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 3l29_1_A DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PAIDAGWVCV 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 0.000 176.279 176.300 -0.036 0.000 2.045 218 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 218 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 219 I N 1.945 122.480 120.570 -0.057 0.000 2.683 219 I HA 0.117 4.287 4.170 -0.002 0.000 0.286 219 I C 0.525 176.601 176.117 -0.068 0.000 1.175 219 I CA 0.610 61.852 61.300 -0.096 0.000 1.429 219 I CB 0.238 38.130 38.000 -0.181 0.000 1.371 219 I HN 0.399 nan 8.210 nan 0.000 0.569 220 S N 5.795 121.456 115.700 -0.065 0.000 2.713 220 S HA 0.593 5.062 4.470 -0.002 0.000 0.283 220 S C 1.046 175.614 174.600 -0.055 0.000 1.161 220 S CA -0.258 57.915 58.200 -0.046 0.000 0.999 220 S CB 1.679 64.859 63.200 -0.032 0.000 1.039 220 S HN 0.810 nan 8.310 nan 0.000 0.548 221 A N 1.207 124.003 122.820 -0.040 0.000 1.908 221 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 221 A C 2.147 179.695 177.584 -0.061 0.000 1.181 221 A CA 1.873 53.882 52.037 -0.045 0.000 0.627 221 A CB -0.990 17.995 19.000 -0.025 0.000 0.818 221 A HN 0.939 nan 8.150 nan 0.000 0.445 222 K N -0.553 119.824 120.400 -0.039 0.000 2.026 222 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 222 K C 1.495 178.067 176.600 -0.048 0.000 1.048 222 K CA 1.720 57.990 56.287 -0.028 0.000 0.929 222 K CB -0.259 32.241 32.500 0.001 0.000 0.713 222 K HN 0.379 nan 8.250 nan 0.000 0.439 223 D N 0.895 121.264 120.400 -0.052 0.000 2.106 223 D HA -0.202 4.438 4.640 -0.002 0.000 0.191 223 D C 1.872 178.114 176.300 -0.098 0.000 0.997 223 D CA 1.035 54.997 54.000 -0.063 0.000 0.834 223 D CB -0.239 40.511 40.800 -0.083 0.000 0.956 223 D HN 0.157 nan 8.370 nan 0.000 0.448 224 L N 0.944 122.089 121.223 -0.130 0.000 2.093 224 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 224 L C 2.241 178.967 176.870 -0.241 0.000 1.085 224 L CA 1.447 56.189 54.840 -0.163 0.000 0.755 224 L CB -0.253 41.722 42.059 -0.141 0.000 0.904 224 L HN -0.124 nan 8.230 nan 0.000 0.435 225 R N -0.449 119.884 120.500 -0.278 0.000 2.083 225 R HA -0.162 4.177 4.340 -0.002 0.000 0.237 225 R C 2.044 177.979 176.300 -0.608 0.000 1.137 225 R CA 1.630 57.404 56.100 -0.543 0.000 0.951 225 R CB -0.549 29.485 30.300 -0.443 0.000 0.851 225 R HN 0.486 nan 8.270 nan 0.000 0.434 226 N N 0.801 119.370 118.700 -0.219 0.000 2.120 226 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 226 N C 1.922 177.456 175.510 0.041 0.000 1.024 226 N CA 1.162 54.212 53.050 0.001 0.000 0.852 226 N CB -0.226 38.306 38.487 0.075 0.000 1.003 226 N HN 0.219 nan 8.380 nan 0.000 0.424 227 I N 1.066 121.641 120.570 0.009 0.000 2.163 227 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 227 I C 2.302 178.545 176.117 0.209 0.000 1.085 227 I CA 1.183 62.562 61.300 0.133 0.000 1.347 227 I CB -0.129 37.951 38.000 0.134 0.000 1.044 227 I HN 0.090 nan 8.210 nan 0.000 0.408 228 M N -0.993 118.540 119.600 -0.112 0.000 2.099 228 M HA -0.222 4.258 4.480 -0.002 0.000 0.262 228 M C 2.387 178.742 176.300 0.092 0.000 1.067 228 M CA 1.829 56.977 55.300 -0.252 0.000 1.124 228 M CB -0.511 31.705 32.600 -0.640 0.000 1.353 228 M HN 0.126 nan 8.290 nan 0.000 0.410 229 Y N 0.793 121.118 120.300 0.041 0.000 2.193 229 Y HA -0.249 4.300 4.550 -0.002 0.000 0.285 229 Y C 2.052 178.031 175.900 0.131 0.000 1.166 229 Y CA 1.046 59.197 58.100 0.086 0.000 1.181 229 Y CB -1.241 37.311 38.460 0.153 0.000 0.976 229 Y HN 0.273 nan 8.280 nan 0.000 0.520 230 D N -1.760 118.807 120.400 0.278 0.000 2.378 230 D HA -0.073 4.566 4.640 -0.002 0.000 0.227 230 D C 1.260 177.551 176.300 -0.014 0.000 1.012 230 D CA 0.975 55.047 54.000 0.120 0.000 0.905 230 D CB -0.268 40.561 40.800 0.048 0.000 0.895 230 D HN 0.494 nan 8.370 nan 0.000 0.532 231 H N -1.250 117.921 119.070 0.168 0.000 2.740 231 H HA 0.307 4.862 4.556 -0.002 0.000 0.265 231 H C 0.296 175.676 175.328 0.087 0.000 0.978 231 H CA -0.094 56.038 56.048 0.140 0.000 1.198 231 H CB 0.710 30.611 29.762 0.232 0.000 1.467 231 H HN -0.021 nan 8.280 nan 0.000 0.511 232 L N 3.354 124.685 121.223 0.181 0.000 2.312 232 L HA 0.318 4.657 4.340 -0.002 0.000 0.281 232 L C -2.073 174.877 176.870 0.134 0.000 1.070 232 L CA -2.126 52.757 54.840 0.072 0.000 0.805 232 L CB 1.146 43.125 42.059 -0.134 0.000 1.174 232 L HN 0.020 nan 8.230 nan 0.000 0.434 233 P HA 0.348 nan 4.420 nan 0.000 0.279 233 P C 0.103 177.545 177.300 0.237 0.000 1.252 233 P CA 0.189 63.373 63.100 0.139 0.000 0.811 233 P CB 1.472 33.220 31.700 0.080 0.000 1.035 234 G N 0.853 109.773 108.800 0.201 0.000 2.693 234 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.226 234 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.226 234 G C -1.540 173.505 174.900 0.242 0.000 1.354 234 G CA -0.217 45.009 45.100 0.211 0.000 0.873 234 G HN 0.685 nan 8.290 nan 0.000 0.562 235 F N 0.103 119.968 119.950 -0.142 0.000 2.604 235 F HA 0.566 5.092 4.527 -0.001 0.000 0.316 235 F C 0.733 176.264 175.800 -0.449 0.000 1.136 235 F CA 0.967 58.685 58.000 -0.469 0.000 0.989 235 F CB 1.477 40.329 39.000 -0.246 0.000 1.258 235 F HN 2.378 nan 8.300 nan 0.000 0.451 236 G N 3.370 111.384 108.800 -1.309 0.000 2.249 236 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.273 236 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.273 236 G C 0.147 174.915 174.900 -0.221 0.000 1.036 236 G CA 0.576 45.240 45.100 -0.727 0.000 0.824 236 G HN 1.243 nan 8.290 nan 0.000 0.504 237 T N -3.743 110.818 114.554 0.013 0.000 2.788 237 T HA 0.699 5.048 4.350 -0.002 0.000 0.280 237 T C 1.847 176.639 174.700 0.153 0.000 0.984 237 T CA 0.447 62.658 62.100 0.185 0.000 0.972 237 T CB 1.482 70.574 68.868 0.374 0.000 1.039 237 T HN 1.347 nan 8.240 nan 0.000 0.530 238 A N 0.019 122.865 122.820 0.045 0.000 1.972 238 A HA 0.100 4.419 4.320 -0.002 0.000 0.219 238 A C 1.903 179.399 177.584 -0.147 0.000 1.169 238 A CA 1.020 53.002 52.037 -0.093 0.000 0.635 238 A CB -1.191 17.659 19.000 -0.249 0.000 0.810 238 A HN 0.787 nan 8.150 nan 0.000 0.446 239 F N -0.507 119.472 119.950 0.049 0.000 2.234 239 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 239 F C 2.285 178.079 175.800 -0.010 0.000 1.087 239 F CA 1.700 59.695 58.000 -0.009 0.000 1.340 239 F CB -0.650 38.322 39.000 -0.047 0.000 1.031 239 F HN 0.331 nan 8.300 nan 0.000 0.500 240 H N -1.256 117.944 119.070 0.216 0.000 2.357 240 H HA -0.167 4.388 4.556 -0.002 0.000 0.301 240 H C 2.149 177.593 175.328 0.194 0.000 1.082 240 H CA 1.665 57.838 56.048 0.208 0.000 1.342 240 H CB -0.261 29.477 29.762 -0.041 0.000 1.389 240 H HN 0.091 nan 8.280 nan 0.000 0.511 241 Q N 0.603 120.526 119.800 0.205 0.000 2.084 241 Q HA -0.119 4.221 4.340 -0.002 0.000 0.202 241 Q C 2.211 178.255 176.000 0.073 0.000 0.978 241 Q CA 1.130 57.010 55.803 0.129 0.000 0.844 241 Q CB -0.421 28.378 28.738 0.101 0.000 0.898 241 Q HN 0.448 nan 8.270 nan 0.000 0.426 242 L N -0.685 120.554 121.223 0.027 0.000 2.046 242 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 242 L C 2.031 178.894 176.870 -0.011 0.000 1.077 242 L CA 1.424 56.249 54.840 -0.024 0.000 0.747 242 L CB -0.689 41.324 42.059 -0.076 0.000 0.896 242 L HN 0.137 nan 8.230 nan 0.000 0.432 243 V N 0.089 120.018 119.914 0.026 0.000 2.252 243 V HA -0.402 3.717 4.120 -0.002 0.000 0.249 243 V C 2.604 178.666 176.094 -0.053 0.000 1.056 243 V CA 2.382 64.645 62.300 -0.063 0.000 1.022 243 V CB -0.874 30.880 31.823 -0.116 0.000 0.641 243 V HN 0.627 nan 8.190 nan 0.000 0.445 244 Q N -0.679 119.154 119.800 0.056 0.000 2.135 244 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 244 Q C 2.258 178.281 176.000 0.039 0.000 0.981 244 Q CA 1.781 57.621 55.803 0.062 0.000 0.856 244 Q CB -0.431 28.390 28.738 0.139 0.000 0.902 244 Q HN 0.565 nan 8.270 nan 0.000 0.425 245 V N 0.897 120.831 119.914 0.034 0.000 2.323 245 V HA -0.216 3.903 4.120 -0.002 0.000 0.244 245 V C 2.131 178.288 176.094 0.105 0.000 1.041 245 V CA 1.400 63.729 62.300 0.048 0.000 1.025 245 V CB -0.359 31.477 31.823 0.021 0.000 0.656 245 V HN 0.329 nan 8.190 nan 0.000 0.451 246 I N -0.520 120.087 120.570 0.062 0.000 2.226 246 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 246 I C 2.489 178.704 176.117 0.164 0.000 1.100 246 I CA 1.513 62.896 61.300 0.139 0.000 1.374 246 I CB -0.329 37.630 38.000 -0.069 0.000 1.057 246 I HN 0.369 nan 8.210 nan 0.000 0.413 247 C N 0.325 119.649 119.300 0.040 0.000 2.440 247 C HA -0.126 4.333 4.460 -0.002 0.000 0.278 247 C C 2.785 177.791 174.990 0.026 0.000 1.295 247 C CA 0.780 59.803 59.018 0.007 0.000 1.738 247 C CB -0.785 26.917 27.740 -0.065 0.000 1.987 247 C HN 0.440 nan 8.230 nan 0.000 0.492 248 K N 1.309 121.732 120.400 0.038 0.000 2.001 248 K HA -0.021 4.298 4.320 -0.002 0.000 0.208 248 K C 1.802 178.419 176.600 0.028 0.000 1.048 248 K CA 1.586 57.892 56.287 0.031 0.000 0.932 248 K CB -0.648 31.873 32.500 0.036 0.000 0.715 248 K HN 0.413 nan 8.250 nan 0.000 0.437 249 L N 0.106 121.363 121.223 0.056 0.000 2.083 249 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 249 L C 2.472 179.309 176.870 -0.055 0.000 1.083 249 L CA 1.380 56.218 54.840 -0.004 0.000 0.752 249 L CB -0.925 41.137 42.059 0.006 0.000 0.899 249 L HN 0.530 nan 8.230 nan 0.000 0.433 250 G N -0.051 108.760 108.800 0.018 0.000 2.459 250 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 250 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 250 G C 1.636 176.529 174.900 -0.012 0.000 1.183 250 G CA 0.969 46.074 45.100 0.008 0.000 0.776 250 G HN 0.268 nan 8.290 nan 0.000 0.552 251 K N 0.192 120.590 120.400 -0.004 0.000 2.020 251 K HA -0.173 4.146 4.320 -0.002 0.000 0.212 251 K C 1.937 178.526 176.600 -0.019 0.000 1.050 251 K CA 1.854 58.135 56.287 -0.010 0.000 0.929 251 K CB -0.214 32.282 32.500 -0.006 0.000 0.714 251 K HN 0.147 nan 8.250 nan 0.000 0.443 252 D N -0.279 120.107 120.400 -0.024 0.000 2.312 252 D HA -0.035 4.604 4.640 -0.002 0.000 0.211 252 D C 0.879 177.154 176.300 -0.042 0.000 0.964 252 D CA 0.741 54.723 54.000 -0.029 0.000 0.877 252 D CB 0.290 41.074 40.800 -0.027 0.000 0.924 252 D HN 0.045 nan 8.370 nan 0.000 0.515 253 S N 0.051 115.716 115.700 -0.057 0.000 2.602 253 S HA 0.067 4.537 4.470 -0.002 0.000 0.240 253 S C 0.168 174.739 174.600 -0.048 0.000 0.992 253 S CA -0.460 57.700 58.200 -0.066 0.000 0.971 253 S CB 0.025 63.158 63.200 -0.111 0.000 0.855 253 S HN 0.182 nan 8.310 nan 0.000 0.481 254 N N 1.027 119.708 118.700 -0.032 0.000 2.721 254 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 254 N C -0.206 175.296 175.510 -0.014 0.000 1.072 254 N CA 0.788 53.826 53.050 -0.019 0.000 0.710 254 N CB -1.152 37.325 38.487 -0.017 0.000 0.993 254 N HN 0.253 nan 8.380 nan 0.000 0.547 255 S N -0.279 115.412 115.700 -0.015 0.000 2.650 255 S HA 0.265 4.734 4.470 -0.002 0.000 0.240 255 S C 1.736 176.354 174.600 0.030 0.000 1.007 255 S CA -0.514 57.686 58.200 -0.000 0.000 0.984 255 S CB 0.616 63.799 63.200 -0.027 0.000 0.910 255 S HN 0.249 nan 8.310 nan 0.000 0.509 256 L N 1.448 122.685 121.223 0.023 0.000 2.079 256 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 256 L C 2.538 179.447 176.870 0.066 0.000 1.081 256 L CA 1.410 56.271 54.840 0.034 0.000 0.752 256 L CB -0.435 41.626 42.059 0.003 0.000 0.896 256 L HN 0.378 nan 8.230 nan 0.000 0.433 257 D N 0.598 121.033 120.400 0.057 0.000 2.092 257 D HA -0.236 4.403 4.640 -0.002 0.000 0.193 257 D C 2.148 178.516 176.300 0.112 0.000 0.994 257 D CA 1.472 55.524 54.000 0.087 0.000 0.828 257 D CB 0.126 40.961 40.800 0.059 0.000 0.963 257 D HN 0.218 nan 8.370 nan 0.000 0.450 258 I N 1.167 121.785 120.570 0.080 0.000 2.286 258 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 258 I C 2.317 178.494 176.117 0.099 0.000 1.115 258 I CA 0.842 62.188 61.300 0.076 0.000 1.392 258 I CB -0.400 37.634 38.000 0.057 0.000 1.065 258 I HN 0.099 nan 8.210 nan 0.000 0.418 259 I N -0.411 120.231 120.570 0.121 0.000 2.202 259 I HA -0.337 3.832 4.170 -0.002 0.000 0.242 259 I C 2.631 178.841 176.117 0.155 0.000 1.091 259 I CA 1.653 63.037 61.300 0.140 0.000 1.368 259 I CB -0.736 37.350 38.000 0.143 0.000 1.058 259 I HN 0.368 nan 8.210 nan 0.000 0.410 260 H N 1.292 120.398 119.070 0.060 0.000 2.319 260 H HA -0.218 4.337 4.556 -0.002 0.000 0.299 260 H C 2.213 177.614 175.328 0.121 0.000 1.092 260 H CA 1.840 57.939 56.048 0.084 0.000 1.302 260 H CB 0.221 30.011 29.762 0.048 0.000 1.373 260 H HN 0.360 nan 8.280 nan 0.000 0.497 261 A N 1.259 124.081 122.820 0.003 0.000 1.933 261 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 261 A C 2.334 179.887 177.584 -0.052 0.000 1.175 261 A CA 1.564 53.562 52.037 -0.066 0.000 0.628 261 A CB -0.282 18.724 19.000 0.011 0.000 0.814 261 A HN 0.484 nan 8.150 nan 0.000 0.444 262 E N -1.076 119.134 120.200 0.017 0.000 2.072 262 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 262 E C 1.767 178.377 176.600 0.016 0.000 0.985 262 E CA 1.021 57.434 56.400 0.022 0.000 0.801 262 E CB -0.448 29.289 29.700 0.063 0.000 0.750 262 E HN 0.681 nan 8.360 nan 0.000 0.452 263 F N 2.495 122.373 119.950 -0.120 0.000 2.075 263 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 263 F C 2.352 178.029 175.800 -0.206 0.000 1.113 263 F CA 1.517 59.425 58.000 -0.153 0.000 1.218 263 F CB -0.098 38.822 39.000 -0.133 0.000 0.984 263 F HN -0.077 nan 8.300 nan 0.000 0.472 264 Q N 0.458 120.101 119.800 -0.262 0.000 2.124 264 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 264 Q C 2.494 178.332 176.000 -0.270 0.000 0.977 264 Q CA 1.554 57.155 55.803 -0.337 0.000 0.850 264 Q CB -1.132 27.416 28.738 -0.317 0.000 0.901 264 Q HN 0.554 nan 8.270 nan 0.000 0.429 265 A N 0.359 123.063 122.820 -0.193 0.000 1.898 265 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 265 A C 2.477 179.967 177.584 -0.157 0.000 1.181 265 A CA 1.626 53.580 52.037 -0.139 0.000 0.620 265 A CB -0.452 18.495 19.000 -0.088 0.000 0.819 265 A HN 0.306 nan 8.150 nan 0.000 0.442 266 S N 0.019 115.604 115.700 -0.191 0.000 2.356 266 S HA -0.106 4.363 4.470 -0.002 0.000 0.223 266 S C 1.842 176.295 174.600 -0.244 0.000 1.032 266 S CA 1.467 59.550 58.200 -0.194 0.000 1.005 266 S CB -0.481 62.602 63.200 -0.196 0.000 0.867 266 S HN 0.517 nan 8.310 nan 0.000 0.449 267 L N 1.091 122.090 121.223 -0.372 0.000 2.042 267 L HA -0.156 4.184 4.340 -0.002 0.000 0.210 267 L C 2.771 179.519 176.870 -0.202 0.000 1.076 267 L CA 1.326 55.959 54.840 -0.346 0.000 0.749 267 L CB -0.747 41.012 42.059 -0.500 0.000 0.893 267 L HN 0.331 nan 8.230 nan 0.000 0.432 268 A N -0.539 122.174 122.820 -0.178 0.000 2.015 268 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 268 A C 2.153 179.682 177.584 -0.091 0.000 1.163 268 A CA 1.338 53.307 52.037 -0.113 0.000 0.646 268 A CB -0.370 18.571 19.000 -0.098 0.000 0.806 268 A HN 0.441 nan 8.150 nan 0.000 0.448 269 E N -1.791 118.348 120.200 -0.101 0.000 2.208 269 E HA 0.087 4.437 4.350 -0.002 0.000 0.193 269 E C 1.292 177.847 176.600 -0.074 0.000 0.988 269 E CA 0.564 56.916 56.400 -0.079 0.000 0.828 269 E CB -0.105 29.546 29.700 -0.081 0.000 0.763 269 E HN 0.761 nan 8.360 nan 0.000 0.478 270 G N 1.500 110.246 108.800 -0.090 0.000 2.168 270 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.197 270 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.197 270 G C -0.251 174.597 174.900 -0.087 0.000 0.997 270 G CA -0.097 44.956 45.100 -0.078 0.000 0.658 270 G HN 0.123 nan 8.290 nan 0.000 0.513 271 D N 1.464 121.798 120.400 -0.110 0.000 2.372 271 D HA 0.469 5.108 4.640 -0.002 0.000 0.243 271 D C 1.340 177.559 176.300 -0.136 0.000 1.121 271 D CA 0.783 54.715 54.000 -0.114 0.000 0.898 271 D CB 1.330 42.056 40.800 -0.124 0.000 1.202 271 D HN 0.541 nan 8.370 nan 0.000 0.428 272 S N 1.838 117.467 115.700 -0.118 0.000 2.579 272 S HA 0.117 4.586 4.470 -0.002 0.000 0.275 272 S C -1.662 172.837 174.600 -0.168 0.000 1.345 272 S CA -0.941 57.181 58.200 -0.130 0.000 1.031 272 S CB 1.303 64.428 63.200 -0.124 0.000 0.892 272 S HN 0.253 nan 8.310 nan 0.000 0.529 273 P HA -0.132 nan 4.420 nan 0.000 0.216 273 P C 1.172 178.415 177.300 -0.096 0.000 1.150 273 P CA 1.267 64.300 63.100 -0.112 0.000 0.837 273 P CB -0.017 31.697 31.700 0.023 0.000 0.786 274 Q N -0.391 119.225 119.800 -0.306 0.000 2.030 274 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 274 Q C 2.531 178.423 176.000 -0.181 0.000 0.986 274 Q CA 1.962 57.410 55.803 -0.592 0.000 0.843 274 Q CB -1.551 26.594 28.738 -0.988 0.000 0.904 274 Q HN 0.222 nan 8.270 nan 0.000 0.420 275 C N 0.137 119.360 119.300 -0.127 0.000 2.425 275 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 275 C C 2.806 177.781 174.990 -0.025 0.000 1.280 275 C CA 0.545 59.535 59.018 -0.047 0.000 1.744 275 C CB -1.377 26.326 27.740 -0.061 0.000 1.989 275 C HN 0.645 nan 8.230 nan 0.000 0.491 276 A N 0.312 123.101 122.820 -0.051 0.000 1.902 276 A HA -0.110 4.210 4.320 -0.002 0.000 0.217 276 A C 2.112 179.763 177.584 0.111 0.000 1.181 276 A CA 1.463 53.488 52.037 -0.021 0.000 0.623 276 A CB -0.555 18.331 19.000 -0.190 0.000 0.818 276 A HN 0.621 nan 8.150 nan 0.000 0.443 277 L N -0.434 120.880 121.223 0.152 0.000 2.056 277 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 277 L C 2.316 179.209 176.870 0.038 0.000 1.078 277 L CA 0.644 55.556 54.840 0.120 0.000 0.749 277 L CB -0.397 41.763 42.059 0.168 0.000 0.901 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 I N -0.533 120.081 120.570 0.074 0.000 2.315 278 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 278 I C 2.604 178.713 176.117 -0.013 0.000 1.117 278 I CA 1.133 62.448 61.300 0.025 0.000 1.404 278 I CB -1.092 36.950 38.000 0.069 0.000 1.071 278 I HN 0.350 nan 8.210 nan 0.000 0.419 279 Q N 0.556 120.357 119.800 0.002 0.000 2.135 279 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 279 Q C 2.410 178.409 176.000 -0.001 0.000 0.981 279 Q CA 1.351 57.154 55.803 -0.001 0.000 0.856 279 Q CB -0.418 28.318 28.738 -0.004 0.000 0.902 279 Q HN 0.499 nan 8.270 nan 0.000 0.425 280 I N 0.879 121.442 120.570 -0.012 0.000 2.151 280 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 280 I C 2.420 178.478 176.117 -0.098 0.000 1.080 280 I CA 1.883 63.167 61.300 -0.026 0.000 1.339 280 I CB -0.513 37.454 38.000 -0.056 0.000 1.039 280 I HN 0.310 nan 8.210 nan 0.000 0.409 281 T N -1.894 112.510 114.554 -0.249 0.000 2.962 281 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 281 T C 1.737 176.442 174.700 0.009 0.000 1.088 281 T CA 1.107 63.020 62.100 -0.313 0.000 1.127 281 T CB -0.178 68.504 68.868 -0.309 0.000 0.883 281 T HN 0.306 nan 8.240 nan 0.000 0.493 282 K N 0.093 120.503 120.400 0.018 0.000 2.308 282 K HA 0.293 4.612 4.320 -0.002 0.000 0.197 282 K C 2.398 179.042 176.600 0.073 0.000 1.049 282 K CA 0.240 56.558 56.287 0.052 0.000 0.991 282 K CB 0.300 32.816 32.500 0.027 0.000 0.836 282 K HN 0.245 nan 8.250 nan 0.000 0.500 283 R N -0.090 120.457 120.500 0.079 0.000 2.335 283 R HA 0.181 4.520 4.340 -0.002 0.000 0.210 283 R C -0.355 176.008 176.300 0.105 0.000 0.892 283 R CA -0.030 56.115 56.100 0.075 0.000 1.048 283 R CB 1.072 31.401 30.300 0.049 0.000 1.067 283 R HN -0.138 nan 8.270 nan 0.000 0.524 284 V N 3.711 123.735 119.914 0.182 0.000 2.350 284 V HA 0.157 4.276 4.120 -0.002 0.000 0.276 284 V C -1.567 174.632 176.094 0.175 0.000 1.028 284 V CA -1.527 60.895 62.300 0.203 0.000 0.860 284 V CB 1.673 33.680 31.823 0.307 0.000 0.990 284 V HN 0.026 nan 8.190 nan 0.000 0.453 285 P HA -0.133 nan 4.420 nan 0.000 0.225 285 P C 1.591 178.862 177.300 -0.048 0.000 1.148 285 P CA 0.969 64.083 63.100 0.024 0.000 0.779 285 P CB 0.124 31.828 31.700 0.006 0.000 0.780 286 I N -5.123 115.344 120.570 -0.172 0.000 2.700 286 I HA -0.153 4.016 4.170 -0.002 0.000 0.261 286 I C 1.250 177.093 176.117 -0.458 0.000 1.219 286 I CA 1.509 62.594 61.300 -0.359 0.000 1.463 286 I CB -1.029 36.659 38.000 -0.520 0.000 1.092 286 I HN -0.261 nan 8.210 nan 0.000 0.452 287 F N 1.263 121.218 119.950 0.009 0.000 2.776 287 F HA 0.267 4.792 4.527 -0.002 0.000 0.300 287 F C 1.179 176.989 175.800 0.015 0.000 1.116 287 F CA -0.300 57.708 58.000 0.012 0.000 1.375 287 F CB -0.456 38.553 39.000 0.015 0.000 1.109 287 F HN 0.045 nan 8.300 nan 0.000 0.585 288 Q N 1.846 121.721 119.800 0.125 0.000 2.242 288 Q HA -0.085 4.254 4.340 -0.002 0.000 0.284 288 Q C 0.096 176.135 176.000 0.064 0.000 1.130 288 Q CA 0.446 56.300 55.803 0.085 0.000 0.940 288 Q CB -0.034 28.732 28.738 0.048 0.000 1.146 288 Q HN 0.289 nan 8.270 nan 0.000 0.388 289 D N 0.044 120.489 120.400 0.075 0.000 2.955 289 D HA -0.221 4.418 4.640 -0.002 0.000 0.226 289 D C -0.344 175.989 176.300 0.055 0.000 1.178 289 D CA 1.159 55.194 54.000 0.059 0.000 0.808 289 D CB -0.821 40.001 40.800 0.036 0.000 1.099 289 D HN 0.670 nan 8.370 nan 0.000 0.421 290 A N 0.131 122.998 122.820 0.078 0.000 2.488 290 A HA 0.525 4.845 4.320 -0.002 0.000 0.249 290 A C 0.915 178.542 177.584 0.072 0.000 1.083 290 A CA 0.461 52.538 52.037 0.066 0.000 0.768 290 A CB 0.638 19.689 19.000 0.085 0.000 1.017 290 A HN 0.374 nan 8.150 nan 0.000 0.496 291 A N 4.387 127.230 122.820 0.037 0.000 2.407 291 A HA 0.586 4.905 4.320 -0.002 0.000 0.248 291 A C -2.281 175.326 177.584 0.037 0.000 1.082 291 A CA -1.202 50.848 52.037 0.022 0.000 0.785 291 A CB -0.462 18.534 19.000 -0.006 0.000 1.020 291 A HN 0.650 nan 8.150 nan 0.000 0.489 292 P HA 0.255 nan 4.420 nan 0.000 0.271 292 P C -2.405 174.888 177.300 -0.011 0.000 1.218 292 P CA -0.947 62.171 63.100 0.030 0.000 0.780 292 P CB -0.043 31.680 31.700 0.038 0.000 0.901 293 P HA 0.058 nan 4.420 nan 0.000 0.272 293 P C -0.864 176.386 177.300 -0.083 0.000 1.240 293 P CA 0.058 63.140 63.100 -0.031 0.000 0.791 293 P CB 0.513 32.202 31.700 -0.019 0.000 0.978 294 V N 2.981 122.857 119.914 -0.063 0.000 2.370 294 V HA 0.313 4.432 4.120 -0.002 0.000 0.283 294 V C 0.515 176.563 176.094 -0.076 0.000 1.023 294 V CA -0.450 61.781 62.300 -0.115 0.000 0.857 294 V CB 0.828 32.587 31.823 -0.107 0.000 0.985 294 V HN 0.350 nan 8.190 nan 0.000 0.443 295 I N 4.870 125.356 120.570 -0.141 0.000 2.330 295 I HA 0.370 4.539 4.170 -0.002 0.000 0.289 295 I C 0.151 176.304 176.117 0.060 0.000 1.001 295 I CA -0.437 60.865 61.300 0.003 0.000 1.193 295 I CB 0.730 38.710 38.000 -0.034 0.000 1.345 295 I HN 0.567 nan 8.210 nan 0.000 0.461 296 H N 7.563 126.690 119.070 0.096 0.000 2.690 296 H HA 0.487 5.041 4.556 -0.003 0.000 0.314 296 H C -0.246 175.150 175.328 0.113 0.000 1.069 296 H CA -0.050 56.057 56.048 0.097 0.000 1.436 296 H CB 1.237 31.033 29.762 0.057 0.000 1.462 296 H HN 0.526 nan 8.280 nan 0.000 0.511 297 I N -0.929 119.751 120.570 0.184 0.000 3.174 297 I HA 0.401 4.570 4.170 -0.002 0.000 0.313 297 I C 0.839 177.001 176.117 0.075 0.000 1.155 297 I CA -1.275 60.094 61.300 0.115 0.000 0.977 297 I CB 2.387 40.425 38.000 0.064 0.000 1.248 297 I HN 0.271 nan 8.210 nan 0.000 0.453 298 R N 1.132 121.656 120.500 0.040 0.000 2.052 298 R HA 0.130 4.469 4.340 -0.002 0.000 0.226 298 R C 0.659 176.966 176.300 0.012 0.000 1.145 298 R CA 1.541 57.659 56.100 0.029 0.000 0.952 298 R CB -0.193 30.118 30.300 0.019 0.000 0.847 298 R HN 0.901 nan 8.270 nan 0.000 0.431 299 S N -1.369 114.324 115.700 -0.013 0.000 2.685 299 S HA 0.298 4.767 4.470 -0.002 0.000 0.282 299 S C 0.456 175.018 174.600 -0.064 0.000 1.159 299 S CA -0.942 57.242 58.200 -0.026 0.000 0.833 299 S CB 2.655 65.843 63.200 -0.019 0.000 1.151 299 S HN 0.157 nan 8.310 nan 0.000 0.485 300 R N 0.068 120.530 120.500 -0.063 0.000 2.152 300 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 300 R C 1.979 178.210 176.300 -0.115 0.000 1.117 300 R CA 1.744 57.786 56.100 -0.097 0.000 0.981 300 R CB -1.196 29.068 30.300 -0.061 0.000 0.870 300 R HN 0.869 nan 8.270 nan 0.000 0.451 301 G N 0.095 108.848 108.800 -0.078 0.000 2.498 301 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.219 301 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.219 301 G C 0.720 175.570 174.900 -0.083 0.000 1.119 301 G CA 0.641 45.699 45.100 -0.070 0.000 0.766 301 G HN 0.339 nan 8.290 nan 0.000 0.552 302 D N 0.370 120.709 120.400 -0.102 0.000 2.269 302 D HA 0.017 4.656 4.640 -0.002 0.000 0.208 302 D C 1.240 177.434 176.300 -0.176 0.000 0.963 302 D CA 0.128 54.064 54.000 -0.107 0.000 0.864 302 D CB 0.215 40.966 40.800 -0.081 0.000 0.936 302 D HN 0.302 nan 8.370 nan 0.000 0.505 303 I N 2.406 122.805 120.570 -0.285 0.000 2.556 303 I HA 0.064 4.233 4.170 -0.002 0.000 0.284 303 I C -2.016 173.973 176.117 -0.214 0.000 1.114 303 I CA -1.711 59.349 61.300 -0.400 0.000 1.418 303 I CB 0.529 38.173 38.000 -0.594 0.000 1.394 303 I HN -0.292 nan 8.210 nan 0.000 0.552 304 P HA 0.049 nan 4.420 nan 0.000 0.269 304 P C 0.523 177.776 177.300 -0.078 0.000 1.215 304 P CA -0.298 62.734 63.100 -0.114 0.000 0.780 304 P CB 0.556 32.156 31.700 -0.168 0.000 0.898 305 R N 2.632 123.112 120.500 -0.034 0.000 2.103 305 R HA -0.227 4.112 4.340 -0.002 0.000 0.242 305 R C 1.741 178.036 176.300 -0.009 0.000 1.142 305 R CA 2.106 58.197 56.100 -0.014 0.000 0.960 305 R CB -0.862 29.447 30.300 0.014 0.000 0.858 305 R HN 0.568 nan 8.270 nan 0.000 0.439 306 A N -0.720 122.099 122.820 -0.003 0.000 2.172 306 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 306 A C 2.026 179.616 177.584 0.009 0.000 1.154 306 A CA 1.080 53.125 52.037 0.014 0.000 0.701 306 A CB -0.329 18.688 19.000 0.029 0.000 0.789 306 A HN 0.544 nan 8.150 nan 0.000 0.465 307 C N -1.096 118.196 119.300 -0.013 0.000 2.735 307 C HA 0.070 4.529 4.460 -0.002 0.000 0.271 307 C C 2.550 177.535 174.990 -0.008 0.000 1.281 307 C CA 0.102 59.118 59.018 -0.003 0.000 1.719 307 C CB -0.500 27.243 27.740 0.006 0.000 2.024 307 C HN 0.587 nan 8.230 nan 0.000 0.566 308 Q N 1.565 121.351 119.800 -0.024 0.000 2.096 308 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 308 Q C 1.845 177.842 176.000 -0.005 0.000 0.982 308 Q CA 1.456 57.244 55.803 -0.025 0.000 0.850 308 Q CB -0.289 28.432 28.738 -0.029 0.000 0.901 308 Q HN 0.669 nan 8.270 nan 0.000 0.422 309 K N 0.111 120.510 120.400 -0.002 0.000 2.432 309 K HA 0.057 4.377 4.320 -0.002 0.000 0.196 309 K C 1.616 178.214 176.600 -0.004 0.000 1.038 309 K CA 0.366 56.654 56.287 0.001 0.000 0.986 309 K CB 0.266 32.767 32.500 0.003 0.000 0.782 309 K HN -0.031 nan 8.250 nan 0.000 0.485 310 S N 0.860 116.555 115.700 -0.009 0.000 2.631 310 S HA 0.143 4.612 4.470 -0.002 0.000 0.217 310 S C 0.364 174.965 174.600 0.001 0.000 0.958 310 S CA 0.013 58.194 58.200 -0.033 0.000 0.920 310 S CB 0.016 63.179 63.200 -0.063 0.000 0.776 310 S HN 0.155 nan 8.310 nan 0.000 0.517 311 L N 2.727 123.976 121.223 0.043 0.000 2.326 311 L HA 0.478 4.817 4.340 -0.002 0.000 0.278 311 L C 0.397 177.334 176.870 0.112 0.000 1.092 311 L CA -0.368 54.533 54.840 0.102 0.000 0.810 311 L CB 0.548 42.661 42.059 0.090 0.000 1.153 311 L HN 0.026 nan 8.230 nan 0.000 0.439 312 R N 2.312 122.927 120.500 0.191 0.000 2.836 312 R HA 0.514 4.854 4.340 -0.002 0.000 0.269 312 R C -2.656 173.760 176.300 0.194 0.000 1.010 312 R CA -2.521 53.708 56.100 0.214 0.000 0.930 312 R CB 1.039 31.547 30.300 0.347 0.000 1.218 312 R HN 0.213 nan 8.270 nan 0.000 0.473 313 P HA -0.021 nan 4.420 nan 0.000 0.265 313 P C -0.259 177.037 177.300 -0.007 0.000 1.187 313 P CA -0.043 63.091 63.100 0.056 0.000 0.766 313 P CB 0.368 32.089 31.700 0.036 0.000 0.820 314 V N 6.042 125.901 119.914 -0.093 0.000 2.479 314 V HA 0.129 4.248 4.120 -0.002 0.000 0.281 314 V C -1.293 174.594 176.094 -0.345 0.000 1.031 314 V CA -1.027 61.105 62.300 -0.279 0.000 1.038 314 V CB -0.014 31.688 31.823 -0.201 0.000 0.981 314 V HN 0.632 nan 8.190 nan 0.000 0.478 315 P HA 0.259 nan 4.420 nan 0.000 0.274 315 P C -2.251 174.858 177.300 -0.320 0.000 1.256 315 P CA -1.620 61.229 63.100 -0.418 0.000 0.795 315 P CB 0.403 31.763 31.700 -0.567 0.000 1.038 316 P HA -0.075 nan 4.420 nan 0.000 0.215 316 P C 0.442 177.647 177.300 -0.158 0.000 1.157 316 P CA 1.617 64.630 63.100 -0.145 0.000 0.874 316 P CB -0.009 31.636 31.700 -0.093 0.000 0.790 317 S N -0.361 115.235 115.700 -0.174 0.000 2.062 317 S HA 0.274 4.743 4.470 -0.002 0.000 0.163 317 S C -2.502 171.987 174.600 -0.185 0.000 1.612 317 S CA -0.978 57.138 58.200 -0.141 0.000 1.251 317 S CB 0.361 63.515 63.200 -0.077 0.000 1.174 317 S HN 0.112 nan 8.310 nan 0.000 0.428 318 P HA 0.535 nan 4.420 nan 0.000 0.275 318 P C -0.920 176.335 177.300 -0.075 0.000 1.228 318 P CA -0.270 62.594 63.100 -0.394 0.000 0.786 318 P CB 1.040 32.377 31.700 -0.605 0.000 0.927 319 A N 2.368 125.254 122.820 0.109 0.000 2.475 319 A HA 0.477 4.796 4.320 -0.002 0.000 0.301 319 A C 1.050 178.767 177.584 0.222 0.000 1.059 319 A CA -0.734 51.392 52.037 0.149 0.000 0.710 319 A CB 0.743 19.814 19.000 0.119 0.000 1.288 319 A HN 0.431 nan 8.150 nan 0.000 0.408 320 I N 0.490 121.157 120.570 0.163 0.000 2.315 320 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 320 I C 1.751 177.910 176.117 0.071 0.000 1.117 320 I CA 1.726 63.100 61.300 0.124 0.000 1.404 320 I CB -0.076 38.012 38.000 0.147 0.000 1.071 320 I HN 0.853 nan 8.210 nan 0.000 0.419 321 D N 1.144 121.603 120.400 0.098 0.000 2.363 321 D HA -0.040 4.599 4.640 -0.002 0.000 0.226 321 D C 1.345 177.678 176.300 0.055 0.000 1.020 321 D CA 0.675 54.712 54.000 0.062 0.000 0.892 321 D CB 0.039 40.895 40.800 0.093 0.000 0.900 321 D HN 0.290 nan 8.370 nan 0.000 0.531 322 A N -0.530 122.346 122.820 0.093 0.000 2.430 322 A HA 0.627 4.946 4.320 -0.002 0.000 0.243 322 A C 1.718 179.284 177.584 -0.030 0.000 1.254 322 A CA 0.187 52.279 52.037 0.093 0.000 0.914 322 A CB -0.075 19.053 19.000 0.214 0.000 0.998 322 A HN 0.456 nan 8.150 nan 0.000 0.515 323 G N -2.067 106.678 108.800 -0.092 0.000 2.176 323 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.232 323 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.232 323 G C -0.227 174.418 174.900 -0.425 0.000 0.986 323 G CA -0.110 44.825 45.100 -0.276 0.000 0.643 323 G HN 0.429 nan 8.290 nan 0.000 0.522 324 W N 1.139 122.403 121.300 -0.060 0.000 2.422 324 W HA 0.554 5.215 4.660 0.002 0.000 0.349 324 W C 1.368 177.838 176.519 -0.082 0.000 1.062 324 W CA -0.494 56.811 57.345 -0.066 0.000 1.497 324 W CB 0.757 30.188 29.460 -0.048 0.000 1.407 324 W HN -0.015 nan 8.180 nan 0.000 0.393 325 V N 2.651 122.568 119.914 0.004 0.000 2.307 325 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 325 V C 1.129 177.198 176.094 -0.041 0.000 1.045 325 V CA 1.635 63.905 62.300 -0.049 0.000 1.024 325 V CB -0.845 30.910 31.823 -0.113 0.000 0.651 325 V HN 0.732 nan 8.190 nan 0.000 0.449 326 C N -3.254 116.003 119.300 -0.072 0.000 3.295 326 C HA 0.766 5.225 4.460 -0.002 0.000 0.341 326 C C -0.951 173.913 174.990 -0.211 0.000 1.418 326 C CA -1.011 57.891 59.018 -0.193 0.000 1.240 326 C CB 1.255 28.753 27.740 -0.404 0.000 1.562 326 C HN -0.051 nan 8.230 nan 0.000 0.457 327 V N 1.391 121.138 119.914 -0.278 0.000 2.487 327 V HA 0.533 4.653 4.120 -0.002 0.000 0.298 327 V C -0.759 175.140 176.094 -0.325 0.000 1.028 327 V CA -0.019 62.156 62.300 -0.208 0.000 0.860 327 V CB 1.387 33.139 31.823 -0.118 0.000 0.991 327 V HN 0.753 nan 8.190 nan 0.000 0.427 328 F N 3.215 123.148 119.950 -0.028 0.000 2.404 328 F HA 0.520 5.045 4.527 -0.002 0.000 0.345 328 F C 0.442 176.184 175.800 -0.097 0.000 1.110 328 F CA -0.111 57.856 58.000 -0.056 0.000 1.130 328 F CB 1.307 40.293 39.000 -0.023 0.000 1.129 328 F HN 0.408 nan 8.300 nan 0.000 0.500 329 Q N 3.936 123.741 119.800 0.010 0.000 2.341 329 Q HA 0.471 4.810 4.340 -0.002 0.000 0.268 329 Q C -1.523 174.472 176.000 -0.008 0.000 1.013 329 Q CA -0.966 54.785 55.803 -0.087 0.000 0.798 329 Q CB 1.252 29.795 28.738 -0.325 0.000 1.253 329 Q HN 0.555 nan 8.270 nan 0.000 0.457 330 L N 3.029 124.269 121.223 0.028 0.000 2.421 330 L HA 0.172 4.511 4.340 -0.002 0.000 0.263 330 L C 1.427 178.329 176.870 0.054 0.000 1.122 330 L CA 0.364 55.229 54.840 0.041 0.000 0.804 330 L CB 0.791 42.866 42.059 0.025 0.000 1.150 330 L HN 0.771 nan 8.230 nan 0.000 0.457 331 Q N 0.845 120.680 119.800 0.059 0.000 2.173 331 Q HA -0.237 4.102 4.340 -0.002 0.000 0.208 331 Q C 0.991 177.019 176.000 0.046 0.000 0.989 331 Q CA 2.130 57.969 55.803 0.061 0.000 0.872 331 Q CB -0.012 28.753 28.738 0.045 0.000 0.909 331 Q HN 0.797 nan 8.270 nan 0.000 0.420 332 D N -2.262 118.157 120.400 0.032 0.000 2.324 332 D HA 0.050 4.689 4.640 -0.002 0.000 0.235 332 D C 1.029 177.343 176.300 0.023 0.000 1.095 332 D CA 0.828 54.842 54.000 0.024 0.000 0.871 332 D CB -0.078 40.731 40.800 0.016 0.000 0.906 332 D HN 0.396 nan 8.370 nan 0.000 0.522 333 G N 0.116 108.933 108.800 0.029 0.000 2.217 333 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.246 333 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.246 333 G C 0.316 175.223 174.900 0.013 0.000 0.990 333 G CA 0.103 45.217 45.100 0.023 0.000 0.627 333 G HN 0.484 nan 8.290 nan 0.000 0.522 334 K N 1.489 121.898 120.400 0.014 0.000 2.440 334 K HA 0.441 4.760 4.320 -0.002 0.000 0.270 334 K C 0.653 177.261 176.600 0.013 0.000 0.980 334 K CA 1.206 57.500 56.287 0.013 0.000 0.953 334 K CB 0.390 32.900 32.500 0.016 0.000 0.925 334 K HN 0.497 nan 8.250 nan 0.000 0.497 335 T N -0.335 114.227 114.554 0.013 0.000 2.912 335 T HA 0.629 4.978 4.350 -0.002 0.000 0.299 335 T C -0.757 173.969 174.700 0.045 0.000 1.052 335 T CA -1.044 61.067 62.100 0.018 0.000 0.996 335 T CB 0.759 69.616 68.868 -0.019 0.000 1.070 335 T HN 0.325 nan 8.240 nan 0.000 0.465 336 L N 1.937 123.217 121.223 0.096 0.000 2.436 336 L HA 0.722 5.061 4.340 -0.002 0.000 0.268 336 L C 0.581 177.563 176.870 0.187 0.000 0.974 336 L CA -1.055 53.871 54.840 0.144 0.000 0.826 336 L CB 2.342 44.504 42.059 0.171 0.000 1.291 336 L HN 1.039 nan 8.230 nan 0.000 0.406 337 G N 2.179 111.108 108.800 0.214 0.000 2.377 337 G HA2 0.517 4.476 3.960 -0.002 0.000 0.299 337 G HA3 0.517 4.476 3.960 -0.002 0.000 0.299 337 G C -1.195 173.938 174.900 0.389 0.000 1.150 337 G CA -0.408 44.896 45.100 0.339 0.000 0.847 337 G HN 0.378 nan 8.290 nan 0.000 0.501 338 L N 1.632 123.015 121.223 0.265 0.000 2.255 338 L HA 0.609 4.948 4.340 -0.002 0.000 0.289 338 L C -0.086 176.736 176.870 -0.080 0.000 1.046 338 L CA -0.902 54.009 54.840 0.119 0.000 0.816 338 L CB 1.161 43.285 42.059 0.108 0.000 1.197 338 L HN 0.342 nan 8.230 nan 0.000 0.427 339 K N 5.128 125.360 120.400 -0.279 0.000 2.206 339 K HA 0.662 4.981 4.320 -0.002 0.000 0.264 339 K C -0.948 175.380 176.600 -0.453 0.000 0.967 339 K CA -0.279 55.615 56.287 -0.655 0.000 0.844 339 K CB 0.890 32.855 32.500 -0.892 0.000 1.099 339 K HN 0.624 nan 8.250 nan 0.000 0.441 340 I N 0.000 120.282 120.570 -0.480 0.000 2.984 340 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 340 I CA 0.000 61.062 61.300 -0.397 0.000 1.566 340 I CB 0.000 37.701 38.000 -0.498 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494