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 2khz_1_B DATA FIRST_RESID 201 DATA SEQUENCE MAASGEQAPC SVYFCGSIRG GREDQALYAR IVSRLRRYGK VLTEHVADAE DATA SEQUENCE LEPLGEEAAG GDQFIHEQDL NWLQQADVVV AEVTQPSLGV GYELGRAVAL DATA SEQUENCE GKPILCLFRP QSGRVLSAMI RGAADGSRFQ VWDYAEGEVE TMLDRYFEAY DATA SEQUENCE LPQKTASSSH PSA 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 201 M HA 0.000 4.480 4.480 0.000 0.000 0.227 201 M C 0.000 176.300 176.300 0.001 0.000 1.140 201 M CA 0.000 55.300 55.300 0.000 0.000 0.988 201 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 202 A N 2.934 125.754 122.820 0.001 0.000 2.520 202 A HA 0.081 4.403 4.320 0.004 0.000 0.235 202 A C -0.250 177.333 177.584 -0.002 0.000 1.065 202 A CA -0.348 51.689 52.037 0.001 0.000 0.764 202 A CB 0.490 19.491 19.000 0.002 0.000 1.002 202 A HN 0.176 8.327 8.150 0.000 0.000 0.502 203 A N 0.966 123.786 122.820 -0.000 0.000 2.466 203 A HA 0.058 4.374 4.320 -0.005 0.000 0.238 203 A C 0.320 177.897 177.584 -0.013 0.000 1.074 203 A CA -0.271 51.763 52.037 -0.004 0.000 0.774 203 A CB 0.525 19.526 19.000 0.002 0.000 1.015 203 A HN -0.005 8.148 8.150 0.004 0.000 0.498 204 S N 0.988 116.676 115.700 -0.021 0.000 2.569 204 S HA -0.183 4.262 4.470 -0.041 0.000 0.274 204 S C 1.521 176.093 174.600 -0.046 0.000 1.353 204 S CA -0.181 57.996 58.200 -0.039 0.000 1.023 204 S CB 0.665 63.838 63.200 -0.045 0.000 0.876 204 S HN 0.019 8.318 8.310 -0.018 0.000 0.540 205 G N 1.946 110.697 108.800 -0.082 0.000 3.352 205 G HA2 -0.073 3.866 3.960 -0.034 0.000 0.236 205 G HA3 -0.073 3.785 3.960 -0.169 0.000 0.236 205 G C -1.468 173.375 174.900 -0.094 0.000 1.324 205 G CA -0.199 44.843 45.100 -0.096 0.000 1.404 205 G HN 0.406 8.636 8.290 -0.100 0.000 0.542 206 E N -0.742 119.429 120.200 -0.049 0.000 2.235 206 E HA 0.243 4.585 4.350 -0.012 0.000 0.265 206 E C -0.271 176.334 176.600 0.009 0.000 0.940 206 E CA -1.107 55.281 56.400 -0.021 0.000 0.819 206 E CB 1.945 31.626 29.700 -0.032 0.000 1.206 206 E HN -0.138 8.043 8.360 -0.041 0.154 0.409 207 Q N 0.406 120.220 119.800 0.024 0.000 2.414 207 Q HA -0.049 4.310 4.340 0.032 0.000 0.206 207 Q C 0.128 176.141 176.000 0.022 0.000 1.058 207 Q CA -0.120 55.700 55.803 0.029 0.000 1.025 207 Q CB 0.615 29.375 28.738 0.037 0.000 1.196 207 Q HN 0.085 8.371 8.270 0.028 0.000 0.586 208 A N 0.998 123.835 122.820 0.028 0.000 2.331 208 A HA 0.330 4.661 4.320 0.018 0.000 0.283 208 A C -1.726 175.876 177.584 0.031 0.000 1.142 208 A CA -1.478 50.575 52.037 0.026 0.000 0.812 208 A CB -1.009 18.011 19.000 0.033 0.000 1.074 208 A HN 0.243 8.413 8.150 0.033 0.000 0.497 209 P HA -0.006 4.431 4.420 0.029 0.000 0.313 209 P C -0.429 176.903 177.300 0.054 0.000 1.332 209 P CA -0.283 62.834 63.100 0.029 0.000 0.777 209 P CB 0.627 32.332 31.700 0.008 0.000 1.599 210 C N -5.055 114.285 119.300 0.066 0.000 2.656 210 C HA 0.376 4.893 4.460 0.095 0.000 0.404 210 C C -1.058 173.973 174.990 0.068 0.000 1.423 210 C CA -2.485 56.589 59.018 0.094 0.000 1.784 210 C CB 3.415 31.246 27.740 0.151 0.000 2.093 210 C HN 0.149 8.410 8.230 0.051 0.000 0.492 211 S N -1.106 114.641 115.700 0.078 0.000 2.566 211 S HA 0.740 5.467 4.470 0.018 -0.246 0.298 211 S C -1.366 173.272 174.600 0.062 0.000 1.083 211 S CA -0.289 57.941 58.200 0.049 0.000 0.978 211 S CB 2.137 65.372 63.200 0.058 0.000 1.073 211 S HN -0.184 8.271 8.310 0.099 -0.086 0.491 212 V N 0.824 120.754 119.914 0.027 0.000 2.709 212 V HA 0.417 4.712 4.120 0.085 -0.124 0.308 212 V C -1.821 174.284 176.094 0.018 0.000 1.062 212 V CA -1.473 60.856 62.300 0.049 0.000 0.901 212 V CB 3.013 34.862 31.823 0.043 0.000 1.003 212 V HN 1.102 9.169 8.190 -0.022 0.109 0.425 213 Y N 8.821 129.094 120.300 -0.045 0.000 2.587 213 Y HA 0.254 4.746 4.550 -0.096 0.000 0.328 213 Y C -2.270 173.575 175.900 -0.092 0.000 0.980 213 Y CA -2.425 55.626 58.100 -0.081 0.000 1.272 213 Y CB 1.836 40.249 38.460 -0.078 0.000 1.094 213 Y HN 0.476 8.743 8.280 0.144 0.099 0.503 214 F N 9.377 129.184 119.950 -0.238 0.000 2.421 214 F HA 0.943 5.718 4.527 -0.126 -0.323 0.358 214 F C -1.355 174.341 175.800 -0.172 0.000 1.115 214 F CA -3.492 54.394 58.000 -0.191 0.000 1.160 214 F CB 0.618 39.460 39.000 -0.263 0.000 1.123 214 F HN -0.107 8.060 8.300 -0.222 0.000 0.508 215 C N 4.982 124.003 119.300 -0.466 0.000 2.405 215 C HA 0.188 4.259 4.460 -0.647 0.000 0.365 215 C C -0.568 174.031 174.990 -0.651 0.000 1.233 215 C CA -1.977 56.716 59.018 -0.541 0.000 2.230 215 C CB 2.165 29.834 27.740 -0.120 0.000 2.443 215 C HN 0.137 8.308 8.230 -0.099 0.000 0.556 216 G N 0.817 109.215 108.800 -0.670 0.000 4.132 216 G HA2 -0.027 3.924 3.960 -0.014 0.000 0.269 216 G HA3 -0.027 3.318 3.960 -1.025 0.000 0.269 216 G C -1.886 172.955 174.900 -0.099 0.000 2.594 216 G CA -0.410 44.445 45.100 -0.409 0.000 0.600 216 G HN -0.013 7.912 8.290 -0.609 0.000 0.341 217 S N 3.279 119.007 115.700 0.047 0.000 3.551 217 S HA -0.407 4.111 4.470 0.079 0.000 0.425 217 S C 0.470 175.187 174.600 0.194 0.000 1.149 217 S CA 1.253 59.522 58.200 0.115 0.000 0.912 217 S CB 0.300 63.583 63.200 0.138 0.000 0.641 217 S HN 0.066 8.399 8.310 0.038 0.000 0.481 218 I N 3.188 123.852 120.570 0.156 0.000 2.956 218 I HA -0.141 4.192 4.170 0.272 0.000 0.233 218 I C -0.049 176.157 176.117 0.150 0.000 1.054 218 I CA 1.615 63.028 61.300 0.188 0.000 1.456 218 I CB 0.923 39.020 38.000 0.161 0.000 1.297 218 I HN 0.298 8.583 8.210 0.124 0.000 0.448 219 R N -1.823 118.753 120.500 0.127 0.000 2.974 219 R HA -0.364 4.144 4.340 0.087 -0.115 0.258 219 R C -0.298 176.054 176.300 0.087 0.000 0.892 219 R CA 0.535 56.692 56.100 0.096 0.000 0.664 219 R CB -1.598 28.752 30.300 0.084 0.000 1.478 219 R HN 0.127 8.479 8.270 0.137 0.000 0.498 220 G N -0.826 108.027 108.800 0.089 0.000 2.893 220 G HA2 -0.278 3.720 3.960 0.064 0.000 0.222 220 G HA3 -0.278 3.718 3.960 0.060 0.000 0.222 220 G C -1.795 173.153 174.900 0.080 0.000 1.345 220 G CA -0.474 44.669 45.100 0.072 0.000 1.129 220 G HN -0.142 8.208 8.290 0.100 0.000 0.560 221 G N 3.158 111.997 108.800 0.065 0.000 2.040 221 G HA2 0.052 4.314 3.960 0.080 0.000 0.195 221 G HA3 0.052 4.049 3.960 0.062 0.000 0.195 221 G C -1.800 173.114 174.900 0.023 0.000 2.245 221 G CA -0.152 44.984 45.100 0.060 0.000 0.911 221 G HN -0.068 8.254 8.290 0.053 0.000 0.566 222 R N 1.948 122.444 120.500 -0.006 0.000 3.361 222 R HA 0.285 4.614 4.340 -0.019 0.000 0.188 222 R C -0.076 176.176 176.300 -0.080 0.000 1.441 222 R CA -2.003 54.077 56.100 -0.033 0.000 0.810 222 R CB 0.019 30.302 30.300 -0.028 0.000 1.658 222 R HN -0.634 7.631 8.270 -0.008 0.000 0.483 223 E N 0.832 120.976 120.200 -0.093 0.000 2.085 223 E HA -0.305 3.986 4.350 -0.100 0.000 0.194 223 E C 1.801 178.262 176.600 -0.233 0.000 0.994 223 E CA 3.627 59.953 56.400 -0.123 0.000 0.801 223 E CB -0.848 28.794 29.700 -0.096 0.000 0.743 223 E HN 0.367 8.685 8.360 -0.071 0.000 0.453 224 D N -3.255 116.955 120.400 -0.318 0.000 2.190 224 D HA -0.297 3.915 4.640 -0.714 0.000 0.200 224 D C 2.596 178.272 176.300 -1.039 0.000 0.992 224 D CA 3.573 57.121 54.000 -0.754 0.000 0.854 224 D CB -0.946 39.474 40.800 -0.634 0.000 0.936 224 D HN 0.454 8.693 8.370 -0.214 0.002 0.462 225 Q N -1.008 118.549 119.800 -0.406 0.000 2.084 225 Q HA -0.373 4.057 4.340 0.149 0.000 0.202 225 Q C 1.977 177.932 176.000 -0.075 0.000 0.978 225 Q CA 3.292 59.044 55.803 -0.085 0.000 0.844 225 Q CB -0.591 28.152 28.738 0.008 0.000 0.898 225 Q HN -0.367 7.603 8.270 -0.261 0.143 0.426 226 A N 0.081 122.830 122.820 -0.119 0.000 1.855 226 A HA -0.063 4.391 4.320 -0.045 -0.161 0.215 226 A C 2.351 179.874 177.584 -0.102 0.000 1.191 226 A CA 2.766 54.754 52.037 -0.081 0.000 0.613 226 A CB -0.754 18.202 19.000 -0.075 0.000 0.829 226 A HN -0.848 7.122 8.150 -0.142 0.095 0.442 227 L N -1.336 119.785 121.223 -0.169 0.000 2.127 227 L HA -0.401 3.881 4.340 -0.096 0.000 0.211 227 L C 1.622 178.432 176.870 -0.099 0.000 1.089 227 L CA 3.303 58.057 54.840 -0.142 0.000 0.757 227 L CB -0.102 41.855 42.059 -0.170 0.000 0.899 227 L HN 0.550 8.535 8.230 -0.221 0.112 0.434 228 Y N -1.422 118.788 120.300 -0.149 0.000 2.163 228 Y HA -0.283 3.876 4.550 -0.652 0.000 0.288 228 Y C 2.565 178.268 175.900 -0.329 0.000 1.136 228 Y CA 0.695 58.601 58.100 -0.323 0.000 1.147 228 Y CB -1.588 36.881 38.460 0.015 0.000 0.987 228 Y HN 0.242 8.152 8.280 -0.257 0.216 0.509 229 A N -1.402 121.423 122.820 0.009 0.000 1.933 229 A HA -0.396 3.900 4.320 -0.041 0.000 0.218 229 A C 1.736 179.261 177.584 -0.098 0.000 1.175 229 A CA 3.149 55.161 52.037 -0.042 0.000 0.628 229 A CB -0.837 18.154 19.000 -0.016 0.000 0.814 229 A HN 0.159 8.264 8.150 0.048 0.073 0.444 230 R N -1.084 119.356 120.500 -0.101 0.000 2.055 230 R HA -0.272 4.016 4.340 -0.086 0.000 0.228 230 R C 2.219 178.421 176.300 -0.163 0.000 1.143 230 R CA 3.081 59.118 56.100 -0.105 0.000 0.945 230 R CB 0.066 30.317 30.300 -0.081 0.000 0.841 230 R HN -0.527 7.602 8.270 -0.086 0.090 0.429 231 I N 0.006 120.443 120.570 -0.221 0.000 2.194 231 I HA -0.529 3.494 4.170 -0.245 0.000 0.246 231 I C 1.894 177.780 176.117 -0.386 0.000 1.093 231 I CA 4.228 65.336 61.300 -0.321 0.000 1.355 231 I CB 0.079 37.814 38.000 -0.443 0.000 1.046 231 I HN 0.216 8.207 8.210 -0.192 0.104 0.413 232 V N -1.580 118.074 119.914 -0.433 0.000 2.490 232 V HA -0.590 3.332 4.120 -0.330 0.000 0.250 232 V C 1.658 177.635 176.094 -0.195 0.000 1.061 232 V CA 4.501 66.612 62.300 -0.315 0.000 1.064 232 V CB -0.485 31.207 31.823 -0.218 0.000 0.670 232 V HN 0.647 8.447 8.190 -0.441 0.125 0.461 233 S N -0.497 115.105 115.700 -0.163 0.000 2.383 233 S HA -0.330 4.086 4.470 -0.091 0.000 0.227 233 S C 1.807 176.342 174.600 -0.108 0.000 1.026 233 S CA 2.991 61.127 58.200 -0.108 0.000 0.981 233 S CB -0.401 62.751 63.200 -0.081 0.000 0.818 233 S HN -0.086 7.959 8.310 -0.174 0.160 0.472 234 R N 1.615 122.023 120.500 -0.154 0.000 2.066 234 R HA -0.257 4.047 4.340 -0.060 0.000 0.232 234 R C 2.295 178.402 176.300 -0.322 0.000 1.131 234 R CA 3.268 59.257 56.100 -0.184 0.000 0.955 234 R CB -0.132 30.022 30.300 -0.244 0.000 0.851 234 R HN -0.572 7.500 8.270 -0.178 0.091 0.432 235 L N -1.923 119.085 121.223 -0.359 0.000 2.083 235 L HA -0.384 3.610 4.340 -0.576 0.000 0.209 235 L C 1.908 178.678 176.870 -0.166 0.000 1.083 235 L CA 3.338 57.972 54.840 -0.342 0.000 0.752 235 L CB -0.470 41.458 42.059 -0.219 0.000 0.899 235 L HN -0.129 7.913 8.230 -0.315 0.000 0.433 236 R N -3.748 116.677 120.500 -0.126 0.000 2.152 236 R HA -0.236 4.156 4.340 -0.080 -0.100 0.232 236 R C 1.808 178.095 176.300 -0.022 0.000 1.117 236 R CA 2.557 58.611 56.100 -0.076 0.000 0.981 236 R CB -0.168 30.084 30.300 -0.080 0.000 0.870 236 R HN 0.030 8.021 8.270 -0.152 0.188 0.451 237 R N -2.625 117.890 120.500 0.026 0.000 2.093 237 R HA -0.176 4.182 4.340 0.029 0.000 0.224 237 R C 2.256 178.641 176.300 0.141 0.000 1.101 237 R CA 2.361 58.516 56.100 0.092 0.000 0.979 237 R CB 0.224 30.613 30.300 0.149 0.000 0.877 237 R HN -0.431 7.657 8.270 -0.007 0.177 0.441 238 Y N -2.652 117.524 120.300 -0.206 0.000 2.163 238 Y HA -0.217 4.181 4.550 -0.253 0.000 0.288 238 Y C 0.839 176.623 175.900 -0.194 0.000 1.136 238 Y CA 1.611 59.540 58.100 -0.285 0.000 1.147 238 Y CB 0.593 38.705 38.460 -0.580 0.000 0.987 238 Y HN -0.376 8.032 8.280 0.364 0.091 0.509 239 G N -4.752 104.062 108.800 0.024 0.000 2.894 239 G HA2 0.269 4.227 3.960 -0.004 0.000 0.164 239 G HA3 0.269 4.436 3.960 0.010 -0.200 0.164 239 G C -2.537 172.351 174.900 -0.020 0.000 1.180 239 G CA 0.301 45.401 45.100 -0.000 0.000 0.997 239 G HN -0.420 7.884 8.290 0.023 0.000 0.572 240 K N 0.808 121.194 120.400 -0.024 0.000 2.156 240 K HA 0.339 4.618 4.320 -0.067 0.000 0.271 240 K C -1.106 175.431 176.600 -0.104 0.000 0.995 240 K CA -0.767 55.484 56.287 -0.061 0.000 0.890 240 K CB 2.262 34.735 32.500 -0.045 0.000 1.073 240 K HN 0.325 8.461 8.250 -0.004 0.111 0.454 241 V N 5.108 124.927 119.914 -0.159 0.000 2.364 241 V HA 0.214 4.448 4.120 -0.182 -0.223 0.272 241 V C 0.510 176.368 176.094 -0.393 0.000 1.036 241 V CA -0.443 61.725 62.300 -0.221 0.000 0.880 241 V CB 0.585 32.297 31.823 -0.185 0.000 0.991 241 V HN 0.502 8.601 8.190 -0.152 0.000 0.460 242 L N 7.922 128.859 121.223 -0.476 0.000 2.162 242 L HA -0.011 3.644 4.340 -1.141 0.000 0.205 242 L C 1.789 178.102 176.870 -0.928 0.000 1.086 242 L CA 2.117 56.452 54.840 -0.841 0.000 0.778 242 L CB -0.025 41.761 42.059 -0.455 0.000 0.928 242 L HN 0.151 8.176 8.230 -0.341 0.000 0.446 243 T N -1.086 112.896 114.554 -0.954 0.000 3.829 243 T HA -0.284 3.666 4.350 -0.667 0.000 0.251 243 T C 0.201 174.627 174.700 -0.458 0.000 1.030 243 T CA -0.033 61.545 62.100 -0.870 0.000 0.954 243 T CB -2.282 65.834 68.868 -1.253 0.000 1.120 243 T HN -0.034 7.614 8.240 -0.987 0.000 0.633 244 E N 3.115 123.041 120.200 -0.455 0.000 2.187 244 E HA -0.434 3.790 4.350 -0.210 0.000 0.199 244 E C 0.936 177.478 176.600 -0.098 0.000 1.004 244 E CA 2.967 59.210 56.400 -0.262 0.000 0.813 244 E CB -0.449 29.065 29.700 -0.311 0.000 0.736 244 E HN 0.280 8.071 8.360 -0.683 0.159 0.468 245 H N -1.595 117.415 119.070 -0.100 0.000 2.289 245 H HA -0.245 4.338 4.556 0.045 0.000 0.294 245 H C 0.882 176.214 175.328 0.006 0.000 1.095 245 H CA 2.302 58.358 56.048 0.014 0.000 1.256 245 H CB -0.210 29.603 29.762 0.085 0.000 1.359 245 H HN -0.191 8.075 8.280 0.010 0.020 0.487 246 V N -0.327 119.200 119.914 -0.646 0.000 3.332 246 V HA -0.297 3.354 4.120 -0.781 0.000 0.305 246 V C 0.523 176.550 176.094 -0.111 0.000 1.114 246 V CA 1.335 63.311 62.300 -0.539 0.000 1.194 246 V CB -0.080 31.445 31.823 -0.495 0.000 1.027 246 V HN -0.649 7.270 8.190 -0.451 0.000 0.492 247 A N 2.035 124.898 122.820 0.071 0.000 1.468 247 A HA -0.586 3.845 4.320 0.184 0.000 0.224 247 A C 1.062 178.676 177.584 0.050 0.000 0.358 247 A CA 2.740 54.852 52.037 0.124 0.000 1.097 247 A CB -1.559 17.506 19.000 0.110 0.000 1.465 247 A HN 0.628 8.855 8.150 0.128 0.000 0.719 248 D N 0.192 120.603 120.400 0.020 0.000 2.370 248 D HA -0.171 4.487 4.640 0.031 0.000 0.256 248 D C -0.098 176.245 176.300 0.072 0.000 1.197 248 D CA 0.381 54.403 54.000 0.036 0.000 0.922 248 D CB -0.686 40.134 40.800 0.033 0.000 0.911 248 D HN 0.360 8.651 8.370 -0.005 0.077 0.517 249 A N -2.092 120.769 122.820 0.068 0.000 2.252 249 A HA 0.091 4.499 4.320 0.147 0.000 0.213 249 A C 0.872 178.505 177.584 0.083 0.000 1.188 249 A CA 0.722 52.824 52.037 0.109 0.000 0.863 249 A CB 0.475 19.544 19.000 0.114 0.000 0.893 249 A HN -0.485 7.492 8.150 0.051 0.203 0.495 250 E N -1.356 118.881 120.200 0.061 0.000 2.110 250 E HA -0.261 4.116 4.350 0.046 0.000 0.193 250 E C 0.501 177.125 176.600 0.039 0.000 0.988 250 E CA 1.753 58.180 56.400 0.044 0.000 0.804 250 E CB 0.376 30.094 29.700 0.030 0.000 0.745 250 E HN -0.526 7.826 8.360 0.058 0.042 0.458 251 L N -4.383 116.863 121.223 0.039 0.000 2.483 251 L HA -0.152 4.203 4.340 0.024 0.000 0.277 251 L C -0.050 176.840 176.870 0.035 0.000 1.248 251 L CA -0.179 54.680 54.840 0.032 0.000 0.825 251 L CB -0.625 41.453 42.059 0.031 0.000 1.096 251 L HN -0.425 7.823 8.230 0.042 0.008 0.512 252 E N -2.865 117.351 120.200 0.026 0.000 8.683 252 E HA -0.195 4.166 4.350 0.018 0.000 0.467 252 E C -2.354 174.263 176.600 0.027 0.000 1.143 252 E CA 0.162 56.576 56.400 0.024 0.000 1.985 252 E CB -0.365 29.351 29.700 0.027 0.000 1.008 252 E HN 0.175 8.548 8.360 0.021 0.000 0.308 253 P HA -0.044 4.389 4.420 0.022 0.000 0.267 253 P C -1.204 176.115 177.300 0.032 0.000 1.205 253 P CA 0.267 63.381 63.100 0.023 0.000 0.765 253 P CB 0.402 32.113 31.700 0.018 0.000 0.828 254 L N 4.062 125.306 121.223 0.035 0.000 2.448 254 L HA 0.124 4.496 4.340 0.055 0.000 0.258 254 L C 0.987 177.881 176.870 0.040 0.000 1.104 254 L CA -0.380 54.487 54.840 0.046 0.000 0.800 254 L CB 0.925 43.014 42.059 0.050 0.000 1.241 254 L HN -0.086 8.162 8.230 0.030 0.000 0.472 255 G N -1.130 107.698 108.800 0.046 0.000 2.507 255 G HA2 -0.123 3.859 3.960 0.038 0.000 0.225 255 G HA3 -0.123 3.856 3.960 0.032 0.000 0.225 255 G C -0.518 174.407 174.900 0.042 0.000 1.078 255 G CA -0.500 44.623 45.100 0.039 0.000 0.939 255 G HN 0.266 8.591 8.290 0.058 0.000 0.538 256 E N -0.432 119.801 120.200 0.055 0.000 3.865 256 E HA -0.686 3.706 4.350 0.070 0.000 0.284 256 E C 0.401 177.027 176.600 0.044 0.000 1.315 256 E CA 3.067 59.500 56.400 0.055 0.000 1.960 256 E CB -1.447 28.281 29.700 0.047 0.000 1.748 256 E HN 0.185 8.584 8.360 0.064 0.000 0.299 257 E N -0.563 119.657 120.200 0.033 0.000 2.284 257 E HA -0.312 4.054 4.350 0.026 0.000 0.200 257 E C -0.121 176.495 176.600 0.026 0.000 1.008 257 E CA 0.460 56.876 56.400 0.027 0.000 0.829 257 E CB -0.039 29.673 29.700 0.020 0.000 0.744 257 E HN -0.096 8.283 8.360 0.031 -0.001 0.491 258 A N -0.524 122.314 122.820 0.030 0.000 2.583 258 A HA -0.192 4.140 4.320 0.021 0.000 0.231 258 A C -0.528 177.070 177.584 0.024 0.000 1.065 258 A CA -0.031 52.023 52.037 0.027 0.000 0.760 258 A CB 0.546 19.567 19.000 0.034 0.000 1.001 258 A HN -0.650 7.380 8.150 0.034 0.140 0.509 259 A N 0.925 123.753 122.820 0.014 0.000 2.587 259 A HA -0.184 4.135 4.320 -0.003 0.000 0.235 259 A C 0.334 177.921 177.584 0.005 0.000 1.044 259 A CA 1.534 53.572 52.037 0.001 0.000 0.754 259 A CB 0.119 19.114 19.000 -0.008 0.000 0.968 259 A HN 0.046 8.203 8.150 0.012 0.000 0.509 260 G N 0.110 108.904 108.800 -0.010 0.000 4.386 260 G HA2 -0.077 3.872 3.960 -0.018 0.000 0.183 260 G HA3 -0.077 3.893 3.960 0.017 0.000 0.183 260 G C -0.829 174.061 174.900 -0.018 0.000 1.226 260 G CA -0.003 45.092 45.100 -0.009 0.000 0.926 260 G HN 0.320 8.598 8.290 -0.021 0.000 0.306 261 G N 2.673 111.501 108.800 0.047 0.000 2.599 261 G HA2 -0.258 3.839 3.960 0.228 0.000 0.440 261 G HA3 -0.258 3.860 3.960 0.264 0.000 0.440 261 G C -0.198 174.811 174.900 0.181 0.000 1.018 261 G CA -0.237 44.983 45.100 0.200 0.000 1.311 261 G HN -0.192 8.124 8.290 0.044 0.000 0.604 262 D N 2.988 123.450 120.400 0.103 0.000 2.133 262 D HA -0.487 4.174 4.640 0.036 0.000 0.195 262 D C 1.287 177.608 176.300 0.036 0.000 0.997 262 D CA 2.570 56.599 54.000 0.048 0.000 0.840 262 D CB -0.527 40.284 40.800 0.019 0.000 0.947 262 D HN 0.385 8.811 8.370 0.093 0.000 0.452 263 Q N -1.674 118.132 119.800 0.010 0.000 2.050 263 Q HA -0.259 3.973 4.340 -0.180 0.000 0.202 263 Q C 2.304 178.243 176.000 -0.102 0.000 0.980 263 Q CA 3.143 58.866 55.803 -0.133 0.000 0.840 263 Q CB -0.223 28.354 28.738 -0.268 0.000 0.898 263 Q HN 0.201 8.500 8.270 0.051 0.001 0.424 264 F N -1.095 118.849 119.950 -0.011 0.000 2.171 264 F HA -0.291 4.237 4.527 0.003 0.000 0.300 264 F C 2.284 178.071 175.800 -0.022 0.000 1.090 264 F CA 3.561 61.554 58.000 -0.011 0.000 1.293 264 F CB -0.516 38.467 39.000 -0.028 0.000 1.013 264 F HN -0.315 8.114 8.300 0.314 0.060 0.486 265 I N 0.161 120.792 120.570 0.102 0.000 2.142 265 I HA -0.641 3.394 4.170 -0.225 0.000 0.240 265 I C 1.481 177.637 176.117 0.065 0.000 1.078 265 I CA 4.341 65.575 61.300 -0.110 0.000 1.343 265 I CB -0.002 37.827 38.000 -0.285 0.000 1.046 265 I HN 0.860 8.935 8.210 0.134 0.215 0.405 266 H N 0.935 119.996 119.070 -0.015 0.000 2.299 266 H HA -0.386 4.208 4.556 0.063 0.000 0.302 266 H C 1.836 177.170 175.328 0.010 0.000 1.078 266 H CA 3.835 59.888 56.048 0.009 0.000 1.323 266 H CB 0.192 29.921 29.762 -0.054 0.000 1.381 266 H HN 0.197 8.577 8.280 0.166 0.000 0.498 267 E N -0.157 120.237 120.200 0.323 0.000 2.068 267 E HA -0.476 3.953 4.350 0.132 0.000 0.207 267 E C 2.532 179.090 176.600 -0.070 0.000 1.032 267 E CA 3.342 59.802 56.400 0.099 0.000 0.839 267 E CB -0.584 29.108 29.700 -0.013 0.000 0.758 267 E HN 0.594 9.067 8.360 0.380 0.116 0.457 268 Q N -2.912 116.881 119.800 -0.012 0.000 2.124 268 Q HA -0.317 3.864 4.340 -0.265 0.000 0.202 268 Q C 2.535 178.640 176.000 0.175 0.000 0.977 268 Q CA 2.642 58.420 55.803 -0.042 0.000 0.850 268 Q CB -0.686 28.103 28.738 0.086 0.000 0.901 268 Q HN -0.432 7.867 8.270 0.047 0.000 0.429 269 D N 1.272 121.799 120.400 0.211 0.000 2.104 269 D HA -0.250 4.754 4.640 0.606 0.000 0.194 269 D C 2.472 178.818 176.300 0.077 0.000 0.994 269 D CA 3.045 57.230 54.000 0.308 0.000 0.830 269 D CB 0.122 41.059 40.800 0.228 0.000 0.959 269 D HN -0.411 7.967 8.370 0.147 0.080 0.452 270 L N -1.655 119.465 121.223 -0.171 0.000 2.017 270 L HA -0.372 3.853 4.340 -0.191 0.000 0.208 270 L C 2.373 179.180 176.870 -0.105 0.000 1.073 270 L CA 3.635 58.348 54.840 -0.211 0.000 0.745 270 L CB -1.024 40.819 42.059 -0.361 0.000 0.894 270 L HN 0.471 8.403 8.230 -0.315 0.109 0.432 271 N N -0.586 118.057 118.700 -0.095 0.000 2.080 271 N HA -0.316 4.375 4.740 -0.083 0.000 0.189 271 N C 2.370 177.887 175.510 0.012 0.000 1.036 271 N CA 3.740 56.733 53.050 -0.096 0.000 0.846 271 N CB 0.501 38.860 38.487 -0.212 0.000 1.015 271 N HN -0.406 7.898 8.380 -0.126 0.000 0.423 272 W N -0.083 121.252 121.300 0.058 0.000 2.355 272 W HA -0.229 4.491 4.660 0.100 0.000 0.309 272 W C 2.257 178.852 176.519 0.127 0.000 1.206 272 W CA 3.316 60.745 57.345 0.140 0.000 1.284 272 W CB -0.388 29.216 29.460 0.239 0.000 1.145 272 W HN 0.444 8.605 8.180 0.155 0.112 0.502 273 L N -2.041 119.293 121.223 0.185 0.000 2.081 273 L HA -0.457 3.513 4.340 -0.618 0.000 0.212 273 L C 2.589 179.392 176.870 -0.111 0.000 1.080 273 L CA 3.487 58.105 54.840 -0.371 0.000 0.754 273 L CB -0.427 41.227 42.059 -0.675 0.000 0.893 273 L HN 0.491 8.743 8.230 0.232 0.117 0.433 274 Q N -4.709 115.071 119.800 -0.033 0.000 2.230 274 Q HA -0.216 4.099 4.340 -0.042 0.000 0.202 274 Q C 0.989 177.018 176.000 0.049 0.000 0.963 274 Q CA 2.164 57.959 55.803 -0.014 0.000 0.866 274 Q CB 0.117 28.841 28.738 -0.024 0.000 0.931 274 Q HN -0.418 7.730 8.270 -0.017 0.112 0.452 275 Q N -2.895 116.980 119.800 0.125 0.000 2.403 275 Q HA -0.044 4.363 4.340 0.111 0.000 0.203 275 Q C 0.080 176.185 176.000 0.175 0.000 0.932 275 Q CA -0.262 55.639 55.803 0.164 0.000 0.945 275 Q CB 0.504 29.396 28.738 0.256 0.000 1.045 275 Q HN -0.388 7.816 8.270 0.167 0.166 0.511 276 A N 0.813 123.733 122.820 0.167 0.000 2.488 276 A HA -0.136 4.288 4.320 0.173 0.000 0.249 276 A C -0.471 177.174 177.584 0.102 0.000 1.083 276 A CA 0.674 52.804 52.037 0.156 0.000 0.768 276 A CB 0.263 19.367 19.000 0.173 0.000 1.017 276 A HN -0.559 7.481 8.150 0.144 0.196 0.496 277 D N 1.495 121.957 120.400 0.103 0.000 2.240 277 D HA -0.015 4.682 4.640 0.095 0.000 0.206 277 D C -0.408 175.939 176.300 0.078 0.000 0.963 277 D CA 1.642 55.701 54.000 0.098 0.000 0.863 277 D CB 0.753 41.622 40.800 0.115 0.000 0.973 277 D HN 0.215 8.650 8.370 0.108 0.000 0.501 278 V N -3.111 116.841 119.914 0.065 0.000 2.789 278 V HA 0.186 4.280 4.120 -0.044 0.000 0.311 278 V C -2.301 173.794 176.094 0.001 0.000 1.073 278 V CA -1.258 61.043 62.300 0.002 0.000 0.921 278 V CB 3.680 35.525 31.823 0.036 0.000 1.009 278 V HN -0.349 7.892 8.190 0.085 0.000 0.426 279 V N 5.445 125.308 119.914 -0.084 0.000 2.686 279 V HA 0.202 4.547 4.120 0.042 -0.200 0.306 279 V C -1.988 173.994 176.094 -0.188 0.000 1.065 279 V CA -0.758 61.508 62.300 -0.057 0.000 0.894 279 V CB 3.345 35.138 31.823 -0.049 0.000 1.004 279 V HN -0.121 7.977 8.190 -0.153 0.000 0.424 280 V N 6.675 126.504 119.914 -0.142 0.000 2.686 280 V HA 0.559 4.631 4.120 -0.351 -0.163 0.306 280 V C -2.172 173.862 176.094 -0.100 0.000 1.065 280 V CA -1.402 60.751 62.300 -0.245 0.000 0.894 280 V CB 4.247 35.868 31.823 -0.336 0.000 1.004 280 V HN 0.361 8.536 8.190 -0.026 0.000 0.424 281 A N 6.342 129.094 122.820 -0.115 0.000 2.342 281 A HA 0.614 5.149 4.320 0.005 -0.212 0.323 281 A C -2.460 175.122 177.584 -0.004 0.000 1.125 281 A CA -2.497 49.523 52.037 -0.028 0.000 0.785 281 A CB 2.931 21.919 19.000 -0.021 0.000 1.221 281 A HN 1.014 9.054 8.150 -0.185 0.000 0.463 282 E N 3.073 123.330 120.200 0.095 0.000 2.313 282 E HA 0.568 4.915 4.350 -0.004 0.000 0.276 282 E C -1.264 175.452 176.600 0.193 0.000 1.031 282 E CA -0.838 55.639 56.400 0.128 0.000 0.857 282 E CB 1.688 31.560 29.700 0.287 0.000 1.040 282 E HN 0.090 8.538 8.360 0.147 0.000 0.408 283 V N 3.604 123.661 119.914 0.239 0.000 2.971 283 V HA 0.358 4.620 4.120 0.236 0.000 0.309 283 V C -1.046 175.248 176.094 0.333 0.000 1.130 283 V CA -0.650 61.808 62.300 0.264 0.000 0.964 283 V CB 3.750 35.712 31.823 0.232 0.000 1.029 283 V HN 0.406 8.674 8.190 0.255 0.075 0.427 284 T N 1.509 116.230 114.554 0.280 0.000 3.828 284 T HA 0.092 4.647 4.350 0.342 0.000 0.248 284 T C -1.146 173.677 174.700 0.205 0.000 0.799 284 T CA 0.923 63.171 62.100 0.247 0.000 1.125 284 T CB 1.310 70.258 68.868 0.132 0.000 0.942 284 T HN 0.308 8.693 8.240 0.241 0.000 0.382 285 Q N 2.901 122.792 119.800 0.151 0.000 2.214 285 Q HA 0.314 4.724 4.340 0.116 0.000 0.251 285 Q C -2.410 173.662 176.000 0.120 0.000 0.936 285 Q CA -2.279 53.595 55.803 0.118 0.000 0.894 285 Q CB -0.501 28.288 28.738 0.085 0.000 1.252 285 Q HN -0.143 8.216 8.270 0.150 0.000 0.448 286 P HA -0.148 4.328 4.420 0.092 0.000 0.265 286 P C -0.989 176.371 177.300 0.100 0.000 1.167 286 P CA 0.688 63.842 63.100 0.091 0.000 0.760 286 P CB 0.241 31.984 31.700 0.071 0.000 0.783 287 S N 1.084 116.845 115.700 0.101 0.000 2.605 287 S HA 0.170 4.702 4.470 0.104 0.000 0.279 287 S C 0.352 175.013 174.600 0.103 0.000 1.166 287 S CA -0.304 57.962 58.200 0.109 0.000 0.975 287 S CB 2.557 65.838 63.200 0.135 0.000 1.111 287 S HN 0.129 8.497 8.310 0.096 0.000 0.465 288 L N 5.914 127.194 121.223 0.094 0.000 2.068 288 L HA -0.055 4.343 4.340 0.098 0.000 0.204 288 L C 1.206 178.150 176.870 0.124 0.000 1.076 288 L CA 2.422 57.319 54.840 0.095 0.000 0.753 288 L CB 0.039 42.138 42.059 0.067 0.000 0.910 288 L HN 0.589 8.872 8.230 0.088 0.000 0.439 289 G N -0.661 108.206 108.800 0.112 0.000 2.418 289 G HA2 -0.320 3.729 3.960 0.149 0.000 0.217 289 G HA3 -0.320 3.701 3.960 0.103 0.000 0.217 289 G C 1.482 176.464 174.900 0.135 0.000 1.158 289 G CA 2.378 47.555 45.100 0.128 0.000 0.771 289 G HN -0.353 7.997 8.290 0.100 0.000 0.545 290 V N 3.106 123.085 119.914 0.109 0.000 2.295 290 V HA -0.399 3.757 4.120 0.059 0.000 0.246 290 V C 2.249 178.402 176.094 0.098 0.000 1.049 290 V CA 3.544 65.899 62.300 0.092 0.000 1.024 290 V CB -0.597 31.293 31.823 0.112 0.000 0.648 290 V HN 0.559 8.817 8.190 0.113 0.000 0.447 291 G N -0.720 108.148 108.800 0.113 0.000 2.421 291 G HA2 -0.366 3.643 3.960 0.082 0.000 0.216 291 G HA3 -0.366 3.654 3.960 0.101 0.000 0.216 291 G C 0.791 175.747 174.900 0.092 0.000 1.171 291 G CA 2.274 47.433 45.100 0.098 0.000 0.775 291 G HN -0.474 7.887 8.290 0.118 0.000 0.543 292 Y N 2.679 122.989 120.300 0.017 0.000 2.163 292 Y HA -0.377 4.172 4.550 -0.002 0.000 0.288 292 Y C 1.842 177.730 175.900 -0.020 0.000 1.136 292 Y CA 3.656 61.757 58.100 0.003 0.000 1.147 292 Y CB 0.374 38.844 38.460 0.016 0.000 0.987 292 Y HN 0.357 8.680 8.280 0.252 0.108 0.509 293 E N -1.379 118.869 120.200 0.080 0.000 2.118 293 E HA -0.374 3.907 4.350 -0.113 0.000 0.195 293 E C 2.761 179.286 176.600 -0.124 0.000 0.992 293 E CA 3.325 59.693 56.400 -0.055 0.000 0.804 293 E CB -0.380 29.322 29.700 0.003 0.000 0.741 293 E HN 0.538 8.901 8.360 0.206 0.121 0.458 294 L N -1.158 120.034 121.223 -0.051 0.000 2.095 294 L HA -0.221 4.128 4.340 0.015 0.000 0.204 294 L C 2.236 179.058 176.870 -0.081 0.000 1.080 294 L CA 2.482 57.321 54.840 -0.001 0.000 0.759 294 L CB -0.224 41.895 42.059 0.101 0.000 0.914 294 L HN 0.523 8.633 8.230 -0.005 0.117 0.439 295 G N -0.877 107.834 108.800 -0.148 0.000 2.404 295 G HA2 -0.344 3.501 3.960 -0.191 0.000 0.215 295 G HA3 -0.344 3.490 3.960 -0.209 0.000 0.215 295 G C 1.111 175.838 174.900 -0.287 0.000 1.174 295 G CA 2.023 46.996 45.100 -0.211 0.000 0.780 295 G HN 0.528 8.634 8.290 -0.122 0.110 0.537 296 R N 1.645 121.875 120.500 -0.452 0.000 2.105 296 R HA -0.284 3.823 4.340 -0.388 0.000 0.239 296 R C 2.107 178.247 176.300 -0.266 0.000 1.135 296 R CA 2.626 58.460 56.100 -0.444 0.000 0.967 296 R CB -0.283 29.624 30.300 -0.654 0.000 0.861 296 R HN 0.565 8.375 8.270 -0.574 0.115 0.442 297 A N -1.222 121.464 122.820 -0.224 0.000 1.930 297 A HA -0.175 4.132 4.320 -0.156 -0.081 0.217 297 A C 1.440 178.964 177.584 -0.100 0.000 1.175 297 A CA 2.598 54.548 52.037 -0.145 0.000 0.627 297 A CB -0.846 18.090 19.000 -0.107 0.000 0.815 297 A HN -0.429 7.499 8.150 -0.238 0.079 0.443 298 V N -1.732 118.110 119.914 -0.120 0.000 2.282 298 V HA -0.478 3.578 4.120 -0.107 0.000 0.249 298 V C 1.238 177.257 176.094 -0.125 0.000 1.057 298 V CA 3.856 66.065 62.300 -0.152 0.000 1.032 298 V CB 0.106 31.764 31.823 -0.274 0.000 0.645 298 V HN -0.186 7.726 8.190 -0.141 0.194 0.447 299 A N -2.453 120.286 122.820 -0.135 0.000 1.871 299 A HA 0.039 4.304 4.320 -0.091 0.000 0.211 299 A C 1.385 178.918 177.584 -0.086 0.000 1.207 299 A CA 2.191 54.164 52.037 -0.105 0.000 0.620 299 A CB 0.340 19.273 19.000 -0.113 0.000 0.860 299 A HN -0.503 7.549 8.150 -0.163 0.000 0.450 300 L N -2.998 118.163 121.223 -0.104 0.000 2.354 300 L HA 0.248 4.550 4.340 -0.064 0.000 0.212 300 L C 0.358 177.181 176.870 -0.077 0.000 1.091 300 L CA 0.306 55.095 54.840 -0.085 0.000 0.828 300 L CB 0.908 42.905 42.059 -0.103 0.000 0.973 300 L HN 0.338 8.380 8.230 -0.135 0.107 0.461 301 G N -2.186 106.559 108.800 -0.092 0.000 2.634 301 G HA2 -0.169 3.748 3.960 -0.072 0.000 0.255 301 G HA3 -0.169 3.712 3.960 -0.080 0.031 0.255 301 G C -1.185 173.698 174.900 -0.028 0.000 1.205 301 G CA -0.239 44.819 45.100 -0.070 0.000 0.884 301 G HN -0.659 7.453 8.290 -0.113 0.110 0.549 302 K N -1.509 118.887 120.400 -0.007 0.000 2.469 302 K HA 0.309 4.644 4.320 0.025 0.000 0.228 302 K C -2.144 174.481 176.600 0.042 0.000 1.266 302 K CA 0.782 57.084 56.287 0.025 0.000 0.775 302 K CB 0.677 33.199 32.500 0.036 0.000 1.582 302 K HN 0.105 8.346 8.250 -0.015 0.000 0.415 303 P HA 0.035 4.492 4.420 0.062 0.000 0.280 303 P C -2.041 175.213 177.300 -0.077 0.000 1.300 303 P CA 0.109 63.214 63.100 0.010 0.000 0.785 303 P CB -0.386 31.309 31.700 -0.008 0.000 0.874 304 I N 4.591 125.116 120.570 -0.075 0.000 2.439 304 I HA 0.332 4.574 4.170 -0.178 -0.179 0.285 304 I C -1.890 174.011 176.117 -0.359 0.000 1.021 304 I CA -1.124 60.093 61.300 -0.139 0.000 1.091 304 I CB 3.134 41.194 38.000 0.101 0.000 1.242 304 I HN 0.514 8.602 8.210 -0.006 0.118 0.439 305 L N 8.450 129.348 121.223 -0.541 0.000 2.313 305 L HA 0.605 4.594 4.340 -0.766 -0.108 0.283 305 L C -2.179 174.367 176.870 -0.541 0.000 1.013 305 L CA -1.476 52.906 54.840 -0.763 0.000 0.816 305 L CB 3.223 44.554 42.059 -1.212 0.000 1.236 305 L HN 0.198 8.139 8.230 -0.481 0.000 0.419 306 C N 5.677 124.688 119.300 -0.482 0.000 2.435 306 C HA 0.850 5.377 4.460 -0.194 -0.183 0.333 306 C C -1.461 173.454 174.990 -0.125 0.000 1.202 306 C CA -2.520 56.349 59.018 -0.249 0.000 1.830 306 C CB 2.492 30.106 27.740 -0.209 0.000 2.326 306 C HN 1.216 9.005 8.230 -0.555 0.108 0.507 307 L N 0.597 121.803 121.223 -0.028 0.000 2.365 307 L HA 0.989 5.663 4.340 0.167 -0.233 0.273 307 L C -1.214 175.898 176.870 0.404 0.000 1.000 307 L CA -1.587 53.306 54.840 0.088 0.000 0.819 307 L CB 2.945 44.777 42.059 -0.378 0.000 1.284 307 L HN 0.247 8.464 8.230 -0.021 0.000 0.418 308 F N 2.751 122.923 119.950 0.369 0.000 2.556 308 F HA 0.793 5.705 4.527 0.276 -0.219 0.314 308 F C -2.346 173.559 175.800 0.176 0.000 1.106 308 F CA -2.558 55.603 58.000 0.268 0.000 0.911 308 F CB 4.528 43.619 39.000 0.152 0.000 1.190 308 F HN 0.555 9.205 8.300 0.584 0.000 0.448 309 R N 4.753 124.704 120.500 -0.916 0.000 2.312 309 R HA 0.758 4.711 4.340 -0.994 -0.209 0.311 309 R C -1.569 173.951 176.300 -1.301 0.000 1.004 309 R CA -3.333 52.118 56.100 -1.082 0.000 0.902 309 R CB 0.464 30.291 30.300 -0.788 0.000 1.073 309 R HN -0.040 7.969 8.270 -0.435 0.000 0.457 310 P HA -0.030 4.200 4.420 -0.317 0.000 0.226 310 P C 0.289 177.456 177.300 -0.221 0.000 1.161 310 P CA 1.759 64.606 63.100 -0.421 0.000 0.804 310 P CB 0.380 31.964 31.700 -0.194 0.000 0.829 311 Q N -1.676 117.971 119.800 -0.255 0.000 2.173 311 Q HA -0.311 3.960 4.340 -0.115 0.000 0.208 311 Q C 1.293 177.230 176.000 -0.106 0.000 0.989 311 Q CA 2.618 58.327 55.803 -0.158 0.000 0.872 311 Q CB -1.149 27.481 28.738 -0.179 0.000 0.909 311 Q HN 0.272 8.309 8.270 -0.346 0.026 0.420 312 S N -2.439 113.189 115.700 -0.120 0.000 2.502 312 S HA 0.013 4.469 4.470 -0.024 0.000 0.215 312 S C -0.056 174.567 174.600 0.039 0.000 1.009 312 S CA -0.639 57.539 58.200 -0.036 0.000 0.908 312 S CB 0.712 63.893 63.200 -0.031 0.000 0.801 312 S HN -0.563 7.611 8.310 -0.205 0.014 0.505 313 G N 1.535 110.367 108.800 0.053 0.000 2.424 313 G HA2 -0.373 3.902 3.960 0.525 0.000 0.294 313 G HA3 -0.373 3.705 3.960 0.196 0.000 0.294 313 G C 0.331 175.415 174.900 0.307 0.000 0.939 313 G CA 1.184 46.451 45.100 0.278 0.000 1.143 313 G HN -0.643 7.476 8.290 -0.094 0.115 0.507 314 R N -1.450 119.273 120.500 0.372 0.000 2.346 314 R HA -0.103 4.323 4.340 0.142 0.000 0.225 314 R C -0.914 175.482 176.300 0.160 0.000 0.987 314 R CA -0.363 55.869 56.100 0.220 0.000 1.106 314 R CB -0.091 30.322 30.300 0.189 0.000 1.090 314 R HN -0.372 8.162 8.270 0.434 -0.004 0.502 315 V N -2.054 117.930 119.914 0.116 0.000 4.156 315 V HA -0.297 3.550 4.120 -0.455 0.000 0.472 315 V C -0.201 175.746 176.094 -0.245 0.000 0.683 315 V CA -0.197 61.981 62.300 -0.203 0.000 1.888 315 V CB -0.560 31.215 31.823 -0.080 0.000 2.269 315 V HN -0.345 7.905 8.190 0.317 0.130 0.499 316 L N 4.544 125.428 121.223 -0.565 0.000 2.554 316 L HA -0.184 4.139 4.340 -0.029 0.000 0.293 316 L C -0.112 176.699 176.870 -0.097 0.000 1.252 316 L CA 0.911 55.613 54.840 -0.230 0.000 0.862 316 L CB 0.569 42.459 42.059 -0.282 0.000 1.113 316 L HN -0.037 7.424 8.230 -1.282 0.000 0.510 317 S N 2.169 117.867 115.700 -0.004 0.000 2.561 317 S HA -0.172 4.303 4.470 0.007 0.000 0.294 317 S C 1.296 175.896 174.600 -0.001 0.000 1.294 317 S CA 1.477 59.683 58.200 0.011 0.000 1.055 317 S CB 0.754 63.979 63.200 0.041 0.000 0.819 317 S HN 0.025 8.358 8.310 0.037 0.000 0.503 318 A N 7.111 129.928 122.820 -0.004 0.000 1.972 318 A HA -0.322 3.989 4.320 -0.015 0.000 0.219 318 A C 1.992 179.582 177.584 0.009 0.000 1.169 318 A CA 3.181 55.216 52.037 -0.005 0.000 0.635 318 A CB -0.118 18.878 19.000 -0.005 0.000 0.810 318 A HN 0.691 8.840 8.150 -0.002 0.000 0.446 319 M N -1.448 118.159 119.600 0.012 0.000 2.098 319 M HA -0.213 4.261 4.480 -0.010 0.000 0.262 319 M C 1.862 178.178 176.300 0.026 0.000 1.072 319 M CA 3.355 58.657 55.300 0.004 0.000 1.133 319 M CB -0.875 31.724 32.600 -0.001 0.000 1.344 319 M HN -0.015 8.260 8.290 0.014 0.023 0.414 320 I N -2.243 118.371 120.570 0.074 0.000 2.226 320 I HA -0.348 3.949 4.170 0.211 0.000 0.245 320 I C 2.141 178.414 176.117 0.260 0.000 1.100 320 I CA 2.156 63.573 61.300 0.196 0.000 1.374 320 I CB -1.692 36.424 38.000 0.194 0.000 1.057 320 I HN -0.235 8.011 8.210 0.061 0.000 0.413 321 R N -0.757 119.821 120.500 0.130 0.000 2.066 321 R HA -0.219 4.199 4.340 0.130 0.000 0.232 321 R C 3.258 179.636 176.300 0.130 0.000 1.131 321 R CA 2.716 58.880 56.100 0.106 0.000 0.955 321 R CB -0.221 30.080 30.300 0.003 0.000 0.851 321 R HN 0.281 8.595 8.270 0.073 0.000 0.432 322 G N -1.828 107.015 108.800 0.073 0.000 2.432 322 G HA2 -0.195 3.794 3.960 0.048 0.000 0.219 322 G HA3 -0.195 3.812 3.960 0.017 -0.037 0.219 322 G C 0.071 174.998 174.900 0.046 0.000 1.135 322 G CA 1.393 46.521 45.100 0.046 0.000 0.767 322 G HN 0.166 8.361 8.290 0.049 0.124 0.550 323 A N 0.325 123.156 122.820 0.018 0.000 2.125 323 A HA -0.212 3.970 4.320 -0.230 0.000 0.219 323 A C -0.301 177.335 177.584 0.087 0.000 1.156 323 A CA 0.415 52.321 52.037 -0.218 0.000 0.671 323 A CB -0.021 18.512 19.000 -0.778 0.000 0.794 323 A HN -0.303 7.764 8.150 0.048 0.111 0.459 324 A N -2.214 120.880 122.820 0.457 0.000 2.504 324 A HA -0.268 4.457 4.320 0.676 0.000 0.280 324 A C -0.489 177.283 177.584 0.313 0.000 1.125 324 A CA 1.026 53.352 52.037 0.482 0.000 0.873 324 A CB -0.863 18.281 19.000 0.241 0.000 0.997 324 A HN -0.541 7.622 8.150 0.364 0.206 0.542 325 D N 3.484 124.114 120.400 0.384 0.000 2.423 325 D HA 0.019 4.742 4.640 0.137 0.000 0.212 325 D C 1.228 177.636 176.300 0.179 0.000 1.060 325 D CA 0.497 54.618 54.000 0.202 0.000 0.872 325 D CB 1.153 42.047 40.800 0.157 0.000 1.012 325 D HN -0.328 8.452 8.370 0.683 0.000 0.503 326 G N 0.377 109.305 108.800 0.214 0.000 2.221 326 G HA2 -0.345 3.772 3.960 0.184 0.000 0.265 326 G HA3 -0.345 3.697 3.960 0.137 0.000 0.265 326 G C -0.302 174.690 174.900 0.154 0.000 1.041 326 G CA 0.846 46.047 45.100 0.168 0.000 0.807 326 G HN 0.020 8.481 8.290 0.285 0.000 0.502 327 S N -1.865 113.936 115.700 0.169 0.000 2.327 327 S HA 0.227 4.770 4.470 0.123 0.000 0.203 327 S C -0.384 174.309 174.600 0.155 0.000 1.326 327 S CA -1.657 56.626 58.200 0.137 0.000 1.248 327 S CB 1.046 64.310 63.200 0.106 0.000 1.199 327 S HN -0.609 7.807 8.310 0.212 0.021 0.422 328 R N -4.858 115.745 120.500 0.172 0.000 2.976 328 R HA -0.343 4.106 4.340 0.182 0.000 0.357 328 R C -1.904 174.490 176.300 0.156 0.000 0.430 328 R CA 1.415 57.615 56.100 0.165 0.000 1.458 328 R CB -1.067 29.316 30.300 0.139 0.000 1.742 328 R HN -0.146 8.231 8.270 0.178 0.000 0.315 329 F N 3.156 123.134 119.950 0.047 0.000 2.391 329 F HA 0.592 5.302 4.527 -0.024 -0.197 0.359 329 F C -2.096 173.747 175.800 0.071 0.000 1.122 329 F CA -0.836 57.176 58.000 0.020 0.000 1.120 329 F CB 1.662 40.667 39.000 0.009 0.000 1.142 329 F HN -0.421 8.006 8.300 0.292 0.049 0.483 330 Q N 6.361 125.770 119.800 -0.652 0.000 2.340 330 Q HA 0.391 4.660 4.340 -0.118 0.000 0.276 330 Q C -2.610 173.182 176.000 -0.346 0.000 1.048 330 Q CA -1.406 54.241 55.803 -0.259 0.000 0.832 330 Q CB 5.295 34.174 28.738 0.235 0.000 1.373 330 Q HN 0.393 8.161 8.270 -0.835 0.000 0.409 331 V N 4.219 124.102 119.914 -0.051 0.000 2.294 331 V HA 0.132 4.359 4.120 -0.068 -0.147 0.272 331 V C -0.776 175.538 176.094 0.366 0.000 1.027 331 V CA -0.341 61.992 62.300 0.056 0.000 0.823 331 V CB 0.110 31.959 31.823 0.043 0.000 1.030 331 V HN 0.311 8.525 8.190 0.040 0.000 0.457 332 W N 8.574 129.864 121.300 -0.018 0.000 2.448 332 W HA 0.141 4.838 4.660 0.063 0.000 0.339 332 W C -1.316 175.305 176.519 0.170 0.000 1.124 332 W CA -2.269 55.109 57.345 0.055 0.000 1.262 332 W CB 1.504 30.967 29.460 0.006 0.000 1.251 332 W HN 0.914 9.272 8.180 0.296 0.000 0.597 333 D N -0.706 119.924 120.400 0.384 0.000 2.277 333 D HA 0.717 5.799 4.640 0.382 -0.213 0.250 333 D C -1.000 175.499 176.300 0.331 0.000 1.032 333 D CA -1.193 52.999 54.000 0.320 0.000 0.947 333 D CB 3.075 43.996 40.800 0.203 0.000 1.159 333 D HN 0.099 8.631 8.370 0.270 0.000 0.460 334 Y N -4.223 116.053 120.300 -0.040 0.000 2.925 334 Y HA 0.150 4.852 4.550 0.002 -0.151 0.349 334 Y C -2.753 173.095 175.900 -0.088 0.000 1.342 334 Y CA -1.150 56.935 58.100 -0.024 0.000 1.093 334 Y CB 1.614 40.090 38.460 0.027 0.000 1.571 334 Y HN 0.015 8.255 8.280 -0.067 0.000 0.438 335 A N -3.045 119.551 122.820 -0.373 0.000 2.574 335 A HA 0.527 4.335 4.320 -0.853 0.000 0.297 335 A C 0.118 177.644 177.584 -0.097 0.000 1.062 335 A CA -1.086 50.669 52.037 -0.470 0.000 0.686 335 A CB 2.744 21.592 19.000 -0.254 0.000 1.285 335 A HN 0.187 8.410 8.150 0.122 0.000 0.403 336 E N 3.906 124.055 120.200 -0.085 0.000 2.253 336 E HA -0.516 3.922 4.350 0.147 0.000 0.202 336 E C 1.458 178.082 176.600 0.040 0.000 1.014 336 E CA 3.261 59.688 56.400 0.045 0.000 0.823 336 E CB -0.187 29.508 29.700 -0.009 0.000 0.736 336 E HN 0.717 8.960 8.360 -0.195 0.000 0.478 337 G N -5.664 103.139 108.800 0.005 0.000 2.744 337 G HA2 -0.113 3.854 3.960 0.013 0.000 0.211 337 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.211 337 G C -0.021 174.904 174.900 0.042 0.000 1.143 337 G CA 0.315 45.423 45.100 0.013 0.000 0.788 337 G HN 0.148 8.382 8.290 -0.035 0.035 0.534 338 E N -3.791 116.458 120.200 0.082 0.000 2.794 338 E HA 0.188 4.591 4.350 0.089 0.000 0.203 338 E C 0.125 176.832 176.600 0.179 0.000 0.953 338 E CA -0.752 55.715 56.400 0.112 0.000 1.284 338 E CB 1.348 31.106 29.700 0.096 0.000 1.077 338 E HN 0.114 8.330 8.360 0.099 0.203 0.508 339 V N 2.658 122.710 119.914 0.230 0.000 2.282 339 V HA -0.571 3.688 4.120 0.232 0.000 0.249 339 V C 0.525 176.650 176.094 0.051 0.000 1.057 339 V CA 5.285 67.695 62.300 0.183 0.000 1.032 339 V CB 0.141 32.046 31.823 0.136 0.000 0.645 339 V HN -0.178 8.139 8.190 0.212 0.000 0.447 340 E N -3.431 116.802 120.200 0.055 0.000 2.160 340 E HA -0.399 3.954 4.350 0.005 0.000 0.195 340 E C 2.145 178.816 176.600 0.119 0.000 0.991 340 E CA 3.214 59.646 56.400 0.053 0.000 0.810 340 E CB -0.733 29.002 29.700 0.058 0.000 0.742 340 E HN 0.533 8.933 8.360 0.064 -0.001 0.466 341 T N 2.303 116.937 114.554 0.133 0.000 2.737 341 T HA -0.268 4.186 4.350 0.173 0.000 0.265 341 T C 1.293 176.131 174.700 0.230 0.000 1.038 341 T CA 3.972 66.174 62.100 0.169 0.000 1.144 341 T CB -0.508 68.445 68.868 0.142 0.000 0.866 341 T HN -0.241 7.931 8.240 0.121 0.140 0.434 342 M N 2.915 122.652 119.600 0.229 0.000 2.073 342 M HA -0.393 4.413 4.480 0.544 0.000 0.258 342 M C 1.724 178.167 176.300 0.239 0.000 1.070 342 M CA 3.184 58.688 55.300 0.341 0.000 1.103 342 M CB -0.640 32.083 32.600 0.205 0.000 1.321 342 M HN -0.360 8.044 8.290 0.189 0.000 0.405 343 L N -2.575 118.698 121.223 0.083 0.000 2.141 343 L HA -0.453 3.780 4.340 -0.179 0.000 0.209 343 L C 2.084 179.185 176.870 0.386 0.000 1.094 343 L CA 3.078 57.970 54.840 0.086 0.000 0.763 343 L CB -0.966 41.145 42.059 0.086 0.000 0.908 343 L HN -0.289 7.971 8.230 0.050 0.000 0.437 344 D N -0.170 120.449 120.400 0.365 0.000 2.117 344 D HA -0.219 4.733 4.640 0.521 0.000 0.197 344 D C 2.622 179.143 176.300 0.369 0.000 0.987 344 D CA 3.294 57.533 54.000 0.399 0.000 0.829 344 D CB -0.083 40.883 40.800 0.276 0.000 0.961 344 D HN 0.227 8.540 8.370 0.273 0.221 0.460 345 R N -0.559 120.169 120.500 0.380 0.000 2.066 345 R HA -0.279 4.222 4.340 0.268 0.000 0.232 345 R C 2.330 178.905 176.300 0.458 0.000 1.131 345 R CA 3.641 59.974 56.100 0.388 0.000 0.955 345 R CB 0.186 30.727 30.300 0.402 0.000 0.851 345 R HN 0.188 8.691 8.270 0.387 0.000 0.432 346 Y N 0.115 120.636 120.300 0.368 0.000 2.145 346 Y HA -0.335 4.405 4.550 0.316 0.000 0.286 346 Y C 1.639 177.527 175.900 -0.021 0.000 1.145 346 Y CA 3.308 61.404 58.100 -0.006 0.000 1.148 346 Y CB 0.072 38.028 38.460 -0.840 0.000 0.981 346 Y HN -0.473 8.177 8.280 0.616 0.000 0.507 347 F N -3.880 116.276 119.950 0.343 0.000 2.234 347 F HA -0.192 4.534 4.527 0.331 0.000 0.299 347 F C 2.473 178.400 175.800 0.211 0.000 1.087 347 F CA 3.167 61.357 58.000 0.317 0.000 1.340 347 F CB -0.160 39.102 39.000 0.438 0.000 1.031 347 F HN 0.352 8.740 8.300 0.343 0.118 0.500 348 E N -0.517 119.893 120.200 0.350 0.000 2.153 348 E HA -0.323 4.141 4.350 0.189 0.000 0.194 348 E C 0.942 177.625 176.600 0.138 0.000 0.988 348 E CA 2.545 59.070 56.400 0.209 0.000 0.811 348 E CB -0.327 29.477 29.700 0.174 0.000 0.746 348 E HN 0.110 8.485 8.360 0.374 0.209 0.466 349 A N -3.962 118.921 122.820 0.105 0.000 2.276 349 A HA -0.054 4.279 4.320 0.020 0.000 0.212 349 A C -0.839 176.755 177.584 0.016 0.000 1.230 349 A CA 0.881 52.931 52.037 0.021 0.000 0.844 349 A CB 0.140 19.122 19.000 -0.029 0.000 0.860 349 A HN -0.375 7.729 8.150 0.121 0.119 0.486 350 Y N -2.265 118.019 120.300 -0.026 0.000 2.473 350 Y HA -0.016 4.523 4.550 -0.019 0.000 0.094 350 Y C -1.760 174.203 175.900 0.104 0.000 0.933 350 Y CA -0.136 57.980 58.100 0.027 0.000 1.798 350 Y CB 2.275 40.775 38.460 0.067 0.000 1.118 350 Y HN -0.269 7.957 8.280 0.230 0.192 0.223 351 L N -0.231 121.305 121.223 0.522 0.000 3.027 351 L HA -0.154 4.336 4.340 0.251 0.000 0.300 351 L C -0.759 176.170 176.870 0.098 0.000 0.991 351 L CA 0.197 55.195 54.840 0.264 0.000 1.110 351 L CB -0.565 41.601 42.059 0.178 0.000 1.587 351 L HN 0.190 8.947 8.230 0.877 0.000 0.419 352 P HA 0.089 4.515 4.420 0.008 0.000 0.211 352 P C 0.501 177.798 177.300 -0.005 0.000 1.150 352 P CA 0.981 64.081 63.100 0.001 0.000 0.896 352 P CB 0.594 32.276 31.700 -0.031 0.000 0.764 353 Q N -3.443 116.354 119.800 -0.005 0.000 2.378 353 Q HA 0.085 4.420 4.340 -0.009 0.000 0.229 353 Q C 1.759 177.759 176.000 -0.000 0.000 0.882 353 Q CA 0.759 56.559 55.803 -0.005 0.000 0.936 353 Q CB 0.059 28.795 28.738 -0.003 0.000 1.092 353 Q HN 0.412 8.678 8.270 -0.007 0.000 0.535 354 K N -0.489 119.919 120.400 0.013 0.000 2.152 354 K HA -0.326 4.006 4.320 0.021 0.000 0.206 354 K C 1.545 178.136 176.600 -0.015 0.000 1.048 354 K CA 2.898 59.197 56.287 0.020 0.000 0.933 354 K CB -0.941 31.597 32.500 0.064 0.000 0.721 354 K HN 0.122 8.384 8.250 0.020 0.000 0.447 355 T N -1.622 112.909 114.554 -0.039 0.000 2.684 355 T HA -0.264 4.001 4.350 -0.140 0.000 0.267 355 T C 0.078 174.734 174.700 -0.074 0.000 1.036 355 T CA 2.356 64.397 62.100 -0.097 0.000 1.148 355 T CB 0.268 69.066 68.868 -0.117 0.000 0.863 355 T HN -0.418 7.785 8.240 -0.021 0.025 0.436 356 A N -1.581 121.211 122.820 -0.046 0.000 2.594 356 A HA 0.153 4.452 4.320 -0.035 0.000 0.296 356 A C -2.601 174.972 177.584 -0.018 0.000 1.056 356 A CA 0.152 52.168 52.037 -0.036 0.000 0.693 356 A CB 1.701 20.675 19.000 -0.043 0.000 1.278 356 A HN -0.725 7.319 8.150 -0.036 0.084 0.408 357 S N 0.400 116.094 115.700 -0.010 0.000 2.689 357 S HA 0.253 4.727 4.470 0.005 0.000 0.274 357 S C 0.334 174.941 174.600 0.012 0.000 1.176 357 S CA -0.875 57.329 58.200 0.007 0.000 1.014 357 S CB 1.232 64.445 63.200 0.022 0.000 1.071 357 S HN 0.114 8.415 8.310 -0.015 0.000 0.478 358 S N 5.009 120.719 115.700 0.016 0.000 2.406 358 S HA 0.023 4.491 4.470 -0.003 0.000 0.228 358 S C 0.682 175.325 174.600 0.073 0.000 1.020 358 S CA 1.321 59.533 58.200 0.020 0.000 0.965 358 S CB 0.384 63.594 63.200 0.016 0.000 0.798 358 S HN 0.257 8.575 8.310 0.013 0.000 0.488 359 S N 1.254 117.013 115.700 0.099 0.000 2.617 359 S HA 0.074 4.713 4.470 0.283 0.000 0.283 359 S C -1.556 173.193 174.600 0.249 0.000 1.189 359 S CA -0.096 58.214 58.200 0.183 0.000 1.036 359 S CB 1.403 64.649 63.200 0.076 0.000 1.014 359 S HN -0.316 8.014 8.310 0.063 0.017 0.522 360 H N -1.219 117.850 119.070 -0.002 0.000 2.488 360 H HA 0.411 4.967 4.556 -0.000 0.000 0.237 360 H C -2.366 172.962 175.328 0.001 0.000 1.395 360 H CA -3.882 52.166 56.048 -0.000 0.000 1.491 360 H CB -1.334 28.428 29.762 0.000 0.000 1.567 360 H HN 0.038 8.495 8.280 0.295 0.000 0.508 361 P HA -0.061 4.248 4.420 -0.184 0.000 0.267 361 P C -0.490 176.754 177.300 -0.094 0.000 1.201 361 P CA -0.319 62.706 63.100 -0.126 0.000 0.775 361 P CB 0.652 32.318 31.700 -0.056 0.000 0.854 362 S N 1.099 116.745 115.700 -0.091 0.000 2.563 362 S HA -0.135 4.309 4.470 -0.043 0.000 0.284 362 S C 0.728 175.317 174.600 -0.018 0.000 1.331 362 S CA 0.645 58.817 58.200 -0.048 0.000 1.047 362 S CB 0.189 63.365 63.200 -0.041 0.000 0.859 362 S HN 0.032 8.280 8.310 -0.103 0.000 0.514 363 A N 0.000 122.820 122.820 -0.001 0.000 2.254 363 A HA 0.000 4.327 4.320 0.011 0.000 0.244 363 A CA 0.000 52.042 52.037 0.008 0.000 0.836 363 A CB 0.000 19.010 19.000 0.016 0.000 0.831 363 A HN 0.000 8.152 8.150 0.003 0.000 0.486