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 3l25_1_B DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LKI 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.318 176.300 0.031 0.000 2.045 218 D CA 0.000 54.023 54.000 0.038 0.000 0.868 218 D CB 0.000 40.813 40.800 0.022 0.000 0.688 219 I N 1.573 122.153 120.570 0.018 0.000 2.582 219 I HA 0.403 4.571 4.170 -0.004 0.000 0.292 219 I C -0.145 175.949 176.117 -0.038 0.000 1.066 219 I CA -0.270 61.016 61.300 -0.023 0.000 1.053 219 I CB 1.826 39.782 38.000 -0.073 0.000 1.241 219 I HN 0.243 nan 8.210 nan 0.000 0.421 220 S N 4.467 120.139 115.700 -0.048 0.000 2.579 220 S HA 0.345 4.813 4.470 -0.004 0.000 0.275 220 S C 1.272 175.831 174.600 -0.069 0.000 1.345 220 S CA 0.365 58.536 58.200 -0.047 0.000 1.031 220 S CB 1.413 64.587 63.200 -0.043 0.000 0.892 220 S HN 0.789 nan 8.310 nan 0.000 0.529 221 A N 4.172 126.958 122.820 -0.056 0.000 1.873 221 A HA -0.056 4.262 4.320 -0.004 0.000 0.215 221 A C 2.126 179.651 177.584 -0.098 0.000 1.186 221 A CA 1.705 53.702 52.037 -0.067 0.000 0.616 221 A CB -0.718 18.257 19.000 -0.042 0.000 0.823 221 A HN 0.932 nan 8.150 nan 0.000 0.442 222 K N -0.566 119.786 120.400 -0.081 0.000 2.032 222 K HA -0.218 4.100 4.320 -0.004 0.000 0.209 222 K C 1.402 177.931 176.600 -0.119 0.000 1.048 222 K CA 1.815 58.046 56.287 -0.093 0.000 0.927 222 K CB -0.209 32.258 32.500 -0.055 0.000 0.712 222 K HN 0.386 nan 8.250 nan 0.000 0.441 223 D N 0.651 120.988 120.400 -0.104 0.000 2.117 223 D HA -0.157 4.481 4.640 -0.004 0.000 0.198 223 D C 1.823 178.019 176.300 -0.173 0.000 0.982 223 D CA 0.714 54.646 54.000 -0.114 0.000 0.828 223 D CB -0.137 40.608 40.800 -0.092 0.000 0.967 223 D HN 0.130 nan 8.370 nan 0.000 0.464 224 L N 1.019 122.118 121.223 -0.206 0.000 2.056 224 L HA -0.072 4.266 4.340 -0.004 0.000 0.207 224 L C 2.257 178.956 176.870 -0.285 0.000 1.078 224 L CA 1.502 56.176 54.840 -0.276 0.000 0.749 224 L CB -0.381 41.532 42.059 -0.242 0.000 0.901 224 L HN -0.136 nan 8.230 nan 0.000 0.433 225 R N -0.398 119.930 120.500 -0.286 0.000 2.094 225 R HA -0.227 4.111 4.340 -0.004 0.000 0.239 225 R C 2.015 178.008 176.300 -0.511 0.000 1.137 225 R CA 2.063 57.895 56.100 -0.446 0.000 0.943 225 R CB -0.393 29.627 30.300 -0.468 0.000 0.850 225 R HN 0.471 nan 8.270 nan 0.000 0.433 226 N N 0.722 119.235 118.700 -0.311 0.000 2.120 226 N HA -0.151 4.587 4.740 -0.004 0.000 0.188 226 N C 1.916 177.399 175.510 -0.044 0.000 1.024 226 N CA 1.456 54.423 53.050 -0.137 0.000 0.852 226 N CB -0.310 38.141 38.487 -0.060 0.000 1.003 226 N HN 0.313 nan 8.380 nan 0.000 0.424 227 I N 0.909 121.430 120.570 -0.081 0.000 2.127 227 I HA -0.315 3.852 4.170 -0.004 0.000 0.241 227 I C 2.250 178.407 176.117 0.066 0.000 1.075 227 I CA 1.199 62.501 61.300 0.003 0.000 1.334 227 I CB -0.219 37.765 38.000 -0.026 0.000 1.040 227 I HN 0.105 nan 8.210 nan 0.000 0.405 228 M N -0.649 118.875 119.600 -0.127 0.000 2.073 228 M HA -0.287 4.191 4.480 -0.004 0.000 0.258 228 M C 2.444 178.829 176.300 0.143 0.000 1.070 228 M CA 2.210 57.417 55.300 -0.155 0.000 1.103 228 M CB -0.723 31.655 32.600 -0.370 0.000 1.321 228 M HN 0.204 nan 8.290 nan 0.000 0.405 229 Y N -0.248 120.028 120.300 -0.040 0.000 2.193 229 Y HA -0.336 4.211 4.550 -0.004 0.000 0.285 229 Y C 2.267 178.184 175.900 0.029 0.000 1.166 229 Y CA 0.740 58.844 58.100 0.006 0.000 1.181 229 Y CB -0.346 38.177 38.460 0.106 0.000 0.976 229 Y HN 0.323 nan 8.280 nan 0.000 0.520 230 D N -0.991 119.522 120.400 0.188 0.000 2.263 230 D HA -0.162 4.475 4.640 -0.004 0.000 0.208 230 D C 1.779 178.053 176.300 -0.044 0.000 0.971 230 D CA 1.182 55.212 54.000 0.050 0.000 0.867 230 D CB -0.111 40.676 40.800 -0.021 0.000 0.929 230 D HN 0.328 nan 8.370 nan 0.000 0.492 231 H N -0.892 118.244 119.070 0.110 0.000 2.525 231 H HA 0.174 4.728 4.556 -0.004 0.000 0.275 231 H C 0.407 175.737 175.328 0.003 0.000 0.984 231 H CA 0.121 56.222 56.048 0.088 0.000 1.264 231 H CB 0.373 30.261 29.762 0.211 0.000 1.432 231 H HN 0.172 nan 8.280 nan 0.000 0.549 232 L N 3.891 125.149 121.223 0.059 0.000 2.380 232 L HA 0.158 4.496 4.340 -0.004 0.000 0.273 232 L C -1.832 174.968 176.870 -0.117 0.000 1.138 232 L CA -1.786 52.998 54.840 -0.094 0.000 0.832 232 L CB 0.806 42.664 42.059 -0.335 0.000 1.124 232 L HN -0.021 nan 8.230 nan 0.000 0.454 233 P HA 0.227 nan 4.420 nan 0.000 0.274 233 P C 0.208 177.422 177.300 -0.144 0.000 1.231 233 P CA 0.280 63.302 63.100 -0.130 0.000 0.790 233 P CB 1.154 32.803 31.700 -0.085 0.000 0.951 234 G N 1.018 109.629 108.800 -0.315 0.000 2.750 234 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.228 234 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.228 234 G C -1.343 173.047 174.900 -0.851 0.000 1.367 234 G CA -0.612 44.282 45.100 -0.343 0.000 0.871 234 G HN 0.437 nan 8.290 nan 0.000 0.560 235 F N -0.575 119.220 119.950 -0.258 0.000 2.608 235 F HA 0.571 5.096 4.527 -0.004 0.000 0.309 235 F C 0.953 176.405 175.800 -0.580 0.000 1.103 235 F CA 0.523 58.152 58.000 -0.618 0.000 0.954 235 F CB 2.016 40.826 39.000 -0.317 0.000 1.267 235 F HN 1.951 nan 8.300 nan 0.000 0.444 236 G N 1.445 109.865 108.800 -0.634 0.000 2.283 236 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.280 236 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.280 236 G C 0.134 174.988 174.900 -0.077 0.000 1.029 236 G CA 0.513 45.469 45.100 -0.239 0.000 0.840 236 G HN 1.024 nan 8.290 nan 0.000 0.505 237 T N -3.883 110.678 114.554 0.012 0.000 2.788 237 T HA 0.715 5.063 4.350 -0.004 0.000 0.280 237 T C 1.838 176.657 174.700 0.198 0.000 0.984 237 T CA 0.423 62.637 62.100 0.189 0.000 0.972 237 T CB 1.537 70.597 68.868 0.319 0.000 1.039 237 T HN 1.348 nan 8.240 nan 0.000 0.530 238 A N 0.015 122.893 122.820 0.095 0.000 2.019 238 A HA 0.089 4.407 4.320 -0.004 0.000 0.219 238 A C 1.843 179.331 177.584 -0.161 0.000 1.164 238 A CA 1.078 53.079 52.037 -0.060 0.000 0.644 238 A CB -1.175 17.701 19.000 -0.207 0.000 0.805 238 A HN 0.792 nan 8.150 nan 0.000 0.449 239 F N -0.937 119.049 119.950 0.060 0.000 2.367 239 F HA -0.009 4.516 4.527 -0.003 0.000 0.298 239 F C 2.238 178.025 175.800 -0.021 0.000 1.094 239 F CA 1.441 59.435 58.000 -0.009 0.000 1.409 239 F CB -0.437 38.524 39.000 -0.066 0.000 1.064 239 F HN 0.310 nan 8.300 nan 0.000 0.528 240 H N -1.265 117.903 119.070 0.162 0.000 2.395 240 H HA -0.133 4.421 4.556 -0.004 0.000 0.299 240 H C 2.103 177.546 175.328 0.193 0.000 1.070 240 H CA 1.450 57.580 56.048 0.136 0.000 1.356 240 H CB -0.205 29.497 29.762 -0.099 0.000 1.401 240 H HN 0.106 nan 8.280 nan 0.000 0.524 241 Q N 0.462 120.402 119.800 0.233 0.000 2.084 241 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 241 Q C 2.136 178.194 176.000 0.095 0.000 0.978 241 Q CA 0.991 56.894 55.803 0.165 0.000 0.844 241 Q CB -0.350 28.474 28.738 0.143 0.000 0.898 241 Q HN 0.399 nan 8.270 nan 0.000 0.426 242 L N -0.607 120.637 121.223 0.035 0.000 2.046 242 L HA -0.124 4.213 4.340 -0.004 0.000 0.208 242 L C 2.038 178.920 176.870 0.020 0.000 1.077 242 L CA 1.476 56.308 54.840 -0.015 0.000 0.747 242 L CB -0.768 41.244 42.059 -0.078 0.000 0.896 242 L HN 0.153 nan 8.230 nan 0.000 0.432 243 V N -0.303 119.660 119.914 0.082 0.000 2.282 243 V HA -0.387 3.731 4.120 -0.004 0.000 0.249 243 V C 2.589 178.706 176.094 0.039 0.000 1.057 243 V CA 2.263 64.595 62.300 0.053 0.000 1.032 243 V CB -0.749 31.160 31.823 0.143 0.000 0.645 243 V HN 0.582 nan 8.190 nan 0.000 0.447 244 Q N -0.761 119.103 119.800 0.106 0.000 2.084 244 Q HA -0.155 4.183 4.340 -0.004 0.000 0.202 244 Q C 2.342 178.383 176.000 0.067 0.000 0.978 244 Q CA 1.740 57.592 55.803 0.082 0.000 0.844 244 Q CB -0.318 28.501 28.738 0.134 0.000 0.898 244 Q HN 0.556 nan 8.270 nan 0.000 0.426 245 V N 1.053 121.007 119.914 0.068 0.000 2.295 245 V HA -0.267 3.851 4.120 -0.004 0.000 0.246 245 V C 2.144 178.333 176.094 0.159 0.000 1.049 245 V CA 1.588 63.939 62.300 0.085 0.000 1.024 245 V CB -0.444 31.412 31.823 0.054 0.000 0.648 245 V HN 0.352 nan 8.190 nan 0.000 0.447 246 I N -0.621 120.014 120.570 0.108 0.000 2.208 246 I HA -0.307 3.860 4.170 -0.004 0.000 0.245 246 I C 2.526 178.788 176.117 0.243 0.000 1.097 246 I CA 1.674 63.094 61.300 0.199 0.000 1.363 246 I CB -0.409 37.556 38.000 -0.058 0.000 1.051 246 I HN 0.372 nan 8.210 nan 0.000 0.413 247 C N 0.241 119.595 119.300 0.090 0.000 2.457 247 C HA -0.115 4.343 4.460 -0.004 0.000 0.278 247 C C 2.821 177.838 174.990 0.046 0.000 1.309 247 C CA 0.456 59.497 59.018 0.039 0.000 1.735 247 C CB -0.780 26.938 27.740 -0.035 0.000 1.992 247 C HN 0.418 nan 8.230 nan 0.000 0.493 248 K N 0.889 121.324 120.400 0.058 0.000 1.985 248 K HA -0.109 4.209 4.320 -0.004 0.000 0.210 248 K C 1.831 178.451 176.600 0.033 0.000 1.047 248 K CA 1.596 57.909 56.287 0.042 0.000 0.932 248 K CB -0.551 31.977 32.500 0.047 0.000 0.716 248 K HN 0.265 nan 8.250 nan 0.000 0.439 249 L N 0.695 121.955 121.223 0.061 0.000 2.131 249 L HA -0.080 4.258 4.340 -0.004 0.000 0.210 249 L C 2.505 179.316 176.870 -0.099 0.000 1.092 249 L CA 1.961 56.784 54.840 -0.028 0.000 0.759 249 L CB -1.217 40.820 42.059 -0.036 0.000 0.903 249 L HN 0.362 nan 8.230 nan 0.000 0.435 250 G N -1.051 107.746 108.800 -0.005 0.000 2.421 250 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.216 250 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.216 250 G C 1.740 176.629 174.900 -0.018 0.000 1.171 250 G CA 0.789 45.886 45.100 -0.006 0.000 0.775 250 G HN 0.349 nan 8.290 nan 0.000 0.543 251 K N 0.273 120.670 120.400 -0.005 0.000 2.032 251 K HA -0.143 4.174 4.320 -0.004 0.000 0.209 251 K C 2.041 178.628 176.600 -0.021 0.000 1.048 251 K CA 1.674 57.954 56.287 -0.012 0.000 0.927 251 K CB -0.219 32.277 32.500 -0.008 0.000 0.712 251 K HN 0.097 nan 8.250 nan 0.000 0.441 252 D N 0.241 120.625 120.400 -0.027 0.000 2.182 252 D HA -0.119 4.519 4.640 -0.004 0.000 0.201 252 D C 1.695 177.968 176.300 -0.046 0.000 0.986 252 D CA 1.632 55.612 54.000 -0.033 0.000 0.847 252 D CB -0.051 40.727 40.800 -0.035 0.000 0.942 252 D HN 0.353 nan 8.370 nan 0.000 0.467 253 S N -0.906 114.755 115.700 -0.066 0.000 2.577 253 S HA 0.059 4.527 4.470 -0.004 0.000 0.219 253 S C 0.293 174.862 174.600 -0.051 0.000 0.962 253 S CA -0.318 57.837 58.200 -0.074 0.000 0.921 253 S CB -0.494 62.630 63.200 -0.127 0.000 0.789 253 S HN 0.201 nan 8.310 nan 0.000 0.497 254 N N 0.971 119.650 118.700 -0.035 0.000 2.727 254 N HA -0.144 4.594 4.740 -0.004 0.000 0.249 254 N C -0.105 175.397 175.510 -0.013 0.000 1.048 254 N CA 0.710 53.749 53.050 -0.019 0.000 0.714 254 N CB -1.448 37.031 38.487 -0.014 0.000 0.959 254 N HN 0.408 nan 8.380 nan 0.000 0.544 255 S N -0.616 115.073 115.700 -0.017 0.000 2.568 255 S HA 0.238 4.706 4.470 -0.004 0.000 0.232 255 S C 1.553 176.176 174.600 0.039 0.000 0.975 255 S CA -0.464 57.736 58.200 0.001 0.000 0.949 255 S CB 0.453 63.633 63.200 -0.033 0.000 0.829 255 S HN 0.292 nan 8.310 nan 0.000 0.479 256 L N 1.329 122.573 121.223 0.034 0.000 2.083 256 L HA -0.142 4.196 4.340 -0.004 0.000 0.209 256 L C 1.956 178.878 176.870 0.086 0.000 1.083 256 L CA 1.113 55.982 54.840 0.048 0.000 0.752 256 L CB -0.434 41.634 42.059 0.015 0.000 0.899 256 L HN 0.210 nan 8.230 nan 0.000 0.433 257 D N 0.057 120.505 120.400 0.080 0.000 2.144 257 D HA -0.141 4.497 4.640 -0.004 0.000 0.200 257 D C 2.272 178.638 176.300 0.110 0.000 0.978 257 D CA 1.076 55.141 54.000 0.109 0.000 0.833 257 D CB 0.073 40.917 40.800 0.075 0.000 0.961 257 D HN 0.196 nan 8.370 nan 0.000 0.470 258 I N 1.065 121.686 120.570 0.085 0.000 2.252 258 I HA -0.177 3.990 4.170 -0.004 0.000 0.245 258 I C 2.521 178.709 176.117 0.118 0.000 1.102 258 I CA 0.689 62.038 61.300 0.082 0.000 1.385 258 I CB -0.780 37.258 38.000 0.063 0.000 1.064 258 I HN 0.013 nan 8.210 nan 0.000 0.414 259 I N -0.076 120.582 120.570 0.146 0.000 2.179 259 I HA -0.351 3.817 4.170 -0.004 0.000 0.242 259 I C 2.710 178.958 176.117 0.219 0.000 1.088 259 I CA 1.425 62.836 61.300 0.184 0.000 1.357 259 I CB -0.648 37.464 38.000 0.186 0.000 1.051 259 I HN 0.310 nan 8.210 nan 0.000 0.409 260 H N 0.865 119.985 119.070 0.085 0.000 2.387 260 H HA -0.169 4.385 4.556 -0.004 0.000 0.299 260 H C 2.291 177.706 175.328 0.146 0.000 1.090 260 H CA 1.202 57.313 56.048 0.106 0.000 1.332 260 H CB 0.299 30.100 29.762 0.066 0.000 1.386 260 H HN 0.366 nan 8.280 nan 0.000 0.516 261 A N 0.778 123.634 122.820 0.059 0.000 1.902 261 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 261 A C 2.242 179.837 177.584 0.017 0.000 1.181 261 A CA 1.769 53.789 52.037 -0.028 0.000 0.623 261 A CB -0.395 18.603 19.000 -0.003 0.000 0.818 261 A HN 0.486 nan 8.150 nan 0.000 0.443 262 E N -0.706 119.543 120.200 0.081 0.000 2.106 262 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 262 E C 1.604 178.259 176.600 0.091 0.000 0.984 262 E CA 1.202 57.649 56.400 0.078 0.000 0.806 262 E CB -0.529 29.233 29.700 0.104 0.000 0.750 262 E HN 0.512 nan 8.360 nan 0.000 0.458 263 F N 1.182 121.131 119.950 -0.001 0.000 2.069 263 F HA -0.215 4.310 4.527 -0.004 0.000 0.298 263 F C 2.091 177.855 175.800 -0.060 0.000 1.113 263 F CA 1.826 59.818 58.000 -0.014 0.000 1.214 263 F CB -0.303 38.730 39.000 0.054 0.000 0.978 263 F HN 0.053 nan 8.300 nan 0.000 0.474 264 Q N 0.415 120.182 119.800 -0.055 0.000 2.119 264 Q HA -0.104 4.233 4.340 -0.004 0.000 0.201 264 Q C 2.517 178.409 176.000 -0.180 0.000 0.972 264 Q CA 1.462 57.158 55.803 -0.179 0.000 0.847 264 Q CB -1.213 27.442 28.738 -0.138 0.000 0.903 264 Q HN 0.539 nan 8.270 nan 0.000 0.433 265 A N 0.516 123.265 122.820 -0.118 0.000 1.933 265 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 265 A C 2.462 179.974 177.584 -0.121 0.000 1.175 265 A CA 1.767 53.746 52.037 -0.096 0.000 0.628 265 A CB -0.424 18.544 19.000 -0.055 0.000 0.814 265 A HN 0.300 nan 8.150 nan 0.000 0.444 266 S N -0.250 115.359 115.700 -0.152 0.000 2.371 266 S HA -0.018 4.450 4.470 -0.004 0.000 0.224 266 S C 1.827 176.289 174.600 -0.229 0.000 1.029 266 S CA 1.194 59.295 58.200 -0.165 0.000 0.978 266 S CB -0.415 62.695 63.200 -0.150 0.000 0.833 266 S HN 0.517 nan 8.310 nan 0.000 0.466 267 L N 1.280 122.288 121.223 -0.358 0.000 2.042 267 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 267 L C 2.741 179.478 176.870 -0.223 0.000 1.076 267 L CA 1.290 55.909 54.840 -0.368 0.000 0.749 267 L CB -0.728 40.998 42.059 -0.554 0.000 0.893 267 L HN 0.321 nan 8.230 nan 0.000 0.432 268 A N 0.540 123.251 122.820 -0.181 0.000 2.070 268 A HA -0.192 4.125 4.320 -0.004 0.000 0.220 268 A C 1.974 179.501 177.584 -0.094 0.000 1.159 268 A CA 1.655 53.622 52.037 -0.117 0.000 0.656 268 A CB -0.467 18.475 19.000 -0.096 0.000 0.800 268 A HN 0.677 nan 8.150 nan 0.000 0.453 269 E N -1.832 118.308 120.200 -0.100 0.000 2.476 269 E HA 0.387 4.735 4.350 -0.004 0.000 0.196 269 E C 0.815 177.367 176.600 -0.079 0.000 1.029 269 E CA 0.399 56.753 56.400 -0.077 0.000 0.896 269 E CB -0.218 29.443 29.700 -0.064 0.000 1.012 269 E HN 0.717 nan 8.360 nan 0.000 0.475 270 G N 1.327 110.068 108.800 -0.099 0.000 2.148 270 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.203 270 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.203 270 G C -0.534 174.303 174.900 -0.104 0.000 0.993 270 G CA -0.108 44.937 45.100 -0.092 0.000 0.661 270 G HN 0.286 nan 8.290 nan 0.000 0.518 271 D N 1.459 121.781 120.400 -0.130 0.000 2.382 271 D HA 0.481 5.119 4.640 -0.004 0.000 0.245 271 D C 1.323 177.522 176.300 -0.169 0.000 1.120 271 D CA 0.723 54.641 54.000 -0.137 0.000 0.890 271 D CB 1.355 42.069 40.800 -0.143 0.000 1.201 271 D HN 0.561 nan 8.370 nan 0.000 0.433 272 S N 2.219 117.830 115.700 -0.148 0.000 2.576 272 S HA 0.088 4.556 4.470 -0.004 0.000 0.272 272 S C -1.736 172.740 174.600 -0.207 0.000 1.352 272 S CA -0.895 57.206 58.200 -0.165 0.000 1.021 272 S CB 1.006 64.111 63.200 -0.159 0.000 0.887 272 S HN 0.182 nan 8.310 nan 0.000 0.542 273 P HA -0.107 nan 4.420 nan 0.000 0.215 273 P C 1.396 178.615 177.300 -0.135 0.000 1.153 273 P CA 1.306 64.315 63.100 -0.152 0.000 0.853 273 P CB -0.058 31.622 31.700 -0.033 0.000 0.788 274 Q N -1.228 118.365 119.800 -0.345 0.000 2.096 274 Q HA -0.169 4.169 4.340 -0.004 0.000 0.204 274 Q C 2.401 178.256 176.000 -0.241 0.000 0.982 274 Q CA 1.611 57.004 55.803 -0.683 0.000 0.850 274 Q CB -1.530 26.432 28.738 -1.294 0.000 0.901 274 Q HN 0.267 nan 8.270 nan 0.000 0.422 275 C N -0.014 119.185 119.300 -0.168 0.000 2.440 275 C HA 0.048 4.506 4.460 -0.004 0.000 0.278 275 C C 2.722 177.694 174.990 -0.029 0.000 1.295 275 C CA 0.748 59.727 59.018 -0.064 0.000 1.738 275 C CB -1.136 26.554 27.740 -0.083 0.000 1.987 275 C HN 0.597 nan 8.230 nan 0.000 0.492 276 A N 0.580 123.363 122.820 -0.063 0.000 1.908 276 A HA -0.083 4.235 4.320 -0.004 0.000 0.218 276 A C 2.176 179.841 177.584 0.135 0.000 1.181 276 A CA 1.885 53.902 52.037 -0.034 0.000 0.627 276 A CB -0.695 18.135 19.000 -0.283 0.000 0.818 276 A HN 0.676 nan 8.150 nan 0.000 0.445 277 L N -0.762 120.574 121.223 0.189 0.000 2.017 277 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 277 L C 2.493 179.399 176.870 0.060 0.000 1.073 277 L CA 1.372 56.305 54.840 0.156 0.000 0.745 277 L CB -0.597 41.586 42.059 0.206 0.000 0.894 277 L HN 0.363 nan 8.230 nan 0.000 0.432 278 I N -0.628 119.997 120.570 0.093 0.000 2.208 278 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 278 I C 2.744 178.864 176.117 0.006 0.000 1.097 278 I CA 1.057 62.383 61.300 0.044 0.000 1.363 278 I CB -0.376 37.673 38.000 0.081 0.000 1.051 278 I HN 0.347 nan 8.210 nan 0.000 0.413 279 Q N 0.491 120.302 119.800 0.018 0.000 2.135 279 Q HA -0.185 4.153 4.340 -0.004 0.000 0.204 279 Q C 2.353 178.367 176.000 0.024 0.000 0.981 279 Q CA 1.685 57.498 55.803 0.016 0.000 0.856 279 Q CB -0.460 28.283 28.738 0.009 0.000 0.902 279 Q HN 0.581 nan 8.270 nan 0.000 0.425 280 I N 1.105 121.686 120.570 0.019 0.000 2.163 280 I HA -0.291 3.876 4.170 -0.004 0.000 0.243 280 I C 2.517 178.611 176.117 -0.038 0.000 1.085 280 I CA 1.824 63.132 61.300 0.014 0.000 1.347 280 I CB -0.612 37.372 38.000 -0.026 0.000 1.044 280 I HN 0.302 nan 8.210 nan 0.000 0.408 281 T N -1.732 112.709 114.554 -0.189 0.000 2.929 281 T HA -0.158 4.190 4.350 -0.004 0.000 0.271 281 T C 1.734 176.470 174.700 0.059 0.000 1.085 281 T CA 1.091 63.082 62.100 -0.181 0.000 1.125 281 T CB -0.224 68.516 68.868 -0.213 0.000 0.874 281 T HN 0.318 nan 8.240 nan 0.000 0.494 282 K N 0.003 120.430 120.400 0.045 0.000 2.356 282 K HA 0.274 4.592 4.320 -0.004 0.000 0.195 282 K C 2.392 179.038 176.600 0.077 0.000 1.037 282 K CA 0.194 56.518 56.287 0.061 0.000 1.014 282 K CB 0.302 32.824 32.500 0.035 0.000 0.815 282 K HN 0.281 nan 8.250 nan 0.000 0.507 283 R N -0.252 120.304 120.500 0.094 0.000 2.369 283 R HA 0.172 4.510 4.340 -0.004 0.000 0.210 283 R C -0.227 176.142 176.300 0.116 0.000 0.881 283 R CA -0.036 56.116 56.100 0.087 0.000 1.031 283 R CB 1.103 31.442 30.300 0.065 0.000 1.184 283 R HN -0.139 nan 8.270 nan 0.000 0.581 284 V N 3.188 123.217 119.914 0.192 0.000 2.432 284 V HA 0.146 4.263 4.120 -0.004 0.000 0.275 284 V C -1.657 174.528 176.094 0.152 0.000 1.043 284 V CA -1.521 60.901 62.300 0.204 0.000 0.925 284 V CB 1.611 33.626 31.823 0.321 0.000 0.985 284 V HN -0.038 nan 8.190 nan 0.000 0.466 285 P HA -0.183 nan 4.420 nan 0.000 0.216 285 P C 1.727 178.992 177.300 -0.058 0.000 1.153 285 P CA 1.009 64.114 63.100 0.008 0.000 0.858 285 P CB 0.201 31.895 31.700 -0.009 0.000 0.789 286 I N -1.882 118.573 120.570 -0.192 0.000 2.423 286 I HA -0.202 3.966 4.170 -0.004 0.000 0.254 286 I C 1.479 177.361 176.117 -0.393 0.000 1.151 286 I CA 1.494 62.581 61.300 -0.356 0.000 1.421 286 I CB -0.646 37.034 38.000 -0.534 0.000 1.079 286 I HN -0.187 nan 8.210 nan 0.000 0.431 287 F N -0.268 119.693 119.950 0.018 0.000 2.698 287 F HA 0.177 4.703 4.527 -0.002 0.000 0.295 287 F C 1.401 177.215 175.800 0.024 0.000 1.124 287 F CA -0.090 57.923 58.000 0.022 0.000 1.426 287 F CB -0.962 38.054 39.000 0.027 0.000 1.120 287 F HN 0.043 nan 8.300 nan 0.000 0.583 288 Q N 1.703 121.594 119.800 0.151 0.000 2.239 288 Q HA -0.068 4.270 4.340 -0.004 0.000 0.286 288 Q C 0.243 176.286 176.000 0.072 0.000 1.102 288 Q CA 0.633 56.495 55.803 0.099 0.000 0.936 288 Q CB -0.117 28.658 28.738 0.062 0.000 1.127 288 Q HN 0.313 nan 8.270 nan 0.000 0.380 289 D N 0.967 121.413 120.400 0.076 0.000 3.059 289 D HA -0.250 4.388 4.640 -0.004 0.000 0.213 289 D C -0.558 175.774 176.300 0.053 0.000 1.144 289 D CA 1.243 55.277 54.000 0.057 0.000 0.975 289 D CB -1.249 39.572 40.800 0.036 0.000 1.125 289 D HN 0.742 nan 8.370 nan 0.000 0.412 290 A N 0.325 123.189 122.820 0.073 0.000 2.488 290 A HA 0.526 4.844 4.320 -0.004 0.000 0.249 290 A C 0.883 178.506 177.584 0.066 0.000 1.083 290 A CA 0.576 52.650 52.037 0.063 0.000 0.768 290 A CB 0.588 19.639 19.000 0.085 0.000 1.017 290 A HN 0.378 nan 8.150 nan 0.000 0.496 291 A N 4.634 127.473 122.820 0.033 0.000 2.371 291 A HA 0.605 4.923 4.320 -0.004 0.000 0.257 291 A C -1.971 175.629 177.584 0.027 0.000 1.089 291 A CA -1.333 50.712 52.037 0.014 0.000 0.794 291 A CB -0.326 18.663 19.000 -0.019 0.000 1.029 291 A HN 0.719 nan 8.150 nan 0.000 0.488 292 P HA 0.223 nan 4.420 nan 0.000 0.271 292 P C -2.592 174.697 177.300 -0.018 0.000 1.218 292 P CA -0.924 62.191 63.100 0.024 0.000 0.780 292 P CB -0.241 31.481 31.700 0.037 0.000 0.901 293 P HA 0.083 nan 4.420 nan 0.000 0.272 293 P C -0.555 176.691 177.300 -0.090 0.000 1.223 293 P CA -0.014 63.065 63.100 -0.035 0.000 0.784 293 P CB 0.465 32.154 31.700 -0.019 0.000 0.923 294 V N 3.821 123.687 119.914 -0.078 0.000 2.407 294 V HA 0.300 4.418 4.120 -0.004 0.000 0.278 294 V C 0.592 176.608 176.094 -0.130 0.000 1.037 294 V CA -0.415 61.796 62.300 -0.148 0.000 0.900 294 V CB 0.756 32.485 31.823 -0.156 0.000 0.983 294 V HN 0.354 nan 8.190 nan 0.000 0.459 295 I N 4.793 125.254 120.570 -0.182 0.000 2.355 295 I HA 0.381 4.549 4.170 -0.004 0.000 0.288 295 I C 0.019 176.137 176.117 0.001 0.000 0.999 295 I CA -0.543 60.739 61.300 -0.031 0.000 1.163 295 I CB 0.849 38.839 38.000 -0.016 0.000 1.316 295 I HN 0.579 nan 8.210 nan 0.000 0.454 296 H N 7.294 126.420 119.070 0.093 0.000 2.722 296 H HA 0.471 5.024 4.556 -0.005 0.000 0.328 296 H C -0.209 175.187 175.328 0.112 0.000 1.067 296 H CA 0.024 56.128 56.048 0.094 0.000 1.447 296 H CB 1.559 31.355 29.762 0.056 0.000 1.469 296 H HN 0.550 nan 8.280 nan 0.000 0.544 297 I N -0.689 119.994 120.570 0.188 0.000 2.934 297 I HA 0.405 4.572 4.170 -0.004 0.000 0.306 297 I C 0.708 176.876 176.117 0.085 0.000 1.110 297 I CA -1.229 60.146 61.300 0.125 0.000 1.019 297 I CB 2.473 40.525 38.000 0.088 0.000 1.227 297 I HN 0.222 nan 8.210 nan 0.000 0.434 298 R N 1.630 122.161 120.500 0.052 0.000 2.080 298 R HA 0.165 4.502 4.340 -0.004 0.000 0.222 298 R C 0.588 176.899 176.300 0.018 0.000 1.107 298 R CA 1.263 57.384 56.100 0.035 0.000 0.980 298 R CB -0.206 30.108 30.300 0.024 0.000 0.879 298 R HN 0.919 nan 8.270 nan 0.000 0.439 299 S N -1.712 113.987 115.700 -0.001 0.000 2.638 299 S HA 0.360 4.828 4.470 -0.004 0.000 0.274 299 S C 0.449 175.019 174.600 -0.051 0.000 1.157 299 S CA -0.899 57.291 58.200 -0.017 0.000 0.826 299 S CB 2.588 65.778 63.200 -0.016 0.000 1.139 299 S HN 0.063 nan 8.310 nan 0.000 0.474 300 R N 0.185 120.652 120.500 -0.055 0.000 2.152 300 R HA 0.003 4.340 4.340 -0.004 0.000 0.232 300 R C 2.038 178.269 176.300 -0.115 0.000 1.117 300 R CA 1.711 57.756 56.100 -0.092 0.000 0.981 300 R CB -1.144 29.119 30.300 -0.060 0.000 0.870 300 R HN 0.877 nan 8.270 nan 0.000 0.451 301 G N 0.208 108.960 108.800 -0.079 0.000 2.470 301 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.220 301 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.220 301 G C 0.751 175.598 174.900 -0.089 0.000 1.121 301 G CA 0.759 45.815 45.100 -0.073 0.000 0.766 301 G HN 0.342 nan 8.290 nan 0.000 0.553 302 D N 0.334 120.673 120.400 -0.102 0.000 2.312 302 D HA 0.005 4.643 4.640 -0.004 0.000 0.211 302 D C 1.092 177.278 176.300 -0.189 0.000 0.964 302 D CA 0.252 54.190 54.000 -0.103 0.000 0.877 302 D CB 0.222 40.983 40.800 -0.065 0.000 0.924 302 D HN 0.309 nan 8.370 nan 0.000 0.515 303 I N 2.167 122.552 120.570 -0.309 0.000 2.416 303 I HA 0.111 4.278 4.170 -0.004 0.000 0.288 303 I C -2.070 173.919 176.117 -0.214 0.000 1.051 303 I CA -1.912 59.116 61.300 -0.454 0.000 1.375 303 I CB 0.816 38.425 38.000 -0.652 0.000 1.407 303 I HN -0.363 nan 8.210 nan 0.000 0.516 304 P HA -0.032 nan 4.420 nan 0.000 0.264 304 P C 0.477 177.741 177.300 -0.060 0.000 1.183 304 P CA -0.104 62.958 63.100 -0.063 0.000 0.763 304 P CB 0.438 32.126 31.700 -0.020 0.000 0.807 305 R N 3.264 123.737 120.500 -0.046 0.000 2.120 305 R HA -0.127 4.210 4.340 -0.004 0.000 0.234 305 R C 1.523 177.811 176.300 -0.019 0.000 1.123 305 R CA 1.779 57.857 56.100 -0.037 0.000 0.975 305 R CB -1.168 29.115 30.300 -0.028 0.000 0.866 305 R HN 0.398 nan 8.270 nan 0.000 0.446 306 A N 0.613 123.429 122.820 -0.008 0.000 2.168 306 A HA 0.001 4.319 4.320 -0.004 0.000 0.215 306 A C 1.970 179.567 177.584 0.020 0.000 1.152 306 A CA 0.835 52.878 52.037 0.011 0.000 0.716 306 A CB -0.397 18.614 19.000 0.018 0.000 0.794 306 A HN 0.561 nan 8.150 nan 0.000 0.465 307 C N -1.158 118.150 119.300 0.014 0.000 2.514 307 C HA 0.036 4.493 4.460 -0.004 0.000 0.271 307 C C 2.581 177.581 174.990 0.018 0.000 1.399 307 C CA 0.501 59.537 59.018 0.030 0.000 1.765 307 C CB -1.140 26.635 27.740 0.058 0.000 1.893 307 C HN 0.688 nan 8.230 nan 0.000 0.531 308 Q N 1.529 121.327 119.800 -0.005 0.000 2.135 308 Q HA -0.219 4.119 4.340 -0.004 0.000 0.204 308 Q C 2.215 178.218 176.000 0.005 0.000 0.981 308 Q CA 1.583 57.380 55.803 -0.009 0.000 0.856 308 Q CB -0.077 28.647 28.738 -0.023 0.000 0.902 308 Q HN 0.765 nan 8.270 nan 0.000 0.425 309 K N -0.700 119.704 120.400 0.006 0.000 2.360 309 K HA 0.003 4.321 4.320 -0.004 0.000 0.201 309 K C 1.301 177.901 176.600 -0.000 0.000 1.046 309 K CA 1.363 57.654 56.287 0.006 0.000 0.945 309 K CB 0.135 32.640 32.500 0.008 0.000 0.750 309 K HN -0.106 nan 8.250 nan 0.000 0.464 310 S N 0.748 116.448 115.700 -0.001 0.000 2.556 310 S HA 0.236 4.704 4.470 -0.004 0.000 0.216 310 S C 0.290 174.888 174.600 -0.002 0.000 0.970 310 S CA -0.480 57.703 58.200 -0.028 0.000 0.912 310 S CB -0.008 63.157 63.200 -0.057 0.000 0.790 310 S HN 0.160 nan 8.310 nan 0.000 0.504 311 L N 3.278 124.525 121.223 0.040 0.000 2.371 311 L HA 0.503 4.840 4.340 -0.004 0.000 0.272 311 L C 0.458 177.380 176.870 0.087 0.000 1.124 311 L CA -0.145 54.749 54.840 0.090 0.000 0.816 311 L CB 0.541 42.653 42.059 0.088 0.000 1.129 311 L HN 0.299 nan 8.230 nan 0.000 0.448 312 R N 1.922 122.511 120.500 0.148 0.000 2.690 312 R HA 0.521 4.859 4.340 -0.004 0.000 0.269 312 R C -3.121 173.311 176.300 0.219 0.000 1.037 312 R CA -1.869 54.328 56.100 0.161 0.000 0.877 312 R CB 0.767 31.155 30.300 0.147 0.000 1.255 312 R HN 0.146 nan 8.270 nan 0.000 0.467 313 P HA -0.009 nan 4.420 nan 0.000 0.269 313 P C 0.034 177.386 177.300 0.087 0.000 1.209 313 P CA -0.517 62.645 63.100 0.104 0.000 0.776 313 P CB 0.577 32.316 31.700 0.064 0.000 0.876 314 V N 1.354 121.234 119.914 -0.056 0.000 2.924 314 V HA 0.440 4.558 4.120 -0.004 0.000 0.305 314 V C -1.830 174.060 176.094 -0.341 0.000 1.073 314 V CA -1.283 60.815 62.300 -0.338 0.000 1.098 314 V CB -0.353 31.283 31.823 -0.312 0.000 1.000 314 V HN 0.488 nan 8.190 nan 0.000 0.484 315 P HA 0.498 nan 4.420 nan 0.000 0.284 315 P C -2.282 174.853 177.300 -0.274 0.000 1.292 315 P CA -1.751 61.155 63.100 -0.324 0.000 0.800 315 P CB 0.312 31.811 31.700 -0.335 0.000 1.188 316 P HA -0.085 nan 4.420 nan 0.000 0.214 316 P C 0.670 177.878 177.300 -0.153 0.000 1.163 316 P CA 1.544 64.566 63.100 -0.130 0.000 0.889 316 P CB 0.040 31.691 31.700 -0.081 0.000 0.790 317 S N -0.809 114.791 115.700 -0.167 0.000 2.216 317 S HA 0.315 4.783 4.470 -0.004 0.000 0.156 317 S C -2.681 171.801 174.600 -0.196 0.000 1.665 317 S CA -1.456 56.655 58.200 -0.147 0.000 1.262 317 S CB -0.215 62.937 63.200 -0.081 0.000 1.207 317 S HN -0.110 nan 8.310 nan 0.000 0.427 318 P HA 0.320 nan 4.420 nan 0.000 0.272 318 P C -0.977 176.254 177.300 -0.115 0.000 1.223 318 P CA -0.303 62.520 63.100 -0.463 0.000 0.784 318 P CB 0.638 31.839 31.700 -0.831 0.000 0.923 319 K N 1.648 122.103 120.400 0.092 0.000 2.378 319 K HA 0.367 4.685 4.320 -0.004 0.000 0.252 319 K C 1.325 178.069 176.600 0.240 0.000 0.931 319 K CA -0.763 55.614 56.287 0.150 0.000 0.794 319 K CB 2.031 34.607 32.500 0.127 0.000 1.181 319 K HN 0.253 nan 8.250 nan 0.000 0.425 320 I N 1.370 122.044 120.570 0.173 0.000 2.208 320 I HA -0.315 3.853 4.170 -0.004 0.000 0.245 320 I C 1.612 177.786 176.117 0.096 0.000 1.097 320 I CA 1.619 63.005 61.300 0.144 0.000 1.363 320 I CB -0.230 37.863 38.000 0.154 0.000 1.051 320 I HN 0.735 nan 8.210 nan 0.000 0.413 321 D N 0.667 121.132 120.400 0.109 0.000 2.378 321 D HA -0.140 4.498 4.640 -0.004 0.000 0.227 321 D C 1.698 178.035 176.300 0.062 0.000 1.012 321 D CA 0.668 54.713 54.000 0.075 0.000 0.905 321 D CB -0.290 40.566 40.800 0.093 0.000 0.895 321 D HN 0.324 nan 8.370 nan 0.000 0.532 322 R N -0.911 119.645 120.500 0.094 0.000 2.437 322 R HA 0.384 4.722 4.340 -0.004 0.000 0.257 322 R C 0.938 177.212 176.300 -0.044 0.000 0.927 322 R CA 0.401 56.546 56.100 0.075 0.000 1.078 322 R CB 0.990 31.389 30.300 0.165 0.000 1.161 322 R HN 0.292 nan 8.270 nan 0.000 0.529 323 G N 0.269 109.022 108.800 -0.079 0.000 2.205 323 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.180 323 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.180 323 G C -0.585 174.111 174.900 -0.340 0.000 1.004 323 G CA -0.783 44.167 45.100 -0.250 0.000 0.670 323 G HN 0.222 nan 8.290 nan 0.000 0.496 324 W N 1.498 122.765 121.300 -0.055 0.000 2.507 324 W HA 0.548 5.206 4.660 -0.002 0.000 0.334 324 W C 1.345 177.816 176.519 -0.081 0.000 1.165 324 W CA -0.498 56.809 57.345 -0.064 0.000 1.460 324 W CB 1.001 30.433 29.460 -0.047 0.000 1.404 324 W HN -0.029 nan 8.180 nan 0.000 0.435 325 V N 3.000 122.935 119.914 0.035 0.000 2.307 325 V HA -0.188 3.929 4.120 -0.004 0.000 0.245 325 V C 1.074 177.151 176.094 -0.029 0.000 1.045 325 V CA 1.563 63.845 62.300 -0.030 0.000 1.024 325 V CB -0.741 31.022 31.823 -0.100 0.000 0.651 325 V HN 0.749 nan 8.190 nan 0.000 0.449 326 C N -3.103 116.156 119.300 -0.069 0.000 3.306 326 C HA 0.744 5.202 4.460 -0.004 0.000 0.335 326 C C -0.996 173.850 174.990 -0.240 0.000 1.382 326 C CA -1.043 57.855 59.018 -0.199 0.000 1.254 326 C CB 1.181 28.693 27.740 -0.381 0.000 1.555 326 C HN -0.049 nan 8.230 nan 0.000 0.463 327 V N 1.523 121.256 119.914 -0.301 0.000 2.444 327 V HA 0.506 4.624 4.120 -0.004 0.000 0.294 327 V C -0.649 175.238 176.094 -0.345 0.000 1.022 327 V CA -0.023 62.135 62.300 -0.236 0.000 0.850 327 V CB 1.249 32.986 31.823 -0.144 0.000 0.992 327 V HN 0.749 nan 8.190 nan 0.000 0.426 328 F N 3.244 123.179 119.950 -0.024 0.000 2.410 328 F HA 0.530 5.055 4.527 -0.002 0.000 0.348 328 F C 0.468 176.218 175.800 -0.082 0.000 1.106 328 F CA -0.018 57.953 58.000 -0.048 0.000 1.163 328 F CB 1.129 40.121 39.000 -0.012 0.000 1.129 328 F HN 0.432 nan 8.300 nan 0.000 0.516 329 Q N 4.130 123.947 119.800 0.029 0.000 2.330 329 Q HA 0.520 4.858 4.340 -0.004 0.000 0.269 329 Q C -1.138 174.882 176.000 0.034 0.000 1.022 329 Q CA -0.651 55.126 55.803 -0.042 0.000 0.796 329 Q CB 1.439 30.034 28.738 -0.238 0.000 1.271 329 Q HN 0.681 nan 8.270 nan 0.000 0.450 330 L N 2.558 123.815 121.223 0.056 0.000 2.479 330 L HA 0.152 4.489 4.340 -0.004 0.000 0.248 330 L C 1.426 178.346 176.870 0.084 0.000 1.205 330 L CA -0.098 54.782 54.840 0.066 0.000 0.817 330 L CB 0.430 42.516 42.059 0.044 0.000 1.162 330 L HN 0.801 nan 8.230 nan 0.000 0.486 331 Q N 0.301 120.144 119.800 0.073 0.000 2.170 331 Q HA -0.194 4.144 4.340 -0.004 0.000 0.203 331 Q C 0.954 176.988 176.000 0.058 0.000 0.976 331 Q CA 1.591 57.437 55.803 0.071 0.000 0.858 331 Q CB -0.067 28.700 28.738 0.049 0.000 0.907 331 Q HN 0.713 nan 8.270 nan 0.000 0.433 332 D N -1.482 118.945 120.400 0.044 0.000 2.336 332 D HA 0.036 4.673 4.640 -0.004 0.000 0.229 332 D C 1.060 177.381 176.300 0.035 0.000 1.061 332 D CA 0.795 54.815 54.000 0.034 0.000 0.875 332 D CB 0.055 40.870 40.800 0.025 0.000 0.904 332 D HN 0.294 nan 8.370 nan 0.000 0.525 333 G N 0.194 109.022 108.800 0.047 0.000 2.199 333 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.254 333 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.254 333 G C 0.265 175.180 174.900 0.025 0.000 0.982 333 G CA 0.145 45.270 45.100 0.041 0.000 0.632 333 G HN 0.472 nan 8.290 nan 0.000 0.529 334 K N 1.720 122.135 120.400 0.026 0.000 2.436 334 K HA 0.425 4.743 4.320 -0.004 0.000 0.275 334 K C 0.765 177.380 176.600 0.025 0.000 0.999 334 K CA 1.074 57.374 56.287 0.022 0.000 0.980 334 K CB 0.433 32.948 32.500 0.024 0.000 0.919 334 K HN 0.460 nan 8.250 nan 0.000 0.484 335 T N -0.168 114.400 114.554 0.023 0.000 2.908 335 T HA 0.663 5.011 4.350 -0.004 0.000 0.290 335 T C -0.722 174.016 174.700 0.065 0.000 1.034 335 T CA -1.094 61.026 62.100 0.033 0.000 1.010 335 T CB 0.953 69.817 68.868 -0.006 0.000 1.068 335 T HN 0.221 nan 8.240 nan 0.000 0.481 336 L N 1.320 122.614 121.223 0.118 0.000 2.409 336 L HA 0.737 5.075 4.340 -0.004 0.000 0.272 336 L C 0.574 177.567 176.870 0.206 0.000 0.980 336 L CA -0.571 54.370 54.840 0.168 0.000 0.826 336 L CB 2.093 44.275 42.059 0.205 0.000 1.268 336 L HN 1.076 nan 8.230 nan 0.000 0.407 337 G N 1.819 110.751 108.800 0.220 0.000 2.412 337 G HA2 0.602 4.559 3.960 -0.004 0.000 0.318 337 G HA3 0.602 4.559 3.960 -0.004 0.000 0.318 337 G C -1.461 173.628 174.900 0.315 0.000 1.146 337 G CA -0.469 44.808 45.100 0.295 0.000 0.882 337 G HN 0.430 nan 8.290 nan 0.000 0.501 338 L N 1.073 122.436 121.223 0.233 0.000 2.280 338 L HA 0.683 5.021 4.340 -0.004 0.000 0.287 338 L C -0.319 176.530 176.870 -0.034 0.000 1.023 338 L CA -1.011 53.897 54.840 0.114 0.000 0.819 338 L CB 1.442 43.558 42.059 0.094 0.000 1.212 338 L HN 0.385 nan 8.230 nan 0.000 0.420 339 K N 5.167 125.431 120.400 -0.227 0.000 2.450 339 K HA 0.587 4.904 4.320 -0.004 0.000 0.257 339 K C -0.595 175.763 176.600 -0.404 0.000 0.953 339 K CA -0.574 55.373 56.287 -0.567 0.000 0.844 339 K CB 0.779 32.681 32.500 -0.996 0.000 1.103 339 K HN 0.577 nan 8.250 nan 0.000 0.429 340 I N 0.000 120.325 120.570 -0.408 0.000 2.984 340 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 340 I CA 0.000 61.084 61.300 -0.359 0.000 1.566 340 I CB 0.000 37.677 38.000 -0.538 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494