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 2jm6_1_B DATA FIRST_RESID 147 DATA SEQUENCE GPLGSEDDLY RQSLEIISRY LREQATGSKD SKPLGEAGAA GRRALETLRR DATA SEQUENCE VGDGVQRNHE TAFQGMLRKL DIKNEGDVKS FSRVMVHVFK DGVTNWGRIV DATA SEQUENCE TLISFGAFVA KHLKSVNQES FIEPLAETIT DVLVRTKRDW LVKQRGWDGF DATA SEQUENCE VEFFHVQDLE GG 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 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.921 3.960 -0.065 0.000 0.244 147 G C 0.000 174.879 174.900 -0.035 0.000 0.946 147 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 148 P HA -0.063 4.340 4.420 -0.029 0.000 0.216 148 P C -1.156 176.130 177.300 -0.024 0.000 1.153 148 P CA 1.123 64.203 63.100 -0.033 0.000 0.858 148 P CB 0.465 32.142 31.700 -0.039 0.000 0.789 149 L N -1.443 119.766 121.223 -0.022 0.000 2.573 149 L HA 0.101 4.433 4.340 -0.013 0.000 0.260 149 L C -0.983 175.881 176.870 -0.011 0.000 0.997 149 L CA -0.237 54.594 54.840 -0.015 0.000 0.890 149 L CB 0.187 42.237 42.059 -0.015 0.000 1.179 149 L HN -0.546 7.883 8.230 -0.027 -0.215 0.439 150 G N 5.603 114.398 108.800 -0.008 0.000 2.512 150 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 150 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 150 G C -1.064 173.836 174.900 0.000 0.000 1.199 150 G CA 0.174 45.272 45.100 -0.002 0.000 0.941 150 G HN 0.273 8.558 8.290 -0.009 0.000 0.569 151 S N 3.759 119.463 115.700 0.008 0.000 2.060 151 S HA 0.205 4.681 4.470 0.011 0.000 0.156 151 S C 0.483 175.101 174.600 0.030 0.000 1.690 151 S CA -1.391 56.819 58.200 0.017 0.000 1.238 151 S CB -0.721 62.492 63.200 0.021 0.000 1.150 151 S HN 0.148 8.463 8.310 0.009 0.000 0.437 152 E N 3.744 123.960 120.200 0.026 0.000 2.478 152 E HA -0.082 4.302 4.350 0.056 0.000 0.194 152 E C 0.037 176.696 176.600 0.097 0.000 1.045 152 E CA 1.311 57.741 56.400 0.050 0.000 0.868 152 E CB 0.164 29.883 29.700 0.032 0.000 0.885 152 E HN 0.342 8.706 8.360 0.007 0.000 0.505 153 D N 0.320 120.764 120.400 0.074 0.000 2.218 153 D HA -0.302 4.443 4.640 0.175 0.000 0.204 153 D C 0.760 177.178 176.300 0.197 0.000 0.976 153 D CA 4.075 58.155 54.000 0.135 0.000 0.853 153 D CB -0.166 40.672 40.800 0.063 0.000 0.939 153 D HN 0.231 8.560 8.370 0.036 0.063 0.481 154 D N 0.043 120.521 120.400 0.130 0.000 2.104 154 D HA -0.241 4.461 4.640 0.103 0.000 0.194 154 D C 2.241 178.626 176.300 0.141 0.000 0.994 154 D CA 3.437 57.505 54.000 0.114 0.000 0.830 154 D CB -0.340 40.509 40.800 0.081 0.000 0.959 154 D HN -0.586 7.813 8.370 0.098 0.030 0.452 155 L N -0.940 120.383 121.223 0.166 0.000 2.156 155 L HA -0.104 4.529 4.340 0.206 -0.169 0.208 155 L C 2.417 179.445 176.870 0.263 0.000 1.095 155 L CA 1.873 56.839 54.840 0.210 0.000 0.770 155 L CB -0.546 41.623 42.059 0.183 0.000 0.914 155 L HN -0.643 7.676 8.230 0.148 0.000 0.439 156 Y N 0.992 121.368 120.300 0.128 0.000 2.181 156 Y HA -0.409 4.238 4.550 0.163 0.000 0.288 156 Y C 1.576 177.537 175.900 0.101 0.000 1.146 156 Y CA 3.645 61.819 58.100 0.124 0.000 1.164 156 Y CB -0.283 38.228 38.460 0.084 0.000 0.982 156 Y HN -0.121 8.254 8.280 0.329 0.103 0.515 157 R N -2.459 118.081 120.500 0.067 0.000 2.096 157 R HA -0.482 3.784 4.340 -0.122 0.000 0.240 157 R C 2.410 178.636 176.300 -0.124 0.000 1.139 157 R CA 4.420 60.490 56.100 -0.050 0.000 0.952 157 R CB -0.622 29.700 30.300 0.036 0.000 0.854 157 R HN -0.031 8.367 8.270 0.213 0.000 0.436 158 Q N -1.383 118.379 119.800 -0.063 0.000 2.016 158 Q HA -0.250 3.979 4.340 -0.184 0.000 0.200 158 Q C 2.479 178.314 176.000 -0.276 0.000 0.978 158 Q CA 3.130 58.837 55.803 -0.160 0.000 0.833 158 Q CB -0.291 28.385 28.738 -0.104 0.000 0.895 158 Q HN -0.383 7.901 8.270 0.023 0.000 0.427 159 S N 1.568 117.252 115.700 -0.028 0.000 2.365 159 S HA -0.386 4.119 4.470 0.058 0.000 0.225 159 S C 2.082 176.624 174.600 -0.096 0.000 1.039 159 S CA 4.138 62.431 58.200 0.155 0.000 1.033 159 S CB -0.294 63.201 63.200 0.491 0.000 0.887 159 S HN -0.166 8.234 8.310 0.150 0.000 0.447 160 L N 0.704 121.762 121.223 -0.276 0.000 2.042 160 L HA -0.255 3.948 4.340 -0.227 0.000 0.210 160 L C 1.174 177.920 176.870 -0.207 0.000 1.076 160 L CA 3.674 58.324 54.840 -0.317 0.000 0.749 160 L CB -0.548 41.155 42.059 -0.594 0.000 0.893 160 L HN 0.330 8.332 8.230 -0.381 0.000 0.432 161 E N -0.823 119.246 120.200 -0.220 0.000 2.051 161 E HA -0.252 4.012 4.350 -0.143 0.000 0.189 161 E C 2.622 179.098 176.600 -0.207 0.000 0.979 161 E CA 2.555 58.846 56.400 -0.181 0.000 0.803 161 E CB 0.006 29.607 29.700 -0.165 0.000 0.761 161 E HN -0.778 7.435 8.360 -0.245 0.000 0.451 162 I N 0.322 120.692 120.570 -0.333 0.000 2.163 162 I HA -0.532 3.438 4.170 -0.332 0.000 0.243 162 I C 2.344 178.304 176.117 -0.261 0.000 1.085 162 I CA 4.787 65.826 61.300 -0.435 0.000 1.347 162 I CB -0.109 37.305 38.000 -0.977 0.000 1.044 162 I HN 0.550 8.418 8.210 -0.383 0.112 0.408 163 I N -1.055 119.406 120.570 -0.182 0.000 2.226 163 I HA -0.601 3.626 4.170 0.095 0.000 0.245 163 I C 1.792 177.919 176.117 0.018 0.000 1.100 163 I CA 4.431 65.740 61.300 0.014 0.000 1.374 163 I CB -0.477 37.572 38.000 0.081 0.000 1.057 163 I HN 0.196 8.272 8.210 -0.224 0.000 0.413 164 S N 1.065 116.735 115.700 -0.049 0.000 2.370 164 S HA -0.384 4.053 4.470 -0.056 0.000 0.226 164 S C 1.794 176.367 174.600 -0.046 0.000 1.033 164 S CA 4.349 62.515 58.200 -0.056 0.000 1.011 164 S CB -0.396 62.760 63.200 -0.074 0.000 0.852 164 S HN -0.481 7.779 8.310 -0.083 0.000 0.457 165 R N 0.462 120.935 120.500 -0.044 0.000 2.105 165 R HA -0.283 4.034 4.340 -0.037 0.000 0.239 165 R C 2.000 178.322 176.300 0.037 0.000 1.135 165 R CA 2.175 58.260 56.100 -0.024 0.000 0.967 165 R CB -0.798 29.475 30.300 -0.045 0.000 0.861 165 R HN 0.164 8.390 8.270 -0.073 0.000 0.442 166 Y N 1.202 121.457 120.300 -0.075 0.000 2.163 166 Y HA -0.246 4.284 4.550 -0.034 0.000 0.288 166 Y C 1.817 177.693 175.900 -0.040 0.000 1.136 166 Y CA 2.389 60.463 58.100 -0.045 0.000 1.147 166 Y CB -0.335 38.108 38.460 -0.029 0.000 0.987 166 Y HN -0.584 7.663 8.280 0.128 0.109 0.509 167 L N -1.049 120.036 121.223 -0.230 0.000 2.083 167 L HA -0.444 3.581 4.340 -0.525 0.000 0.209 167 L C 2.261 179.001 176.870 -0.216 0.000 1.083 167 L CA 4.060 58.709 54.840 -0.318 0.000 0.752 167 L CB -0.643 41.293 42.059 -0.205 0.000 0.899 167 L HN 0.276 8.473 8.230 -0.056 0.000 0.433 168 R N -1.933 118.488 120.500 -0.132 0.000 2.096 168 R HA -0.427 3.852 4.340 -0.101 0.000 0.235 168 R C 2.337 178.583 176.300 -0.090 0.000 1.127 168 R CA 4.281 60.323 56.100 -0.098 0.000 0.968 168 R CB -0.341 29.918 30.300 -0.068 0.000 0.861 168 R HN 0.426 8.634 8.270 -0.103 0.000 0.440 169 E N -0.139 120.012 120.200 -0.082 0.000 2.112 169 E HA -0.228 4.100 4.350 -0.037 0.000 0.190 169 E C 2.685 179.236 176.600 -0.082 0.000 0.979 169 E CA 2.689 59.059 56.400 -0.049 0.000 0.814 169 E CB -0.172 29.537 29.700 0.015 0.000 0.762 169 E HN -0.414 7.792 8.360 -0.080 0.106 0.460 170 Q N -1.232 118.460 119.800 -0.180 0.000 2.137 170 Q HA -0.176 4.094 4.340 -0.116 0.000 0.198 170 Q C 2.526 178.437 176.000 -0.148 0.000 0.960 170 Q CA 2.332 58.017 55.803 -0.198 0.000 0.847 170 Q CB -0.238 28.260 28.738 -0.400 0.000 0.915 170 Q HN -0.013 8.023 8.270 -0.254 0.082 0.448 171 A N -2.122 120.605 122.820 -0.155 0.000 1.933 171 A HA -0.185 4.054 4.320 -0.135 0.000 0.218 171 A C 0.971 178.500 177.584 -0.092 0.000 1.175 171 A CA 2.746 54.707 52.037 -0.126 0.000 0.628 171 A CB -0.359 18.567 19.000 -0.122 0.000 0.814 171 A HN 0.356 8.292 8.150 -0.177 0.107 0.444 172 T N -6.195 108.313 114.554 -0.077 0.000 2.978 172 T HA -0.101 4.216 4.350 -0.056 0.000 0.262 172 T C 1.699 176.373 174.700 -0.042 0.000 1.063 172 T CA 0.726 62.793 62.100 -0.055 0.000 1.140 172 T CB 0.976 69.817 68.868 -0.045 0.000 0.886 172 T HN -0.684 7.494 8.240 -0.083 0.012 0.470 173 G N 2.387 111.163 108.800 -0.040 0.000 2.157 173 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.248 173 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.248 173 G C -1.076 173.820 174.900 -0.006 0.000 0.979 173 G CA 0.140 45.229 45.100 -0.019 0.000 0.650 173 G HN -0.174 8.007 8.290 -0.052 0.077 0.529 174 S N 0.176 115.870 115.700 -0.010 0.000 2.526 174 S HA 0.168 4.641 4.470 0.005 0.000 0.293 174 S C -0.573 174.028 174.600 0.001 0.000 1.092 174 S CA -1.219 56.979 58.200 -0.003 0.000 0.980 174 S CB 1.298 64.493 63.200 -0.008 0.000 1.048 174 S HN -0.733 7.498 8.310 -0.021 0.066 0.483 175 K N 7.934 128.340 120.400 0.010 0.000 2.449 175 K HA -0.039 4.419 4.320 0.019 -0.127 0.237 175 K C -0.786 175.816 176.600 0.004 0.000 1.265 175 K CA 0.321 56.617 56.287 0.014 0.000 1.193 175 K CB -1.730 30.783 32.500 0.022 0.000 1.515 175 K HN 0.639 8.896 8.250 0.011 0.000 0.259 176 D N 1.449 121.847 120.400 -0.004 0.000 2.366 176 D HA 0.023 4.658 4.640 -0.008 0.000 0.205 176 D C -0.394 175.899 176.300 -0.013 0.000 1.022 176 D CA 0.229 54.223 54.000 -0.010 0.000 0.868 176 D CB 1.806 42.596 40.800 -0.016 0.000 0.953 176 D HN 0.189 8.493 8.370 -0.006 0.062 0.514 177 S N 0.671 116.364 115.700 -0.012 0.000 2.626 177 S HA -0.293 4.163 4.470 -0.024 0.000 0.303 177 S C -0.571 174.019 174.600 -0.017 0.000 1.256 177 S CA 1.176 59.366 58.200 -0.016 0.000 1.069 177 S CB 0.286 63.480 63.200 -0.010 0.000 0.807 177 S HN -0.087 8.302 8.310 -0.007 -0.084 0.500 178 K N 5.667 126.053 120.400 -0.023 0.000 2.258 178 K HA 0.105 4.413 4.320 -0.019 0.000 0.264 178 K C -1.533 175.051 176.600 -0.028 0.000 1.007 178 K CA -2.351 53.922 56.287 -0.023 0.000 0.941 178 K CB -0.770 31.715 32.500 -0.025 0.000 0.966 178 K HN 0.180 8.414 8.250 -0.027 0.000 0.480 179 P HA -0.068 4.333 4.420 -0.031 0.000 0.258 179 P C -0.953 176.323 177.300 -0.040 0.000 1.214 179 P CA 0.074 63.156 63.100 -0.030 0.000 0.872 179 P CB -0.952 30.734 31.700 -0.023 0.000 0.890 180 L N 2.620 123.811 121.223 -0.053 0.000 2.584 180 L HA 0.080 4.385 4.340 -0.059 0.000 0.272 180 L C 0.758 177.591 176.870 -0.062 0.000 1.195 180 L CA 0.428 55.228 54.840 -0.066 0.000 0.920 180 L CB 0.114 42.116 42.059 -0.095 0.000 1.173 180 L HN -0.448 7.749 8.230 -0.055 0.000 0.489 181 G N 3.284 112.053 108.800 -0.052 0.000 2.784 181 G HA2 -0.008 3.926 3.960 -0.043 0.000 0.208 181 G HA3 -0.008 3.931 3.960 -0.035 0.000 0.208 181 G C 0.862 175.735 174.900 -0.045 0.000 1.120 181 G CA 0.356 45.430 45.100 -0.043 0.000 0.774 181 G HN 0.458 8.718 8.290 -0.050 0.000 0.528 182 E N 1.468 121.636 120.200 -0.053 0.000 2.077 182 E HA -0.299 4.029 4.350 -0.037 0.000 0.193 182 E C 0.942 177.504 176.600 -0.063 0.000 0.989 182 E CA 2.733 59.102 56.400 -0.052 0.000 0.800 182 E CB -0.867 28.798 29.700 -0.058 0.000 0.746 182 E HN 0.246 8.572 8.360 -0.057 0.000 0.452 183 A N -3.707 119.056 122.820 -0.095 0.000 2.169 183 A HA 0.072 4.328 4.320 -0.106 0.000 0.212 183 A C -0.385 177.148 177.584 -0.086 0.000 1.153 183 A CA 0.300 52.264 52.037 -0.121 0.000 0.756 183 A CB 0.281 19.152 19.000 -0.214 0.000 0.813 183 A HN 0.226 8.314 8.150 -0.103 0.000 0.471 184 G N -2.421 106.340 108.800 -0.065 0.000 2.632 184 G HA2 -0.352 3.588 3.960 -0.034 0.000 0.224 184 G HA3 -0.352 3.591 3.960 -0.029 0.000 0.224 184 G C -0.236 174.637 174.900 -0.047 0.000 1.341 184 G CA -0.269 44.806 45.100 -0.042 0.000 0.880 184 G HN -0.714 7.366 8.290 -0.066 0.170 0.566 185 A N 1.160 123.963 122.820 -0.028 0.000 1.933 185 A HA -0.307 3.994 4.320 -0.032 0.000 0.218 185 A C 1.723 179.287 177.584 -0.034 0.000 1.175 185 A CA 2.957 54.978 52.037 -0.027 0.000 0.628 185 A CB -0.119 18.873 19.000 -0.013 0.000 0.814 185 A HN 0.299 8.438 8.150 -0.017 0.000 0.444 186 A N -2.196 120.612 122.820 -0.019 0.000 1.972 186 A HA -0.347 3.985 4.320 0.021 0.000 0.219 186 A C 1.840 179.384 177.584 -0.066 0.000 1.169 186 A CA 2.733 54.772 52.037 0.003 0.000 0.635 186 A CB -0.980 18.061 19.000 0.067 0.000 0.810 186 A HN 0.581 8.714 8.150 -0.010 0.012 0.446 187 G N -3.162 105.555 108.800 -0.137 0.000 2.422 187 G HA2 -0.290 3.441 3.960 -0.382 0.000 0.218 187 G HA3 -0.290 3.534 3.960 -0.226 0.000 0.218 187 G C 1.385 176.190 174.900 -0.158 0.000 1.140 187 G CA 1.891 46.852 45.100 -0.231 0.000 0.775 187 G HN -0.395 7.712 8.290 -0.108 0.119 0.545 188 R N 1.604 122.045 120.500 -0.099 0.000 2.062 188 R HA -0.195 4.104 4.340 -0.068 0.000 0.231 188 R C 2.574 178.832 176.300 -0.070 0.000 1.136 188 R CA 2.533 58.591 56.100 -0.071 0.000 0.948 188 R CB -0.899 29.371 30.300 -0.050 0.000 0.845 188 R HN -0.830 7.261 8.270 -0.087 0.126 0.430 189 R N -1.310 119.138 120.500 -0.087 0.000 2.081 189 R HA -0.134 4.279 4.340 -0.214 -0.201 0.235 189 R C 2.456 178.696 176.300 -0.100 0.000 1.131 189 R CA 2.416 58.422 56.100 -0.156 0.000 0.960 189 R CB -0.535 29.666 30.300 -0.166 0.000 0.856 189 R HN -0.216 8.009 8.270 -0.075 0.000 0.436 190 A N -0.071 122.756 122.820 0.011 0.000 1.930 190 A HA -0.201 4.370 4.320 0.419 0.000 0.217 190 A C 1.698 179.340 177.584 0.097 0.000 1.175 190 A CA 2.989 55.154 52.037 0.213 0.000 0.627 190 A CB -0.593 18.483 19.000 0.128 0.000 0.815 190 A HN 0.444 8.463 8.150 -0.025 0.116 0.443 191 L N -0.706 120.490 121.223 -0.044 0.000 2.046 191 L HA -0.367 3.932 4.340 -0.068 0.000 0.208 191 L C 1.723 178.592 176.870 -0.001 0.000 1.077 191 L CA 3.156 57.971 54.840 -0.043 0.000 0.747 191 L CB -0.387 41.642 42.059 -0.050 0.000 0.896 191 L HN -0.006 8.070 8.230 -0.084 0.103 0.432 192 E N -1.739 118.470 120.200 0.015 0.000 2.058 192 E HA -0.471 3.912 4.350 0.054 0.000 0.194 192 E C 2.541 179.178 176.600 0.062 0.000 0.997 192 E CA 3.552 59.986 56.400 0.056 0.000 0.801 192 E CB -0.352 29.415 29.700 0.111 0.000 0.746 192 E HN -0.389 7.968 8.360 -0.005 0.000 0.450 193 T N 2.189 116.773 114.554 0.051 0.000 2.737 193 T HA -0.275 4.101 4.350 0.043 0.000 0.265 193 T C 1.789 176.492 174.700 0.005 0.000 1.038 193 T CA 4.288 66.391 62.100 0.005 0.000 1.144 193 T CB 0.006 68.742 68.868 -0.220 0.000 0.866 193 T HN -0.624 7.634 8.240 0.030 0.000 0.434 194 L N 1.484 122.735 121.223 0.048 0.000 2.042 194 L HA -0.368 3.935 4.340 -0.062 0.000 0.210 194 L C 1.087 177.610 176.870 -0.579 0.000 1.076 194 L CA 3.294 58.009 54.840 -0.209 0.000 0.749 194 L CB -0.275 41.617 42.059 -0.279 0.000 0.893 194 L HN 0.670 8.849 8.230 0.116 0.120 0.432 195 R N -3.354 116.983 120.500 -0.273 0.000 2.073 195 R HA -0.263 4.144 4.340 0.112 0.000 0.229 195 R C 2.795 179.127 176.300 0.053 0.000 1.120 195 R CA 2.913 59.008 56.100 -0.008 0.000 0.967 195 R CB -0.661 29.726 30.300 0.144 0.000 0.862 195 R HN 0.005 8.197 8.270 -0.130 0.000 0.436 196 R N -0.422 120.092 120.500 0.024 0.000 2.062 196 R HA -0.181 4.199 4.340 0.067 0.000 0.226 196 R C 2.625 178.957 176.300 0.052 0.000 1.125 196 R CA 2.991 59.120 56.100 0.048 0.000 0.966 196 R CB 0.168 30.491 30.300 0.039 0.000 0.861 196 R HN -0.548 7.725 8.270 0.005 0.000 0.433 197 V N -1.264 118.667 119.914 0.028 0.000 2.379 197 V HA -0.351 3.825 4.120 0.093 0.000 0.245 197 V C 1.671 177.798 176.094 0.055 0.000 1.044 197 V CA 3.691 66.023 62.300 0.053 0.000 1.036 197 V CB -0.292 31.545 31.823 0.024 0.000 0.664 197 V HN 0.602 8.683 8.190 0.000 0.109 0.453 198 G N -1.194 107.597 108.800 -0.015 0.000 2.440 198 G HA2 -0.409 3.597 3.960 0.077 0.000 0.218 198 G HA3 -0.409 3.625 3.960 -0.059 -0.110 0.218 198 G C 0.416 175.433 174.900 0.195 0.000 1.154 198 G CA 2.392 47.527 45.100 0.059 0.000 0.767 198 G HN -0.113 8.008 8.290 -0.109 0.104 0.552 199 D N 1.903 122.427 120.400 0.206 0.000 2.183 199 D HA -0.178 4.581 4.640 0.198 0.000 0.203 199 D C 2.137 178.528 176.300 0.152 0.000 0.969 199 D CA 3.011 57.125 54.000 0.190 0.000 0.842 199 D CB -0.015 40.893 40.800 0.179 0.000 0.957 199 D HN -0.544 7.926 8.370 0.167 0.000 0.484 200 G N -0.249 108.634 108.800 0.138 0.000 2.422 200 G HA2 -0.287 3.747 3.960 0.124 0.000 0.218 200 G HA3 -0.287 3.750 3.960 0.128 0.000 0.218 200 G C 1.216 176.223 174.900 0.179 0.000 1.146 200 G CA 2.108 47.291 45.100 0.138 0.000 0.769 200 G HN -0.503 7.756 8.290 0.125 0.107 0.547 201 V N 2.067 122.104 119.914 0.204 0.000 2.407 201 V HA -0.618 3.668 4.120 0.277 0.000 0.248 201 V C 1.966 178.319 176.094 0.431 0.000 1.055 201 V CA 3.800 66.276 62.300 0.294 0.000 1.049 201 V CB -0.288 31.715 31.823 0.301 0.000 0.662 201 V HN -0.352 7.934 8.190 0.176 0.009 0.455 202 Q N -1.353 118.628 119.800 0.302 0.000 2.083 202 Q HA -0.329 4.414 4.340 0.672 0.000 0.198 202 Q C 2.537 178.681 176.000 0.239 0.000 0.969 202 Q CA 2.930 58.913 55.803 0.300 0.000 0.838 202 Q CB -0.199 28.574 28.738 0.059 0.000 0.900 202 Q HN -0.718 7.559 8.270 0.193 0.109 0.436 203 R N -2.545 118.060 120.500 0.175 0.000 2.083 203 R HA -0.293 4.109 4.340 0.103 0.000 0.237 203 R C 2.590 178.945 176.300 0.093 0.000 1.137 203 R CA 2.209 58.381 56.100 0.120 0.000 0.951 203 R CB -0.658 29.704 30.300 0.102 0.000 0.851 203 R HN 0.100 8.392 8.270 0.172 0.082 0.434 204 N N -3.496 115.280 118.700 0.127 0.000 2.376 204 N HA -0.066 4.666 4.740 -0.014 0.000 0.177 204 N C 0.727 176.177 175.510 -0.100 0.000 1.024 204 N CA 1.653 54.738 53.050 0.057 0.000 0.893 204 N CB 1.141 39.724 38.487 0.160 0.000 0.980 204 N HN -0.464 8.025 8.380 0.181 0.000 0.439 205 H N -1.177 117.903 119.070 0.016 0.000 2.790 205 H HA 0.233 4.719 4.556 -0.118 0.000 0.232 205 H C -1.132 174.067 175.328 -0.215 0.000 1.313 205 H CA -0.771 55.195 56.048 -0.138 0.000 1.011 205 H CB 0.352 29.958 29.762 -0.260 0.000 2.105 205 H HN -0.594 7.845 8.280 0.266 0.000 0.580 206 E N 2.167 122.391 120.200 0.040 0.000 2.153 206 E HA -0.446 4.128 4.350 0.375 0.000 0.194 206 E C 1.077 177.618 176.600 -0.098 0.000 0.988 206 E CA 3.912 60.340 56.400 0.047 0.000 0.811 206 E CB -0.038 29.666 29.700 0.006 0.000 0.746 206 E HN -0.391 7.991 8.360 0.036 0.000 0.466 207 T N -1.190 113.308 114.554 -0.093 0.000 2.803 207 T HA -0.308 4.025 4.350 -0.028 0.000 0.269 207 T C 1.255 175.890 174.700 -0.108 0.000 1.052 207 T CA 3.688 65.744 62.100 -0.074 0.000 1.136 207 T CB -0.279 68.544 68.868 -0.074 0.000 0.864 207 T HN 0.108 8.273 8.240 -0.091 0.021 0.467 208 A N 0.456 123.140 122.820 -0.228 0.000 1.929 208 A HA -0.139 4.067 4.320 -0.190 0.000 0.216 208 A C 1.898 179.305 177.584 -0.296 0.000 1.176 208 A CA 2.737 54.589 52.037 -0.309 0.000 0.628 208 A CB -0.892 17.835 19.000 -0.455 0.000 0.816 208 A HN -0.566 7.294 8.150 -0.261 0.133 0.444 209 F N -1.820 118.071 119.950 -0.099 0.000 2.186 209 F HA -0.326 4.260 4.527 0.098 0.000 0.299 209 F C 2.302 178.211 175.800 0.182 0.000 1.090 209 F CA 2.963 60.967 58.000 0.006 0.000 1.307 209 F CB -0.851 37.959 39.000 -0.317 0.000 1.019 209 F HN -0.685 7.197 8.300 -0.547 0.090 0.489 210 Q N -1.260 118.664 119.800 0.208 0.000 2.124 210 Q HA -0.348 4.327 4.340 0.559 0.000 0.202 210 Q C 2.890 179.010 176.000 0.200 0.000 0.977 210 Q CA 3.164 59.152 55.803 0.308 0.000 0.850 210 Q CB -0.425 28.429 28.738 0.193 0.000 0.901 210 Q HN 0.336 8.619 8.270 0.022 0.000 0.429 211 G N -0.844 108.016 108.800 0.101 0.000 2.414 211 G HA2 -0.285 3.705 3.960 0.050 0.000 0.215 211 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.215 211 G C 1.093 176.040 174.900 0.078 0.000 1.188 211 G CA 1.670 46.800 45.100 0.051 0.000 0.783 211 G HN -0.393 7.819 8.290 0.051 0.108 0.537 212 M N 1.365 121.013 119.600 0.081 0.000 2.229 212 M HA -0.346 4.147 4.480 0.021 0.000 0.264 212 M C 1.960 178.454 176.300 0.323 0.000 1.063 212 M CA 3.191 58.544 55.300 0.089 0.000 1.114 212 M CB 0.088 32.561 32.600 -0.211 0.000 1.387 212 M HN -0.312 8.005 8.290 0.045 0.000 0.420 213 L N -0.833 120.669 121.223 0.466 0.000 2.083 213 L HA -0.336 4.275 4.340 0.452 0.000 0.209 213 L C 0.807 177.801 176.870 0.207 0.000 1.083 213 L CA 3.108 58.185 54.840 0.395 0.000 0.752 213 L CB -0.418 41.870 42.059 0.382 0.000 0.899 213 L HN 0.121 8.525 8.230 0.487 0.119 0.433 214 R N -4.989 115.605 120.500 0.157 0.000 2.236 214 R HA -0.170 4.219 4.340 0.082 0.000 0.208 214 R C 0.985 177.333 176.300 0.080 0.000 1.036 214 R CA 1.880 58.036 56.100 0.094 0.000 1.001 214 R CB 0.006 30.348 30.300 0.070 0.000 0.896 214 R HN -0.729 7.532 8.270 0.173 0.113 0.464 215 K N -2.523 117.933 120.400 0.093 0.000 2.242 215 K HA 0.012 4.358 4.320 0.043 0.000 0.200 215 K C 0.502 177.150 176.600 0.080 0.000 1.050 215 K CA 0.001 56.326 56.287 0.063 0.000 0.981 215 K CB 0.510 33.031 32.500 0.034 0.000 0.795 215 K HN -0.622 7.532 8.250 0.123 0.169 0.477 216 L N 1.461 122.767 121.223 0.139 0.000 2.500 216 L HA -0.156 4.262 4.340 0.131 0.000 0.272 216 L C 0.213 177.139 176.870 0.093 0.000 1.149 216 L CA 0.712 55.643 54.840 0.152 0.000 0.897 216 L CB 0.132 42.348 42.059 0.262 0.000 1.178 216 L HN -0.152 8.188 8.230 0.183 0.000 0.473 217 D N 6.257 126.695 120.400 0.063 0.000 2.934 217 D HA -0.035 4.620 4.640 0.024 0.000 0.237 217 D C -1.384 174.914 176.300 -0.003 0.000 1.158 217 D CA -1.161 52.854 54.000 0.026 0.000 0.971 217 D CB -1.812 38.999 40.800 0.017 0.000 1.123 217 D HN 0.243 8.654 8.370 0.068 0.000 0.467 218 I N 0.705 121.272 120.570 -0.005 0.000 2.322 218 I HA -0.141 3.967 4.170 -0.103 0.000 0.292 218 I C -0.456 175.585 176.117 -0.128 0.000 1.060 218 I CA -0.781 60.477 61.300 -0.071 0.000 1.309 218 I CB -1.917 36.060 38.000 -0.038 0.000 1.415 218 I HN -0.085 8.056 8.210 0.026 0.085 0.492 219 K N 5.964 126.218 120.400 -0.244 0.000 2.954 219 K HA 0.106 4.306 4.320 -0.200 0.000 0.181 219 K C -1.578 174.770 176.600 -0.419 0.000 2.022 219 K CA 0.471 56.614 56.287 -0.239 0.000 1.440 219 K CB 1.952 34.392 32.500 -0.101 0.000 2.298 219 K HN 0.301 8.370 8.250 -0.303 0.000 0.597 220 N N -0.226 118.250 118.700 -0.373 0.000 2.725 220 N HA 0.191 4.776 4.740 -0.258 0.000 0.312 220 N C -0.102 175.148 175.510 -0.433 0.000 1.295 220 N CA -1.355 51.506 53.050 -0.315 0.000 0.914 220 N CB 1.036 39.472 38.487 -0.085 0.000 1.177 220 N HN -0.260 7.961 8.380 -0.265 0.000 0.601 221 E N 1.488 121.646 120.200 -0.071 0.000 2.267 221 E HA -0.238 4.311 4.350 0.183 -0.090 0.197 221 E C 1.953 178.550 176.600 -0.004 0.000 0.998 221 E CA 3.451 59.896 56.400 0.076 0.000 0.830 221 E CB -0.060 29.743 29.700 0.171 0.000 0.751 221 E HN 0.548 8.941 8.360 0.055 0.000 0.491 222 G N -1.844 106.933 108.800 -0.039 0.000 2.527 222 G HA2 -0.277 3.695 3.960 0.020 0.000 0.219 222 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.219 222 G C 0.875 175.766 174.900 -0.015 0.000 1.117 222 G CA 1.128 46.221 45.100 -0.012 0.000 0.759 222 G HN 0.241 8.452 8.290 -0.053 0.048 0.556 223 D N 1.366 121.714 120.400 -0.088 0.000 2.149 223 D HA -0.312 4.313 4.640 -0.025 0.000 0.198 223 D C 2.016 178.351 176.300 0.059 0.000 0.990 223 D CA 3.014 56.979 54.000 -0.058 0.000 0.839 223 D CB -0.480 40.198 40.800 -0.203 0.000 0.948 223 D HN 0.150 8.220 8.370 -0.181 0.192 0.460 224 V N -3.476 116.479 119.914 0.069 0.000 2.515 224 V HA -0.273 3.935 4.120 0.146 0.000 0.250 224 V C 1.953 178.143 176.094 0.160 0.000 1.058 224 V CA 3.606 65.982 62.300 0.127 0.000 1.064 224 V CB -0.879 31.012 31.823 0.114 0.000 0.675 224 V HN -0.442 7.765 8.190 0.040 0.007 0.461 225 K N 0.078 120.547 120.400 0.115 0.000 2.167 225 K HA -0.218 4.172 4.320 0.116 0.000 0.203 225 K C 2.320 178.994 176.600 0.123 0.000 1.052 225 K CA 2.896 59.248 56.287 0.108 0.000 0.956 225 K CB -0.824 31.720 32.500 0.073 0.000 0.735 225 K HN -0.764 7.404 8.250 0.084 0.133 0.451 226 S N 1.060 116.834 115.700 0.124 0.000 2.368 226 S HA -0.280 4.247 4.470 0.097 0.000 0.225 226 S C 1.549 176.260 174.600 0.185 0.000 1.030 226 S CA 3.737 62.015 58.200 0.130 0.000 0.999 226 S CB -0.101 63.167 63.200 0.114 0.000 0.844 226 S HN 0.004 8.263 8.310 0.105 0.114 0.459 227 F N 1.158 121.173 119.950 0.109 0.000 2.186 227 F HA -0.218 4.429 4.527 0.200 0.000 0.299 227 F C 1.273 177.164 175.800 0.152 0.000 1.090 227 F CA 2.842 60.934 58.000 0.154 0.000 1.307 227 F CB 0.306 39.390 39.000 0.140 0.000 1.019 227 F HN 0.040 8.548 8.300 0.347 0.000 0.489 228 S N -0.157 115.690 115.700 0.244 0.000 2.382 228 S HA -0.425 4.159 4.470 0.190 0.000 0.228 228 S C 1.651 176.302 174.600 0.085 0.000 1.027 228 S CA 3.920 62.217 58.200 0.162 0.000 0.991 228 S CB -0.215 63.076 63.200 0.151 0.000 0.823 228 S HN -0.360 8.027 8.310 0.279 0.091 0.469 229 R N 0.944 121.499 120.500 0.092 0.000 2.091 229 R HA -0.268 4.155 4.340 0.139 0.000 0.238 229 R C 1.766 178.158 176.300 0.153 0.000 1.136 229 R CA 3.365 59.538 56.100 0.122 0.000 0.959 229 R CB -0.113 30.247 30.300 0.100 0.000 0.856 229 R HN -0.201 8.036 8.270 0.108 0.098 0.437 230 V N 0.922 120.839 119.914 0.004 0.000 2.488 230 V HA -0.217 3.910 4.120 0.011 0.000 0.246 230 V C 1.428 177.457 176.094 -0.107 0.000 1.046 230 V CA 2.856 65.112 62.300 -0.074 0.000 1.053 230 V CB -0.263 31.442 31.823 -0.196 0.000 0.679 230 V HN -0.509 7.580 8.190 -0.034 0.080 0.458 231 M N 1.479 120.975 119.600 -0.173 0.000 2.073 231 M HA -0.407 4.019 4.480 -0.089 0.000 0.258 231 M C 1.908 178.257 176.300 0.081 0.000 1.070 231 M CA 3.217 58.490 55.300 -0.044 0.000 1.103 231 M CB -0.596 32.045 32.600 0.067 0.000 1.321 231 M HN 0.174 8.216 8.290 -0.231 0.109 0.405 232 V N -2.207 117.731 119.914 0.040 0.000 2.332 232 V HA -0.565 3.577 4.120 0.037 0.000 0.248 232 V C 1.237 177.266 176.094 -0.109 0.000 1.055 232 V CA 4.315 66.596 62.300 -0.031 0.000 1.038 232 V CB -0.470 31.277 31.823 -0.127 0.000 0.651 232 V HN 0.032 8.242 8.190 0.033 0.000 0.450 233 H N -2.491 116.562 119.070 -0.028 0.000 2.428 233 H HA -0.173 4.360 4.556 -0.039 0.000 0.296 233 H C 3.067 178.330 175.328 -0.107 0.000 1.062 233 H CA 3.453 59.465 56.048 -0.060 0.000 1.350 233 H CB 0.093 29.809 29.762 -0.077 0.000 1.403 233 H HN -0.855 7.371 8.280 0.053 0.086 0.533 234 V N 0.959 120.833 119.914 -0.066 0.000 2.515 234 V HA -0.362 3.623 4.120 -0.226 0.000 0.250 234 V C 0.247 176.098 176.094 -0.405 0.000 1.058 234 V CA 4.052 66.186 62.300 -0.276 0.000 1.064 234 V CB -0.074 31.502 31.823 -0.412 0.000 0.675 234 V HN 0.307 8.379 8.190 -0.040 0.094 0.461 235 F N -4.876 115.030 119.950 -0.073 0.000 2.668 235 F HA 0.177 4.641 4.527 -0.105 0.000 0.297 235 F C -0.310 175.430 175.800 -0.099 0.000 1.124 235 F CA -0.727 57.214 58.000 -0.098 0.000 1.353 235 F CB -1.394 37.540 39.000 -0.110 0.000 0.992 235 F HN -0.598 7.711 8.300 0.049 0.020 0.524 236 K N -0.458 119.955 120.400 0.022 0.000 2.217 236 K HA -0.189 4.124 4.320 -0.012 0.000 0.202 236 K C 0.836 177.430 176.600 -0.011 0.000 1.051 236 K CA 2.015 58.297 56.287 -0.008 0.000 0.952 236 K CB -0.374 32.113 32.500 -0.021 0.000 0.736 236 K HN -0.683 7.377 8.250 -0.020 0.178 0.453 237 D N -4.453 115.936 120.400 -0.020 0.000 2.349 237 D HA -0.027 4.599 4.640 -0.024 0.000 0.224 237 D C 1.003 177.290 176.300 -0.021 0.000 1.029 237 D CA -0.372 53.612 54.000 -0.027 0.000 0.879 237 D CB -0.556 40.219 40.800 -0.042 0.000 0.906 237 D HN -0.226 8.103 8.370 -0.033 0.021 0.528 238 G N 0.640 109.441 108.800 0.001 0.000 2.245 238 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.264 238 G HA3 -0.315 3.624 3.960 -0.035 0.000 0.264 238 G C -0.290 174.589 174.900 -0.035 0.000 0.985 238 G CA 0.576 45.668 45.100 -0.015 0.000 0.625 238 G HN -0.441 7.668 8.290 0.026 0.197 0.536 239 V N 1.267 121.165 119.914 -0.027 0.000 2.390 239 V HA -0.201 3.861 4.120 -0.097 0.000 0.260 239 V C -0.895 175.171 176.094 -0.048 0.000 1.043 239 V CA 1.130 63.393 62.300 -0.063 0.000 1.047 239 V CB -0.603 31.187 31.823 -0.054 0.000 1.066 239 V HN -0.528 7.707 8.190 -0.024 -0.059 0.481 240 T N 5.180 119.574 114.554 -0.266 0.000 3.107 240 T HA -0.017 4.350 4.350 0.028 0.000 0.249 240 T C -0.441 173.769 174.700 -0.817 0.000 1.096 240 T CA 0.088 61.848 62.100 -0.567 0.000 1.012 240 T CB 0.294 68.418 68.868 -1.240 0.000 0.977 240 T HN -0.218 7.825 8.240 -0.328 0.000 0.527 241 N N 2.628 121.097 118.700 -0.385 0.000 2.138 241 N HA -0.223 4.522 4.740 0.009 0.000 0.271 241 N C 1.268 176.957 175.510 0.298 0.000 1.272 241 N CA 0.490 53.520 53.050 -0.033 0.000 0.819 241 N CB 0.120 38.663 38.487 0.093 0.000 1.052 241 N HN -0.288 7.865 8.380 -0.257 0.072 0.479 242 W N 3.612 125.245 121.300 0.555 0.000 2.290 242 W HA -0.381 4.748 4.660 0.781 0.000 0.311 242 W C 1.643 178.443 176.519 0.468 0.000 1.238 242 W CA 2.764 60.501 57.345 0.653 0.000 1.255 242 W CB 0.089 29.991 29.460 0.736 0.000 1.145 242 W HN 0.657 9.324 8.180 0.812 0.000 0.506 243 G N -3.435 105.841 108.800 0.794 0.000 2.462 243 G HA2 -0.288 3.989 3.960 0.528 0.000 0.220 243 G HA3 -0.288 3.993 3.960 0.536 0.000 0.220 243 G C 0.412 175.509 174.900 0.329 0.000 1.121 243 G CA 1.437 46.871 45.100 0.556 0.000 0.758 243 G HN 0.212 8.949 8.290 0.773 0.017 0.559 244 R N 1.179 121.857 120.500 0.298 0.000 2.073 244 R HA -0.200 4.209 4.340 0.115 0.000 0.229 244 R C 1.938 178.386 176.300 0.246 0.000 1.120 244 R CA 3.164 59.367 56.100 0.172 0.000 0.967 244 R CB 0.072 30.397 30.300 0.042 0.000 0.862 244 R HN 0.149 8.481 8.270 0.342 0.143 0.436 245 I N -1.112 119.703 120.570 0.408 0.000 2.163 245 I HA -0.476 3.988 4.170 0.491 0.000 0.243 245 I C 1.665 177.929 176.117 0.246 0.000 1.085 245 I CA 4.227 65.783 61.300 0.426 0.000 1.347 245 I CB -0.094 38.256 38.000 0.583 0.000 1.044 245 I HN -0.753 7.753 8.210 0.494 0.000 0.408 246 V N -1.112 118.888 119.914 0.143 0.000 2.490 246 V HA -0.560 3.552 4.120 -0.013 0.000 0.250 246 V C 2.003 178.184 176.094 0.145 0.000 1.061 246 V CA 4.408 66.732 62.300 0.040 0.000 1.064 246 V CB -0.716 31.047 31.823 -0.099 0.000 0.670 246 V HN -0.634 7.670 8.190 0.189 0.000 0.461 247 T N 2.124 116.794 114.554 0.194 0.000 2.857 247 T HA -0.280 4.232 4.350 0.270 0.000 0.266 247 T C 1.518 176.406 174.700 0.313 0.000 1.048 247 T CA 4.847 67.099 62.100 0.254 0.000 1.139 247 T CB -0.330 68.669 68.868 0.217 0.000 0.874 247 T HN -0.664 7.563 8.240 0.192 0.128 0.455 248 L N 1.177 122.581 121.223 0.303 0.000 2.046 248 L HA -0.349 4.260 4.340 0.448 0.000 0.208 248 L C 1.617 178.770 176.870 0.471 0.000 1.077 248 L CA 3.208 58.300 54.840 0.420 0.000 0.747 248 L CB -1.312 41.003 42.059 0.428 0.000 0.896 248 L HN -0.190 8.101 8.230 0.262 0.096 0.432 249 I N -1.749 119.024 120.570 0.338 0.000 2.315 249 I HA -0.566 3.760 4.170 0.260 0.000 0.248 249 I C 2.039 178.334 176.117 0.297 0.000 1.117 249 I CA 4.334 65.812 61.300 0.297 0.000 1.404 249 I CB -0.620 37.544 38.000 0.274 0.000 1.071 249 I HN -0.186 8.200 8.210 0.294 0.000 0.419 250 S N 0.551 116.409 115.700 0.264 0.000 2.359 250 S HA -0.354 4.279 4.470 0.271 0.000 0.224 250 S C 1.856 176.407 174.600 -0.083 0.000 1.035 250 S CA 3.798 62.076 58.200 0.130 0.000 1.018 250 S CB -0.069 63.164 63.200 0.056 0.000 0.876 250 S HN -0.020 8.260 8.310 0.253 0.181 0.448 251 F N 1.550 121.415 119.950 -0.142 0.000 2.113 251 F HA -0.213 4.020 4.527 -0.490 0.000 0.297 251 F C 1.560 177.455 175.800 0.158 0.000 1.103 251 F CA 2.222 60.188 58.000 -0.056 0.000 1.248 251 F CB 0.005 39.208 39.000 0.338 0.000 0.999 251 F HN 0.135 8.624 8.300 0.315 0.000 0.475 252 G N -2.168 106.650 108.800 0.030 0.000 2.450 252 G HA2 -0.475 3.233 3.960 -0.419 0.000 0.220 252 G HA3 -0.475 3.324 3.960 -0.268 0.000 0.220 252 G C 0.617 175.360 174.900 -0.262 0.000 1.130 252 G CA 2.034 46.983 45.100 -0.251 0.000 0.760 252 G HN 0.152 8.646 8.290 0.340 0.000 0.557 253 A N 1.821 124.540 122.820 -0.168 0.000 1.929 253 A HA -0.071 4.081 4.320 -0.280 0.000 0.216 253 A C 1.337 178.803 177.584 -0.196 0.000 1.176 253 A CA 2.340 54.227 52.037 -0.250 0.000 0.628 253 A CB -0.672 18.071 19.000 -0.428 0.000 0.816 253 A HN 0.064 8.158 8.150 -0.062 0.019 0.444 254 F N 0.571 120.347 119.950 -0.290 0.000 2.134 254 F HA -0.318 4.109 4.527 -0.167 0.000 0.299 254 F C 1.605 177.293 175.800 -0.186 0.000 1.097 254 F CA 3.080 60.948 58.000 -0.221 0.000 1.264 254 F CB 0.279 39.142 39.000 -0.229 0.000 1.001 254 F HN -0.423 7.754 8.300 -0.049 0.093 0.479 255 V N -0.905 118.830 119.914 -0.297 0.000 2.295 255 V HA -0.668 3.267 4.120 -0.308 0.000 0.246 255 V C 1.558 177.507 176.094 -0.242 0.000 1.049 255 V CA 4.400 66.510 62.300 -0.317 0.000 1.024 255 V CB -0.373 31.230 31.823 -0.367 0.000 0.648 255 V HN 0.086 8.093 8.190 -0.298 0.004 0.447 256 A N -0.849 121.830 122.820 -0.234 0.000 1.978 256 A HA -0.399 3.836 4.320 -0.142 0.000 0.220 256 A C 1.817 179.297 177.584 -0.172 0.000 1.170 256 A CA 3.266 55.194 52.037 -0.183 0.000 0.636 256 A CB -0.869 18.012 19.000 -0.199 0.000 0.810 256 A HN -0.075 7.847 8.150 -0.260 0.072 0.448 257 K N -2.749 117.521 120.400 -0.216 0.000 2.025 257 K HA -0.375 3.851 4.320 -0.157 0.000 0.207 257 K C 2.116 178.623 176.600 -0.155 0.000 1.049 257 K CA 3.632 59.805 56.287 -0.190 0.000 0.933 257 K CB -0.197 32.171 32.500 -0.219 0.000 0.714 257 K HN -0.394 7.567 8.250 -0.262 0.132 0.438 258 H N 0.542 119.425 119.070 -0.313 0.000 2.428 258 H HA -0.006 4.432 4.556 -0.196 0.000 0.296 258 H C 2.864 178.104 175.328 -0.145 0.000 1.062 258 H CA 3.148 59.056 56.048 -0.233 0.000 1.350 258 H CB 0.097 29.696 29.762 -0.271 0.000 1.403 258 H HN -0.768 7.377 8.280 -0.225 0.000 0.533 259 L N 0.759 121.945 121.223 -0.063 0.000 2.141 259 L HA -0.214 4.113 4.340 -0.022 0.000 0.209 259 L C 0.778 177.610 176.870 -0.063 0.000 1.094 259 L CA 2.816 57.629 54.840 -0.046 0.000 0.763 259 L CB -0.383 41.655 42.059 -0.035 0.000 0.908 259 L HN 0.550 8.531 8.230 -0.082 0.200 0.437 260 K N -0.441 119.901 120.400 -0.096 0.000 2.062 260 K HA -0.209 4.067 4.320 -0.073 0.000 0.205 260 K C 2.485 179.019 176.600 -0.110 0.000 1.051 260 K CA 2.708 58.939 56.287 -0.093 0.000 0.941 260 K CB -0.488 31.952 32.500 -0.100 0.000 0.719 260 K HN 0.030 8.088 8.250 -0.111 0.125 0.440 261 S N -0.457 115.145 115.700 -0.164 0.000 2.474 261 S HA -0.128 4.257 4.470 -0.141 0.000 0.235 261 S C 1.104 175.596 174.600 -0.180 0.000 0.997 261 S CA 2.545 60.629 58.200 -0.194 0.000 0.949 261 S CB -0.294 62.726 63.200 -0.299 0.000 0.766 261 S HN -0.477 7.641 8.310 -0.187 0.080 0.517 262 V N 0.073 119.890 119.914 -0.161 0.000 3.596 262 V HA 0.067 4.124 4.120 -0.105 0.000 0.289 262 V C -1.374 174.693 176.094 -0.046 0.000 1.336 262 V CA -0.241 61.999 62.300 -0.100 0.000 1.137 262 V CB 0.121 31.896 31.823 -0.079 0.000 0.966 262 V HN -0.673 7.273 8.190 -0.161 0.149 0.428 263 N N -2.683 115.986 118.700 -0.052 0.000 2.740 263 N HA -0.289 4.506 4.740 -0.046 -0.083 0.248 263 N C -0.775 174.732 175.510 -0.004 0.000 1.062 263 N CA 1.712 54.741 53.050 -0.034 0.000 0.704 263 N CB -2.212 36.255 38.487 -0.033 0.000 0.968 263 N HN -0.384 7.733 8.380 -0.076 0.217 0.547 264 Q N -3.244 116.572 119.800 0.026 0.000 2.302 264 Q HA 0.231 4.622 4.340 0.085 0.000 0.332 264 Q C 0.377 176.422 176.000 0.075 0.000 0.913 264 Q CA -0.734 55.139 55.803 0.118 0.000 1.098 264 Q CB 0.330 29.224 28.738 0.260 0.000 1.236 264 Q HN 0.165 8.439 8.270 0.006 0.000 0.436 265 E N -0.243 119.942 120.200 -0.024 0.000 2.333 265 E HA -0.397 3.932 4.350 -0.035 0.000 0.198 265 E C 0.822 177.357 176.600 -0.109 0.000 1.007 265 E CA 2.710 59.076 56.400 -0.056 0.000 0.845 265 E CB -0.811 28.849 29.700 -0.068 0.000 0.766 265 E HN 0.475 8.727 8.360 -0.035 0.087 0.507 266 S N -0.878 114.691 115.700 -0.219 0.000 2.507 266 S HA -0.193 4.127 4.470 -0.250 0.000 0.235 266 S C 0.753 175.077 174.600 -0.461 0.000 0.988 266 S CA 2.414 60.387 58.200 -0.379 0.000 0.944 266 S CB -0.365 62.514 63.200 -0.535 0.000 0.762 266 S HN 0.089 8.229 8.310 -0.205 0.048 0.526 267 F N -2.017 117.910 119.950 -0.040 0.000 2.678 267 F HA 0.106 4.615 4.527 -0.029 0.000 0.291 267 F C 0.836 176.599 175.800 -0.062 0.000 1.123 267 F CA 1.267 59.243 58.000 -0.040 0.000 1.395 267 F CB 0.591 39.572 39.000 -0.032 0.000 1.121 267 F HN -0.316 7.766 8.300 -0.077 0.172 0.592 268 I N 1.916 122.527 120.570 0.068 0.000 2.315 268 I HA -0.520 3.635 4.170 -0.025 0.000 0.248 268 I C 0.829 176.922 176.117 -0.039 0.000 1.117 268 I CA 2.386 63.677 61.300 -0.015 0.000 1.404 268 I CB -0.431 37.537 38.000 -0.054 0.000 1.071 268 I HN -0.795 7.334 8.210 0.049 0.111 0.419 269 E N -0.696 119.479 120.200 -0.041 0.000 2.023 269 E HA -0.189 4.129 4.350 -0.054 0.000 0.196 269 E C -0.185 176.399 176.600 -0.026 0.000 1.003 269 E CA 4.953 61.325 56.400 -0.046 0.000 0.809 269 E CB -2.416 27.250 29.700 -0.057 0.000 0.755 269 E HN -0.597 7.735 8.360 -0.047 0.000 0.449 270 P HA -0.019 4.415 4.420 0.023 0.000 0.233 270 P C 0.897 178.211 177.300 0.024 0.000 1.167 270 P CA 1.523 64.639 63.100 0.027 0.000 0.770 270 P CB -0.388 31.347 31.700 0.059 0.000 0.837 271 L N 0.830 122.049 121.223 -0.006 0.000 1.976 271 L HA -0.320 3.986 4.340 -0.056 0.000 0.209 271 L C 1.170 177.970 176.870 -0.117 0.000 1.071 271 L CA 3.327 58.120 54.840 -0.078 0.000 0.746 271 L CB -0.658 41.324 42.059 -0.129 0.000 0.890 271 L HN -0.355 7.704 8.230 0.001 0.171 0.432 272 A N -2.531 120.231 122.820 -0.096 0.000 1.940 272 A HA -0.454 3.812 4.320 -0.090 0.000 0.219 272 A C 1.885 179.459 177.584 -0.016 0.000 1.176 272 A CA 3.317 55.314 52.037 -0.068 0.000 0.631 272 A CB -1.160 17.806 19.000 -0.056 0.000 0.814 272 A HN -0.468 7.630 8.150 -0.087 0.000 0.446 273 E N -2.200 117.999 120.200 -0.001 0.000 2.077 273 E HA -0.382 3.979 4.350 0.018 0.000 0.193 273 E C 2.247 178.921 176.600 0.124 0.000 0.989 273 E CA 3.258 59.688 56.400 0.051 0.000 0.800 273 E CB -0.243 29.492 29.700 0.058 0.000 0.746 273 E HN -0.403 7.862 8.360 -0.014 0.087 0.452 274 T N 2.185 116.794 114.554 0.091 0.000 2.777 274 T HA -0.282 4.158 4.350 0.151 0.000 0.266 274 T C 1.903 176.704 174.700 0.168 0.000 1.040 274 T CA 5.452 67.629 62.100 0.128 0.000 1.141 274 T CB -0.244 68.688 68.868 0.106 0.000 0.868 274 T HN -0.055 8.025 8.240 0.048 0.189 0.444 275 I N 1.053 121.687 120.570 0.106 0.000 2.142 275 I HA -0.535 3.837 4.170 0.337 0.000 0.240 275 I C 1.783 178.040 176.117 0.232 0.000 1.078 275 I CA 4.579 65.989 61.300 0.184 0.000 1.343 275 I CB -0.378 37.642 38.000 0.035 0.000 1.046 275 I HN 0.305 8.521 8.210 0.011 0.000 0.405 276 T N 0.019 114.690 114.554 0.194 0.000 2.821 276 T HA -0.372 4.125 4.350 0.244 0.000 0.267 276 T C 1.130 176.054 174.700 0.373 0.000 1.046 276 T CA 4.175 66.415 62.100 0.234 0.000 1.139 276 T CB -0.260 68.668 68.868 0.099 0.000 0.871 276 T HN 0.113 8.434 8.240 0.134 0.000 0.454 277 D N 1.149 121.811 120.400 0.437 0.000 2.078 277 D HA -0.236 4.731 4.640 0.545 0.000 0.193 277 D C 1.955 178.368 176.300 0.188 0.000 0.990 277 D CA 3.842 58.079 54.000 0.395 0.000 0.827 277 D CB -0.013 40.940 40.800 0.255 0.000 0.975 277 D HN -0.339 8.239 8.370 0.347 0.000 0.451 278 V N 0.168 120.186 119.914 0.174 0.000 2.287 278 V HA -0.460 3.709 4.120 0.082 0.000 0.248 278 V C 1.933 178.084 176.094 0.095 0.000 1.053 278 V CA 4.272 66.646 62.300 0.124 0.000 1.027 278 V CB -0.190 31.729 31.823 0.160 0.000 0.646 278 V HN -0.643 7.669 8.190 0.204 0.000 0.447 279 L N -0.595 120.710 121.223 0.137 0.000 1.989 279 L HA -0.388 3.937 4.340 -0.025 0.000 0.211 279 L C 1.660 178.566 176.870 0.060 0.000 1.071 279 L CA 3.443 58.329 54.840 0.076 0.000 0.749 279 L CB -0.329 41.823 42.059 0.155 0.000 0.890 279 L HN -0.675 7.674 8.230 0.197 0.000 0.431 280 V N -1.853 118.147 119.914 0.143 0.000 2.427 280 V HA -0.540 3.651 4.120 0.119 0.000 0.248 280 V C 1.562 177.689 176.094 0.055 0.000 1.051 280 V CA 3.530 65.912 62.300 0.136 0.000 1.048 280 V CB -0.198 31.782 31.823 0.263 0.000 0.666 280 V HN -0.212 8.105 8.190 0.210 0.000 0.456 281 R N -4.659 115.856 120.500 0.026 0.000 2.148 281 R HA -0.186 4.140 4.340 -0.023 0.000 0.223 281 R C 1.807 178.093 176.300 -0.024 0.000 1.088 281 R CA 1.268 57.359 56.100 -0.014 0.000 0.985 281 R CB -0.548 29.735 30.300 -0.027 0.000 0.880 281 R HN -0.288 8.011 8.270 0.050 0.000 0.451 282 T N -2.788 111.744 114.554 -0.038 0.000 3.037 282 T HA -0.058 4.256 4.350 -0.060 0.000 0.252 282 T C 0.833 175.475 174.700 -0.097 0.000 1.073 282 T CA 1.371 63.425 62.100 -0.076 0.000 1.091 282 T CB 0.296 69.096 68.868 -0.112 0.000 0.935 282 T HN -0.415 7.788 8.240 -0.028 0.021 0.488 283 K N 0.794 121.150 120.400 -0.074 0.000 3.084 283 K HA 0.459 4.755 4.320 -0.040 0.000 0.210 283 K C -0.252 176.385 176.600 0.062 0.000 1.137 283 K CA -1.873 54.399 56.287 -0.025 0.000 1.010 283 K CB -0.361 32.076 32.500 -0.105 0.000 0.806 283 K HN -0.289 7.933 8.250 -0.048 0.000 0.460 284 R N -0.062 120.453 120.500 0.025 0.000 2.091 284 R HA -0.464 3.898 4.340 0.037 0.000 0.238 284 R C 0.506 176.810 176.300 0.007 0.000 1.136 284 R CA 3.996 60.110 56.100 0.023 0.000 0.959 284 R CB -0.770 29.538 30.300 0.012 0.000 0.856 284 R HN -0.078 8.194 8.270 0.003 0.000 0.437 285 D N -1.410 118.997 120.400 0.012 0.000 2.149 285 D HA -0.274 4.354 4.640 -0.020 0.000 0.201 285 D C 1.022 177.315 176.300 -0.012 0.000 0.972 285 D CA 2.343 56.341 54.000 -0.002 0.000 0.835 285 D CB -1.090 39.714 40.800 0.005 0.000 0.966 285 D HN 0.094 8.463 8.370 0.016 0.010 0.476 286 W N 1.461 122.659 121.300 -0.171 0.000 2.335 286 W HA -0.343 4.177 4.660 -0.233 0.000 0.311 286 W C 0.495 176.835 176.519 -0.299 0.000 1.213 286 W CA 2.124 59.316 57.345 -0.254 0.000 1.274 286 W CB -0.365 28.907 29.460 -0.313 0.000 1.148 286 W HN -0.491 7.703 8.180 0.154 0.079 0.498 287 L N -2.430 118.484 121.223 -0.513 0.000 2.012 287 L HA -0.489 3.267 4.340 -0.973 0.000 0.210 287 L C 2.483 179.133 176.870 -0.367 0.000 1.073 287 L CA 3.078 57.583 54.840 -0.558 0.000 0.748 287 L CB -0.451 41.496 42.059 -0.187 0.000 0.891 287 L HN -0.279 7.873 8.230 -0.130 0.000 0.431 288 V N -0.808 118.982 119.914 -0.207 0.000 2.392 288 V HA -0.495 3.577 4.120 -0.080 0.000 0.249 288 V C 2.696 178.694 176.094 -0.161 0.000 1.059 288 V CA 3.949 66.174 62.300 -0.125 0.000 1.051 288 V CB -1.059 30.723 31.823 -0.067 0.000 0.658 288 V HN -0.569 7.525 8.190 -0.159 0.000 0.455 289 K N -1.722 118.536 120.400 -0.237 0.000 2.147 289 K HA -0.313 3.923 4.320 -0.140 0.000 0.205 289 K C 0.933 177.374 176.600 -0.265 0.000 1.049 289 K CA 2.732 58.882 56.287 -0.228 0.000 0.936 289 K CB -0.264 32.097 32.500 -0.231 0.000 0.722 289 K HN -0.380 7.605 8.250 -0.268 0.104 0.446 290 Q N -3.210 116.358 119.800 -0.386 0.000 2.201 290 Q HA 0.228 4.478 4.340 -0.150 0.000 0.236 290 Q C -0.978 175.008 176.000 -0.024 0.000 0.857 290 Q CA -1.202 54.467 55.803 -0.224 0.000 1.025 290 Q CB 0.047 28.596 28.738 -0.315 0.000 1.124 290 Q HN -0.589 7.234 8.270 -0.529 0.130 0.473 291 R N -3.702 116.772 120.500 -0.043 0.000 3.758 291 R HA -0.532 3.815 4.340 0.012 0.000 0.299 291 R C -0.300 176.050 176.300 0.083 0.000 1.182 291 R CA 1.286 57.404 56.100 0.030 0.000 0.809 291 R CB -2.574 27.763 30.300 0.062 0.000 1.249 291 R HN -0.015 8.020 8.270 -0.097 0.176 0.497 292 G N -2.414 106.411 108.800 0.041 0.000 2.561 292 G HA2 -0.448 3.539 3.960 -0.024 0.000 0.289 292 G HA3 -0.448 3.592 3.960 0.134 0.000 0.289 292 G C -0.365 174.631 174.900 0.159 0.000 1.169 292 G CA 0.766 45.912 45.100 0.076 0.000 0.980 292 G HN 0.228 8.358 8.290 -0.061 0.123 0.550 293 W N 2.870 124.270 121.300 0.166 0.000 2.584 293 W HA -0.044 4.719 4.660 0.172 0.000 0.264 293 W C 1.085 177.733 176.519 0.215 0.000 1.264 293 W CA 2.160 59.612 57.345 0.178 0.000 1.306 293 W CB -0.046 29.465 29.460 0.084 0.000 1.110 293 W HN 0.147 8.604 8.180 0.462 0.000 0.606 294 D N 0.284 120.881 120.400 0.328 0.000 2.104 294 D HA -0.298 4.449 4.640 0.178 0.000 0.194 294 D C 2.420 178.830 176.300 0.183 0.000 0.994 294 D CA 3.860 57.982 54.000 0.204 0.000 0.830 294 D CB -0.431 40.454 40.800 0.142 0.000 0.959 294 D HN -0.419 8.097 8.370 0.308 0.039 0.452 295 G N -2.142 106.790 108.800 0.221 0.000 2.430 295 G HA2 -0.233 3.834 3.960 0.178 0.000 0.216 295 G HA3 -0.233 4.091 3.960 0.256 -0.210 0.216 295 G C 0.755 175.830 174.900 0.291 0.000 1.146 295 G CA 1.612 46.856 45.100 0.240 0.000 0.793 295 G HN -0.452 7.976 8.290 0.230 0.000 0.537 296 F N 3.080 123.070 119.950 0.067 0.000 2.102 296 F HA -0.303 3.900 4.527 -0.541 0.000 0.298 296 F C 1.075 176.903 175.800 0.046 0.000 1.105 296 F CA 2.710 60.517 58.000 -0.322 0.000 1.239 296 F CB 0.297 38.756 39.000 -0.903 0.000 0.991 296 F HN -0.749 7.701 8.300 0.380 0.078 0.474 297 V N -0.169 119.617 119.914 -0.214 0.000 2.307 297 V HA -0.538 3.196 4.120 -0.643 0.000 0.245 297 V C 2.036 178.064 176.094 -0.110 0.000 1.045 297 V CA 4.061 66.176 62.300 -0.308 0.000 1.024 297 V CB -0.892 30.845 31.823 -0.144 0.000 0.651 297 V HN 0.329 8.503 8.190 0.146 0.104 0.449 298 E N 0.172 120.379 120.200 0.012 0.000 2.085 298 E HA -0.373 4.008 4.350 0.051 0.000 0.194 298 E C 2.182 178.830 176.600 0.079 0.000 0.994 298 E CA 3.124 59.563 56.400 0.065 0.000 0.801 298 E CB -0.135 29.623 29.700 0.097 0.000 0.743 298 E HN -0.598 7.791 8.360 0.048 0.000 0.453 299 F N -2.273 117.637 119.950 -0.065 0.000 2.416 299 F HA -0.131 4.310 4.527 -0.144 0.000 0.296 299 F C 0.500 176.080 175.800 -0.366 0.000 1.099 299 F CA 2.346 60.236 58.000 -0.183 0.000 1.427 299 F CB 1.130 40.037 39.000 -0.156 0.000 1.079 299 F HN -0.321 8.119 8.300 0.234 0.000 0.536 300 F N -5.245 114.574 119.950 -0.218 0.000 2.682 300 F HA 0.007 4.352 4.527 -0.303 0.000 0.308 300 F C 0.359 176.030 175.800 -0.215 0.000 1.093 300 F CA 0.452 58.274 58.000 -0.297 0.000 1.244 300 F CB 0.367 39.124 39.000 -0.405 0.000 1.052 300 F HN -0.439 7.780 8.300 0.019 0.093 0.573 301 H N 0.823 119.807 119.070 -0.144 0.000 2.502 301 H HA -0.139 4.349 4.556 -0.113 0.000 0.283 301 H C 0.011 175.279 175.328 -0.099 0.000 1.015 301 H CA 1.110 57.088 56.048 -0.116 0.000 1.298 301 H CB 1.225 30.930 29.762 -0.096 0.000 1.411 301 H HN -0.069 8.226 8.280 0.025 0.000 0.556 302 V N -3.759 116.089 119.914 -0.109 0.000 2.775 302 V HA -0.097 3.911 4.120 -0.186 0.000 0.299 302 V C -0.809 175.198 176.094 -0.145 0.000 1.062 302 V CA -0.841 61.361 62.300 -0.164 0.000 1.063 302 V CB 0.519 32.237 31.823 -0.175 0.000 0.994 302 V HN -0.420 7.668 8.190 -0.107 0.037 0.483 303 Q N 2.931 122.655 119.800 -0.126 0.000 2.169 303 Q HA 0.079 4.378 4.340 -0.069 0.000 0.234 303 Q C -0.681 175.271 176.000 -0.081 0.000 0.980 303 Q CA -1.227 54.524 55.803 -0.086 0.000 0.941 303 Q CB 1.876 30.570 28.738 -0.072 0.000 1.199 303 Q HN -0.104 8.087 8.270 -0.132 0.000 0.496 304 D N -0.295 120.074 120.400 -0.051 0.000 2.449 304 D HA -0.214 4.393 4.640 -0.056 0.000 0.236 304 D C -1.216 175.058 176.300 -0.044 0.000 1.149 304 D CA 1.074 55.048 54.000 -0.043 0.000 0.878 304 D CB 0.901 41.691 40.800 -0.016 0.000 1.198 304 D HN 0.221 8.570 8.370 -0.034 0.000 0.446 305 L N -0.606 120.591 121.223 -0.043 0.000 2.749 305 L HA 0.078 4.396 4.340 -0.037 0.000 0.242 305 L C 0.794 177.649 176.870 -0.024 0.000 1.103 305 L CA 0.707 55.525 54.840 -0.038 0.000 0.906 305 L CB 0.449 42.481 42.059 -0.046 0.000 1.228 305 L HN 0.181 8.384 8.230 -0.044 0.000 0.517 306 E N 0.121 120.309 120.200 -0.019 0.000 2.250 306 E HA -0.091 4.253 4.350 -0.010 0.000 0.192 306 E C 0.559 177.156 176.600 -0.005 0.000 0.986 306 E CA 0.270 56.664 56.400 -0.010 0.000 0.849 306 E CB 0.041 29.739 29.700 -0.005 0.000 0.797 306 E HN -0.269 8.078 8.360 -0.022 0.000 0.482 307 G N 0.786 109.583 108.800 -0.006 0.000 2.980 307 G HA2 -0.230 3.855 3.960 -0.003 0.000 0.255 307 G HA3 -0.230 3.730 3.960 -0.002 0.000 0.255 307 G C -0.797 174.107 174.900 0.006 0.000 1.020 307 G CA -0.455 44.644 45.100 -0.001 0.000 1.230 307 G HN -0.235 8.121 8.290 -0.009 -0.071 0.580 308 G N 0.000 108.806 108.800 0.010 0.000 5.446 308 G HA2 0.000 nan 3.960 nan 0.000 0.244 308 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 308 G CA 0.000 45.111 45.100 0.019 0.000 0.502 308 G HN 0.000 8.640 8.290 0.006 -0.346 0.925