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 3kz0_1_B DATA FIRST_RESID 172 DATA SEQUENCE DELYRQSLEI ISRYLREQAT GAKDXXXXXR SGATSRKALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.378 176.300 0.130 0.000 2.045 172 D CA 0.000 54.050 54.000 0.084 0.000 0.868 172 D CB 0.000 40.843 40.800 0.072 0.000 0.688 173 E N 2.296 122.563 120.200 0.111 0.000 2.072 173 E HA -0.064 4.285 4.350 -0.000 0.000 0.190 173 E C 1.764 178.456 176.600 0.153 0.000 0.982 173 E CA 0.899 57.368 56.400 0.115 0.000 0.803 173 E CB -0.003 29.751 29.700 0.089 0.000 0.755 173 E HN 0.466 nan 8.360 nan 0.000 0.453 174 L N -0.050 121.276 121.223 0.171 0.000 2.012 174 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 174 L C 2.196 179.219 176.870 0.254 0.000 1.073 174 L CA 2.075 57.044 54.840 0.215 0.000 0.748 174 L CB -1.070 41.098 42.059 0.182 0.000 0.891 174 L HN 0.343 nan 8.230 nan 0.000 0.431 175 Y N 0.151 120.527 120.300 0.127 0.000 2.181 175 Y HA -0.256 4.293 4.550 -0.002 0.000 0.288 175 Y C 2.899 178.863 175.900 0.107 0.000 1.146 175 Y CA 2.205 60.378 58.100 0.121 0.000 1.164 175 Y CB -0.230 38.280 38.460 0.082 0.000 0.982 175 Y HN 0.203 nan 8.280 nan 0.000 0.515 176 R N 0.465 121.113 120.500 0.246 0.000 2.081 176 R HA -0.235 4.105 4.340 -0.000 0.000 0.235 176 R C 2.363 178.671 176.300 0.013 0.000 1.131 176 R CA 2.011 58.190 56.100 0.130 0.000 0.960 176 R CB -0.463 29.919 30.300 0.136 0.000 0.856 176 R HN 0.554 nan 8.270 nan 0.000 0.436 177 Q N -0.032 119.792 119.800 0.040 0.000 2.084 177 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 177 Q C 1.881 177.780 176.000 -0.169 0.000 0.978 177 Q CA 2.070 57.849 55.803 -0.039 0.000 0.844 177 Q CB 0.083 28.854 28.738 0.055 0.000 0.898 177 Q HN 0.311 nan 8.270 nan 0.000 0.426 178 S N 0.867 116.590 115.700 0.037 0.000 2.368 178 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 178 S C 1.757 176.266 174.600 -0.152 0.000 1.030 178 S CA 1.034 59.292 58.200 0.098 0.000 0.999 178 S CB -0.319 63.101 63.200 0.365 0.000 0.844 178 S HN 0.360 nan 8.310 nan 0.000 0.459 179 L N 2.077 123.157 121.223 -0.238 0.000 2.056 179 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 179 L C 2.280 179.057 176.870 -0.155 0.000 1.078 179 L CA 1.816 56.516 54.840 -0.233 0.000 0.749 179 L CB -0.717 41.171 42.059 -0.285 0.000 0.901 179 L HN 0.323 nan 8.230 nan 0.000 0.433 180 E N -0.372 119.735 120.200 -0.157 0.000 2.051 180 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 180 E C 2.250 178.739 176.600 -0.184 0.000 0.991 180 E CA 1.776 58.094 56.400 -0.137 0.000 0.799 180 E CB -0.195 29.431 29.700 -0.124 0.000 0.748 180 E HN 0.624 nan 8.360 nan 0.000 0.449 181 I N 0.820 121.195 120.570 -0.324 0.000 2.179 181 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 181 I C 2.452 178.415 176.117 -0.257 0.000 1.088 181 I CA 1.008 62.059 61.300 -0.416 0.000 1.357 181 I CB -0.195 37.252 38.000 -0.921 0.000 1.051 181 I HN 0.191 nan 8.210 nan 0.000 0.409 182 I N -0.086 120.356 120.570 -0.214 0.000 2.315 182 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 182 I C 2.580 178.710 176.117 0.020 0.000 1.117 182 I CA 1.060 62.336 61.300 -0.040 0.000 1.404 182 I CB -0.296 37.711 38.000 0.010 0.000 1.071 182 I HN 0.142 nan 8.210 nan 0.000 0.419 183 S N 0.598 116.281 115.700 -0.029 0.000 2.355 183 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 183 S C 2.063 176.659 174.600 -0.007 0.000 1.031 183 S CA 1.081 59.272 58.200 -0.016 0.000 0.993 183 S CB -0.238 62.944 63.200 -0.031 0.000 0.859 183 S HN 0.365 nan 8.310 nan 0.000 0.453 184 R N -0.259 120.234 120.500 -0.013 0.000 2.091 184 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 184 R C 2.227 178.554 176.300 0.044 0.000 1.136 184 R CA 1.583 57.684 56.100 0.001 0.000 0.959 184 R CB -0.573 29.718 30.300 -0.015 0.000 0.856 184 R HN 0.477 nan 8.270 nan 0.000 0.437 185 Y N 1.451 121.718 120.300 -0.055 0.000 2.163 185 Y HA -0.185 4.364 4.550 -0.001 0.000 0.288 185 Y C 1.984 177.879 175.900 -0.009 0.000 1.136 185 Y CA 1.265 59.348 58.100 -0.027 0.000 1.147 185 Y CB -0.326 38.120 38.460 -0.023 0.000 0.987 185 Y HN -0.117 nan 8.280 nan 0.000 0.509 186 L N 0.431 121.603 121.223 -0.086 0.000 2.046 186 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 186 L C 2.721 179.502 176.870 -0.149 0.000 1.077 186 L CA 1.899 56.643 54.840 -0.159 0.000 0.747 186 L CB -0.970 41.064 42.059 -0.042 0.000 0.896 186 L HN 0.164 nan 8.230 nan 0.000 0.432 187 R N 0.175 120.621 120.500 -0.090 0.000 2.073 187 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 187 R C 2.184 178.430 176.300 -0.090 0.000 1.134 187 R CA 1.813 57.869 56.100 -0.074 0.000 0.952 187 R CB -0.169 30.105 30.300 -0.045 0.000 0.850 187 R HN 0.647 nan 8.270 nan 0.000 0.433 188 E N -0.465 119.677 120.200 -0.096 0.000 2.274 188 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 188 E C 1.720 178.241 176.600 -0.131 0.000 0.996 188 E CA 0.584 56.933 56.400 -0.086 0.000 0.840 188 E CB -0.015 29.658 29.700 -0.045 0.000 0.772 188 E HN 0.350 nan 8.360 nan 0.000 0.491 189 Q N 0.500 120.160 119.800 -0.233 0.000 2.187 189 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 189 Q C 2.163 178.065 176.000 -0.164 0.000 0.957 189 Q CA 1.339 56.990 55.803 -0.253 0.000 0.857 189 Q CB 0.044 28.511 28.738 -0.451 0.000 0.929 189 Q HN 0.447 nan 8.270 nan 0.000 0.453 190 A N 1.084 123.815 122.820 -0.148 0.000 1.840 190 A HA -0.145 4.174 4.320 -0.000 0.000 0.214 190 A C 2.388 179.917 177.584 -0.092 0.000 1.198 190 A CA 2.232 54.200 52.037 -0.115 0.000 0.608 190 A CB -1.035 17.904 19.000 -0.101 0.000 0.839 190 A HN 0.502 nan 8.150 nan 0.000 0.443 191 T N -3.733 110.773 114.554 -0.079 0.000 2.746 191 T HA 0.281 4.631 4.350 -0.000 0.000 0.267 191 T C 1.534 176.200 174.700 -0.057 0.000 1.039 191 T CA 1.818 63.882 62.100 -0.062 0.000 1.142 191 T CB -0.493 68.345 68.868 -0.050 0.000 0.866 191 T HN 1.815 nan 8.240 nan 0.000 0.444 192 G N 0.630 109.394 108.800 -0.060 0.000 2.159 192 G HA2 0.276 4.236 3.960 -0.000 0.000 0.170 192 G HA3 0.276 4.236 3.960 -0.000 0.000 0.170 192 G C 0.012 174.892 174.900 -0.034 0.000 1.007 192 G CA -0.286 44.785 45.100 -0.049 0.000 0.672 192 G HN 1.282 nan 8.290 nan 0.000 0.507 193 A N 0.337 123.137 122.820 -0.034 0.000 2.381 193 A HA 0.767 5.087 4.320 -0.000 0.000 0.299 193 A C 0.024 177.599 177.584 -0.014 0.000 1.049 193 A CA -0.561 51.464 52.037 -0.020 0.000 0.715 193 A CB 1.098 20.087 19.000 -0.018 0.000 1.222 193 A HN 0.284 nan 8.150 nan 0.000 0.428 194 K N 1.390 121.790 120.400 -0.000 0.000 2.355 194 K HA 0.313 4.633 4.320 -0.000 0.000 0.270 194 K C -0.609 175.995 176.600 0.006 0.000 1.003 194 K CA -0.133 56.161 56.287 0.012 0.000 0.957 194 K CB 0.629 33.144 32.500 0.026 0.000 0.939 194 K HN 0.749 nan 8.250 nan 0.000 0.482 202 S N 0.690 116.398 115.700 0.012 0.000 2.582 202 S HA 0.191 4.661 4.470 -0.000 0.000 0.234 202 S C 1.408 176.009 174.600 0.001 0.000 0.961 202 S CA 0.225 58.435 58.200 0.016 0.000 0.953 202 S CB 1.253 64.464 63.200 0.018 0.000 0.800 202 S HN 0.526 nan 8.310 nan 0.000 0.471 203 G N 2.280 111.079 108.800 -0.002 0.000 2.418 203 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 203 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 203 G C 1.530 176.427 174.900 -0.004 0.000 1.158 203 G CA 0.863 45.957 45.100 -0.010 0.000 0.771 203 G HN 0.571 nan 8.290 nan 0.000 0.545 204 A N 0.320 123.145 122.820 0.009 0.000 1.877 204 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 204 A C 2.546 180.145 177.584 0.024 0.000 1.186 204 A CA 2.519 54.566 52.037 0.016 0.000 0.620 204 A CB -0.980 18.032 19.000 0.020 0.000 0.822 204 A HN 0.302 nan 8.150 nan 0.000 0.443 205 T N -0.012 114.562 114.554 0.033 0.000 2.777 205 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 205 T C 2.242 176.956 174.700 0.023 0.000 1.040 205 T CA 1.622 63.757 62.100 0.059 0.000 1.141 205 T CB -0.289 68.635 68.868 0.093 0.000 0.868 205 T HN 0.472 nan 8.240 nan 0.000 0.444 206 S N 1.014 116.692 115.700 -0.038 0.000 2.368 206 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 206 S C 2.175 176.725 174.600 -0.085 0.000 1.029 206 S CA 0.768 58.893 58.200 -0.125 0.000 0.988 206 S CB -0.166 62.952 63.200 -0.135 0.000 0.838 206 S HN 0.411 nan 8.310 nan 0.000 0.462 207 R N 1.203 121.683 120.500 -0.035 0.000 2.073 207 R HA -0.033 4.306 4.340 -0.000 0.000 0.234 207 R C 2.339 178.644 176.300 0.010 0.000 1.134 207 R CA 1.303 57.395 56.100 -0.013 0.000 0.952 207 R CB -0.220 30.081 30.300 0.001 0.000 0.850 207 R HN 0.348 nan 8.270 nan 0.000 0.433 208 K N -0.010 120.409 120.400 0.033 0.000 2.097 208 K HA -0.046 4.273 4.320 -0.000 0.000 0.205 208 K C 2.105 178.769 176.600 0.107 0.000 1.050 208 K CA 1.171 57.498 56.287 0.068 0.000 0.938 208 K CB -0.068 32.480 32.500 0.080 0.000 0.718 208 K HN 0.137 nan 8.250 nan 0.000 0.442 209 A N 1.299 124.184 122.820 0.109 0.000 1.933 209 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 209 A C 2.058 179.680 177.584 0.063 0.000 1.175 209 A CA 1.090 53.239 52.037 0.186 0.000 0.628 209 A CB -0.424 18.589 19.000 0.023 0.000 0.814 209 A HN 0.205 nan 8.150 nan 0.000 0.444 210 L N 0.133 121.330 121.223 -0.043 0.000 2.056 210 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 210 L C 2.182 179.052 176.870 -0.001 0.000 1.078 210 L CA 2.231 57.039 54.840 -0.054 0.000 0.749 210 L CB -0.647 41.388 42.059 -0.039 0.000 0.901 210 L HN 0.520 nan 8.230 nan 0.000 0.433 211 E N -1.279 118.939 120.200 0.030 0.000 2.051 211 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 211 E C 1.938 178.558 176.600 0.033 0.000 0.991 211 E CA 1.799 58.222 56.400 0.039 0.000 0.799 211 E CB -0.288 29.438 29.700 0.043 0.000 0.748 211 E HN 0.490 nan 8.360 nan 0.000 0.449 212 T N 1.641 116.234 114.554 0.066 0.000 2.720 212 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 212 T C 1.792 176.484 174.700 -0.014 0.000 1.037 212 T CA 0.819 62.944 62.100 0.041 0.000 1.144 212 T CB -0.210 68.715 68.868 0.094 0.000 0.864 212 T HN -0.010 nan 8.240 nan 0.000 0.444 213 L N 1.009 122.236 121.223 0.008 0.000 2.093 213 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 213 L C 2.475 179.112 176.870 -0.390 0.000 1.085 213 L CA 1.556 56.246 54.840 -0.250 0.000 0.755 213 L CB -0.489 41.278 42.059 -0.487 0.000 0.904 213 L HN 0.115 nan 8.230 nan 0.000 0.435 214 R N -1.133 119.285 120.500 -0.136 0.000 2.081 214 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 214 R C 2.386 178.733 176.300 0.080 0.000 1.131 214 R CA 1.604 57.772 56.100 0.113 0.000 0.960 214 R CB -0.350 30.033 30.300 0.139 0.000 0.856 214 R HN 0.338 nan 8.270 nan 0.000 0.436 215 R N 0.616 121.125 120.500 0.016 0.000 2.062 215 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 215 R C 2.046 178.342 176.300 -0.007 0.000 1.128 215 R CA 1.290 57.396 56.100 0.009 0.000 0.960 215 R CB -0.085 30.210 30.300 -0.008 0.000 0.855 215 R HN 0.019 nan 8.270 nan 0.000 0.432 216 V N 0.506 120.378 119.914 -0.071 0.000 2.283 216 V HA -0.059 4.060 4.120 -0.000 0.000 0.243 216 V C 2.453 178.533 176.094 -0.023 0.000 1.039 216 V CA 1.950 64.188 62.300 -0.103 0.000 1.016 216 V CB -0.940 30.667 31.823 -0.360 0.000 0.650 216 V HN 0.673 nan 8.190 nan 0.000 0.449 217 G N 0.013 108.802 108.800 -0.019 0.000 2.476 217 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 217 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 217 G C 1.197 176.237 174.900 0.232 0.000 1.164 217 G CA 1.299 46.478 45.100 0.131 0.000 0.768 217 G HN 0.507 nan 8.290 nan 0.000 0.560 218 D N 0.509 121.043 120.400 0.223 0.000 2.123 218 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 218 D C 2.645 179.009 176.300 0.108 0.000 0.992 218 D CA 1.302 55.411 54.000 0.182 0.000 0.833 218 D CB -0.807 40.083 40.800 0.148 0.000 0.954 218 D HN 0.316 nan 8.370 nan 0.000 0.455 219 G N 0.451 109.297 108.800 0.076 0.000 2.418 219 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 219 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 219 G C 1.833 176.758 174.900 0.041 0.000 1.158 219 G CA 0.759 45.885 45.100 0.043 0.000 0.771 219 G HN 0.244 nan 8.290 nan 0.000 0.545 220 V N 0.589 120.550 119.914 0.079 0.000 2.343 220 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 220 V C 2.907 178.954 176.094 -0.079 0.000 1.051 220 V CA 2.232 64.589 62.300 0.095 0.000 1.036 220 V CB -0.604 31.307 31.823 0.146 0.000 0.654 220 V HN 0.443 nan 8.190 nan 0.000 0.451 221 Q N -0.188 119.591 119.800 -0.035 0.000 2.079 221 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 221 Q C 2.631 178.555 176.000 -0.127 0.000 0.974 221 Q CA 2.178 57.912 55.803 -0.114 0.000 0.840 221 Q CB -0.362 28.503 28.738 0.212 0.000 0.898 221 Q HN 0.746 nan 8.270 nan 0.000 0.430 222 R N 1.291 121.763 120.500 -0.046 0.000 2.075 222 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 222 R C 1.647 177.865 176.300 -0.137 0.000 1.126 222 R CA 1.680 57.750 56.100 -0.049 0.000 0.963 222 R CB -1.338 28.952 30.300 -0.017 0.000 0.858 222 R HN 0.282 nan 8.270 nan 0.000 0.435 223 N N 0.277 118.850 118.700 -0.212 0.000 2.396 223 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 223 N C 0.137 175.258 175.510 -0.648 0.000 1.028 223 N CA 0.943 53.750 53.050 -0.405 0.000 0.893 223 N CB 0.191 38.396 38.487 -0.470 0.000 0.967 223 N HN 0.689 nan 8.380 nan 0.000 0.440 224 H N -0.808 118.090 119.070 -0.287 0.000 2.637 224 H HA 0.173 4.728 4.556 -0.001 0.000 0.245 224 H C 0.789 175.840 175.328 -0.462 0.000 1.190 224 H CA -0.185 55.647 56.048 -0.360 0.000 0.934 224 H CB 0.698 30.178 29.762 -0.469 0.000 1.950 224 H HN 0.328 nan 8.280 nan 0.000 0.614 225 E N 1.055 121.119 120.200 -0.226 0.000 2.077 225 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 225 E C 1.118 177.714 176.600 -0.007 0.000 0.989 225 E CA 1.683 58.016 56.400 -0.112 0.000 0.800 225 E CB 0.492 30.207 29.700 0.026 0.000 0.746 225 E HN 0.220 nan 8.360 nan 0.000 0.452 226 T N 0.779 115.338 114.554 0.009 0.000 2.652 226 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 226 T C 1.904 176.646 174.700 0.069 0.000 1.039 226 T CA 1.545 63.675 62.100 0.051 0.000 1.153 226 T CB -0.427 68.459 68.868 0.031 0.000 0.863 226 T HN 0.348 nan 8.240 nan 0.000 0.428 227 A N 1.248 124.109 122.820 0.068 0.000 1.883 227 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 227 A C 2.020 179.708 177.584 0.173 0.000 1.186 227 A CA 1.438 53.540 52.037 0.108 0.000 0.624 227 A CB -1.028 18.049 19.000 0.128 0.000 0.822 227 A HN 0.395 nan 8.150 nan 0.000 0.444 228 F N 0.307 120.140 119.950 -0.194 0.000 2.126 228 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 228 F C 2.684 178.385 175.800 -0.166 0.000 1.096 228 F CA 1.409 59.193 58.000 -0.360 0.000 1.255 228 F CB -1.129 37.219 39.000 -1.086 0.000 0.997 228 F HN 0.362 nan 8.300 nan 0.000 0.479 229 Q N -0.474 119.424 119.800 0.164 0.000 2.061 229 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 229 Q C 2.634 178.748 176.000 0.190 0.000 0.984 229 Q CA 1.574 57.571 55.803 0.323 0.000 0.846 229 Q CB -0.898 28.006 28.738 0.276 0.000 0.902 229 Q HN 0.488 nan 8.270 nan 0.000 0.421 230 G N 0.643 109.518 108.800 0.125 0.000 2.446 230 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 230 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 230 G C 1.383 176.320 174.900 0.062 0.000 1.168 230 G CA 0.986 46.132 45.100 0.076 0.000 0.771 230 G HN 0.186 nan 8.290 nan 0.000 0.551 231 M N -0.411 119.223 119.600 0.055 0.000 2.086 231 M HA 0.018 4.498 4.480 -0.000 0.000 0.261 231 M C 2.457 178.840 176.300 0.139 0.000 1.067 231 M CA 1.016 56.325 55.300 0.015 0.000 1.116 231 M CB -0.392 32.091 32.600 -0.195 0.000 1.348 231 M HN 0.255 nan 8.290 nan 0.000 0.407 232 L N 0.433 121.808 121.223 0.253 0.000 2.083 232 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 232 L C 2.501 179.394 176.870 0.039 0.000 1.083 232 L CA 1.836 56.783 54.840 0.179 0.000 0.752 232 L CB -0.633 41.535 42.059 0.182 0.000 0.899 232 L HN 0.189 nan 8.230 nan 0.000 0.433 233 R N -0.438 120.088 120.500 0.043 0.000 2.075 233 R HA -0.141 4.198 4.340 -0.000 0.000 0.232 233 R C 2.160 178.473 176.300 0.021 0.000 1.126 233 R CA 1.554 57.665 56.100 0.017 0.000 0.963 233 R CB -0.087 30.235 30.300 0.038 0.000 0.858 233 R HN 0.349 nan 8.270 nan 0.000 0.435 234 K N 0.110 120.526 120.400 0.026 0.000 2.288 234 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 234 K C 1.917 178.524 176.600 0.012 0.000 1.048 234 K CA 0.713 57.008 56.287 0.013 0.000 0.956 234 K CB 0.125 32.625 32.500 0.001 0.000 0.746 234 K HN 0.241 nan 8.250 nan 0.000 0.461 235 L N 0.477 121.717 121.223 0.027 0.000 2.270 235 L HA -0.041 4.298 4.340 -0.000 0.000 0.210 235 L C 0.125 177.009 176.870 0.022 0.000 1.104 235 L CA 0.201 55.059 54.840 0.030 0.000 0.804 235 L CB -0.236 41.864 42.059 0.069 0.000 0.937 235 L HN 0.254 nan 8.230 nan 0.000 0.450 236 D N 0.992 121.402 120.400 0.017 0.000 2.737 236 D HA -0.194 4.446 4.640 -0.000 0.000 0.238 236 D C -0.265 176.048 176.300 0.021 0.000 1.157 236 D CA 0.206 54.217 54.000 0.017 0.000 0.694 236 D CB -0.554 40.257 40.800 0.018 0.000 1.021 236 D HN -0.078 nan 8.370 nan 0.000 0.420 237 I N 1.368 121.950 120.570 0.019 0.000 2.517 237 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 237 I C 1.928 178.065 176.117 0.034 0.000 1.106 237 I CA 0.291 61.604 61.300 0.022 0.000 1.402 237 I CB 0.878 38.885 38.000 0.011 0.000 1.399 237 I HN 0.207 nan 8.210 nan 0.000 0.535 238 K N 4.541 124.956 120.400 0.025 0.000 2.062 238 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 238 K C 0.442 177.054 176.600 0.020 0.000 1.051 238 K CA 1.088 57.389 56.287 0.023 0.000 0.941 238 K CB 0.126 32.635 32.500 0.016 0.000 0.719 238 K HN 0.837 nan 8.250 nan 0.000 0.440 239 N N -1.685 117.024 118.700 0.014 0.000 3.465 239 N HA -0.109 4.631 4.740 -0.000 0.000 0.332 239 N C 0.100 175.612 175.510 0.002 0.000 1.492 239 N CA -0.402 52.651 53.050 0.006 0.000 0.867 239 N CB 0.268 38.756 38.487 0.003 0.000 1.899 239 N HN -0.033 nan 8.380 nan 0.000 0.502 240 E N -0.961 119.237 120.200 -0.003 0.000 2.268 240 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 240 E C -0.277 176.325 176.600 0.003 0.000 0.995 240 E CA 1.266 57.664 56.400 -0.004 0.000 0.836 240 E CB -0.231 29.464 29.700 -0.007 0.000 0.763 240 E HN 0.463 nan 8.360 nan 0.000 0.491 241 D N 0.836 121.240 120.400 0.006 0.000 2.379 241 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 241 D C -0.132 176.176 176.300 0.013 0.000 1.065 241 D CA 0.241 54.247 54.000 0.011 0.000 0.848 241 D CB 0.134 40.940 40.800 0.010 0.000 0.949 241 D HN 0.090 nan 8.370 nan 0.000 0.509 242 D N 1.368 121.775 120.400 0.012 0.000 2.551 242 D HA 0.018 4.658 4.640 -0.000 0.000 0.223 242 D C 1.130 177.441 176.300 0.017 0.000 1.144 242 D CA -0.174 53.835 54.000 0.015 0.000 1.025 242 D CB 0.178 40.986 40.800 0.014 0.000 1.085 242 D HN -0.066 nan 8.370 nan 0.000 0.506 243 V N 0.695 120.622 119.914 0.021 0.000 3.432 243 V HA 0.129 4.249 4.120 -0.000 0.000 0.298 243 V C 1.919 178.033 176.094 0.033 0.000 1.464 243 V CA 0.154 62.470 62.300 0.028 0.000 1.046 243 V CB -0.177 31.664 31.823 0.030 0.000 0.887 243 V HN 0.294 nan 8.190 nan 0.000 0.441 244 K N 2.778 123.195 120.400 0.029 0.000 2.057 244 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 244 K C 2.123 178.741 176.600 0.029 0.000 1.049 244 K CA 2.212 58.516 56.287 0.029 0.000 0.931 244 K CB -0.828 31.686 32.500 0.023 0.000 0.714 244 K HN 0.612 nan 8.250 nan 0.000 0.440 245 S N 1.180 116.896 115.700 0.026 0.000 2.402 245 S HA -0.120 4.349 4.470 -0.000 0.000 0.229 245 S C 2.018 176.638 174.600 0.033 0.000 1.021 245 S CA 0.842 59.056 58.200 0.023 0.000 0.974 245 S CB -0.455 62.758 63.200 0.020 0.000 0.800 245 S HN 0.310 nan 8.310 nan 0.000 0.484 246 L N 1.829 123.081 121.223 0.048 0.000 2.156 246 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 246 L C 2.444 179.349 176.870 0.060 0.000 1.095 246 L CA 1.413 56.294 54.840 0.070 0.000 0.770 246 L CB -0.713 41.392 42.059 0.077 0.000 0.914 246 L HN 0.267 nan 8.230 nan 0.000 0.439 247 S N -0.436 115.296 115.700 0.054 0.000 2.368 247 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 247 S C 1.993 176.623 174.600 0.051 0.000 1.030 247 S CA 1.219 59.454 58.200 0.057 0.000 0.999 247 S CB -0.286 62.947 63.200 0.056 0.000 0.844 247 S HN 0.447 nan 8.310 nan 0.000 0.459 248 R N 0.508 121.033 120.500 0.041 0.000 2.096 248 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 248 R C 2.203 178.527 176.300 0.039 0.000 1.127 248 R CA 1.121 57.245 56.100 0.040 0.000 0.968 248 R CB -0.650 29.666 30.300 0.026 0.000 0.861 248 R HN 0.258 nan 8.270 nan 0.000 0.440 249 V N 1.378 121.301 119.914 0.014 0.000 2.295 249 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 249 V C 2.367 178.442 176.094 -0.032 0.000 1.049 249 V CA 1.805 64.093 62.300 -0.019 0.000 1.024 249 V CB -0.359 31.438 31.823 -0.044 0.000 0.648 249 V HN 0.315 nan 8.190 nan 0.000 0.447 250 M N -0.965 118.623 119.600 -0.020 0.000 2.117 250 M HA -0.171 4.308 4.480 -0.000 0.000 0.262 250 M C 2.162 178.437 176.300 -0.042 0.000 1.065 250 M CA 2.014 57.277 55.300 -0.060 0.000 1.114 250 M CB -0.434 32.186 32.600 0.033 0.000 1.361 250 M HN 0.268 nan 8.290 nan 0.000 0.408 251 I N -1.142 119.457 120.570 0.048 0.000 2.286 251 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 251 I C 2.376 178.519 176.117 0.043 0.000 1.115 251 I CA 1.430 62.779 61.300 0.083 0.000 1.392 251 I CB -0.459 37.586 38.000 0.075 0.000 1.065 251 I HN 0.320 nan 8.210 nan 0.000 0.418 252 H N 0.117 119.157 119.070 -0.051 0.000 2.423 252 H HA -0.114 4.441 4.556 -0.001 0.000 0.297 252 H C 2.165 177.420 175.328 -0.121 0.000 1.075 252 H CA 1.407 57.414 56.048 -0.068 0.000 1.342 252 H CB 0.160 29.880 29.762 -0.071 0.000 1.395 252 H HN 0.029 nan 8.280 nan 0.000 0.530 253 V N -0.083 119.751 119.914 -0.134 0.000 2.392 253 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 253 V C 1.462 177.337 176.094 -0.364 0.000 1.059 253 V CA 1.682 63.791 62.300 -0.319 0.000 1.051 253 V CB -0.535 30.941 31.823 -0.579 0.000 0.658 253 V HN 0.400 nan 8.190 nan 0.000 0.455 254 F N 0.425 120.301 119.950 -0.123 0.000 2.765 254 F HA 0.080 4.606 4.527 -0.001 0.000 0.302 254 F C 2.399 178.093 175.800 -0.177 0.000 1.111 254 F CA 0.496 58.399 58.000 -0.162 0.000 1.359 254 F CB -0.833 38.066 39.000 -0.168 0.000 1.097 254 F HN 0.226 nan 8.300 nan 0.000 0.577 255 S N -0.373 115.273 115.700 -0.090 0.000 2.547 255 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 255 S C 1.391 175.903 174.600 -0.147 0.000 0.980 255 S CA 1.095 59.196 58.200 -0.165 0.000 0.941 255 S CB -0.585 62.392 63.200 -0.372 0.000 0.763 255 S HN 0.485 nan 8.310 nan 0.000 0.532 256 D N 0.138 120.467 120.400 -0.118 0.000 2.339 256 D HA 0.215 4.855 4.640 -0.000 0.000 0.217 256 D C 1.419 177.685 176.300 -0.057 0.000 1.050 256 D CA 0.559 54.508 54.000 -0.086 0.000 0.856 256 D CB -0.653 40.101 40.800 -0.075 0.000 0.922 256 D HN 0.555 nan 8.370 nan 0.000 0.518 257 G N -0.323 108.445 108.800 -0.053 0.000 2.179 257 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 257 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 257 G C 0.092 174.946 174.900 -0.077 0.000 0.977 257 G CA 0.291 45.353 45.100 -0.064 0.000 0.641 257 G HN 0.386 nan 8.290 nan 0.000 0.533 258 V N 1.315 121.197 119.914 -0.053 0.000 2.439 258 V HA 0.701 4.821 4.120 -0.000 0.000 0.282 258 V C 0.346 176.374 176.094 -0.109 0.000 1.039 258 V CA 0.265 62.524 62.300 -0.068 0.000 0.913 258 V CB 1.706 33.510 31.823 -0.032 0.000 0.983 258 V HN 0.302 nan 8.190 nan 0.000 0.460 259 T N 5.211 119.584 114.554 -0.301 0.000 2.881 259 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 259 T C -0.696 173.605 174.700 -0.665 0.000 0.990 259 T CA -0.775 60.918 62.100 -0.679 0.000 0.976 259 T CB 1.300 69.352 68.868 -1.359 0.000 0.970 259 T HN 0.934 nan 8.240 nan 0.000 0.438 260 N N 0.178 118.559 118.700 -0.532 0.000 2.708 260 N HA 0.330 5.070 4.740 -0.000 0.000 0.257 260 N C -0.102 175.275 175.510 -0.223 0.000 1.373 260 N CA -1.260 51.603 53.050 -0.312 0.000 0.843 260 N CB 0.401 38.839 38.487 -0.082 0.000 1.503 260 N HN 0.555 nan 8.380 nan 0.000 0.504 261 W N -0.209 121.025 121.300 -0.110 0.000 2.374 261 W HA 0.108 4.767 4.660 -0.001 0.000 0.288 261 W C 2.207 178.888 176.519 0.270 0.000 1.218 261 W CA 0.886 58.230 57.345 -0.000 0.000 1.245 261 W CB -0.201 28.939 29.460 -0.532 0.000 1.126 261 W HN 0.827 nan 8.180 nan 0.000 0.545 262 G N 0.757 109.790 108.800 0.388 0.000 2.459 262 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.217 262 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.217 262 G C 1.497 176.598 174.900 0.335 0.000 1.183 262 G CA 1.080 46.459 45.100 0.465 0.000 0.776 262 G HN 0.197 nan 8.290 nan 0.000 0.552 263 R N -0.148 120.477 120.500 0.208 0.000 2.081 263 R HA 0.068 4.408 4.340 -0.000 0.000 0.235 263 R C 2.638 179.045 176.300 0.179 0.000 1.131 263 R CA 1.072 57.243 56.100 0.118 0.000 0.960 263 R CB -0.406 29.921 30.300 0.044 0.000 0.856 263 R HN 0.389 nan 8.270 nan 0.000 0.436 264 I N 0.015 120.763 120.570 0.296 0.000 2.179 264 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 264 I C 2.457 178.796 176.117 0.370 0.000 1.088 264 I CA 1.144 62.657 61.300 0.354 0.000 1.357 264 I CB -0.325 37.910 38.000 0.392 0.000 1.051 264 I HN 0.049 nan 8.210 nan 0.000 0.409 265 V N 0.438 120.632 119.914 0.467 0.000 2.515 265 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 265 V C 2.391 178.645 176.094 0.267 0.000 1.058 265 V CA 2.455 64.977 62.300 0.370 0.000 1.064 265 V CB -0.335 31.634 31.823 0.243 0.000 0.675 265 V HN 0.468 nan 8.190 nan 0.000 0.461 266 T N 0.460 115.167 114.554 0.254 0.000 2.821 266 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 266 T C 1.795 176.633 174.700 0.229 0.000 1.046 266 T CA 1.646 63.889 62.100 0.238 0.000 1.139 266 T CB -0.195 68.769 68.868 0.161 0.000 0.871 266 T HN 0.381 nan 8.240 nan 0.000 0.454 267 L N 0.357 121.680 121.223 0.166 0.000 2.017 267 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 267 L C 2.433 179.435 176.870 0.220 0.000 1.073 267 L CA 1.332 56.257 54.840 0.142 0.000 0.745 267 L CB -0.507 41.608 42.059 0.094 0.000 0.894 267 L HN 0.270 nan 8.230 nan 0.000 0.432 268 I N -0.961 119.753 120.570 0.239 0.000 2.286 268 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 268 I C 2.586 178.901 176.117 0.331 0.000 1.115 268 I CA 1.054 62.508 61.300 0.258 0.000 1.392 268 I CB -0.299 37.842 38.000 0.236 0.000 1.065 268 I HN 0.183 nan 8.210 nan 0.000 0.418 269 S N 0.792 116.712 115.700 0.367 0.000 2.368 269 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 269 S C 1.884 176.793 174.600 0.515 0.000 1.030 269 S CA 1.363 59.851 58.200 0.479 0.000 0.999 269 S CB -0.466 63.014 63.200 0.466 0.000 0.844 269 S HN 0.416 nan 8.310 nan 0.000 0.459 270 F N 2.632 122.704 119.950 0.204 0.000 2.234 270 F HA 0.051 4.578 4.527 0.001 0.000 0.299 270 F C 2.197 178.021 175.800 0.040 0.000 1.087 270 F CA 0.914 58.821 58.000 -0.154 0.000 1.340 270 F CB -0.927 37.715 39.000 -0.596 0.000 1.031 270 F HN 0.206 nan 8.300 nan 0.000 0.500 271 G N -0.203 108.640 108.800 0.072 0.000 2.422 271 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 271 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 271 G C 1.840 176.732 174.900 -0.014 0.000 1.146 271 G CA 0.783 45.882 45.100 -0.003 0.000 0.769 271 G HN 0.567 nan 8.290 nan 0.000 0.547 272 A N 0.230 123.103 122.820 0.089 0.000 1.930 272 A HA 0.132 4.451 4.320 -0.000 0.000 0.217 272 A C 2.153 179.746 177.584 0.015 0.000 1.175 272 A CA 1.395 53.435 52.037 0.006 0.000 0.627 272 A CB -0.509 18.468 19.000 -0.039 0.000 0.815 272 A HN 0.382 nan 8.150 nan 0.000 0.443 273 F N 0.602 120.527 119.950 -0.042 0.000 2.171 273 F HA -0.151 4.376 4.527 0.000 0.000 0.300 273 F C 2.165 177.864 175.800 -0.168 0.000 1.090 273 F CA 1.896 59.877 58.000 -0.031 0.000 1.293 273 F CB -0.051 39.030 39.000 0.135 0.000 1.013 273 F HN 0.036 nan 8.300 nan 0.000 0.486 274 V N 0.220 120.007 119.914 -0.212 0.000 2.358 274 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 274 V C 2.702 178.704 176.094 -0.154 0.000 1.047 274 V CA 1.554 63.697 62.300 -0.261 0.000 1.035 274 V CB -1.411 30.198 31.823 -0.357 0.000 0.658 274 V HN 0.453 nan 8.190 nan 0.000 0.452 275 A N -0.118 122.623 122.820 -0.132 0.000 1.940 275 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 275 A C 2.291 179.806 177.584 -0.115 0.000 1.176 275 A CA 2.007 53.983 52.037 -0.103 0.000 0.631 275 A CB -0.422 18.520 19.000 -0.096 0.000 0.814 275 A HN 0.552 nan 8.150 nan 0.000 0.446 276 K N -1.656 118.652 120.400 -0.153 0.000 2.057 276 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 276 K C 2.092 178.599 176.600 -0.156 0.000 1.049 276 K CA 1.668 57.855 56.287 -0.167 0.000 0.931 276 K CB -0.320 32.048 32.500 -0.220 0.000 0.714 276 K HN 0.691 nan 8.250 nan 0.000 0.440 277 H N 0.988 119.896 119.070 -0.270 0.000 2.387 277 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 277 H C 1.833 177.080 175.328 -0.135 0.000 1.090 277 H CA 1.330 57.250 56.048 -0.213 0.000 1.332 277 H CB -0.027 29.600 29.762 -0.224 0.000 1.386 277 H HN 0.032 nan 8.280 nan 0.000 0.516 278 L N -0.090 121.110 121.223 -0.038 0.000 2.046 278 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 278 L C 2.411 179.224 176.870 -0.095 0.000 1.077 278 L CA 1.122 55.928 54.840 -0.056 0.000 0.747 278 L CB -0.378 41.657 42.059 -0.040 0.000 0.896 278 L HN 0.193 nan 8.230 nan 0.000 0.432 279 K N -0.175 120.161 120.400 -0.106 0.000 2.147 279 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 279 K C 2.096 178.618 176.600 -0.131 0.000 1.049 279 K CA 1.481 57.705 56.287 -0.104 0.000 0.936 279 K CB -0.562 31.878 32.500 -0.100 0.000 0.722 279 K HN 0.331 nan 8.250 nan 0.000 0.446 280 T N 1.723 116.161 114.554 -0.194 0.000 2.777 280 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 280 T C 2.069 176.642 174.700 -0.212 0.000 1.040 280 T CA 0.999 62.955 62.100 -0.240 0.000 1.141 280 T CB -0.094 68.528 68.868 -0.409 0.000 0.868 280 T HN 0.126 nan 8.240 nan 0.000 0.444 281 I N 0.699 121.142 120.570 -0.212 0.000 2.163 281 I HA -0.026 4.144 4.170 -0.000 0.000 0.240 281 I C 0.921 176.986 176.117 -0.086 0.000 1.081 281 I CA 0.724 61.943 61.300 -0.135 0.000 1.353 281 I CB -0.003 37.941 38.000 -0.093 0.000 1.054 281 I HN 0.189 nan 8.210 nan 0.000 0.407 282 N N -0.031 118.623 118.700 -0.077 0.000 2.478 282 N HA 0.153 4.893 4.740 -0.000 0.000 0.291 282 N C -0.427 175.049 175.510 -0.058 0.000 1.090 282 N CA -0.358 52.658 53.050 -0.056 0.000 0.911 282 N CB 1.476 39.938 38.487 -0.041 0.000 1.546 282 N HN -0.032 nan 8.380 nan 0.000 0.500 283 Q N 1.371 121.139 119.800 -0.054 0.000 2.466 283 Q HA 0.135 4.475 4.340 -0.000 0.000 0.210 283 Q C 0.793 176.767 176.000 -0.043 0.000 0.961 283 Q CA 1.070 56.841 55.803 -0.053 0.000 0.953 283 Q CB 0.355 29.063 28.738 -0.051 0.000 1.011 283 Q HN 0.788 nan 8.270 nan 0.000 0.516 284 E N 0.215 120.393 120.200 -0.037 0.000 2.501 284 E HA 0.169 4.519 4.350 -0.000 0.000 0.201 284 E C 0.195 176.779 176.600 -0.028 0.000 1.016 284 E CA -0.160 56.222 56.400 -0.030 0.000 0.920 284 E CB 0.512 30.197 29.700 -0.024 0.000 1.023 284 E HN 0.159 nan 8.360 nan 0.000 0.474 285 S N 0.049 115.729 115.700 -0.033 0.000 2.533 285 S HA 0.231 4.701 4.470 -0.000 0.000 0.282 285 S C 0.227 174.812 174.600 -0.026 0.000 1.304 285 S CA -0.437 57.746 58.200 -0.029 0.000 1.063 285 S CB 0.715 63.895 63.200 -0.035 0.000 0.881 285 S HN 0.630 nan 8.310 nan 0.000 0.493 286 C N 5.295 124.583 119.300 -0.018 0.000 2.464 286 C HA 0.282 4.742 4.460 -0.000 0.000 0.370 286 C C 1.673 176.654 174.990 -0.015 0.000 1.267 286 C CA -0.879 58.130 59.018 -0.015 0.000 1.781 286 C CB -2.072 25.663 27.740 -0.007 0.000 2.431 286 C HN 0.863 nan 8.230 nan 0.000 0.556 287 I N 3.309 123.867 120.570 -0.020 0.000 3.444 287 I HA 0.186 4.355 4.170 -0.000 0.000 0.287 287 I C 1.670 177.783 176.117 -0.008 0.000 1.302 287 I CA 1.461 62.749 61.300 -0.021 0.000 1.368 287 I CB -1.409 36.571 38.000 -0.034 0.000 1.048 287 I HN 0.694 nan 8.210 nan 0.000 0.487 288 E N 2.635 122.834 120.200 -0.001 0.000 2.038 288 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 288 E C 0.130 176.743 176.600 0.022 0.000 1.000 288 E CA 1.862 58.269 56.400 0.011 0.000 0.803 288 E CB -2.701 27.007 29.700 0.014 0.000 0.750 288 E HN 0.486 nan 8.360 nan 0.000 0.448 289 P HA -0.142 nan 4.420 nan 0.000 0.216 289 P C 1.711 179.030 177.300 0.032 0.000 1.153 289 P CA 1.299 64.416 63.100 0.029 0.000 0.858 289 P CB -0.110 31.602 31.700 0.021 0.000 0.789 290 L N -0.428 120.807 121.223 0.019 0.000 2.017 290 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 290 L C 2.293 179.183 176.870 0.033 0.000 1.073 290 L CA 2.169 57.020 54.840 0.020 0.000 0.745 290 L CB -1.553 40.505 42.059 -0.002 0.000 0.894 290 L HN -0.115 nan 8.230 nan 0.000 0.432 291 A N -0.865 121.971 122.820 0.027 0.000 1.877 291 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 291 A C 2.149 179.754 177.584 0.035 0.000 1.186 291 A CA 1.850 53.904 52.037 0.029 0.000 0.620 291 A CB -0.667 18.340 19.000 0.011 0.000 0.822 291 A HN 0.608 nan 8.150 nan 0.000 0.443 292 E N -0.530 119.700 120.200 0.049 0.000 2.110 292 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 292 E C 2.271 178.939 176.600 0.113 0.000 0.988 292 E CA 1.158 57.613 56.400 0.092 0.000 0.804 292 E CB -0.207 29.562 29.700 0.115 0.000 0.745 292 E HN 0.598 nan 8.360 nan 0.000 0.458 293 S N 0.747 116.499 115.700 0.088 0.000 2.359 293 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 293 S C 2.010 176.670 174.600 0.101 0.000 1.035 293 S CA 1.000 59.254 58.200 0.090 0.000 1.018 293 S CB -0.199 63.042 63.200 0.068 0.000 0.876 293 S HN 0.186 nan 8.310 nan 0.000 0.448 294 I N 0.913 121.538 120.570 0.093 0.000 2.252 294 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 294 I C 2.539 178.724 176.117 0.114 0.000 1.102 294 I CA 1.450 62.815 61.300 0.108 0.000 1.385 294 I CB -0.838 37.228 38.000 0.110 0.000 1.064 294 I HN 0.326 nan 8.210 nan 0.000 0.414 295 T N 0.007 114.608 114.554 0.077 0.000 2.821 295 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 295 T C 1.471 176.258 174.700 0.145 0.000 1.046 295 T CA 1.339 63.452 62.100 0.021 0.000 1.139 295 T CB -0.287 68.444 68.868 -0.229 0.000 0.871 295 T HN 0.282 nan 8.240 nan 0.000 0.454 296 D N 1.008 121.550 120.400 0.237 0.000 2.087 296 D HA -0.080 4.559 4.640 -0.000 0.000 0.192 296 D C 2.340 178.750 176.300 0.182 0.000 0.993 296 D CA 0.831 55.001 54.000 0.284 0.000 0.828 296 D CB -0.746 40.175 40.800 0.201 0.000 0.968 296 D HN 0.169 nan 8.370 nan 0.000 0.448 297 V N 0.824 120.824 119.914 0.143 0.000 2.255 297 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 297 V C 2.579 178.736 176.094 0.105 0.000 1.051 297 V CA 1.234 63.608 62.300 0.123 0.000 1.018 297 V CB -0.540 31.369 31.823 0.144 0.000 0.641 297 V HN 0.114 nan 8.190 nan 0.000 0.445 298 L N -0.292 121.003 121.223 0.120 0.000 1.956 298 L HA -0.183 4.156 4.340 -0.000 0.000 0.216 298 L C 2.383 179.279 176.870 0.043 0.000 1.073 298 L CA 2.039 56.922 54.840 0.072 0.000 0.762 298 L CB -0.739 41.386 42.059 0.111 0.000 0.889 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 V N -0.947 119.038 119.914 0.118 0.000 2.379 299 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 299 V C 2.608 178.770 176.094 0.113 0.000 1.044 299 V CA 1.552 63.941 62.300 0.149 0.000 1.036 299 V CB -0.614 31.388 31.823 0.298 0.000 0.664 299 V HN 0.396 nan 8.190 nan 0.000 0.453 300 R N 0.616 121.186 120.500 0.117 0.000 2.073 300 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 300 R C 2.423 178.734 176.300 0.019 0.000 1.134 300 R CA 2.086 58.225 56.100 0.065 0.000 0.952 300 R CB -0.676 29.662 30.300 0.064 0.000 0.850 300 R HN 0.705 nan 8.270 nan 0.000 0.433 301 T N -1.921 112.629 114.554 -0.006 0.000 3.065 301 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 301 T C 1.200 175.822 174.700 -0.131 0.000 1.099 301 T CA 0.297 62.361 62.100 -0.059 0.000 1.063 301 T CB 0.395 69.228 68.868 -0.058 0.000 0.948 301 T HN -0.080 nan 8.240 nan 0.000 0.506 302 K N 0.643 120.967 120.400 -0.126 0.000 2.536 302 K HA 0.349 4.669 4.320 -0.000 0.000 0.203 302 K C 1.568 178.157 176.600 -0.020 0.000 1.063 302 K CA -0.231 55.959 56.287 -0.161 0.000 1.063 302 K CB 0.440 32.728 32.500 -0.352 0.000 0.843 302 K HN 0.342 nan 8.250 nan 0.000 0.521 303 R N 1.520 122.022 120.500 0.004 0.000 2.094 303 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 303 R C 0.585 176.904 176.300 0.032 0.000 1.137 303 R CA 2.205 58.325 56.100 0.034 0.000 0.943 303 R CB 0.150 30.474 30.300 0.040 0.000 0.850 303 R HN -0.033 nan 8.270 nan 0.000 0.433 304 D N -0.857 119.559 120.400 0.027 0.000 2.183 304 D HA -0.151 4.488 4.640 -0.000 0.000 0.203 304 D C 1.340 177.646 176.300 0.009 0.000 0.969 304 D CA 0.883 54.890 54.000 0.012 0.000 0.842 304 D CB -0.379 40.425 40.800 0.006 0.000 0.957 304 D HN 0.403 nan 8.370 nan 0.000 0.484 305 W N 1.325 122.528 121.300 -0.162 0.000 2.381 305 W HA -0.093 4.566 4.660 -0.001 0.000 0.301 305 W C 1.841 178.213 176.519 -0.245 0.000 1.205 305 W CA 1.059 58.272 57.345 -0.221 0.000 1.285 305 W CB -0.244 29.036 29.460 -0.301 0.000 1.133 305 W HN -0.098 nan 8.180 nan 0.000 0.521 306 L N -0.349 120.920 121.223 0.076 0.000 2.046 306 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 306 L C 2.280 179.073 176.870 -0.128 0.000 1.077 306 L CA 1.287 56.092 54.840 -0.059 0.000 0.747 306 L CB -1.382 40.686 42.059 0.015 0.000 0.896 306 L HN -0.130 nan 8.230 nan 0.000 0.432 307 V N -0.334 119.532 119.914 -0.079 0.000 2.343 307 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 307 V C 2.641 178.666 176.094 -0.115 0.000 1.051 307 V CA 1.506 63.770 62.300 -0.059 0.000 1.036 307 V CB -0.527 31.281 31.823 -0.025 0.000 0.654 307 V HN 0.370 nan 8.190 nan 0.000 0.451 308 K N 0.043 120.327 120.400 -0.193 0.000 2.147 308 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 308 K C 1.867 178.286 176.600 -0.301 0.000 1.049 308 K CA 1.256 57.402 56.287 -0.235 0.000 0.936 308 K CB -0.184 32.148 32.500 -0.279 0.000 0.722 308 K HN 0.419 nan 8.250 nan 0.000 0.446 309 Q N 0.600 120.127 119.800 -0.456 0.000 2.329 309 Q HA 0.042 4.382 4.340 -0.000 0.000 0.208 309 Q C -0.262 175.718 176.000 -0.034 0.000 0.934 309 Q CA 0.014 55.589 55.803 -0.380 0.000 0.951 309 Q CB 0.302 28.525 28.738 -0.858 0.000 1.017 309 Q HN 0.102 nan 8.270 nan 0.000 0.490 310 R N -1.108 119.367 120.500 -0.041 0.000 3.878 310 R HA -0.211 4.128 4.340 -0.000 0.000 0.330 310 R C 0.855 177.205 176.300 0.082 0.000 1.186 310 R CA 0.871 56.987 56.100 0.027 0.000 0.885 310 R CB -2.390 27.932 30.300 0.036 0.000 1.377 310 R HN 0.603 nan 8.270 nan 0.000 0.523 311 G N -1.057 107.794 108.800 0.085 0.000 2.594 311 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.297 311 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.297 311 G C 0.926 175.861 174.900 0.059 0.000 1.273 311 G CA 0.466 45.606 45.100 0.066 0.000 0.974 311 G HN 0.329 nan 8.290 nan 0.000 0.552 312 W N 0.842 122.232 121.300 0.150 0.000 2.465 312 W HA 0.135 4.797 4.660 0.003 0.000 0.268 312 W C 2.534 179.106 176.519 0.088 0.000 1.242 312 W CA 0.872 58.269 57.345 0.086 0.000 1.248 312 W CB -0.010 29.465 29.460 0.026 0.000 1.118 312 W HN 0.482 nan 8.180 nan 0.000 0.587 313 D N -0.435 120.113 120.400 0.247 0.000 2.117 313 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 313 D C 2.354 178.700 176.300 0.076 0.000 0.982 313 D CA 1.747 55.834 54.000 0.145 0.000 0.828 313 D CB -0.799 40.062 40.800 0.102 0.000 0.967 313 D HN 0.302 nan 8.370 nan 0.000 0.464 314 G N 0.538 109.375 108.800 0.060 0.000 2.408 314 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 314 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 314 G C 1.448 176.179 174.900 -0.282 0.000 1.150 314 G CA 0.157 45.267 45.100 0.017 0.000 0.776 314 G HN 0.228 nan 8.290 nan 0.000 0.542 315 F N 1.466 120.956 119.950 -0.765 0.000 2.069 315 F HA -0.132 4.395 4.527 0.000 0.000 0.298 315 F C 2.652 178.297 175.800 -0.259 0.000 1.113 315 F CA 1.708 59.023 58.000 -1.141 0.000 1.214 315 F CB -0.368 38.096 39.000 -0.893 0.000 0.978 315 F HN 0.004 nan 8.300 nan 0.000 0.474 316 V N 0.802 120.730 119.914 0.024 0.000 2.287 316 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 316 V C 2.411 178.492 176.094 -0.022 0.000 1.053 316 V CA 2.268 64.591 62.300 0.038 0.000 1.027 316 V CB -0.924 30.985 31.823 0.145 0.000 0.646 316 V HN 0.465 nan 8.190 nan 0.000 0.447 317 E N 0.461 120.635 120.200 -0.043 0.000 2.085 317 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 317 E C 1.948 178.512 176.600 -0.060 0.000 0.994 317 E CA 1.917 58.289 56.400 -0.047 0.000 0.801 317 E CB -0.641 29.034 29.700 -0.042 0.000 0.743 317 E HN 0.529 nan 8.360 nan 0.000 0.453 318 F N -0.357 119.402 119.950 -0.319 0.000 2.171 318 F HA -0.060 4.467 4.527 -0.001 0.000 0.300 318 F C 1.285 176.793 175.800 -0.486 0.000 1.090 318 F CA 1.331 59.070 58.000 -0.435 0.000 1.293 318 F CB -0.109 38.476 39.000 -0.691 0.000 1.013 318 F HN 0.047 nan 8.300 nan 0.000 0.486 319 F N -0.924 118.910 119.950 -0.194 0.000 2.693 319 F HA 0.114 4.641 4.527 0.000 0.000 0.303 319 F C 1.026 176.731 175.800 -0.158 0.000 1.097 319 F CA -0.154 57.715 58.000 -0.218 0.000 1.330 319 F CB -1.121 37.708 39.000 -0.285 0.000 1.067 319 F HN -0.071 nan 8.300 nan 0.000 0.565 320 H N 1.618 120.638 119.070 -0.083 0.000 2.848 320 H HA 0.314 4.869 4.556 -0.001 0.000 0.341 320 H C -0.109 175.181 175.328 -0.064 0.000 1.060 320 H CA 0.191 56.204 56.048 -0.058 0.000 1.444 320 H CB 1.251 30.974 29.762 -0.064 0.000 1.446 320 H HN 0.084 nan 8.280 nan 0.000 0.583 321 V N 0.000 119.515 119.914 -0.666 0.000 2.409 321 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 321 V CA 0.000 62.044 62.300 -0.427 0.000 1.235 321 V CB 0.000 31.678 31.823 -0.242 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556