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 2aql_1_A DATA FIRST_RESID 155 DATA SEQUENCE EVKVKIPEEL KPWLVDDWDL ITRQKQLFYL PAKKNVDSIL EDYANYKXXX DATA SEQUENCE XXXXXXEYAV NEVVAGIKEY FNVMLGTQLL YKFERPQYAE ILADHPDAPM DATA SEQUENCE SQVYGAPHLL RLFVRIGAML AYTPLDEKSL ALLLNYLHDF LKYLAKNSAT DATA SEQUENCE LFSASDYEVA PPEYHRK 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 155 E HA 0.000 nan 4.350 nan 0.000 0.291 155 E C 0.000 176.609 176.600 0.014 0.000 1.382 155 E CA 0.000 56.414 56.400 0.024 0.000 0.976 155 E CB 0.000 29.720 29.700 0.033 0.000 0.812 156 V N 2.298 122.219 119.914 0.013 0.000 2.585 156 V HA 0.021 4.140 4.120 -0.000 0.000 0.296 156 V C 0.404 176.513 176.094 0.025 0.000 1.035 156 V CA 0.337 62.644 62.300 0.011 0.000 1.084 156 V CB 0.660 32.483 31.823 -0.000 0.000 0.953 156 V HN 0.510 nan 8.190 nan 0.000 0.483 157 K N 4.241 124.666 120.400 0.042 0.000 2.310 157 K HA 0.381 4.700 4.320 -0.000 0.000 0.290 157 K C -1.019 175.649 176.600 0.114 0.000 1.077 157 K CA -0.346 55.982 56.287 0.068 0.000 0.922 157 K CB 0.776 33.316 32.500 0.067 0.000 1.057 157 K HN 0.528 nan 8.250 nan 0.000 0.479 158 V N 6.070 126.053 119.914 0.114 0.000 2.294 158 V HA 0.153 4.273 4.120 -0.000 0.000 0.272 158 V C 0.024 176.284 176.094 0.276 0.000 1.027 158 V CA -0.792 61.599 62.300 0.152 0.000 0.823 158 V CB 0.922 32.797 31.823 0.087 0.000 1.030 158 V HN 0.681 nan 8.190 nan 0.000 0.457 159 K N 5.362 126.069 120.400 0.513 0.000 2.379 159 K HA 0.290 4.610 4.320 -0.000 0.000 0.284 159 K C -0.437 176.304 176.600 0.236 0.000 1.044 159 K CA -0.517 55.925 56.287 0.259 0.000 0.974 159 K CB 0.493 33.019 32.500 0.043 0.000 0.962 159 K HN 0.431 nan 8.250 nan 0.000 0.474 160 I N 6.908 127.556 120.570 0.129 0.000 2.395 160 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 160 I C -1.988 174.153 176.117 0.040 0.000 1.023 160 I CA -2.852 58.502 61.300 0.089 0.000 1.350 160 I CB 0.770 38.811 38.000 0.068 0.000 1.409 160 I HN 0.534 nan 8.210 nan 0.000 0.507 161 P HA 0.019 nan 4.420 nan 0.000 0.264 161 P C 0.821 178.115 177.300 -0.009 0.000 1.193 161 P CA -0.005 63.092 63.100 -0.005 0.000 0.763 161 P CB 0.634 32.323 31.700 -0.018 0.000 0.810 162 E N 2.767 122.961 120.200 -0.010 0.000 2.114 162 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 162 E C 1.579 178.175 176.600 -0.006 0.000 1.008 162 E CA 1.459 57.854 56.400 -0.008 0.000 0.810 162 E CB -0.195 29.499 29.700 -0.009 0.000 0.739 162 E HN 0.636 nan 8.360 nan 0.000 0.456 163 E N 0.340 120.535 120.200 -0.008 0.000 2.097 163 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 163 E C 2.057 178.656 176.600 -0.002 0.000 1.000 163 E CA 0.881 57.279 56.400 -0.004 0.000 0.804 163 E CB -0.032 29.661 29.700 -0.011 0.000 0.740 163 E HN 0.229 nan 8.360 nan 0.000 0.454 164 L N 0.001 121.210 121.223 -0.025 0.000 2.492 164 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 164 L C 2.250 179.121 176.870 0.000 0.000 1.132 164 L CA 0.282 55.094 54.840 -0.048 0.000 0.850 164 L CB -0.091 41.888 42.059 -0.133 0.000 0.966 164 L HN 0.028 nan 8.230 nan 0.000 0.454 165 K N 0.589 120.989 120.400 0.001 0.000 2.057 165 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 165 K C -0.389 176.209 176.600 -0.004 0.000 1.049 165 K CA 1.370 57.654 56.287 -0.004 0.000 0.931 165 K CB -0.906 31.587 32.500 -0.011 0.000 0.714 165 K HN 0.241 nan 8.250 nan 0.000 0.440 166 P HA -0.212 nan 4.420 nan 0.000 0.216 166 P C 0.852 178.170 177.300 0.029 0.000 1.153 166 P CA 0.900 64.014 63.100 0.023 0.000 0.848 166 P CB -0.133 31.596 31.700 0.049 0.000 0.787 167 W N 0.175 121.439 121.300 -0.060 0.000 2.363 167 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 167 W C 1.347 177.846 176.519 -0.035 0.000 1.212 167 W CA 0.661 57.970 57.345 -0.060 0.000 1.260 167 W CB -0.800 28.567 29.460 -0.155 0.000 1.131 167 W HN -0.132 nan 8.180 nan 0.000 0.530 168 L N 0.988 122.084 121.223 -0.211 0.000 2.042 168 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 168 L C 2.526 179.270 176.870 -0.210 0.000 1.076 168 L CA 1.599 56.317 54.840 -0.205 0.000 0.749 168 L CB -1.514 40.513 42.059 -0.052 0.000 0.893 168 L HN -0.162 nan 8.230 nan 0.000 0.432 169 V N -0.708 119.105 119.914 -0.168 0.000 2.379 169 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 169 V C 2.188 178.226 176.094 -0.094 0.000 1.044 169 V CA 1.622 63.873 62.300 -0.083 0.000 1.036 169 V CB -0.554 31.228 31.823 -0.069 0.000 0.664 169 V HN 0.366 nan 8.190 nan 0.000 0.453 170 D N 0.034 120.253 120.400 -0.301 0.000 2.123 170 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 170 D C 1.917 177.820 176.300 -0.661 0.000 0.992 170 D CA 1.705 55.447 54.000 -0.430 0.000 0.833 170 D CB -0.370 40.156 40.800 -0.457 0.000 0.954 170 D HN 0.512 nan 8.370 nan 0.000 0.455 171 D N -0.445 119.361 120.400 -0.990 0.000 2.092 171 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 171 D C 1.999 178.139 176.300 -0.267 0.000 0.994 171 D CA 1.139 54.721 54.000 -0.697 0.000 0.828 171 D CB -0.434 40.053 40.800 -0.522 0.000 0.963 171 D HN 0.312 nan 8.370 nan 0.000 0.450 172 W N 1.125 122.201 121.300 -0.373 0.000 2.342 172 W HA -0.182 4.478 4.660 -0.000 0.000 0.297 172 W C 1.880 178.144 176.519 -0.425 0.000 1.213 172 W CA 2.196 59.240 57.345 -0.502 0.000 1.251 172 W CB -0.640 28.578 29.460 -0.403 0.000 1.136 172 W HN 0.092 nan 8.180 nan 0.000 0.526 173 D N -0.280 119.915 120.400 -0.342 0.000 2.084 173 D HA -0.222 4.417 4.640 -0.000 0.000 0.196 173 D C 2.209 178.231 176.300 -0.463 0.000 0.985 173 D CA 1.919 55.614 54.000 -0.508 0.000 0.826 173 D CB -0.417 40.266 40.800 -0.196 0.000 0.978 173 D HN -0.022 nan 8.370 nan 0.000 0.456 174 L N 0.777 121.780 121.223 -0.366 0.000 2.021 174 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 174 L C 2.246 179.016 176.870 -0.167 0.000 1.074 174 L CA 1.366 56.037 54.840 -0.282 0.000 0.760 174 L CB -1.085 40.693 42.059 -0.468 0.000 0.889 174 L HN 0.340 nan 8.230 nan 0.000 0.433 175 I N -0.847 119.623 120.570 -0.168 0.000 2.188 175 I HA -0.175 3.995 4.170 -0.000 0.000 0.237 175 I C 2.502 178.471 176.117 -0.247 0.000 1.073 175 I CA 1.891 63.178 61.300 -0.022 0.000 1.359 175 I CB -1.775 36.300 38.000 0.126 0.000 1.083 175 I HN 0.351 nan 8.210 nan 0.000 0.412 176 T N -1.286 112.918 114.554 -0.583 0.000 3.023 176 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 176 T C 1.938 176.254 174.700 -0.640 0.000 1.093 176 T CA 0.582 62.287 62.100 -0.657 0.000 1.129 176 T CB 0.208 68.499 68.868 -0.963 0.000 0.899 176 T HN 0.159 nan 8.240 nan 0.000 0.491 177 R N 0.854 120.959 120.500 -0.658 0.000 2.064 177 R HA 0.266 4.606 4.340 -0.000 0.000 0.210 177 R C 2.554 178.659 176.300 -0.325 0.000 1.221 177 R CA 0.609 56.427 56.100 -0.470 0.000 1.055 177 R CB -0.421 29.598 30.300 -0.469 0.000 0.946 177 R HN 0.444 nan 8.270 nan 0.000 0.459 178 Q N 1.445 121.077 119.800 -0.280 0.000 2.488 178 Q HA 0.013 4.353 4.340 -0.000 0.000 0.211 178 Q C -0.377 175.536 176.000 -0.145 0.000 0.967 178 Q CA 0.181 55.883 55.803 -0.169 0.000 0.926 178 Q CB 0.269 28.933 28.738 -0.123 0.000 0.992 178 Q HN 0.033 nan 8.270 nan 0.000 0.506 179 K N 0.918 121.148 120.400 -0.282 0.000 3.148 179 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 179 K C -0.598 176.060 176.600 0.095 0.000 0.996 179 K CA 0.897 56.931 56.287 -0.423 0.000 0.737 179 K CB -1.961 30.240 32.500 -0.498 0.000 1.308 179 K HN 0.488 nan 8.250 nan 0.000 0.470 180 Q N -0.589 119.315 119.800 0.174 0.000 2.194 180 Q HA 0.651 4.991 4.340 -0.000 0.000 0.245 180 Q C -0.304 175.915 176.000 0.364 0.000 0.993 180 Q CA -1.132 54.828 55.803 0.262 0.000 0.930 180 Q CB 1.070 29.944 28.738 0.226 0.000 1.238 180 Q HN 0.052 nan 8.270 nan 0.000 0.486 181 L N 0.528 121.915 121.223 0.274 0.000 2.388 181 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 181 L C -1.093 175.872 176.870 0.158 0.000 0.998 181 L CA -0.573 54.387 54.840 0.201 0.000 0.817 181 L CB 1.536 43.546 42.059 -0.082 0.000 1.338 181 L HN 0.520 nan 8.230 nan 0.000 0.414 182 F N 2.515 122.433 119.950 -0.053 0.000 2.504 182 F HA 0.144 4.671 4.527 0.000 0.000 0.369 182 F C -0.018 175.709 175.800 -0.121 0.000 1.082 182 F CA -0.021 57.780 58.000 -0.332 0.000 1.216 182 F CB 0.298 39.189 39.000 -0.181 0.000 1.108 182 F HN 0.472 nan 8.300 nan 0.000 0.554 183 Y N 7.834 127.786 120.300 -0.581 0.000 2.770 183 Y HA -0.011 4.539 4.550 0.000 0.000 0.342 183 Y C 0.701 176.489 175.900 -0.187 0.000 1.221 183 Y CA 0.097 57.999 58.100 -0.331 0.000 1.560 183 Y CB 0.300 38.544 38.460 -0.360 0.000 1.213 183 Y HN 0.737 nan 8.280 nan 0.000 0.525 184 L N 7.387 128.292 121.223 -0.530 0.000 2.005 184 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 184 L C -1.196 175.481 176.870 -0.321 0.000 1.072 184 L CA 0.401 55.025 54.840 -0.361 0.000 0.744 184 L CB -1.101 40.743 42.059 -0.358 0.000 0.895 184 L HN 0.531 nan 8.230 nan 0.000 0.433 185 P HA 0.018 nan 4.420 nan 0.000 0.267 185 P C -0.788 176.523 177.300 0.019 0.000 1.328 185 P CA 0.200 63.210 63.100 -0.151 0.000 0.990 185 P CB 0.481 32.122 31.700 -0.098 0.000 1.168 186 A N 4.421 127.287 122.820 0.076 0.000 2.492 186 A HA 0.018 4.338 4.320 -0.000 0.000 0.254 186 A C 1.433 179.118 177.584 0.169 0.000 1.091 186 A CA 0.090 52.263 52.037 0.226 0.000 0.768 186 A CB 0.091 19.269 19.000 0.297 0.000 1.028 186 A HN 0.450 nan 8.150 nan 0.000 0.498 187 K N 0.746 121.244 120.400 0.164 0.000 2.103 187 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 187 K C 0.441 177.083 176.600 0.071 0.000 1.048 187 K CA 1.604 57.943 56.287 0.087 0.000 0.930 187 K CB -0.036 32.482 32.500 0.030 0.000 0.716 187 K HN 0.487 nan 8.250 nan 0.000 0.444 188 K N 2.010 122.467 120.400 0.095 0.000 2.575 188 K HA 0.077 4.397 4.320 -0.000 0.000 0.236 188 K C -1.256 175.390 176.600 0.077 0.000 0.976 188 K CA -0.642 55.684 56.287 0.064 0.000 0.985 188 K CB 0.370 32.891 32.500 0.034 0.000 1.198 188 K HN 0.074 nan 8.250 nan 0.000 0.464 189 N N 1.485 120.220 118.700 0.057 0.000 2.408 189 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 189 N C 0.796 176.306 175.510 -0.001 0.000 1.242 189 N CA -0.529 52.545 53.050 0.040 0.000 0.959 189 N CB 0.259 38.770 38.487 0.040 0.000 1.201 189 N HN 0.052 nan 8.380 nan 0.000 0.511 190 V N 0.115 119.986 119.914 -0.073 0.000 2.332 190 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 190 V C 1.468 177.530 176.094 -0.053 0.000 1.055 190 V CA 2.108 64.316 62.300 -0.153 0.000 1.038 190 V CB -0.749 30.776 31.823 -0.497 0.000 0.651 190 V HN 0.641 nan 8.190 nan 0.000 0.450 191 D N -0.325 120.060 120.400 -0.026 0.000 2.104 191 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 191 D C 2.416 178.738 176.300 0.037 0.000 0.994 191 D CA 1.837 55.843 54.000 0.010 0.000 0.830 191 D CB -0.363 40.448 40.800 0.019 0.000 0.959 191 D HN 0.440 nan 8.370 nan 0.000 0.452 192 S N 0.056 115.779 115.700 0.039 0.000 2.353 192 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 192 S C 2.202 176.854 174.600 0.088 0.000 1.035 192 S CA 0.830 59.062 58.200 0.053 0.000 1.025 192 S CB -0.328 62.898 63.200 0.043 0.000 0.902 192 S HN 0.182 nan 8.310 nan 0.000 0.440 193 I N 1.282 121.912 120.570 0.101 0.000 2.163 193 I HA -0.196 3.973 4.170 -0.000 0.000 0.243 193 I C 2.310 178.585 176.117 0.264 0.000 1.085 193 I CA 1.235 62.645 61.300 0.184 0.000 1.347 193 I CB -0.457 37.650 38.000 0.179 0.000 1.044 193 I HN 0.311 nan 8.210 nan 0.000 0.408 194 L N 0.393 121.744 121.223 0.214 0.000 2.079 194 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 194 L C 2.616 179.601 176.870 0.193 0.000 1.081 194 L CA 1.548 56.516 54.840 0.213 0.000 0.752 194 L CB -0.577 41.521 42.059 0.065 0.000 0.896 194 L HN 0.367 nan 8.230 nan 0.000 0.433 195 E N 0.166 120.443 120.200 0.128 0.000 2.072 195 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 195 E C 1.619 178.275 176.600 0.093 0.000 0.982 195 E CA 1.297 57.752 56.400 0.091 0.000 0.803 195 E CB 0.149 29.887 29.700 0.064 0.000 0.755 195 E HN 0.402 nan 8.360 nan 0.000 0.453 196 D N -0.074 120.400 120.400 0.123 0.000 2.104 196 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 196 D C 1.651 177.974 176.300 0.038 0.000 0.994 196 D CA 1.105 55.183 54.000 0.130 0.000 0.830 196 D CB -0.578 40.357 40.800 0.224 0.000 0.959 196 D HN 0.297 nan 8.370 nan 0.000 0.452 197 Y N 1.682 121.842 120.300 -0.234 0.000 2.097 197 Y HA -0.246 4.303 4.550 -0.000 0.000 0.282 197 Y C 2.285 178.117 175.900 -0.113 0.000 1.152 197 Y CA 1.980 59.743 58.100 -0.562 0.000 1.136 197 Y CB -0.673 37.598 38.460 -0.316 0.000 0.975 197 Y HN -0.041 nan 8.280 nan 0.000 0.498 198 A N 0.888 123.672 122.820 -0.060 0.000 1.892 198 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 198 A C 2.101 179.606 177.584 -0.130 0.000 1.188 198 A CA 2.159 54.122 52.037 -0.123 0.000 0.631 198 A CB -1.016 17.988 19.000 0.006 0.000 0.822 198 A HN 0.666 nan 8.150 nan 0.000 0.447 199 N N -1.928 116.745 118.700 -0.044 0.000 2.364 199 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 199 N C 1.420 176.927 175.510 -0.005 0.000 1.022 199 N CA 1.661 54.704 53.050 -0.012 0.000 0.883 199 N CB -0.415 38.092 38.487 0.033 0.000 0.965 199 N HN 0.769 nan 8.380 nan 0.000 0.438 200 Y N 1.066 121.252 120.300 -0.189 0.000 2.397 200 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 200 Y C 0.339 176.095 175.900 -0.239 0.000 1.115 200 Y CA 0.434 58.430 58.100 -0.174 0.000 1.208 200 Y CB 0.376 38.742 38.460 -0.157 0.000 1.046 200 Y HN -0.252 nan 8.280 nan 0.000 0.552 212 Y N 1.621 121.891 120.300 -0.050 0.000 2.145 212 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 212 Y C 1.752 177.596 175.900 -0.093 0.000 1.145 212 Y CA 2.739 60.808 58.100 -0.051 0.000 1.148 212 Y CB -0.219 38.224 38.460 -0.028 0.000 0.981 212 Y HN 0.603 nan 8.280 nan 0.000 0.507 213 A N -0.441 122.291 122.820 -0.146 0.000 1.877 213 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 213 A C 2.343 179.614 177.584 -0.522 0.000 1.186 213 A CA 2.113 53.917 52.037 -0.388 0.000 0.620 213 A CB -1.370 17.402 19.000 -0.379 0.000 0.822 213 A HN 0.339 nan 8.150 nan 0.000 0.443 214 V N 1.341 121.008 119.914 -0.412 0.000 2.287 214 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 214 V C 2.247 178.242 176.094 -0.165 0.000 1.053 214 V CA 2.202 64.342 62.300 -0.266 0.000 1.027 214 V CB -1.002 30.734 31.823 -0.145 0.000 0.646 214 V HN 0.584 nan 8.190 nan 0.000 0.447 215 N N -0.243 118.356 118.700 -0.168 0.000 2.244 215 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 215 N C 1.825 177.228 175.510 -0.179 0.000 1.016 215 N CA 1.052 54.022 53.050 -0.133 0.000 0.866 215 N CB -0.196 38.229 38.487 -0.103 0.000 0.980 215 N HN 0.505 nan 8.380 nan 0.000 0.430 216 E N 0.772 120.794 120.200 -0.297 0.000 2.107 216 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 216 E C 2.211 178.702 176.600 -0.181 0.000 0.982 216 E CA 0.350 56.580 56.400 -0.284 0.000 0.809 216 E CB -0.188 29.258 29.700 -0.423 0.000 0.756 216 E HN 0.112 nan 8.360 nan 0.000 0.459 217 V N 0.895 120.692 119.914 -0.195 0.000 2.307 217 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 217 V C 2.563 178.588 176.094 -0.115 0.000 1.045 217 V CA 1.198 63.418 62.300 -0.135 0.000 1.024 217 V CB -0.526 31.220 31.823 -0.128 0.000 0.651 217 V HN 0.045 nan 8.190 nan 0.000 0.449 218 V N 0.426 120.290 119.914 -0.084 0.000 2.261 218 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 218 V C 2.748 178.797 176.094 -0.075 0.000 1.047 218 V CA 2.160 64.411 62.300 -0.082 0.000 1.015 218 V CB -1.183 30.647 31.823 0.012 0.000 0.642 218 V HN 0.555 nan 8.190 nan 0.000 0.446 219 A N 0.417 123.204 122.820 -0.056 0.000 1.908 219 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 219 A C 2.408 179.988 177.584 -0.006 0.000 1.181 219 A CA 2.062 54.079 52.037 -0.033 0.000 0.627 219 A CB -1.245 17.730 19.000 -0.041 0.000 0.818 219 A HN 0.548 nan 8.150 nan 0.000 0.445 220 G N -0.101 108.697 108.800 -0.004 0.000 2.418 220 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 220 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 220 G C 1.531 176.518 174.900 0.145 0.000 1.158 220 G CA 1.049 46.205 45.100 0.093 0.000 0.771 220 G HN 0.474 nan 8.290 nan 0.000 0.545 221 I N 0.411 120.970 120.570 -0.020 0.000 2.208 221 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 221 I C 2.715 178.856 176.117 0.040 0.000 1.097 221 I CA 1.591 62.848 61.300 -0.072 0.000 1.363 221 I CB -0.183 37.659 38.000 -0.263 0.000 1.051 221 I HN 0.179 nan 8.210 nan 0.000 0.413 222 K N 0.890 121.302 120.400 0.021 0.000 2.057 222 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 222 K C 2.067 178.733 176.600 0.110 0.000 1.049 222 K CA 1.583 57.909 56.287 0.065 0.000 0.931 222 K CB 0.028 32.541 32.500 0.022 0.000 0.714 222 K HN 0.032 nan 8.250 nan 0.000 0.440 223 E N -0.235 120.003 120.200 0.063 0.000 2.051 223 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 223 E C 1.687 178.231 176.600 -0.094 0.000 0.991 223 E CA 1.572 57.956 56.400 -0.028 0.000 0.799 223 E CB -0.265 29.384 29.700 -0.085 0.000 0.748 223 E HN 0.390 nan 8.360 nan 0.000 0.449 224 Y N -0.976 119.302 120.300 -0.036 0.000 2.224 224 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 224 Y C 2.058 177.925 175.900 -0.055 0.000 1.146 224 Y CA 1.404 59.462 58.100 -0.070 0.000 1.182 224 Y CB -0.471 37.920 38.460 -0.116 0.000 0.983 224 Y HN 0.132 nan 8.280 nan 0.000 0.524 225 F N 1.209 121.164 119.950 0.008 0.000 2.075 225 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 225 F C 2.063 177.828 175.800 -0.058 0.000 1.113 225 F CA 1.713 59.694 58.000 -0.031 0.000 1.218 225 F CB -0.484 38.512 39.000 -0.006 0.000 0.984 225 F HN -0.020 nan 8.300 nan 0.000 0.472 226 N N 0.159 118.923 118.700 0.107 0.000 2.289 226 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 226 N C 1.905 177.340 175.510 -0.125 0.000 1.016 226 N CA 1.422 54.474 53.050 0.003 0.000 0.872 226 N CB -0.380 38.152 38.487 0.074 0.000 0.973 226 N HN 0.265 nan 8.380 nan 0.000 0.433 227 V N 0.686 120.507 119.914 -0.155 0.000 2.725 227 V HA 0.054 4.174 4.120 -0.000 0.000 0.247 227 V C 2.021 177.989 176.094 -0.211 0.000 1.058 227 V CA 0.911 63.101 62.300 -0.183 0.000 1.080 227 V CB -0.096 31.586 31.823 -0.236 0.000 0.713 227 V HN 0.227 nan 8.190 nan 0.000 0.465 228 M N -0.996 118.454 119.600 -0.250 0.000 2.486 228 M HA 0.176 4.656 4.480 -0.000 0.000 0.264 228 M C 0.760 176.821 176.300 -0.399 0.000 1.125 228 M CA 0.298 55.437 55.300 -0.269 0.000 1.144 228 M CB 0.222 32.706 32.600 -0.194 0.000 1.353 228 M HN 0.157 nan 8.290 nan 0.000 0.466 229 L N 1.221 122.073 121.223 -0.618 0.000 2.483 229 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 229 L C 1.044 177.531 176.870 -0.639 0.000 1.213 229 L CA 1.846 56.220 54.840 -0.777 0.000 0.843 229 L CB 0.259 41.612 42.059 -1.177 0.000 1.107 229 L HN 0.653 nan 8.230 nan 0.000 0.487 230 G N 3.205 111.535 108.800 -0.784 0.000 2.420 230 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 230 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 230 G C 0.919 175.469 174.900 -0.583 0.000 1.117 230 G CA 0.721 45.190 45.100 -1.052 0.000 0.657 230 G HN 0.791 nan 8.290 nan 0.000 0.512 231 T N -1.017 113.314 114.554 -0.371 0.000 2.955 231 T HA 0.305 4.655 4.350 -0.000 0.000 0.251 231 T C 1.851 176.429 174.700 -0.203 0.000 1.002 231 T CA 1.750 63.711 62.100 -0.232 0.000 0.970 231 T CB 0.036 68.805 68.868 -0.166 0.000 1.091 231 T HN 0.277 nan 8.240 nan 0.000 0.495 232 Q N 0.076 119.733 119.800 -0.237 0.000 2.404 232 Q HA 0.384 4.724 4.340 -0.000 0.000 0.262 232 Q C 1.752 177.623 176.000 -0.216 0.000 0.846 232 Q CA 0.289 55.976 55.803 -0.193 0.000 0.978 232 Q CB 0.507 29.146 28.738 -0.165 0.000 1.156 232 Q HN 0.436 nan 8.270 nan 0.000 0.548 233 L N 0.850 121.909 121.223 -0.274 0.000 2.592 233 L HA 0.296 4.636 4.340 -0.000 0.000 0.227 233 L C 0.429 177.149 176.870 -0.249 0.000 1.127 233 L CA 0.180 54.871 54.840 -0.247 0.000 0.884 233 L CB 0.095 42.015 42.059 -0.231 0.000 1.065 233 L HN -0.067 nan 8.230 nan 0.000 0.457 234 L N -0.745 120.316 121.223 -0.269 0.000 2.317 234 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 234 L C -0.561 176.210 176.870 -0.164 0.000 1.024 234 L CA -0.778 53.958 54.840 -0.172 0.000 0.810 234 L CB 1.232 43.196 42.059 -0.158 0.000 1.240 234 L HN -0.097 nan 8.230 nan 0.000 0.427 235 Y N 1.349 121.731 120.300 0.136 0.000 2.301 235 Y HA 0.032 4.582 4.550 -0.000 0.000 0.328 235 Y C 1.425 177.413 175.900 0.146 0.000 1.242 235 Y CA -0.103 58.086 58.100 0.149 0.000 1.323 235 Y CB 0.885 39.453 38.460 0.180 0.000 1.266 235 Y HN 0.577 nan 8.280 nan 0.000 0.527 236 K N 1.853 122.431 120.400 0.297 0.000 2.052 236 K HA -0.299 4.021 4.320 -0.000 0.000 0.215 236 K C 1.847 178.603 176.600 0.260 0.000 1.053 236 K CA 2.106 58.523 56.287 0.217 0.000 0.934 236 K CB -0.421 32.191 32.500 0.186 0.000 0.717 236 K HN 0.795 nan 8.250 nan 0.000 0.450 237 F N 1.539 121.581 119.950 0.153 0.000 2.373 237 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 237 F C 1.334 177.308 175.800 0.290 0.000 1.080 237 F CA 1.443 59.543 58.000 0.167 0.000 1.417 237 F CB 0.222 39.290 39.000 0.112 0.000 1.070 237 F HN 0.220 nan 8.300 nan 0.000 0.546 238 E N -0.678 119.658 120.200 0.226 0.000 2.479 238 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 238 E C 1.897 178.615 176.600 0.197 0.000 1.049 238 E CA -0.156 56.365 56.400 0.200 0.000 0.870 238 E CB 0.127 30.012 29.700 0.309 0.000 0.944 238 E HN 0.405 nan 8.360 nan 0.000 0.492 239 R N 1.105 121.690 120.500 0.142 0.000 2.081 239 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 239 R C -0.544 175.844 176.300 0.146 0.000 1.131 239 R CA 1.391 57.579 56.100 0.147 0.000 0.960 239 R CB -0.885 29.470 30.300 0.091 0.000 0.856 239 R HN 0.194 nan 8.270 nan 0.000 0.436 240 P HA -0.197 nan 4.420 nan 0.000 0.217 240 P C 1.027 178.377 177.300 0.084 0.000 1.151 240 P CA 1.261 64.328 63.100 -0.055 0.000 0.828 240 P CB -0.013 31.465 31.700 -0.370 0.000 0.788 241 Q N -0.673 119.284 119.800 0.261 0.000 2.096 241 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 241 Q C 2.337 178.440 176.000 0.171 0.000 0.982 241 Q CA 1.460 57.406 55.803 0.238 0.000 0.850 241 Q CB -0.662 28.174 28.738 0.165 0.000 0.901 241 Q HN 0.157 nan 8.270 nan 0.000 0.422 242 Y N 0.323 120.686 120.300 0.105 0.000 2.200 242 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 242 Y C 2.072 177.998 175.900 0.042 0.000 1.137 242 Y CA 1.603 59.770 58.100 0.112 0.000 1.163 242 Y CB -0.680 37.831 38.460 0.084 0.000 0.988 242 Y HN 0.210 nan 8.280 nan 0.000 0.518 243 A N 0.404 123.151 122.820 -0.121 0.000 1.908 243 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 243 A C 2.286 179.731 177.584 -0.232 0.000 1.181 243 A CA 1.983 53.869 52.037 -0.251 0.000 0.627 243 A CB -0.996 17.958 19.000 -0.077 0.000 0.818 243 A HN 0.670 nan 8.150 nan 0.000 0.445 244 E N -0.784 119.336 120.200 -0.133 0.000 2.077 244 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 244 E C 1.825 178.303 176.600 -0.203 0.000 0.989 244 E CA 1.278 57.599 56.400 -0.132 0.000 0.800 244 E CB -0.193 29.468 29.700 -0.066 0.000 0.746 244 E HN 0.487 nan 8.360 nan 0.000 0.452 245 I N 1.066 121.524 120.570 -0.188 0.000 2.264 245 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 245 I C 2.230 178.184 176.117 -0.272 0.000 1.111 245 I CA 0.997 62.170 61.300 -0.212 0.000 1.382 245 I CB -0.120 37.855 38.000 -0.041 0.000 1.060 245 I HN 0.230 nan 8.210 nan 0.000 0.418 246 L N -0.555 120.475 121.223 -0.321 0.000 2.093 246 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 246 L C 2.514 179.253 176.870 -0.219 0.000 1.085 246 L CA 1.417 56.077 54.840 -0.301 0.000 0.755 246 L CB -0.463 41.307 42.059 -0.482 0.000 0.904 246 L HN 0.304 nan 8.230 nan 0.000 0.435 247 A N -0.332 122.355 122.820 -0.221 0.000 1.898 247 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 247 A C 1.820 179.298 177.584 -0.176 0.000 1.181 247 A CA 1.863 53.801 52.037 -0.165 0.000 0.620 247 A CB -0.447 18.468 19.000 -0.142 0.000 0.819 247 A HN 0.404 nan 8.150 nan 0.000 0.442 248 D N -0.322 119.905 120.400 -0.289 0.000 2.077 248 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 248 D C 0.221 176.352 176.300 -0.282 0.000 0.986 248 D CA 1.090 54.864 54.000 -0.378 0.000 0.829 248 D CB -0.368 40.010 40.800 -0.704 0.000 0.983 248 D HN 0.576 nan 8.370 nan 0.000 0.453 249 H N 0.313 119.357 119.070 -0.043 0.000 2.410 249 H HA 0.210 4.766 4.556 -0.000 0.000 0.232 249 H C -1.654 173.658 175.328 -0.027 0.000 1.535 249 H CA -1.667 54.364 56.048 -0.028 0.000 1.310 249 H CB 0.590 30.341 29.762 -0.017 0.000 1.518 249 H HN 0.175 nan 8.280 nan 0.000 0.545 250 P HA -0.062 nan 4.420 nan 0.000 0.234 250 P C 0.329 177.647 177.300 0.030 0.000 1.167 250 P CA 0.720 63.826 63.100 0.011 0.000 0.763 250 P CB 0.642 32.334 31.700 -0.013 0.000 0.835 251 D N -0.378 120.053 120.400 0.052 0.000 2.389 251 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 251 D C 0.868 177.196 176.300 0.047 0.000 1.055 251 D CA 0.105 54.128 54.000 0.039 0.000 0.856 251 D CB 0.411 41.229 40.800 0.030 0.000 0.957 251 D HN 0.119 nan 8.370 nan 0.000 0.509 252 A N 2.259 125.122 122.820 0.072 0.000 2.328 252 A HA 0.493 4.813 4.320 -0.000 0.000 0.284 252 A C -2.314 175.326 177.584 0.094 0.000 1.160 252 A CA -1.039 51.040 52.037 0.070 0.000 0.818 252 A CB 0.380 19.419 19.000 0.065 0.000 1.087 252 A HN -0.137 nan 8.150 nan 0.000 0.504 253 P HA 0.126 nan 4.420 nan 0.000 0.272 253 P C 0.943 178.354 177.300 0.185 0.000 1.230 253 P CA -0.457 62.712 63.100 0.114 0.000 0.788 253 P CB 0.365 32.123 31.700 0.097 0.000 0.949 254 M N 0.734 120.476 119.600 0.237 0.000 2.296 254 M HA -0.091 4.388 4.480 -0.000 0.000 0.265 254 M C 1.654 178.278 176.300 0.541 0.000 1.064 254 M CA 1.595 57.127 55.300 0.388 0.000 1.109 254 M CB -1.811 30.919 32.600 0.218 0.000 1.396 254 M HN 0.412 nan 8.290 nan 0.000 0.430 255 S N -0.713 115.238 115.700 0.419 0.000 2.507 255 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 255 S C 1.741 176.403 174.600 0.104 0.000 0.988 255 S CA 0.835 59.146 58.200 0.185 0.000 0.944 255 S CB -0.392 62.869 63.200 0.101 0.000 0.762 255 S HN 0.655 nan 8.310 nan 0.000 0.526 256 Q N 0.149 120.036 119.800 0.145 0.000 2.396 256 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 256 Q C 1.348 177.399 176.000 0.085 0.000 0.906 256 Q CA 0.389 56.243 55.803 0.085 0.000 0.927 256 Q CB 0.275 29.050 28.738 0.062 0.000 1.069 256 Q HN 0.520 nan 8.270 nan 0.000 0.523 257 V N -0.357 119.652 119.914 0.158 0.000 2.690 257 V HA 0.068 4.188 4.120 -0.000 0.000 0.240 257 V C 0.423 176.510 176.094 -0.011 0.000 1.078 257 V CA 0.494 62.843 62.300 0.081 0.000 1.102 257 V CB -0.137 31.766 31.823 0.134 0.000 0.800 257 V HN 0.156 nan 8.190 nan 0.000 0.479 258 Y N 0.467 120.839 120.300 0.120 0.000 2.295 258 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 258 Y C 0.976 176.873 175.900 -0.004 0.000 1.311 258 Y CA 0.509 58.650 58.100 0.069 0.000 1.430 258 Y CB 0.430 39.001 38.460 0.186 0.000 1.339 258 Y HN 0.153 nan 8.280 nan 0.000 0.552 259 G N -0.508 108.316 108.800 0.039 0.000 3.212 259 G HA2 0.468 4.428 3.960 -0.000 0.000 0.188 259 G HA3 0.468 4.428 3.960 -0.000 0.000 0.188 259 G C 0.623 175.496 174.900 -0.044 0.000 1.254 259 G CA -0.287 44.789 45.100 -0.040 0.000 0.957 259 G HN 0.744 nan 8.290 nan 0.000 0.596 260 A N 0.262 123.047 122.820 -0.059 0.000 1.865 260 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 260 A C 0.464 178.235 177.584 0.310 0.000 1.191 260 A CA 2.529 54.563 52.037 -0.004 0.000 0.623 260 A CB -1.407 17.351 19.000 -0.402 0.000 0.826 260 A HN 0.408 nan 8.150 nan 0.000 0.444 261 P HA -0.188 nan 4.420 nan 0.000 0.215 261 P C 1.135 178.619 177.300 0.308 0.000 1.157 261 P CA 1.598 65.029 63.100 0.551 0.000 0.874 261 P CB -0.280 31.744 31.700 0.540 0.000 0.790 262 H N -1.309 117.921 119.070 0.268 0.000 2.389 262 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 262 H C 2.115 177.749 175.328 0.509 0.000 1.081 262 H CA 0.802 57.063 56.048 0.356 0.000 1.345 262 H CB -0.784 29.212 29.762 0.391 0.000 1.393 262 H HN 0.110 nan 8.280 nan 0.000 0.520 263 L N 0.921 122.449 121.223 0.509 0.000 2.042 263 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 263 L C 2.525 179.753 176.870 0.597 0.000 1.076 263 L CA 0.996 56.090 54.840 0.424 0.000 0.749 263 L CB -0.369 41.831 42.059 0.235 0.000 0.893 263 L HN 0.268 nan 8.230 nan 0.000 0.432 264 L N -0.250 121.302 121.223 0.550 0.000 2.046 264 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 264 L C 2.801 179.929 176.870 0.429 0.000 1.077 264 L CA 1.460 56.598 54.840 0.496 0.000 0.747 264 L CB -0.361 41.908 42.059 0.351 0.000 0.896 264 L HN 0.342 nan 8.230 nan 0.000 0.432 265 R N -0.504 120.193 120.500 0.327 0.000 2.105 265 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 265 R C 2.081 178.484 176.300 0.172 0.000 1.135 265 R CA 1.417 57.636 56.100 0.200 0.000 0.967 265 R CB -0.577 29.787 30.300 0.107 0.000 0.861 265 R HN 0.263 nan 8.270 nan 0.000 0.442 266 L N 0.428 121.783 121.223 0.219 0.000 2.081 266 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 266 L C 1.617 178.412 176.870 -0.124 0.000 1.080 266 L CA 1.758 56.619 54.840 0.036 0.000 0.754 266 L CB -0.383 41.713 42.059 0.061 0.000 0.893 266 L HN 0.016 nan 8.230 nan 0.000 0.433 267 F N -1.061 118.951 119.950 0.103 0.000 2.502 267 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 267 F C 2.176 178.000 175.800 0.040 0.000 1.111 267 F CA 1.123 59.162 58.000 0.064 0.000 1.445 267 F CB -0.673 38.383 39.000 0.095 0.000 1.081 267 F HN 0.142 nan 8.300 nan 0.000 0.558 268 V N -2.888 117.118 119.914 0.154 0.000 3.608 268 V HA 0.183 4.303 4.120 -0.000 0.000 0.269 268 V C 1.824 177.937 176.094 0.032 0.000 1.245 268 V CA 0.732 63.087 62.300 0.092 0.000 1.138 268 V CB -0.076 31.796 31.823 0.081 0.000 0.841 268 V HN 0.154 nan 8.190 nan 0.000 0.451 269 R N -0.506 119.993 120.500 -0.003 0.000 2.369 269 R HA 0.407 4.747 4.340 -0.000 0.000 0.210 269 R C 1.839 178.106 176.300 -0.054 0.000 0.881 269 R CA 0.738 56.819 56.100 -0.031 0.000 1.031 269 R CB -0.142 30.127 30.300 -0.052 0.000 1.184 269 R HN 0.532 nan 8.270 nan 0.000 0.581 270 I N 1.469 121.974 120.570 -0.108 0.000 2.335 270 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 270 I C 1.971 178.017 176.117 -0.118 0.000 1.129 270 I CA 1.493 62.691 61.300 -0.169 0.000 1.402 270 I CB -0.524 37.261 38.000 -0.358 0.000 1.069 270 I HN 0.178 nan 8.210 nan 0.000 0.424 271 G N -0.016 108.745 108.800 -0.064 0.000 2.442 271 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 271 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 271 G C 1.761 176.667 174.900 0.011 0.000 1.141 271 G CA 0.786 45.870 45.100 -0.027 0.000 0.763 271 G HN 0.601 nan 8.290 nan 0.000 0.554 272 A N 0.137 122.973 122.820 0.026 0.000 1.933 272 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 272 A C 2.339 180.007 177.584 0.141 0.000 1.175 272 A CA 2.086 54.170 52.037 0.078 0.000 0.628 272 A CB -0.320 18.710 19.000 0.050 0.000 0.814 272 A HN 0.399 nan 8.150 nan 0.000 0.444 273 M N -0.336 119.312 119.600 0.081 0.000 2.132 273 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 273 M C 1.772 178.170 176.300 0.164 0.000 1.065 273 M CA 1.336 56.708 55.300 0.119 0.000 1.122 273 M CB -0.358 32.324 32.600 0.135 0.000 1.365 273 M HN 0.389 nan 8.290 nan 0.000 0.411 274 L N -0.507 120.747 121.223 0.051 0.000 2.191 274 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 274 L C 2.507 179.420 176.870 0.071 0.000 1.103 274 L CA 0.886 55.739 54.840 0.020 0.000 0.769 274 L CB -1.369 40.656 42.059 -0.056 0.000 0.908 274 L HN 0.383 nan 8.230 nan 0.000 0.438 275 A N -0.542 122.340 122.820 0.104 0.000 2.084 275 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 275 A C 0.434 177.929 177.584 -0.148 0.000 1.161 275 A CA 1.295 53.325 52.037 -0.011 0.000 0.653 275 A CB -0.620 18.383 19.000 0.005 0.000 0.802 275 A HN 0.424 nan 8.150 nan 0.000 0.457 276 Y N -0.106 120.199 120.300 0.009 0.000 2.712 276 Y HA 0.547 5.096 4.550 -0.000 0.000 0.328 276 Y C 0.048 175.964 175.900 0.026 0.000 0.995 276 Y CA -0.498 57.612 58.100 0.016 0.000 1.283 276 Y CB 1.018 39.489 38.460 0.018 0.000 1.092 276 Y HN -0.019 nan 8.280 nan 0.000 0.519 277 T N 3.047 117.666 114.554 0.108 0.000 2.957 277 T HA 0.237 4.587 4.350 -0.000 0.000 0.336 277 T C -2.092 172.637 174.700 0.048 0.000 1.462 277 T CA -0.958 61.192 62.100 0.084 0.000 1.073 277 T CB 2.126 71.033 68.868 0.066 0.000 1.319 277 T HN 0.296 nan 8.240 nan 0.000 0.485 278 P HA 0.254 nan 4.420 nan 0.000 0.255 278 P C -0.057 177.262 177.300 0.031 0.000 1.248 278 P CA -0.055 63.066 63.100 0.035 0.000 0.807 278 P CB 0.205 31.928 31.700 0.039 0.000 1.150 279 L N 2.213 123.456 121.223 0.034 0.000 2.513 279 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 279 L C 1.089 177.974 176.870 0.026 0.000 1.187 279 L CA -0.339 54.521 54.840 0.033 0.000 0.895 279 L CB -0.139 41.941 42.059 0.034 0.000 1.147 279 L HN 0.065 nan 8.230 nan 0.000 0.483 280 D N 1.726 122.143 120.400 0.028 0.000 2.346 280 D HA -0.083 4.557 4.640 -0.000 0.000 0.249 280 D C 0.904 177.218 176.300 0.023 0.000 1.308 280 D CA -0.331 53.682 54.000 0.022 0.000 0.987 280 D CB 0.550 41.364 40.800 0.023 0.000 1.114 280 D HN 0.586 nan 8.370 nan 0.000 0.529 281 E N -0.252 119.959 120.200 0.019 0.000 2.021 281 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 281 E C 1.833 178.450 176.600 0.028 0.000 1.015 281 E CA 1.558 57.970 56.400 0.020 0.000 0.824 281 E CB 0.030 29.740 29.700 0.016 0.000 0.762 281 E HN 0.405 nan 8.360 nan 0.000 0.454 282 K N 0.056 120.475 120.400 0.031 0.000 2.044 282 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 282 K C 2.456 179.088 176.600 0.052 0.000 1.049 282 K CA 1.735 58.045 56.287 0.040 0.000 0.927 282 K CB -0.269 32.255 32.500 0.039 0.000 0.713 282 K HN 0.203 nan 8.250 nan 0.000 0.443 283 S N 1.264 116.996 115.700 0.054 0.000 2.402 283 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 283 S C 1.987 176.625 174.600 0.063 0.000 1.021 283 S CA 0.840 59.080 58.200 0.066 0.000 0.974 283 S CB -0.318 62.918 63.200 0.061 0.000 0.800 283 S HN 0.178 nan 8.310 nan 0.000 0.484 284 L N 2.295 123.546 121.223 0.046 0.000 2.027 284 L HA 0.251 4.591 4.340 -0.000 0.000 0.206 284 L C 2.729 179.628 176.870 0.047 0.000 1.074 284 L CA 1.668 56.531 54.840 0.037 0.000 0.745 284 L CB -1.484 40.589 42.059 0.024 0.000 0.898 284 L HN 0.329 nan 8.230 nan 0.000 0.433 285 A N -0.512 122.337 122.820 0.049 0.000 1.917 285 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 285 A C 2.281 179.905 177.584 0.065 0.000 1.182 285 A CA 2.148 54.216 52.037 0.053 0.000 0.633 285 A CB -1.114 17.912 19.000 0.043 0.000 0.819 285 A HN 0.503 nan 8.150 nan 0.000 0.448 286 L N -0.831 120.441 121.223 0.082 0.000 2.046 286 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 286 L C 2.265 179.251 176.870 0.194 0.000 1.077 286 L CA 2.093 57.008 54.840 0.125 0.000 0.747 286 L CB -0.569 41.591 42.059 0.169 0.000 0.896 286 L HN 0.382 nan 8.230 nan 0.000 0.432 287 L N -0.661 120.653 121.223 0.152 0.000 1.989 287 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 287 L C 2.301 179.240 176.870 0.115 0.000 1.071 287 L CA 1.951 56.876 54.840 0.142 0.000 0.749 287 L CB -0.763 41.326 42.059 0.050 0.000 0.890 287 L HN 0.304 nan 8.230 nan 0.000 0.431 288 L N -0.286 120.973 121.223 0.060 0.000 2.079 288 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 288 L C 2.358 179.268 176.870 0.066 0.000 1.081 288 L CA 1.241 56.088 54.840 0.012 0.000 0.752 288 L CB -0.958 41.132 42.059 0.053 0.000 0.896 288 L HN 0.401 nan 8.230 nan 0.000 0.433 289 N N -0.431 118.323 118.700 0.090 0.000 2.166 289 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 289 N C 1.828 177.336 175.510 -0.003 0.000 1.019 289 N CA 1.460 54.537 53.050 0.045 0.000 0.856 289 N CB -0.306 38.129 38.487 -0.086 0.000 0.993 289 N HN 0.395 nan 8.380 nan 0.000 0.426 290 Y N 1.050 121.422 120.300 0.120 0.000 2.314 290 Y HA 0.072 4.621 4.550 -0.000 0.000 0.293 290 Y C 2.307 178.293 175.900 0.144 0.000 1.129 290 Y CA 0.410 58.599 58.100 0.148 0.000 1.201 290 Y CB -0.060 38.473 38.460 0.122 0.000 0.999 290 Y HN -0.022 nan 8.280 nan 0.000 0.541 291 L N -1.020 120.328 121.223 0.208 0.000 2.056 291 L HA -0.256 4.084 4.340 -0.000 0.000 0.207 291 L C 2.255 179.188 176.870 0.105 0.000 1.078 291 L CA 1.108 56.057 54.840 0.181 0.000 0.749 291 L CB -0.585 41.525 42.059 0.086 0.000 0.901 291 L HN 0.378 nan 8.230 nan 0.000 0.433 292 H N -0.904 118.258 119.070 0.153 0.000 2.423 292 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 292 H C 1.758 177.137 175.328 0.084 0.000 1.075 292 H CA 1.710 57.808 56.048 0.084 0.000 1.342 292 H CB -0.141 29.655 29.762 0.056 0.000 1.395 292 H HN 0.430 nan 8.280 nan 0.000 0.530 293 D N -0.123 120.427 120.400 0.250 0.000 2.117 293 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 293 D C 2.051 178.517 176.300 0.277 0.000 0.982 293 D CA 0.486 54.650 54.000 0.275 0.000 0.828 293 D CB -0.178 40.822 40.800 0.334 0.000 0.967 293 D HN 0.124 nan 8.370 nan 0.000 0.464 294 F N 0.279 120.228 119.950 -0.001 0.000 2.134 294 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 294 F C 1.691 177.376 175.800 -0.191 0.000 1.097 294 F CA 0.837 58.634 58.000 -0.337 0.000 1.264 294 F CB -0.180 38.532 39.000 -0.480 0.000 1.001 294 F HN 0.004 nan 8.300 nan 0.000 0.479 295 L N 0.652 121.749 121.223 -0.210 0.000 2.046 295 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 295 L C 2.306 179.090 176.870 -0.143 0.000 1.077 295 L CA 1.631 56.308 54.840 -0.272 0.000 0.747 295 L CB -1.277 40.693 42.059 -0.149 0.000 0.896 295 L HN 0.075 nan 8.230 nan 0.000 0.432 296 K N -1.571 118.819 120.400 -0.018 0.000 2.063 296 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 296 K C 2.208 178.802 176.600 -0.011 0.000 1.048 296 K CA 1.777 58.076 56.287 0.021 0.000 0.928 296 K CB -0.457 32.104 32.500 0.103 0.000 0.713 296 K HN 0.242 nan 8.250 nan 0.000 0.442 297 Y N 1.791 121.995 120.300 -0.159 0.000 2.181 297 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 297 Y C 1.762 177.473 175.900 -0.316 0.000 1.146 297 Y CA 1.320 59.273 58.100 -0.244 0.000 1.164 297 Y CB -0.186 38.143 38.460 -0.218 0.000 0.982 297 Y HN -0.060 nan 8.280 nan 0.000 0.515 298 L N -0.407 120.572 121.223 -0.407 0.000 2.056 298 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 298 L C 2.822 179.623 176.870 -0.115 0.000 1.078 298 L CA 1.108 55.764 54.840 -0.305 0.000 0.749 298 L CB -1.109 40.884 42.059 -0.109 0.000 0.901 298 L HN 0.325 nan 8.230 nan 0.000 0.433 299 A N 0.371 123.131 122.820 -0.100 0.000 1.883 299 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 299 A C 2.398 179.924 177.584 -0.097 0.000 1.186 299 A CA 2.095 54.098 52.037 -0.057 0.000 0.624 299 A CB -0.545 18.422 19.000 -0.055 0.000 0.822 299 A HN 0.342 nan 8.150 nan 0.000 0.444 300 K N -0.463 119.843 120.400 -0.158 0.000 2.160 300 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 300 K C 0.413 176.873 176.600 -0.234 0.000 1.047 300 K CA 1.634 57.815 56.287 -0.176 0.000 0.930 300 K CB -0.149 32.233 32.500 -0.196 0.000 0.720 300 K HN 0.458 nan 8.250 nan 0.000 0.450 301 N N 0.556 119.047 118.700 -0.347 0.000 2.273 301 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 301 N C 0.921 176.280 175.510 -0.253 0.000 1.134 301 N CA 0.425 53.263 53.050 -0.354 0.000 0.856 301 N CB 0.978 39.117 38.487 -0.580 0.000 1.068 301 N HN 0.263 nan 8.380 nan 0.000 0.510 302 S N 0.796 116.433 115.700 -0.105 0.000 2.365 302 S HA -0.201 4.268 4.470 -0.000 0.000 0.225 302 S C 2.163 176.731 174.600 -0.053 0.000 1.039 302 S CA 1.182 59.417 58.200 0.058 0.000 1.033 302 S CB -0.320 62.949 63.200 0.116 0.000 0.887 302 S HN 0.272 nan 8.310 nan 0.000 0.447 303 A N 1.126 123.900 122.820 -0.076 0.000 2.024 303 A HA -0.032 4.287 4.320 -0.000 0.000 0.220 303 A C 2.343 179.853 177.584 -0.124 0.000 1.164 303 A CA 2.069 54.058 52.037 -0.080 0.000 0.643 303 A CB -1.299 17.666 19.000 -0.059 0.000 0.806 303 A HN 0.617 nan 8.150 nan 0.000 0.451 304 T N -0.586 113.864 114.554 -0.174 0.000 2.983 304 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 304 T C 1.737 176.273 174.700 -0.273 0.000 1.037 304 T CA 0.908 62.895 62.100 -0.188 0.000 1.142 304 T CB -0.164 68.595 68.868 -0.181 0.000 0.876 304 T HN 0.343 nan 8.240 nan 0.000 0.455 305 L N -0.435 120.513 121.223 -0.459 0.000 2.131 305 L HA 0.232 4.572 4.340 -0.000 0.000 0.206 305 L C -0.150 176.141 176.870 -0.965 0.000 1.087 305 L CA 0.819 55.194 54.840 -0.776 0.000 0.767 305 L CB -0.035 41.312 42.059 -1.186 0.000 0.917 305 L HN 0.195 nan 8.230 nan 0.000 0.441 306 F N -0.548 119.153 119.950 -0.415 0.000 2.382 306 F HA 0.441 4.968 4.527 -0.000 0.000 0.361 306 F C 0.177 175.472 175.800 -0.841 0.000 1.109 306 F CA -0.509 56.961 58.000 -0.883 0.000 1.031 306 F CB 1.538 39.598 39.000 -1.566 0.000 1.234 306 F HN -0.287 nan 8.300 nan 0.000 0.445 307 S N 1.500 117.001 115.700 -0.331 0.000 2.548 307 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 307 S C 0.484 175.314 174.600 0.384 0.000 1.129 307 S CA -0.138 58.051 58.200 -0.018 0.000 0.931 307 S CB 1.619 64.832 63.200 0.020 0.000 1.068 307 S HN 0.708 nan 8.310 nan 0.000 0.480 308 A N 3.092 126.167 122.820 0.424 0.000 2.121 308 A HA 0.075 4.394 4.320 -0.000 0.000 0.218 308 A C 1.981 179.775 177.584 0.350 0.000 1.154 308 A CA 1.771 54.033 52.037 0.376 0.000 0.679 308 A CB -0.788 18.334 19.000 0.202 0.000 0.795 308 A HN 0.811 nan 8.150 nan 0.000 0.458 309 S N 0.296 116.139 115.700 0.239 0.000 2.474 309 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 309 S C 0.887 175.549 174.600 0.103 0.000 0.997 309 S CA 1.020 59.300 58.200 0.135 0.000 0.949 309 S CB -0.222 63.015 63.200 0.061 0.000 0.766 309 S HN 0.588 nan 8.310 nan 0.000 0.517 310 D N 0.034 120.533 120.400 0.165 0.000 2.328 310 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 310 D C -0.580 175.556 176.300 -0.273 0.000 1.066 310 D CA 0.365 54.270 54.000 -0.159 0.000 0.861 310 D CB 0.167 40.774 40.800 -0.322 0.000 0.912 310 D HN 0.358 nan 8.370 nan 0.000 0.521 311 Y N 0.812 121.103 120.300 -0.015 0.000 2.446 311 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 311 Y C 0.549 176.477 175.900 0.046 0.000 1.055 311 Y CA -0.866 57.270 58.100 0.058 0.000 1.101 311 Y CB 1.468 40.034 38.460 0.176 0.000 1.221 311 Y HN -0.270 nan 8.280 nan 0.000 0.460 312 E N 0.345 120.669 120.200 0.206 0.000 2.367 312 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 312 E C -1.490 175.194 176.600 0.140 0.000 0.903 312 E CA -1.193 55.289 56.400 0.136 0.000 0.764 312 E CB 2.571 32.328 29.700 0.096 0.000 1.252 312 E HN 0.230 nan 8.360 nan 0.000 0.446 313 V N 1.706 121.693 119.914 0.121 0.000 2.673 313 V HA 0.156 4.276 4.120 -0.000 0.000 0.303 313 V C 0.487 176.666 176.094 0.143 0.000 1.046 313 V CA -0.014 62.372 62.300 0.143 0.000 1.126 313 V CB 0.622 32.520 31.823 0.124 0.000 0.934 313 V HN 0.798 nan 8.190 nan 0.000 0.487 314 A N 7.240 130.175 122.820 0.192 0.000 2.445 314 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 314 A C -2.007 175.723 177.584 0.243 0.000 1.075 314 A CA -1.052 51.035 52.037 0.084 0.000 0.777 314 A CB -0.323 18.650 19.000 -0.046 0.000 1.013 314 A HN 0.746 nan 8.150 nan 0.000 0.493 315 P HA 0.109 nan 4.420 nan 0.000 0.270 315 P C -1.864 175.614 177.300 0.298 0.000 1.227 315 P CA -0.916 62.303 63.100 0.198 0.000 0.788 315 P CB 0.021 31.809 31.700 0.147 0.000 0.926 316 P HA -0.223 nan 4.420 nan 0.000 0.214 316 P C 1.332 178.748 177.300 0.194 0.000 1.163 316 P CA 1.597 64.773 63.100 0.128 0.000 0.889 316 P CB -0.409 31.328 31.700 0.061 0.000 0.790 317 E N -1.316 118.985 120.200 0.168 0.000 2.219 317 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 317 E C 1.954 178.663 176.600 0.182 0.000 0.998 317 E CA 1.170 57.656 56.400 0.144 0.000 0.818 317 E CB -1.301 28.465 29.700 0.110 0.000 0.741 317 E HN 0.312 nan 8.360 nan 0.000 0.477 318 Y N 1.673 122.058 120.300 0.143 0.000 2.133 318 Y HA -0.192 4.358 4.550 -0.000 0.000 0.287 318 Y C 2.235 178.210 175.900 0.125 0.000 1.134 318 Y CA 2.175 60.327 58.100 0.087 0.000 1.133 318 Y CB -0.390 38.091 38.460 0.035 0.000 0.987 318 Y HN 0.045 nan 8.280 nan 0.000 0.502 319 H N 0.061 119.302 119.070 0.286 0.000 2.357 319 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 319 H C 1.028 176.409 175.328 0.089 0.000 1.108 319 H CA 1.815 58.028 56.048 0.275 0.000 1.273 319 H CB -0.174 29.734 29.762 0.244 0.000 1.367 319 H HN 0.040 nan 8.280 nan 0.000 0.498 320 R N 1.951 122.552 120.500 0.168 0.000 4.054 320 R HA 0.179 4.519 4.340 -0.000 0.000 0.227 320 R C -0.109 176.182 176.300 -0.015 0.000 1.902 320 R CA 0.176 56.319 56.100 0.070 0.000 1.590 320 R CB -0.512 29.826 30.300 0.064 0.000 1.245 320 R HN 0.449 nan 8.270 nan 0.000 0.647 321 K N 0.000 120.347 120.400 -0.088 0.000 2.780 321 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 321 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 321 K CB 0.000 32.313 32.500 -0.312 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543