412 E CA 2.585 58.995 56.400 0.016 0.000 0.803 412 E CB 0.124 29.831 29.700 0.011 0.000 0.761 412 E HN -0.709 7.657 8.360 0.010 0.000 0.451 413 V N 0.269 120.212 119.914 0.049 0.000 2.343 413 V HA -0.458 3.748 4.120 0.143 0.000 0.247 413 V C 2.084 178.229 176.094 0.086 0.000 1.051 413 V CA 4.309 66.673 62.300 0.106 0.000 1.036 413 V CB -0.506 31.386 31.823 0.115 0.000 0.654 413 V HN -0.684 7.528 8.190 0.038 0.000 0.451 414 D N -1.017 119.396 120.400 0.022 0.000 2.178 414 D HA -0.331 4.279 4.640 -0.050 0.000 0.202 414 D C 1.887 178.172 176.300 -0.026 0.000 0.974 414 D CA 3.242 57.228 54.000 -0.025 0.000 0.841 414 D CB -0.751 40.026 40.800 -0.038 0.000 0.953 414 D HN -0.052 8.328 8.370 0.016 0.000 0.478 415 A N -1.169 121.648 122.820 -0.004 0.000 1.972 415 A HA -0.174 4.135 4.320 -0.019 0.000 0.219 415 A C 1.782 179.366 177.584 -0.000 0.000 1.169 415 A CA 2.741 54.774 52.037 -0.007 0.000 0.635 415 A CB -0.685 18.315 19.000 -0.000 0.000 0.810 415 A HN -0.636 7.517 8.150 0.005 0.000 0.446 416 M N -2.623 117.000 119.600 0.039 0.000 2.319 416 M HA -0.233 4.275 4.480 0.046 0.000 0.265 416 M C 1.364 177.653 176.300 -0.018 0.000 1.068 416 M CA 2.428 57.772 55.300 0.074 0.000 1.118 416 M CB 0.280 33.014 32.600 0.223 0.000 1.395 416 M HN -0.675 7.557 8.290 0.062 0.096 0.435 417 L N -3.546 117.611 121.223 -0.110 0.000 2.375 417 L HA 0.051 4.140 4.340 -0.418 0.000 0.215 417 L C -0.202 176.558 176.870 -0.184 0.000 1.108 417 L CA 0.789 55.461 54.840 -0.281 0.000 0.830 417 L CB 0.308 42.168 42.059 -0.332 0.000 0.959 417 L HN -0.652 7.433 8.230 -0.065 0.106 0.457 418 A N -3.413 119.338 122.820 -0.114 0.000 2.406 418 A HA -0.095 4.162 4.320 -0.105 0.000 0.243 418 A C -0.897 176.642 177.584 -0.076 0.000 1.082 418 A CA 0.854 52.836 52.037 -0.092 0.000 0.786 418 A CB 0.513 19.474 19.000 -0.066 0.000 1.029 418 A HN -0.701 7.395 8.150 -0.089 0.000 0.495 419 V N 0.000 119.873 119.914 -0.068 0.000 2.409 419 V HA 0.000 nan 4.120 nan 0.000 0.244 419 V CA 0.000 nan 62.300 nan 0.000 1.235 419 V CB 0.000 nan 31.823 nan 0.000 1.184 419 V HN 0.000 8.146 8.190 -0.073 0.000 0.556