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 2w0i_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPLQPEAQR ALQQLKQKMV DATA SEQUENCE NYIQMKLDLE RETIELVHTE PTDVAQLPSR VPRDAARYHF FLYKHTHEGD DATA SEQUENCE PLESVVFIYS MPGYKCSIKE RMLYSSCKSR LLDSVEQDFH LEIAKKIEIG DATA SEQUENCE DGAELTAEFL DDEVH 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 -1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 182 L N 1.294 122.527 121.223 0.017 0.000 2.410 182 L HA 0.217 4.561 4.340 0.005 0.000 0.273 182 L C 1.253 178.128 176.870 0.008 0.000 1.144 182 L CA 0.535 55.371 54.840 -0.008 0.000 0.863 182 L CB 0.061 42.081 42.059 -0.065 0.000 1.140 182 L HN 0.254 nan 8.230 nan 0.000 0.463 183 Q N 5.242 125.040 119.800 -0.003 0.000 2.395 183 Q HA 0.002 4.345 4.340 0.005 0.000 0.271 183 Q C -1.381 174.622 176.000 0.004 0.000 1.026 183 Q CA -1.226 54.581 55.803 0.005 0.000 0.900 183 Q CB 0.397 29.138 28.738 0.005 0.000 1.266 183 Q HN 0.397 nan 8.270 nan 0.000 0.430 184 P HA -0.232 nan 4.420 nan 0.000 0.216 184 P C 0.664 177.968 177.300 0.007 0.000 1.150 184 P CA 1.250 64.365 63.100 0.026 0.000 0.843 184 P CB 0.283 32.000 31.700 0.029 0.000 0.787 185 E N -0.663 119.538 120.200 0.001 0.000 2.110 185 E HA -0.157 4.197 4.350 0.005 0.000 0.193 185 E C 2.044 178.620 176.600 -0.039 0.000 0.988 185 E CA 1.461 57.857 56.400 -0.006 0.000 0.804 185 E CB -0.801 28.904 29.700 0.008 0.000 0.745 185 E HN 0.179 nan 8.360 nan 0.000 0.458 186 A N 1.288 124.071 122.820 -0.061 0.000 1.930 186 A HA -0.220 4.103 4.320 0.005 0.000 0.217 186 A C 2.128 179.560 177.584 -0.252 0.000 1.175 186 A CA 1.377 53.337 52.037 -0.127 0.000 0.627 186 A CB -0.461 18.476 19.000 -0.106 0.000 0.815 186 A HN 0.225 nan 8.150 nan 0.000 0.443 187 Q N -0.879 118.791 119.800 -0.217 0.000 2.084 187 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 187 Q C 2.399 178.312 176.000 -0.146 0.000 0.978 187 Q CA 1.344 56.978 55.803 -0.281 0.000 0.844 187 Q CB -0.209 28.584 28.738 0.092 0.000 0.898 187 Q HN 0.544 nan 8.270 nan 0.000 0.426 188 R N 0.136 120.603 120.500 -0.055 0.000 2.075 188 R HA -0.071 4.272 4.340 0.005 0.000 0.232 188 R C 2.259 178.527 176.300 -0.054 0.000 1.126 188 R CA 1.033 57.122 56.100 -0.017 0.000 0.963 188 R CB -0.285 30.016 30.300 0.001 0.000 0.858 188 R HN 0.227 nan 8.270 nan 0.000 0.435 189 A N 1.238 124.003 122.820 -0.092 0.000 1.883 189 A HA -0.175 4.149 4.320 0.005 0.000 0.217 189 A C 2.221 179.706 177.584 -0.165 0.000 1.186 189 A CA 1.279 53.254 52.037 -0.103 0.000 0.624 189 A CB -0.616 18.319 19.000 -0.110 0.000 0.822 189 A HN 0.232 nan 8.150 nan 0.000 0.444 190 L N -0.748 120.300 121.223 -0.291 0.000 2.046 190 L HA -0.234 4.109 4.340 0.005 0.000 0.208 190 L C 2.942 179.722 176.870 -0.150 0.000 1.077 190 L CA 1.273 55.898 54.840 -0.359 0.000 0.747 190 L CB -0.573 41.088 42.059 -0.663 0.000 0.896 190 L HN 0.414 nan 8.230 nan 0.000 0.432 191 Q N -0.009 119.758 119.800 -0.055 0.000 2.096 191 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 191 Q C 2.181 178.189 176.000 0.013 0.000 0.982 191 Q CA 1.649 57.477 55.803 0.042 0.000 0.850 191 Q CB -0.365 28.422 28.738 0.081 0.000 0.901 191 Q HN 0.634 nan 8.270 nan 0.000 0.422 192 Q N 0.115 119.910 119.800 -0.008 0.000 2.084 192 Q HA -0.146 4.198 4.340 0.005 0.000 0.202 192 Q C 2.203 178.202 176.000 -0.002 0.000 0.978 192 Q CA 0.901 56.705 55.803 0.001 0.000 0.844 192 Q CB -0.203 28.538 28.738 0.005 0.000 0.898 192 Q HN 0.192 nan 8.270 nan 0.000 0.426 193 L N 1.485 122.691 121.223 -0.028 0.000 2.042 193 L HA -0.212 4.131 4.340 0.005 0.000 0.210 193 L C 2.226 179.092 176.870 -0.007 0.000 1.076 193 L CA 1.925 56.752 54.840 -0.022 0.000 0.749 193 L CB -0.430 41.589 42.059 -0.067 0.000 0.893 193 L HN -0.005 nan 8.230 nan 0.000 0.432 194 K N -0.792 119.603 120.400 -0.008 0.000 2.103 194 K HA -0.169 4.154 4.320 0.005 0.000 0.207 194 K C 1.844 178.457 176.600 0.022 0.000 1.048 194 K CA 1.491 57.788 56.287 0.017 0.000 0.930 194 K CB -0.115 32.408 32.500 0.039 0.000 0.716 194 K HN 0.414 nan 8.250 nan 0.000 0.444 195 Q N 0.537 120.349 119.800 0.020 0.000 2.403 195 Q HA 0.063 4.406 4.340 0.005 0.000 0.203 195 Q C -0.361 175.649 176.000 0.017 0.000 0.932 195 Q CA 0.319 56.134 55.803 0.019 0.000 0.945 195 Q CB 0.507 29.257 28.738 0.021 0.000 1.045 195 Q HN 0.336 nan 8.270 nan 0.000 0.511 196 K N -0.471 119.938 120.400 0.017 0.000 3.088 196 K HA -0.213 4.110 4.320 0.005 0.000 0.273 196 K C 0.758 177.373 176.600 0.024 0.000 1.111 196 K CA 0.814 57.112 56.287 0.018 0.000 0.803 196 K CB -1.525 30.983 32.500 0.012 0.000 1.226 196 K HN 0.268 nan 8.250 nan 0.000 0.485 197 M N 0.095 119.711 119.600 0.026 0.000 2.492 197 M HA -0.037 4.446 4.480 0.005 0.000 0.262 197 M C 0.984 177.312 176.300 0.047 0.000 1.090 197 M CA 0.700 56.020 55.300 0.033 0.000 1.110 197 M CB 0.338 32.956 32.600 0.029 0.000 1.407 197 M HN 0.227 nan 8.290 nan 0.000 0.470 198 V N -2.029 117.916 119.914 0.051 0.000 3.074 198 V HA 0.526 4.649 4.120 0.005 0.000 0.314 198 V C -0.398 175.750 176.094 0.089 0.000 1.117 198 V CA -0.896 61.454 62.300 0.083 0.000 1.014 198 V CB 1.746 33.621 31.823 0.088 0.000 1.057 198 V HN 0.364 nan 8.190 nan 0.000 0.438 199 N N -0.456 118.330 118.700 0.143 0.000 2.171 199 N HA 0.278 5.021 4.740 0.005 0.000 0.212 199 N C -0.641 175.035 175.510 0.275 0.000 1.184 199 N CA -0.038 53.090 53.050 0.130 0.000 0.888 199 N CB 0.528 39.071 38.487 0.093 0.000 1.038 199 N HN 0.898 nan 8.380 nan 0.000 0.517 200 Y N 0.267 120.685 120.300 0.196 0.000 2.436 200 Y HA 0.567 5.119 4.550 0.004 0.000 0.327 200 Y C -2.073 173.955 175.900 0.212 0.000 1.138 200 Y CA -1.231 57.043 58.100 0.290 0.000 1.042 200 Y CB 1.283 39.950 38.460 0.344 0.000 1.302 200 Y HN -0.053 nan 8.280 nan 0.000 0.439 201 I N 5.756 125.941 120.570 -0.641 0.000 2.533 201 I HA 0.393 4.566 4.170 0.005 0.000 0.290 201 I C -1.129 174.551 176.117 -0.729 0.000 1.056 201 I CA -0.835 60.185 61.300 -0.468 0.000 1.057 201 I CB 2.318 40.258 38.000 -0.101 0.000 1.240 201 I HN 0.588 nan 8.210 nan 0.000 0.423 202 Q N 6.816 126.299 119.800 -0.529 0.000 2.331 202 Q HA 0.695 5.039 4.340 0.005 0.000 0.267 202 Q C -1.524 174.400 176.000 -0.127 0.000 1.006 202 Q CA -0.637 54.970 55.803 -0.326 0.000 0.818 202 Q CB 1.854 30.440 28.738 -0.252 0.000 1.276 202 Q HN 0.631 nan 8.270 nan 0.000 0.450 203 M N 3.046 122.627 119.600 -0.030 0.000 2.644 203 M HA 0.560 5.044 4.480 0.005 0.000 0.304 203 M C -0.997 175.360 176.300 0.095 0.000 1.215 203 M CA -0.801 54.555 55.300 0.093 0.000 0.871 203 M CB 2.533 35.280 32.600 0.245 0.000 1.740 203 M HN 0.546 nan 8.290 nan 0.000 0.464 204 K N 1.001 121.470 120.400 0.115 0.000 2.495 204 K HA 0.722 5.046 4.320 0.005 0.000 0.268 204 K C -1.732 174.912 176.600 0.074 0.000 1.008 204 K CA -0.975 55.389 56.287 0.128 0.000 0.882 204 K CB 1.651 34.224 32.500 0.121 0.000 1.443 204 K HN 0.646 nan 8.250 nan 0.000 0.447 205 L N 1.672 122.875 121.223 -0.033 0.000 2.305 205 L HA 0.208 4.551 4.340 0.005 0.000 0.281 205 L C -0.458 176.398 176.870 -0.024 0.000 1.085 205 L CA -0.546 54.208 54.840 -0.145 0.000 0.813 205 L CB 0.910 42.685 42.059 -0.473 0.000 1.157 205 L HN 0.767 nan 8.230 nan 0.000 0.436 206 D N 3.770 124.161 120.400 -0.016 0.000 2.428 206 D HA 0.203 4.846 4.640 0.005 0.000 0.221 206 D C 0.700 176.994 176.300 -0.009 0.000 1.123 206 D CA -0.263 53.739 54.000 0.003 0.000 0.869 206 D CB 0.838 41.645 40.800 0.011 0.000 1.032 206 D HN 0.392 nan 8.370 nan 0.000 0.506 207 L N 2.298 123.520 121.223 -0.002 0.000 2.478 207 L HA -0.001 4.342 4.340 0.005 0.000 0.223 207 L C 2.022 178.893 176.870 0.002 0.000 1.140 207 L CA 0.215 55.052 54.840 -0.005 0.000 0.842 207 L CB -0.131 41.932 42.059 0.008 0.000 0.953 207 L HN 0.294 nan 8.230 nan 0.000 0.452 208 E N 0.156 120.360 120.200 0.007 0.000 2.046 208 E HA -0.102 4.251 4.350 0.005 0.000 0.190 208 E C 2.090 178.692 176.600 0.004 0.000 0.982 208 E CA 1.011 57.415 56.400 0.007 0.000 0.800 208 E CB -0.199 29.507 29.700 0.011 0.000 0.756 208 E HN 0.598 nan 8.360 nan 0.000 0.449 209 R N -0.155 120.346 120.500 0.003 0.000 2.290 209 R HA 0.183 4.526 4.340 0.005 0.000 0.197 209 R C 0.106 176.404 176.300 -0.004 0.000 0.913 209 R CA 0.263 56.364 56.100 0.001 0.000 1.040 209 R CB 0.211 30.513 30.300 0.004 0.000 0.992 209 R HN 0.259 nan 8.270 nan 0.000 0.500 210 E N 1.157 121.352 120.200 -0.009 0.000 2.287 210 E HA -0.172 4.182 4.350 0.005 0.000 0.229 210 E C -0.741 175.849 176.600 -0.017 0.000 1.194 210 E CA 0.871 57.261 56.400 -0.017 0.000 0.704 210 E CB -1.426 28.265 29.700 -0.015 0.000 1.216 210 E HN 0.522 nan 8.360 nan 0.000 0.381 211 T N -2.703 111.843 114.554 -0.014 0.000 2.887 211 T HA 0.753 5.106 4.350 0.005 0.000 0.292 211 T C 0.038 174.734 174.700 -0.007 0.000 1.087 211 T CA -0.984 61.111 62.100 -0.009 0.000 1.009 211 T CB 1.726 70.594 68.868 0.000 0.000 1.203 211 T HN 0.162 nan 8.240 nan 0.000 0.518 212 I N 1.469 122.040 120.570 0.002 0.000 2.315 212 I HA 0.403 4.576 4.170 0.005 0.000 0.291 212 I C 0.351 176.481 176.117 0.023 0.000 1.006 212 I CA -0.523 60.792 61.300 0.024 0.000 1.265 212 I CB 1.206 39.224 38.000 0.030 0.000 1.387 212 I HN 0.744 nan 8.210 nan 0.000 0.475 213 E N 6.486 126.710 120.200 0.039 0.000 2.183 213 E HA 0.336 4.689 4.350 0.005 0.000 0.271 213 E C -1.232 175.391 176.600 0.038 0.000 0.919 213 E CA -1.049 55.370 56.400 0.032 0.000 0.781 213 E CB 1.946 31.668 29.700 0.035 0.000 1.140 213 E HN 0.420 nan 8.360 nan 0.000 0.402 214 L N 5.463 126.699 121.223 0.022 0.000 2.410 214 L HA 0.063 4.406 4.340 0.005 0.000 0.273 214 L C 0.163 177.058 176.870 0.041 0.000 1.144 214 L CA 0.443 55.294 54.840 0.019 0.000 0.863 214 L CB 1.259 43.323 42.059 0.008 0.000 1.140 214 L HN 0.650 nan 8.230 nan 0.000 0.463 215 V N 4.046 123.980 119.914 0.034 0.000 2.326 215 V HA 0.118 4.241 4.120 0.005 0.000 0.238 215 V C 0.185 176.386 176.094 0.178 0.000 1.038 215 V CA 1.279 63.628 62.300 0.083 0.000 1.032 215 V CB -0.647 31.213 31.823 0.062 0.000 0.675 215 V HN 1.079 nan 8.190 nan 0.000 0.467 216 H N -2.095 117.042 119.070 0.113 0.000 2.932 216 H HA 0.505 5.064 4.556 0.005 0.000 0.307 216 H C -0.523 174.905 175.328 0.167 0.000 1.391 216 H CA -0.075 56.053 56.048 0.132 0.000 1.130 216 H CB 1.227 31.079 29.762 0.149 0.000 1.836 216 H HN -0.021 nan 8.280 nan 0.000 0.522 217 T N -1.851 112.930 114.554 0.379 0.000 3.533 217 T HA 0.297 4.650 4.350 0.005 0.000 0.275 217 T C -0.441 174.523 174.700 0.441 0.000 1.000 217 T CA -0.698 61.599 62.100 0.328 0.000 1.015 217 T CB -0.659 68.304 68.868 0.158 0.000 1.153 217 T HN 0.622 nan 8.240 nan 0.000 0.504 218 E N 2.743 123.344 120.200 0.669 0.000 2.392 218 E HA 0.203 4.556 4.350 0.005 0.000 0.264 218 E C -2.465 174.315 176.600 0.300 0.000 1.024 218 E CA -1.857 54.744 56.400 0.336 0.000 0.903 218 E CB 0.321 30.083 29.700 0.103 0.000 0.963 218 E HN 0.261 nan 8.360 nan 0.000 0.432 219 P HA -0.055 nan 4.420 nan 0.000 0.261 219 P C -1.127 176.257 177.300 0.140 0.000 1.183 219 P CA 0.627 63.827 63.100 0.166 0.000 0.761 219 P CB 0.508 32.273 31.700 0.108 0.000 0.785 220 T N 2.835 117.503 114.554 0.191 0.000 3.031 220 T HA 0.239 4.592 4.350 0.005 0.000 0.305 220 T C -0.650 174.222 174.700 0.287 0.000 0.985 220 T CA -0.687 61.502 62.100 0.148 0.000 1.008 220 T CB 0.849 69.720 68.868 0.005 0.000 1.005 220 T HN 0.185 nan 8.240 nan 0.000 0.444 221 D N 1.534 122.048 120.400 0.191 0.000 2.354 221 D HA 0.219 4.862 4.640 0.005 0.000 0.247 221 D C 1.650 178.096 176.300 0.244 0.000 1.138 221 D CA -0.748 53.394 54.000 0.237 0.000 0.958 221 D CB 1.256 42.140 40.800 0.139 0.000 1.144 221 D HN 0.141 nan 8.370 nan 0.000 0.458 222 V N 1.114 121.229 119.914 0.336 0.000 2.380 222 V HA -0.287 3.836 4.120 0.005 0.000 0.251 222 V C 2.224 178.326 176.094 0.014 0.000 1.063 222 V CA 2.488 64.912 62.300 0.206 0.000 1.055 222 V CB -0.646 31.362 31.823 0.309 0.000 0.657 222 V HN 0.701 nan 8.190 nan 0.000 0.455 223 A N -1.019 121.827 122.820 0.044 0.000 1.969 223 A HA -0.220 4.103 4.320 0.005 0.000 0.218 223 A C 2.101 179.656 177.584 -0.048 0.000 1.169 223 A CA 1.510 53.546 52.037 -0.000 0.000 0.635 223 A CB -0.312 18.701 19.000 0.022 0.000 0.810 223 A HN 0.650 nan 8.150 nan 0.000 0.445 224 Q N -1.072 118.696 119.800 -0.054 0.000 2.424 224 Q HA 0.100 4.443 4.340 0.005 0.000 0.204 224 Q C 1.735 177.624 176.000 -0.186 0.000 0.933 224 Q CA 0.223 55.968 55.803 -0.096 0.000 0.929 224 Q CB -0.106 28.591 28.738 -0.069 0.000 1.037 224 Q HN 0.514 nan 8.270 nan 0.000 0.511 225 L N 2.035 123.102 121.223 -0.260 0.000 2.013 225 L HA -0.137 4.206 4.340 0.005 0.000 0.212 225 L C -0.950 175.715 176.870 -0.342 0.000 1.073 225 L CA 2.101 56.688 54.840 -0.422 0.000 0.753 225 L CB -1.101 40.561 42.059 -0.661 0.000 0.890 225 L HN 0.065 nan 8.230 nan 0.000 0.432 226 P HA -0.147 nan 4.420 nan 0.000 0.218 226 P C 1.917 179.110 177.300 -0.178 0.000 1.148 226 P CA 1.839 64.805 63.100 -0.222 0.000 0.822 226 P CB -0.321 31.272 31.700 -0.178 0.000 0.784 227 S N -0.924 114.682 115.700 -0.155 0.000 2.474 227 S HA -0.100 4.373 4.470 0.005 0.000 0.235 227 S C 1.728 176.272 174.600 -0.093 0.000 0.997 227 S CA 0.623 58.756 58.200 -0.112 0.000 0.949 227 S CB -0.764 62.378 63.200 -0.098 0.000 0.766 227 S HN 0.003 nan 8.310 nan 0.000 0.517 228 R N 1.004 121.417 120.500 -0.144 0.000 2.313 228 R HA 0.295 4.638 4.340 0.005 0.000 0.199 228 R C -0.169 176.173 176.300 0.070 0.000 0.958 228 R CA 0.049 56.118 56.100 -0.052 0.000 1.047 228 R CB -0.790 29.358 30.300 -0.253 0.000 0.955 228 R HN 0.388 nan 8.270 nan 0.000 0.481 229 V N 3.829 123.718 119.914 -0.041 0.000 2.328 229 V HA 0.251 4.374 4.120 0.005 0.000 0.278 229 V C -2.139 173.953 176.094 -0.004 0.000 1.021 229 V CA -1.991 60.299 62.300 -0.017 0.000 0.838 229 V CB 1.556 33.272 31.823 -0.178 0.000 0.999 229 V HN -0.036 nan 8.190 nan 0.000 0.447 230 P HA 0.304 nan 4.420 nan 0.000 0.271 230 P C 0.600 177.874 177.300 -0.044 0.000 1.218 230 P CA -0.265 62.830 63.100 -0.009 0.000 0.780 230 P CB 0.763 32.457 31.700 -0.010 0.000 0.901 231 R N 1.573 122.046 120.500 -0.044 0.000 2.236 231 R HA -0.039 4.304 4.340 0.005 0.000 0.208 231 R C 0.614 176.887 176.300 -0.045 0.000 1.036 231 R CA 1.166 57.237 56.100 -0.048 0.000 1.001 231 R CB -0.076 30.198 30.300 -0.042 0.000 0.896 231 R HN 0.597 nan 8.270 nan 0.000 0.464 232 D N -1.199 119.173 120.400 -0.046 0.000 2.469 232 D HA 0.170 4.813 4.640 0.005 0.000 0.213 232 D C -0.221 176.041 176.300 -0.063 0.000 1.135 232 D CA -0.144 53.831 54.000 -0.042 0.000 0.834 232 D CB 0.673 41.457 40.800 -0.028 0.000 1.009 232 D HN 0.046 nan 8.370 nan 0.000 0.507 233 A N 0.031 122.793 122.820 -0.097 0.000 2.574 233 A HA 0.717 5.041 4.320 0.005 0.000 0.297 233 A C -0.807 176.620 177.584 -0.260 0.000 1.062 233 A CA -0.475 51.469 52.037 -0.154 0.000 0.686 233 A CB 1.385 20.321 19.000 -0.108 0.000 1.285 233 A HN 0.306 nan 8.150 nan 0.000 0.403 234 A N 1.845 124.382 122.820 -0.473 0.000 2.425 234 A HA 0.718 5.042 4.320 0.005 0.000 0.249 234 A C 0.221 177.346 177.584 -0.766 0.000 1.084 234 A CA -0.038 51.568 52.037 -0.719 0.000 0.781 234 A CB 0.228 18.543 19.000 -1.142 0.000 1.019 234 A HN 0.732 nan 8.150 nan 0.000 0.490 235 R N 0.043 120.255 120.500 -0.480 0.000 2.740 235 R HA 0.424 4.768 4.340 0.005 0.000 0.273 235 R C -1.907 174.158 176.300 -0.392 0.000 0.998 235 R CA -0.561 55.296 56.100 -0.405 0.000 0.900 235 R CB 1.216 31.278 30.300 -0.397 0.000 1.223 235 R HN 0.692 nan 8.270 nan 0.000 0.466 236 Y N 1.258 121.464 120.300 -0.157 0.000 2.387 236 Y HA 0.484 5.038 4.550 0.006 0.000 0.336 236 Y C 0.598 176.149 175.900 -0.581 0.000 1.067 236 Y CA -0.343 57.611 58.100 -0.243 0.000 1.114 236 Y CB 1.244 39.747 38.460 0.071 0.000 1.208 236 Y HN 0.269 nan 8.280 nan 0.000 0.458 237 H N 2.886 121.802 119.070 -0.255 0.000 2.806 237 H HA 0.434 4.994 4.556 0.005 0.000 0.367 237 H C -1.671 173.387 175.328 -0.449 0.000 1.136 237 H CA -0.908 54.985 56.048 -0.258 0.000 1.178 237 H CB 2.023 31.727 29.762 -0.096 0.000 1.718 237 H HN 0.506 nan 8.280 nan 0.000 0.540 238 F N 2.183 122.162 119.950 0.048 0.000 2.507 238 F HA 0.356 4.886 4.527 0.004 0.000 0.325 238 F C -0.541 175.374 175.800 0.190 0.000 1.116 238 F CA -0.860 57.225 58.000 0.143 0.000 0.930 238 F CB 1.760 40.808 39.000 0.080 0.000 1.146 238 F HN 0.326 nan 8.300 nan 0.000 0.447 239 F N 4.612 124.720 119.950 0.264 0.000 2.547 239 F HA 0.597 5.127 4.527 0.005 0.000 0.316 239 F C -1.725 174.229 175.800 0.256 0.000 1.121 239 F CA -1.311 56.855 58.000 0.278 0.000 0.911 239 F CB 1.342 40.499 39.000 0.262 0.000 1.179 239 F HN 0.287 nan 8.300 nan 0.000 0.443 240 L N 7.821 128.796 121.223 -0.413 0.000 2.312 240 L HA 0.279 4.622 4.340 0.005 0.000 0.287 240 L C -1.495 174.970 176.870 -0.675 0.000 1.091 240 L CA -0.336 54.297 54.840 -0.344 0.000 0.846 240 L CB -0.276 41.691 42.059 -0.152 0.000 1.219 240 L HN 0.581 nan 8.230 nan 0.000 0.439 241 Y N 5.458 125.478 120.300 -0.467 0.000 2.477 241 Y HA 0.367 4.920 4.550 0.005 0.000 0.349 241 Y C -0.355 175.599 175.900 0.090 0.000 0.977 241 Y CA -0.964 57.000 58.100 -0.227 0.000 1.214 241 Y CB 0.227 38.691 38.460 0.007 0.000 1.124 241 Y HN 0.515 nan 8.280 nan 0.000 0.521 242 K N 7.529 127.873 120.400 -0.094 0.000 2.253 242 K HA 0.304 4.627 4.320 0.005 0.000 0.277 242 K C -0.659 175.852 176.600 -0.148 0.000 1.053 242 K CA -0.507 55.726 56.287 -0.090 0.000 0.892 242 K CB 0.819 33.293 32.500 -0.044 0.000 1.102 242 K HN 0.775 nan 8.250 nan 0.000 0.469 243 H N -0.344 118.502 119.070 -0.374 0.000 2.918 243 H HA 0.396 4.955 4.556 0.005 0.000 0.303 243 H C -1.321 173.924 175.328 -0.139 0.000 1.380 243 H CA -0.889 54.962 56.048 -0.328 0.000 1.134 243 H CB 1.222 30.564 29.762 -0.701 0.000 1.842 243 H HN 0.298 nan 8.280 nan 0.000 0.533 244 T N 1.284 115.772 114.554 -0.110 0.000 2.812 244 T HA 0.209 4.562 4.350 0.005 0.000 0.282 244 T C -0.708 173.982 174.700 -0.017 0.000 0.990 244 T CA -0.593 61.430 62.100 -0.127 0.000 0.960 244 T CB 0.681 69.516 68.868 -0.055 0.000 0.948 244 T HN 0.582 nan 8.240 nan 0.000 0.438 245 H N 2.596 121.538 119.070 -0.213 0.000 2.673 245 H HA 0.433 4.992 4.556 0.005 0.000 0.293 245 H C 0.396 175.625 175.328 -0.166 0.000 1.065 245 H CA 0.329 56.233 56.048 -0.239 0.000 1.236 245 H CB 0.143 29.616 29.762 -0.481 0.000 1.389 245 H HN 1.079 nan 8.280 nan 0.000 0.481 246 E N 2.731 122.726 120.200 -0.340 0.000 2.246 246 E HA -0.207 4.146 4.350 0.005 0.000 0.211 246 E C 1.041 177.548 176.600 -0.155 0.000 1.278 246 E CA 1.167 57.399 56.400 -0.280 0.000 0.694 246 E CB -2.696 26.762 29.700 -0.403 0.000 1.166 246 E HN 1.337 nan 8.360 nan 0.000 0.370 247 G N -2.023 106.714 108.800 -0.105 0.000 2.196 247 G HA2 0.164 4.128 3.960 0.005 0.000 0.268 247 G HA3 0.164 4.128 3.960 0.005 0.000 0.268 247 G C 0.479 175.339 174.900 -0.067 0.000 0.975 247 G CA 1.454 46.511 45.100 -0.072 0.000 0.648 247 G HN 2.372 nan 8.290 nan 0.000 0.538 248 D N 1.569 121.923 120.400 -0.077 0.000 2.460 248 D HA 0.675 5.318 4.640 0.005 0.000 0.232 248 D C -1.896 174.346 176.300 -0.095 0.000 1.079 248 D CA -1.029 52.932 54.000 -0.065 0.000 0.864 248 D CB 1.081 41.855 40.800 -0.042 0.000 1.048 248 D HN 0.277 nan 8.370 nan 0.000 0.523 249 P HA 0.402 nan 4.420 nan 0.000 0.271 249 P C -0.538 176.655 177.300 -0.178 0.000 1.216 249 P CA -0.265 62.746 63.100 -0.148 0.000 0.771 249 P CB 1.390 33.032 31.700 -0.097 0.000 0.864 250 L N 2.184 123.218 121.223 -0.316 0.000 2.350 250 L HA 0.487 4.830 4.340 0.005 0.000 0.260 250 L C 0.290 177.018 176.870 -0.236 0.000 1.015 250 L CA -0.729 53.941 54.840 -0.284 0.000 0.821 250 L CB 2.478 44.310 42.059 -0.377 0.000 1.370 250 L HN 0.282 nan 8.230 nan 0.000 0.416 251 E N 1.153 121.304 120.200 -0.082 0.000 2.279 251 E HA 0.379 4.732 4.350 0.005 0.000 0.252 251 E C -1.497 175.136 176.600 0.054 0.000 0.894 251 E CA -0.347 56.045 56.400 -0.014 0.000 0.785 251 E CB 2.093 31.778 29.700 -0.024 0.000 1.237 251 E HN 0.379 nan 8.360 nan 0.000 0.418 252 S N 1.564 117.346 115.700 0.136 0.000 2.454 252 S HA 0.344 4.818 4.470 0.005 0.000 0.306 252 S C -0.008 174.679 174.600 0.145 0.000 1.100 252 S CA -0.716 57.581 58.200 0.162 0.000 1.087 252 S CB 1.675 65.026 63.200 0.252 0.000 1.019 252 S HN 0.228 nan 8.310 nan 0.000 0.480 253 V N 3.743 123.736 119.914 0.132 0.000 2.488 253 V HA 0.289 4.412 4.120 0.005 0.000 0.277 253 V C -0.117 176.103 176.094 0.210 0.000 1.046 253 V CA -0.350 62.053 62.300 0.170 0.000 0.986 253 V CB 1.055 32.986 31.823 0.180 0.000 0.989 253 V HN 0.659 nan 8.190 nan 0.000 0.475 254 V N 6.082 126.149 119.914 0.255 0.000 2.417 254 V HA 0.402 4.526 4.120 0.005 0.000 0.291 254 V C -0.424 175.829 176.094 0.264 0.000 1.024 254 V CA -0.608 61.833 62.300 0.234 0.000 0.861 254 V CB 1.576 33.529 31.823 0.217 0.000 0.985 254 V HN 0.701 nan 8.190 nan 0.000 0.436 255 F N 6.689 126.663 119.950 0.041 0.000 2.411 255 F HA 0.713 5.243 4.527 0.005 0.000 0.350 255 F C -0.323 175.454 175.800 -0.039 0.000 1.114 255 F CA -0.638 57.282 58.000 -0.134 0.000 1.135 255 F CB 0.773 39.664 39.000 -0.182 0.000 1.120 255 F HN 0.341 nan 8.300 nan 0.000 0.495 256 I N 7.491 127.596 120.570 -0.774 0.000 2.436 256 I HA 0.190 4.363 4.170 0.005 0.000 0.289 256 I C -1.530 174.201 176.117 -0.643 0.000 1.010 256 I CA -1.004 59.978 61.300 -0.530 0.000 1.098 256 I CB 1.545 39.420 38.000 -0.208 0.000 1.266 256 I HN 0.499 nan 8.210 nan 0.000 0.434 257 Y N 6.907 126.894 120.300 -0.521 0.000 2.353 257 Y HA 0.578 5.130 4.550 0.005 0.000 0.340 257 Y C -0.166 175.695 175.900 -0.066 0.000 0.972 257 Y CA -1.522 56.471 58.100 -0.178 0.000 1.157 257 Y CB 1.152 39.663 38.460 0.085 0.000 1.157 257 Y HN 0.582 nan 8.280 nan 0.000 0.495 258 S N 6.670 122.282 115.700 -0.146 0.000 2.437 258 S HA 0.659 5.132 4.470 0.005 0.000 0.305 258 S C -0.659 173.640 174.600 -0.502 0.000 1.109 258 S CA -0.883 57.137 58.200 -0.301 0.000 1.099 258 S CB 1.510 64.682 63.200 -0.047 0.000 1.004 258 S HN 0.716 nan 8.310 nan 0.000 0.475 259 M N 4.025 123.296 119.600 -0.549 0.000 1.996 259 M HA 0.430 4.913 4.480 0.005 0.000 0.268 259 M C -3.036 173.095 176.300 -0.281 0.000 0.888 259 M CA -2.623 52.397 55.300 -0.467 0.000 0.939 259 M CB 1.600 33.837 32.600 -0.604 0.000 1.736 259 M HN 0.389 nan 8.290 nan 0.000 0.407 260 P HA 0.256 nan 4.420 nan 0.000 0.260 260 P C 0.955 178.190 177.300 -0.109 0.000 1.651 260 P CA 0.136 63.163 63.100 -0.122 0.000 1.139 260 P CB 0.251 31.901 31.700 -0.084 0.000 1.756 261 G N 2.275 110.975 108.800 -0.168 0.000 2.469 261 G HA2 -0.304 3.660 3.960 0.005 0.000 0.220 261 G HA3 -0.304 3.660 3.960 0.005 0.000 0.220 261 G C 0.899 175.693 174.900 -0.176 0.000 1.136 261 G CA 0.544 45.518 45.100 -0.211 0.000 0.759 261 G HN 0.333 nan 8.290 nan 0.000 0.562 262 Y N 0.528 120.790 120.300 -0.063 0.000 2.497 262 Y HA 0.053 4.606 4.550 0.005 0.000 0.292 262 Y C 2.279 178.151 175.900 -0.048 0.000 1.137 262 Y CA 1.164 59.234 58.100 -0.050 0.000 1.285 262 Y CB 0.385 38.815 38.460 -0.051 0.000 0.991 262 Y HN 0.080 nan 8.280 nan 0.000 0.556 263 K N -1.790 118.653 120.400 0.071 0.000 2.438 263 K HA 0.250 4.573 4.320 0.005 0.000 0.206 263 K C -0.249 176.345 176.600 -0.010 0.000 1.081 263 K CA 0.173 56.476 56.287 0.027 0.000 1.053 263 K CB 0.236 32.741 32.500 0.008 0.000 0.908 263 K HN 0.045 nan 8.250 nan 0.000 0.556 264 C N 2.262 121.544 119.300 -0.030 0.000 2.391 264 C HA 0.475 4.938 4.460 0.005 0.000 0.339 264 C C 1.058 176.038 174.990 -0.017 0.000 1.205 264 C CA -1.002 57.993 59.018 -0.038 0.000 1.937 264 C CB 1.399 29.096 27.740 -0.072 0.000 2.341 264 C HN 0.447 nan 8.230 nan 0.000 0.516 265 S N 1.748 117.448 115.700 -0.000 0.000 2.614 265 S HA 0.278 4.751 4.470 0.005 0.000 0.265 265 S C 0.982 175.592 174.600 0.017 0.000 1.303 265 S CA -0.429 57.777 58.200 0.010 0.000 1.000 265 S CB 0.317 63.529 63.200 0.019 0.000 0.935 265 S HN 0.745 nan 8.310 nan 0.000 0.551 266 I N 1.101 121.681 120.570 0.016 0.000 2.286 266 I HA -0.175 3.998 4.170 0.005 0.000 0.248 266 I C 2.307 178.448 176.117 0.040 0.000 1.115 266 I CA 1.389 62.702 61.300 0.022 0.000 1.392 266 I CB -0.191 37.817 38.000 0.014 0.000 1.065 266 I HN 0.781 nan 8.210 nan 0.000 0.418 267 K N 0.238 120.663 120.400 0.041 0.000 2.057 267 K HA -0.266 4.057 4.320 0.005 0.000 0.207 267 K C 2.002 178.653 176.600 0.084 0.000 1.049 267 K CA 1.771 58.089 56.287 0.052 0.000 0.931 267 K CB -0.235 32.290 32.500 0.043 0.000 0.714 267 K HN 0.458 nan 8.250 nan 0.000 0.440 268 E N 1.290 121.548 120.200 0.096 0.000 2.051 268 E HA -0.193 4.161 4.350 0.005 0.000 0.192 268 E C 2.043 178.778 176.600 0.225 0.000 0.991 268 E CA 1.033 57.535 56.400 0.170 0.000 0.799 268 E CB 0.158 29.924 29.700 0.108 0.000 0.748 268 E HN 0.205 nan 8.360 nan 0.000 0.449 269 R N -0.120 120.460 120.500 0.132 0.000 2.096 269 R HA -0.164 4.179 4.340 0.005 0.000 0.240 269 R C 2.546 178.959 176.300 0.189 0.000 1.139 269 R CA 1.978 58.169 56.100 0.153 0.000 0.952 269 R CB -0.435 29.909 30.300 0.073 0.000 0.854 269 R HN 0.331 nan 8.270 nan 0.000 0.436 270 M N 0.537 120.213 119.600 0.127 0.000 2.159 270 M HA -0.147 4.336 4.480 0.005 0.000 0.263 270 M C 2.314 178.674 176.300 0.101 0.000 1.063 270 M CA 1.575 56.935 55.300 0.101 0.000 1.110 270 M CB -0.257 32.382 32.600 0.064 0.000 1.374 270 M HN 0.122 nan 8.290 nan 0.000 0.411 271 L N -1.700 119.589 121.223 0.111 0.000 2.072 271 L HA -0.191 4.152 4.340 0.005 0.000 0.205 271 L C 2.328 179.213 176.870 0.026 0.000 1.079 271 L CA 1.361 56.231 54.840 0.049 0.000 0.752 271 L CB -0.637 41.434 42.059 0.021 0.000 0.906 271 L HN 0.188 nan 8.230 nan 0.000 0.436 272 Y N -0.306 120.021 120.300 0.045 0.000 2.200 272 Y HA -0.233 4.319 4.550 0.004 0.000 0.290 272 Y C 2.918 178.771 175.900 -0.078 0.000 1.137 272 Y CA 1.637 59.750 58.100 0.022 0.000 1.163 272 Y CB -0.243 38.239 38.460 0.037 0.000 0.988 272 Y HN 0.102 nan 8.280 nan 0.000 0.518 273 S N -0.739 115.033 115.700 0.120 0.000 2.356 273 S HA -0.196 4.277 4.470 0.005 0.000 0.223 273 S C 2.220 176.816 174.600 -0.007 0.000 1.032 273 S CA 1.536 59.750 58.200 0.023 0.000 1.005 273 S CB -0.448 62.845 63.200 0.154 0.000 0.867 273 S HN 0.376 nan 8.310 nan 0.000 0.449 274 S N 0.704 116.414 115.700 0.017 0.000 2.368 274 S HA -0.099 4.374 4.470 0.005 0.000 0.224 274 S C 2.055 176.632 174.600 -0.038 0.000 1.029 274 S CA 1.132 59.328 58.200 -0.007 0.000 0.988 274 S CB -0.465 62.735 63.200 0.001 0.000 0.838 274 S HN 0.619 nan 8.310 nan 0.000 0.462 275 C N 1.864 121.140 119.300 -0.040 0.000 2.448 275 C HA 0.082 4.545 4.460 0.005 0.000 0.280 275 C C 2.537 177.438 174.990 -0.148 0.000 1.398 275 C CA 0.076 59.051 59.018 -0.071 0.000 1.774 275 C CB -1.067 26.642 27.740 -0.051 0.000 1.888 275 C HN 0.608 nan 8.230 nan 0.000 0.519 276 K N 2.153 122.464 120.400 -0.148 0.000 2.044 276 K HA -0.203 4.120 4.320 0.005 0.000 0.210 276 K C 2.096 178.528 176.600 -0.280 0.000 1.049 276 K CA 2.298 58.414 56.287 -0.284 0.000 0.927 276 K CB -0.187 32.192 32.500 -0.201 0.000 0.713 276 K HN 0.590 nan 8.250 nan 0.000 0.443 277 S N 0.972 116.571 115.700 -0.168 0.000 2.382 277 S HA -0.113 4.360 4.470 0.005 0.000 0.228 277 S C 1.947 176.456 174.600 -0.152 0.000 1.027 277 S CA 0.874 58.990 58.200 -0.141 0.000 0.991 277 S CB -0.388 62.764 63.200 -0.079 0.000 0.823 277 S HN 0.354 nan 8.310 nan 0.000 0.469 278 R N 0.629 121.043 120.500 -0.142 0.000 2.073 278 R HA 0.120 4.463 4.340 0.005 0.000 0.229 278 R C 2.405 178.615 176.300 -0.149 0.000 1.120 278 R CA 1.003 57.032 56.100 -0.120 0.000 0.967 278 R CB -0.962 29.283 30.300 -0.092 0.000 0.862 278 R HN 0.389 nan 8.270 nan 0.000 0.436 279 L N 1.649 122.739 121.223 -0.222 0.000 1.990 279 L HA -0.167 4.176 4.340 0.005 0.000 0.213 279 L C 2.095 178.826 176.870 -0.232 0.000 1.072 279 L CA 1.712 56.403 54.840 -0.250 0.000 0.755 279 L CB -0.619 41.179 42.059 -0.435 0.000 0.889 279 L HN 0.100 nan 8.230 nan 0.000 0.432 280 L N -0.303 120.724 121.223 -0.326 0.000 2.083 280 L HA -0.160 4.183 4.340 0.005 0.000 0.209 280 L C 2.739 179.513 176.870 -0.161 0.000 1.083 280 L CA 1.495 56.154 54.840 -0.302 0.000 0.752 280 L CB -1.683 40.124 42.059 -0.421 0.000 0.899 280 L HN 0.525 nan 8.230 nan 0.000 0.433 281 D N -0.891 119.428 120.400 -0.134 0.000 2.104 281 D HA -0.264 4.380 4.640 0.005 0.000 0.194 281 D C 2.317 178.582 176.300 -0.060 0.000 0.994 281 D CA 1.736 55.686 54.000 -0.083 0.000 0.830 281 D CB -0.583 40.174 40.800 -0.072 0.000 0.959 281 D HN 0.306 nan 8.370 nan 0.000 0.452 282 S N -0.984 114.686 115.700 -0.051 0.000 2.368 282 S HA -0.103 4.370 4.470 0.005 0.000 0.224 282 S C 2.324 176.969 174.600 0.075 0.000 1.029 282 S CA 1.582 59.789 58.200 0.011 0.000 0.988 282 S CB -0.331 62.899 63.200 0.049 0.000 0.838 282 S HN 0.427 nan 8.310 nan 0.000 0.462 283 V N 1.727 121.649 119.914 0.013 0.000 2.332 283 V HA -0.174 3.950 4.120 0.005 0.000 0.248 283 V C 2.419 178.515 176.094 0.003 0.000 1.055 283 V CA 2.262 64.558 62.300 -0.007 0.000 1.038 283 V CB -0.708 31.055 31.823 -0.100 0.000 0.651 283 V HN 0.553 nan 8.190 nan 0.000 0.450 284 E N -0.814 119.374 120.200 -0.021 0.000 2.060 284 E HA -0.137 4.216 4.350 0.005 0.000 0.189 284 E C 2.403 178.990 176.600 -0.021 0.000 0.974 284 E CA 1.210 57.604 56.400 -0.010 0.000 0.808 284 E CB -0.133 29.558 29.700 -0.015 0.000 0.768 284 E HN 0.532 nan 8.360 nan 0.000 0.453 285 Q N 0.317 120.091 119.800 -0.043 0.000 2.123 285 Q HA -0.061 4.282 4.340 0.005 0.000 0.196 285 Q C 1.423 177.333 176.000 -0.150 0.000 0.958 285 Q CA 1.275 57.051 55.803 -0.046 0.000 0.841 285 Q CB -0.088 28.627 28.738 -0.037 0.000 0.915 285 Q HN 0.365 nan 8.270 nan 0.000 0.455 286 D N -1.417 118.842 120.400 -0.236 0.000 2.366 286 D HA 0.136 4.779 4.640 0.005 0.000 0.205 286 D C 0.524 176.202 176.300 -1.038 0.000 1.022 286 D CA 0.434 54.145 54.000 -0.481 0.000 0.868 286 D CB 0.299 40.903 40.800 -0.327 0.000 0.953 286 D HN 0.353 nan 8.370 nan 0.000 0.514 287 F N -0.724 118.851 119.950 -0.626 0.000 2.746 287 F HA 0.144 4.674 4.527 0.006 0.000 0.320 287 F C -0.065 175.476 175.800 -0.431 0.000 1.097 287 F CA -0.359 57.314 58.000 -0.545 0.000 1.195 287 F CB -0.101 38.728 39.000 -0.285 0.000 1.056 287 F HN -0.085 nan 8.300 nan 0.000 0.562 288 H N -0.510 118.588 119.070 0.047 0.000 2.770 288 H HA -0.198 4.361 4.556 0.006 0.000 0.309 288 H C -0.315 175.032 175.328 0.032 0.000 1.206 288 H CA -0.001 56.057 56.048 0.018 0.000 1.147 288 H CB -1.856 27.900 29.762 -0.010 0.000 1.422 288 H HN 0.180 nan 8.280 nan 0.000 0.420 289 L N 1.381 122.653 121.223 0.083 0.000 2.282 289 L HA 0.345 4.688 4.340 0.005 0.000 0.288 289 L C 0.337 177.242 176.870 0.059 0.000 1.033 289 L CA -0.644 54.229 54.840 0.055 0.000 0.807 289 L CB 1.219 43.277 42.059 -0.002 0.000 1.209 289 L HN 0.270 nan 8.230 nan 0.000 0.423 290 E N 4.913 125.151 120.200 0.064 0.000 2.180 290 E HA 0.300 4.653 4.350 0.005 0.000 0.283 290 E C -1.019 175.630 176.600 0.081 0.000 1.061 290 E CA 0.157 56.595 56.400 0.063 0.000 0.861 290 E CB 0.349 30.081 29.700 0.055 0.000 1.056 290 E HN 0.489 nan 8.360 nan 0.000 0.407 291 I N 4.852 125.472 120.570 0.083 0.000 2.315 291 I HA 0.235 4.408 4.170 0.005 0.000 0.291 291 I C 1.027 177.194 176.117 0.084 0.000 1.006 291 I CA -0.362 61.007 61.300 0.114 0.000 1.265 291 I CB 1.635 39.708 38.000 0.122 0.000 1.387 291 I HN 0.734 nan 8.210 nan 0.000 0.475 292 A N 5.544 128.417 122.820 0.089 0.000 1.970 292 A HA 0.024 4.347 4.320 0.005 0.000 0.216 292 A C 0.933 178.531 177.584 0.023 0.000 1.170 292 A CA 1.362 53.428 52.037 0.049 0.000 0.645 292 A CB 0.064 19.095 19.000 0.052 0.000 0.816 292 A HN 0.601 nan 8.150 nan 0.000 0.447 293 K N -0.681 119.751 120.400 0.053 0.000 2.557 293 K HA 0.471 4.794 4.320 0.005 0.000 0.261 293 K C -1.893 174.773 176.600 0.109 0.000 0.932 293 K CA -0.281 56.028 56.287 0.035 0.000 0.829 293 K CB 1.223 33.700 32.500 -0.039 0.000 1.358 293 K HN 0.094 nan 8.250 nan 0.000 0.430 294 K N 3.645 124.118 120.400 0.122 0.000 2.235 294 K HA 0.597 4.920 4.320 0.005 0.000 0.266 294 K C -0.544 176.153 176.600 0.162 0.000 0.980 294 K CA -0.457 55.973 56.287 0.239 0.000 0.849 294 K CB 1.268 33.917 32.500 0.249 0.000 1.098 294 K HN 0.425 nan 8.250 nan 0.000 0.445 295 I N 1.855 122.512 120.570 0.144 0.000 2.608 295 I HA 0.282 4.456 4.170 0.005 0.000 0.295 295 I C -0.413 175.759 176.117 0.093 0.000 1.049 295 I CA -0.813 60.542 61.300 0.092 0.000 1.063 295 I CB 2.213 40.253 38.000 0.068 0.000 1.248 295 I HN 0.490 nan 8.210 nan 0.000 0.424 296 E N 6.476 126.737 120.200 0.102 0.000 2.176 296 E HA 0.614 4.967 4.350 0.005 0.000 0.267 296 E C -1.092 175.489 176.600 -0.031 0.000 0.893 296 E CA -0.602 55.823 56.400 0.042 0.000 0.761 296 E CB 2.955 32.713 29.700 0.097 0.000 1.133 296 E HN 0.512 nan 8.360 nan 0.000 0.409 297 I N -1.875 118.609 120.570 -0.143 0.000 3.042 297 I HA 0.705 4.878 4.170 0.005 0.000 0.310 297 I C 0.484 176.458 176.117 -0.239 0.000 1.117 297 I CA -0.838 60.354 61.300 -0.180 0.000 1.003 297 I CB 2.124 39.994 38.000 -0.217 0.000 1.228 297 I HN 0.514 nan 8.210 nan 0.000 0.443 298 G N 0.893 109.570 108.800 -0.205 0.000 3.062 298 G HA2 0.160 4.123 3.960 0.005 0.000 0.228 298 G HA3 0.160 4.123 3.960 0.005 0.000 0.228 298 G C -0.442 174.364 174.900 -0.157 0.000 1.094 298 G CA 0.294 45.281 45.100 -0.190 0.000 0.782 298 G HN 0.663 nan 8.290 nan 0.000 0.541 299 D N -1.079 119.215 120.400 -0.178 0.000 2.890 299 D HA 0.367 5.010 4.640 0.005 0.000 0.233 299 D C 1.399 177.572 176.300 -0.212 0.000 1.306 299 D CA -0.114 53.788 54.000 -0.163 0.000 0.929 299 D CB 1.356 42.074 40.800 -0.138 0.000 1.512 299 D HN -0.039 nan 8.370 nan 0.000 0.568 300 G N 2.402 111.085 108.800 -0.194 0.000 2.450 300 G HA2 -0.214 3.749 3.960 0.005 0.000 0.220 300 G HA3 -0.214 3.749 3.960 0.005 0.000 0.220 300 G C 1.344 176.103 174.900 -0.234 0.000 1.130 300 G CA 1.070 46.034 45.100 -0.227 0.000 0.760 300 G HN 0.611 nan 8.290 nan 0.000 0.557 301 A N 0.861 123.562 122.820 -0.198 0.000 2.076 301 A HA -0.042 4.282 4.320 0.005 0.000 0.220 301 A C 2.098 179.533 177.584 -0.248 0.000 1.160 301 A CA 1.783 53.708 52.037 -0.187 0.000 0.653 301 A CB -0.320 18.593 19.000 -0.145 0.000 0.801 301 A HN 0.527 nan 8.150 nan 0.000 0.455 302 E N -0.316 119.676 120.200 -0.346 0.000 2.268 302 E HA -0.038 4.315 4.350 0.005 0.000 0.195 302 E C 0.084 176.278 176.600 -0.677 0.000 0.995 302 E CA 0.267 56.325 56.400 -0.570 0.000 0.836 302 E CB -0.216 29.031 29.700 -0.756 0.000 0.763 302 E HN 0.601 nan 8.360 nan 0.000 0.491 303 L N 2.902 123.869 121.223 -0.425 0.000 2.533 303 L HA 0.088 4.432 4.340 0.005 0.000 0.239 303 L C 0.618 177.400 176.870 -0.146 0.000 1.376 303 L CA -0.448 54.242 54.840 -0.250 0.000 1.240 303 L CB -0.804 41.093 42.059 -0.270 0.000 1.487 303 L HN 0.071 nan 8.230 nan 0.000 0.419 304 T N -3.379 111.134 114.554 -0.069 0.000 2.847 304 T HA 0.462 4.815 4.350 0.005 0.000 0.279 304 T C 1.373 176.091 174.700 0.031 0.000 0.984 304 T CA -0.132 61.960 62.100 -0.014 0.000 0.988 304 T CB 2.101 70.973 68.868 0.006 0.000 1.040 304 T HN 0.269 nan 8.240 nan 0.000 0.528 305 A N 0.616 123.460 122.820 0.041 0.000 1.902 305 A HA 0.096 4.419 4.320 0.005 0.000 0.217 305 A C 2.633 180.268 177.584 0.086 0.000 1.181 305 A CA 2.064 54.148 52.037 0.078 0.000 0.623 305 A CB -1.843 17.240 19.000 0.139 0.000 0.818 305 A HN 1.165 nan 8.150 nan 0.000 0.443 306 E N -0.999 119.257 120.200 0.093 0.000 2.085 306 E HA -0.241 4.112 4.350 0.005 0.000 0.194 306 E C 1.878 178.537 176.600 0.099 0.000 0.994 306 E CA 1.613 58.072 56.400 0.097 0.000 0.801 306 E CB -0.992 28.760 29.700 0.087 0.000 0.743 306 E HN 0.777 nan 8.360 nan 0.000 0.453 307 F N 0.722 120.642 119.950 -0.049 0.000 2.102 307 F HA -0.017 4.513 4.527 0.005 0.000 0.298 307 F C 2.281 178.014 175.800 -0.112 0.000 1.105 307 F CA 1.687 59.642 58.000 -0.074 0.000 1.239 307 F CB -0.190 38.752 39.000 -0.097 0.000 0.991 307 F HN 0.156 nan 8.300 nan 0.000 0.474 308 L N -0.051 121.072 121.223 -0.166 0.000 2.046 308 L HA -0.235 4.108 4.340 0.005 0.000 0.208 308 L C 2.186 178.851 176.870 -0.342 0.000 1.077 308 L CA 1.525 56.102 54.840 -0.439 0.000 0.747 308 L CB -0.897 40.706 42.059 -0.759 0.000 0.896 308 L HN 0.095 nan 8.230 nan 0.000 0.432 309 D N 0.008 120.351 120.400 -0.096 0.000 2.106 309 D HA -0.249 4.394 4.640 0.005 0.000 0.191 309 D C 1.776 178.097 176.300 0.036 0.000 0.997 309 D CA 1.684 55.754 54.000 0.117 0.000 0.834 309 D CB -0.245 40.667 40.800 0.188 0.000 0.956 309 D HN 0.297 nan 8.370 nan 0.000 0.448 310 D N -0.185 120.179 120.400 -0.059 0.000 2.178 310 D HA -0.120 4.523 4.640 0.005 0.000 0.202 310 D C 1.759 177.957 176.300 -0.170 0.000 0.974 310 D CA 0.902 54.858 54.000 -0.072 0.000 0.841 310 D CB 0.210 40.965 40.800 -0.075 0.000 0.953 310 D HN 0.061 nan 8.370 nan 0.000 0.478 311 E N -0.218 119.773 120.200 -0.349 0.000 2.051 311 E HA -0.064 4.289 4.350 0.005 0.000 0.189 311 E C 2.409 178.852 176.600 -0.262 0.000 0.979 311 E CA 0.512 56.688 56.400 -0.373 0.000 0.803 311 E CB -0.178 29.153 29.700 -0.615 0.000 0.761 311 E HN 0.236 nan 8.360 nan 0.000 0.451 312 V N 1.379 121.113 119.914 -0.301 0.000 2.358 312 V HA -0.146 3.977 4.120 0.005 0.000 0.246 312 V C 1.224 176.998 176.094 -0.534 0.000 1.047 312 V CA 1.382 63.440 62.300 -0.404 0.000 1.035 312 V CB -0.359 31.177 31.823 -0.479 0.000 0.658 312 V HN 0.207 nan 8.190 nan 0.000 0.452 313 H N 0.000 119.013 119.070 -0.095 0.000 2.539 313 H HA 0.000 4.559 4.556 0.005 0.000 0.296 313 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 313 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496