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_A 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 0.000 176.295 176.300 -0.008 0.000 2.045 218 D CA 0.000 54.010 54.000 0.017 0.000 0.868 218 D CB 0.000 40.805 40.800 0.009 0.000 0.688 219 I N 2.053 122.602 120.570 -0.035 0.000 2.545 219 I HA 0.380 4.548 4.170 -0.004 0.000 0.292 219 I C 0.221 176.296 176.117 -0.071 0.000 1.040 219 I CA -0.321 60.924 61.300 -0.092 0.000 1.068 219 I CB 1.718 39.574 38.000 -0.241 0.000 1.251 219 I HN 0.426 nan 8.210 nan 0.000 0.424 220 S N 5.452 121.114 115.700 -0.064 0.000 2.603 220 S HA 0.415 4.883 4.470 -0.004 0.000 0.268 220 S C 1.159 175.724 174.600 -0.058 0.000 1.317 220 S CA 0.054 58.227 58.200 -0.045 0.000 1.012 220 S CB 1.716 64.898 63.200 -0.030 0.000 0.926 220 S HN 0.832 nan 8.310 nan 0.000 0.539 221 A N 2.157 124.954 122.820 -0.039 0.000 1.865 221 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 221 A C 2.166 179.719 177.584 -0.053 0.000 1.191 221 A CA 2.008 54.020 52.037 -0.042 0.000 0.623 221 A CB -1.120 17.869 19.000 -0.017 0.000 0.826 221 A HN 0.993 nan 8.150 nan 0.000 0.444 222 K N -0.662 119.721 120.400 -0.027 0.000 2.044 222 K HA -0.256 4.062 4.320 -0.004 0.000 0.210 222 K C 1.517 178.097 176.600 -0.033 0.000 1.049 222 K CA 2.004 58.284 56.287 -0.012 0.000 0.927 222 K CB -0.325 32.182 32.500 0.011 0.000 0.713 222 K HN 0.381 nan 8.250 nan 0.000 0.443 223 D N 0.761 121.133 120.400 -0.047 0.000 2.104 223 D HA -0.177 4.461 4.640 -0.004 0.000 0.194 223 D C 1.849 178.085 176.300 -0.108 0.000 0.994 223 D CA 0.892 54.855 54.000 -0.061 0.000 0.830 223 D CB -0.259 40.499 40.800 -0.070 0.000 0.959 223 D HN 0.160 nan 8.370 nan 0.000 0.452 224 L N 0.993 122.124 121.223 -0.154 0.000 2.046 224 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 224 L C 2.153 178.876 176.870 -0.246 0.000 1.077 224 L CA 1.625 56.341 54.840 -0.206 0.000 0.747 224 L CB -0.308 41.635 42.059 -0.193 0.000 0.896 224 L HN -0.110 nan 8.230 nan 0.000 0.432 225 R N -0.534 119.811 120.500 -0.259 0.000 2.096 225 R HA -0.185 4.153 4.340 -0.004 0.000 0.240 225 R C 2.054 178.042 176.300 -0.520 0.000 1.139 225 R CA 1.664 57.473 56.100 -0.485 0.000 0.952 225 R CB -0.529 29.544 30.300 -0.377 0.000 0.854 225 R HN 0.478 nan 8.270 nan 0.000 0.436 226 N N 0.659 119.266 118.700 -0.155 0.000 2.120 226 N HA -0.112 4.626 4.740 -0.004 0.000 0.188 226 N C 1.851 177.391 175.510 0.050 0.000 1.024 226 N CA 1.109 54.191 53.050 0.053 0.000 0.852 226 N CB -0.191 38.350 38.487 0.091 0.000 1.003 226 N HN 0.221 nan 8.380 nan 0.000 0.424 227 I N 0.837 121.405 120.570 -0.002 0.000 2.179 227 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 227 I C 2.211 178.417 176.117 0.148 0.000 1.088 227 I CA 1.090 62.447 61.300 0.095 0.000 1.357 227 I CB -0.187 37.875 38.000 0.103 0.000 1.051 227 I HN 0.097 nan 8.210 nan 0.000 0.409 228 M N -0.776 118.737 119.600 -0.145 0.000 2.086 228 M HA -0.228 4.250 4.480 -0.004 0.000 0.261 228 M C 2.464 178.769 176.300 0.008 0.000 1.067 228 M CA 1.920 57.054 55.300 -0.277 0.000 1.116 228 M CB -0.620 31.616 32.600 -0.608 0.000 1.348 228 M HN 0.132 nan 8.290 nan 0.000 0.407 229 Y N 0.707 121.017 120.300 0.017 0.000 2.165 229 Y HA -0.282 4.266 4.550 -0.003 0.000 0.286 229 Y C 2.274 178.216 175.900 0.070 0.000 1.155 229 Y CA 1.483 59.622 58.100 0.065 0.000 1.164 229 Y CB -1.272 37.281 38.460 0.155 0.000 0.978 229 Y HN 0.332 nan 8.280 nan 0.000 0.513 230 D N -0.973 119.557 120.400 0.215 0.000 2.158 230 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 230 D C 1.810 178.077 176.300 -0.055 0.000 0.995 230 D CA 1.550 55.582 54.000 0.053 0.000 0.846 230 D CB -0.232 40.545 40.800 -0.038 0.000 0.941 230 D HN 0.417 nan 8.370 nan 0.000 0.456 231 H N -1.030 118.107 119.070 0.112 0.000 2.551 231 H HA 0.159 4.713 4.556 -0.003 0.000 0.266 231 H C 0.384 175.721 175.328 0.015 0.000 0.964 231 H CA 0.082 56.184 56.048 0.090 0.000 1.180 231 H CB 0.579 30.464 29.762 0.206 0.000 1.408 231 H HN 0.192 nan 8.280 nan 0.000 0.563 232 L N 3.587 124.853 121.223 0.071 0.000 2.312 232 L HA 0.233 4.571 4.340 -0.004 0.000 0.281 232 L C -1.855 174.973 176.870 -0.070 0.000 1.070 232 L CA -1.938 52.866 54.840 -0.061 0.000 0.805 232 L CB 1.226 43.114 42.059 -0.285 0.000 1.174 232 L HN -0.058 nan 8.230 nan 0.000 0.434 233 P HA 0.196 nan 4.420 nan 0.000 0.275 233 P C 0.276 177.532 177.300 -0.072 0.000 1.228 233 P CA 0.310 63.361 63.100 -0.082 0.000 0.786 233 P CB 1.127 32.797 31.700 -0.051 0.000 0.927 234 G N 1.519 110.174 108.800 -0.243 0.000 2.645 234 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.246 234 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.246 234 G C -1.168 173.303 174.900 -0.714 0.000 1.322 234 G CA -0.412 44.507 45.100 -0.302 0.000 0.898 234 G HN 0.465 nan 8.290 nan 0.000 0.573 235 F N -0.626 119.221 119.950 -0.172 0.000 2.619 235 F HA 0.579 5.104 4.527 -0.003 0.000 0.308 235 F C 0.956 176.442 175.800 -0.523 0.000 1.097 235 F CA 0.588 58.239 58.000 -0.581 0.000 0.953 235 F CB 1.959 40.766 39.000 -0.321 0.000 1.287 235 F HN 1.943 nan 8.300 nan 0.000 0.446 236 G N 1.129 109.609 108.800 -0.533 0.000 2.198 236 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.260 236 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.260 236 G C 0.111 175.020 174.900 0.016 0.000 1.025 236 G CA 0.361 45.374 45.100 -0.146 0.000 0.769 236 G HN 1.033 nan 8.290 nan 0.000 0.507 237 T N -3.516 111.132 114.554 0.157 0.000 2.788 237 T HA 0.723 5.071 4.350 -0.004 0.000 0.280 237 T C 1.840 176.703 174.700 0.272 0.000 0.984 237 T CA 0.452 62.724 62.100 0.285 0.000 0.972 237 T CB 1.548 70.654 68.868 0.396 0.000 1.039 237 T HN 1.379 nan 8.240 nan 0.000 0.530 238 A N 0.238 123.145 122.820 0.145 0.000 1.978 238 A HA 0.067 4.384 4.320 -0.004 0.000 0.220 238 A C 1.915 179.455 177.584 -0.073 0.000 1.170 238 A CA 1.189 53.227 52.037 0.001 0.000 0.636 238 A CB -1.224 17.686 19.000 -0.150 0.000 0.810 238 A HN 0.797 nan 8.150 nan 0.000 0.448 239 F N -0.522 119.477 119.950 0.081 0.000 2.234 239 F HA -0.087 4.438 4.527 -0.004 0.000 0.299 239 F C 2.296 178.105 175.800 0.015 0.000 1.087 239 F CA 1.718 59.722 58.000 0.008 0.000 1.340 239 F CB -0.569 38.400 39.000 -0.051 0.000 1.031 239 F HN 0.343 nan 8.300 nan 0.000 0.500 240 H N -1.412 117.828 119.070 0.282 0.000 2.357 240 H HA -0.162 4.392 4.556 -0.003 0.000 0.301 240 H C 2.120 177.622 175.328 0.290 0.000 1.082 240 H CA 1.605 57.849 56.048 0.327 0.000 1.342 240 H CB -0.278 29.605 29.762 0.202 0.000 1.389 240 H HN 0.097 nan 8.280 nan 0.000 0.511 241 Q N 0.552 120.533 119.800 0.302 0.000 2.124 241 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 241 Q C 2.136 178.205 176.000 0.114 0.000 0.977 241 Q CA 0.977 56.905 55.803 0.208 0.000 0.850 241 Q CB -0.361 28.491 28.738 0.190 0.000 0.901 241 Q HN 0.423 nan 8.270 nan 0.000 0.429 242 L N -0.732 120.522 121.223 0.052 0.000 2.083 242 L HA -0.091 4.247 4.340 -0.004 0.000 0.209 242 L C 2.013 178.875 176.870 -0.014 0.000 1.083 242 L CA 1.363 56.189 54.840 -0.025 0.000 0.752 242 L CB -0.687 41.316 42.059 -0.093 0.000 0.899 242 L HN 0.136 nan 8.230 nan 0.000 0.433 243 V N -0.151 119.780 119.914 0.028 0.000 2.287 243 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 243 V C 2.673 178.736 176.094 -0.051 0.000 1.053 243 V CA 2.125 64.382 62.300 -0.071 0.000 1.027 243 V CB -0.807 30.917 31.823 -0.164 0.000 0.646 243 V HN 0.627 nan 8.190 nan 0.000 0.447 244 Q N -0.058 119.783 119.800 0.069 0.000 2.050 244 Q HA -0.180 4.158 4.340 -0.004 0.000 0.202 244 Q C 2.271 178.306 176.000 0.059 0.000 0.980 244 Q CA 2.280 58.136 55.803 0.088 0.000 0.840 244 Q CB -0.428 28.417 28.738 0.178 0.000 0.898 244 Q HN 0.507 nan 8.270 nan 0.000 0.424 245 V N 1.179 121.124 119.914 0.053 0.000 2.295 245 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 245 V C 2.581 178.742 176.094 0.112 0.000 1.049 245 V CA 1.699 64.036 62.300 0.061 0.000 1.024 245 V CB -0.544 31.295 31.823 0.027 0.000 0.648 245 V HN 0.310 nan 8.190 nan 0.000 0.447 246 I N -0.550 120.048 120.570 0.046 0.000 2.163 246 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 246 I C 2.470 178.704 176.117 0.195 0.000 1.085 246 I CA 1.768 63.129 61.300 0.102 0.000 1.347 246 I CB -0.370 37.549 38.000 -0.134 0.000 1.044 246 I HN 0.374 nan 8.210 nan 0.000 0.408 247 C N 0.117 119.451 119.300 0.058 0.000 2.446 247 C HA -0.112 4.346 4.460 -0.004 0.000 0.279 247 C C 2.737 177.755 174.990 0.046 0.000 1.366 247 C CA 0.516 59.551 59.018 0.028 0.000 1.763 247 C CB -0.908 26.802 27.740 -0.050 0.000 1.929 247 C HN 0.438 nan 8.230 nan 0.000 0.509 248 K N 0.768 121.205 120.400 0.063 0.000 2.031 248 K HA -0.017 4.301 4.320 -0.004 0.000 0.205 248 K C 1.943 178.572 176.600 0.048 0.000 1.049 248 K CA 1.080 57.398 56.287 0.052 0.000 0.939 248 K CB -0.202 32.332 32.500 0.055 0.000 0.717 248 K HN 0.402 nan 8.250 nan 0.000 0.438 249 L N 0.268 121.541 121.223 0.083 0.000 2.083 249 L HA -0.107 4.231 4.340 -0.004 0.000 0.209 249 L C 2.506 179.345 176.870 -0.051 0.000 1.083 249 L CA 1.338 56.190 54.840 0.019 0.000 0.752 249 L CB -0.609 41.489 42.059 0.065 0.000 0.899 249 L HN 0.440 nan 8.230 nan 0.000 0.433 250 G N -0.269 108.553 108.800 0.036 0.000 2.418 250 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.217 250 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.217 250 G C 1.671 176.566 174.900 -0.008 0.000 1.158 250 G CA 0.742 45.851 45.100 0.014 0.000 0.771 250 G HN 0.262 nan 8.290 nan 0.000 0.545 251 K N 0.279 120.682 120.400 0.005 0.000 2.026 251 K HA -0.123 4.195 4.320 -0.004 0.000 0.208 251 K C 1.967 178.559 176.600 -0.014 0.000 1.048 251 K CA 1.587 57.872 56.287 -0.003 0.000 0.929 251 K CB -0.169 32.332 32.500 0.002 0.000 0.713 251 K HN 0.105 nan 8.250 nan 0.000 0.439 252 D N 0.144 120.534 120.400 -0.017 0.000 2.218 252 D HA -0.101 4.537 4.640 -0.004 0.000 0.204 252 D C 1.635 177.911 176.300 -0.040 0.000 0.976 252 D CA 1.414 55.400 54.000 -0.024 0.000 0.853 252 D CB 0.071 40.857 40.800 -0.022 0.000 0.939 252 D HN 0.331 nan 8.370 nan 0.000 0.481 253 S N -0.808 114.856 115.700 -0.060 0.000 2.557 253 S HA 0.060 4.527 4.470 -0.004 0.000 0.223 253 S C 0.315 174.883 174.600 -0.054 0.000 0.969 253 S CA -0.411 57.744 58.200 -0.074 0.000 0.927 253 S CB -0.276 62.845 63.200 -0.131 0.000 0.806 253 S HN 0.089 nan 8.310 nan 0.000 0.489 254 N N 0.956 119.634 118.700 -0.036 0.000 2.714 254 N HA -0.138 4.600 4.740 -0.004 0.000 0.253 254 N C -0.029 175.470 175.510 -0.019 0.000 1.024 254 N CA 0.781 53.818 53.050 -0.021 0.000 0.726 254 N CB -1.311 37.166 38.487 -0.016 0.000 0.908 254 N HN 0.402 nan 8.380 nan 0.000 0.542 255 S N -0.765 114.923 115.700 -0.021 0.000 2.603 255 S HA 0.244 4.712 4.470 -0.004 0.000 0.232 255 S C 1.576 176.196 174.600 0.034 0.000 1.016 255 S CA -0.501 57.695 58.200 -0.006 0.000 0.976 255 S CB 0.497 63.670 63.200 -0.046 0.000 0.921 255 S HN 0.311 nan 8.310 nan 0.000 0.516 256 L N 1.440 122.680 121.223 0.029 0.000 2.079 256 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 256 L C 1.889 178.805 176.870 0.077 0.000 1.081 256 L CA 1.188 56.052 54.840 0.041 0.000 0.752 256 L CB -0.433 41.630 42.059 0.007 0.000 0.896 256 L HN 0.228 nan 8.230 nan 0.000 0.433 257 D N -0.117 120.327 120.400 0.073 0.000 2.149 257 D HA -0.118 4.520 4.640 -0.004 0.000 0.201 257 D C 2.287 178.656 176.300 0.114 0.000 0.972 257 D CA 0.934 55.001 54.000 0.111 0.000 0.835 257 D CB 0.107 40.954 40.800 0.079 0.000 0.966 257 D HN 0.182 nan 8.370 nan 0.000 0.476 258 I N 1.103 121.722 120.570 0.081 0.000 2.179 258 I HA -0.200 3.968 4.170 -0.004 0.000 0.242 258 I C 2.545 178.724 176.117 0.103 0.000 1.088 258 I CA 0.779 62.123 61.300 0.074 0.000 1.357 258 I CB -0.850 37.183 38.000 0.055 0.000 1.051 258 I HN 0.012 nan 8.210 nan 0.000 0.409 259 I N -0.029 120.619 120.570 0.130 0.000 2.179 259 I HA -0.360 3.808 4.170 -0.004 0.000 0.242 259 I C 2.752 178.978 176.117 0.182 0.000 1.088 259 I CA 1.478 62.873 61.300 0.160 0.000 1.357 259 I CB -0.665 37.435 38.000 0.168 0.000 1.051 259 I HN 0.327 nan 8.210 nan 0.000 0.409 260 H N 1.037 120.147 119.070 0.067 0.000 2.352 260 H HA -0.206 4.349 4.556 -0.002 0.000 0.299 260 H C 2.265 177.662 175.328 0.116 0.000 1.097 260 H CA 1.532 57.630 56.048 0.082 0.000 1.311 260 H CB 0.257 30.047 29.762 0.047 0.000 1.377 260 H HN 0.370 nan 8.280 nan 0.000 0.504 261 A N 1.375 124.186 122.820 -0.016 0.000 1.877 261 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 261 A C 2.299 179.858 177.584 -0.042 0.000 1.186 261 A CA 1.607 53.592 52.037 -0.086 0.000 0.620 261 A CB -0.353 18.634 19.000 -0.021 0.000 0.822 261 A HN 0.489 nan 8.150 nan 0.000 0.443 262 E N -0.990 119.227 120.200 0.029 0.000 2.085 262 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 262 E C 1.779 178.402 176.600 0.039 0.000 0.994 262 E CA 1.209 57.630 56.400 0.036 0.000 0.801 262 E CB -0.500 29.244 29.700 0.075 0.000 0.743 262 E HN 0.674 nan 8.360 nan 0.000 0.453 263 F N 2.286 122.194 119.950 -0.069 0.000 2.102 263 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 263 F C 2.397 178.112 175.800 -0.142 0.000 1.105 263 F CA 1.462 59.406 58.000 -0.092 0.000 1.239 263 F CB -0.064 38.904 39.000 -0.053 0.000 0.991 263 F HN -0.076 nan 8.300 nan 0.000 0.474 264 Q N 0.437 120.161 119.800 -0.127 0.000 2.084 264 Q HA -0.144 4.194 4.340 -0.004 0.000 0.202 264 Q C 2.519 178.384 176.000 -0.225 0.000 0.978 264 Q CA 1.596 57.262 55.803 -0.228 0.000 0.844 264 Q CB -1.224 27.383 28.738 -0.217 0.000 0.898 264 Q HN 0.527 nan 8.270 nan 0.000 0.426 265 A N 0.405 123.127 122.820 -0.163 0.000 1.902 265 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 265 A C 2.489 179.982 177.584 -0.152 0.000 1.181 265 A CA 1.808 53.768 52.037 -0.128 0.000 0.623 265 A CB -0.553 18.397 19.000 -0.084 0.000 0.818 265 A HN 0.324 nan 8.150 nan 0.000 0.443 266 S N -0.094 115.493 115.700 -0.188 0.000 2.356 266 S HA -0.109 4.359 4.470 -0.004 0.000 0.223 266 S C 1.842 176.286 174.600 -0.261 0.000 1.032 266 S CA 1.486 59.563 58.200 -0.206 0.000 1.005 266 S CB -0.467 62.599 63.200 -0.223 0.000 0.867 266 S HN 0.518 nan 8.310 nan 0.000 0.449 267 L N 1.057 122.047 121.223 -0.388 0.000 2.046 267 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 267 L C 2.800 179.541 176.870 -0.216 0.000 1.077 267 L CA 1.256 55.876 54.840 -0.367 0.000 0.747 267 L CB -0.801 40.950 42.059 -0.514 0.000 0.896 267 L HN 0.330 nan 8.230 nan 0.000 0.432 268 A N -0.474 122.236 122.820 -0.183 0.000 1.978 268 A HA -0.177 4.141 4.320 -0.004 0.000 0.220 268 A C 2.058 179.584 177.584 -0.097 0.000 1.170 268 A CA 1.393 53.359 52.037 -0.118 0.000 0.636 268 A CB -0.280 18.659 19.000 -0.102 0.000 0.810 268 A HN 0.347 nan 8.150 nan 0.000 0.448 269 E N -1.444 118.691 120.200 -0.107 0.000 2.481 269 E HA 0.151 4.499 4.350 -0.004 0.000 0.195 269 E C 1.312 177.862 176.600 -0.083 0.000 1.047 269 E CA 0.737 57.086 56.400 -0.084 0.000 0.867 269 E CB -0.105 29.547 29.700 -0.080 0.000 0.858 269 E HN 0.817 nan 8.360 nan 0.000 0.513 270 G N 1.752 110.491 108.800 -0.101 0.000 2.176 270 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.232 270 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.232 270 G C -0.145 174.693 174.900 -0.103 0.000 0.986 270 G CA 0.016 45.062 45.100 -0.091 0.000 0.643 270 G HN 0.191 nan 8.290 nan 0.000 0.522 271 D N 1.395 121.719 120.400 -0.127 0.000 2.399 271 D HA 0.454 5.092 4.640 -0.004 0.000 0.241 271 D C 1.329 177.533 176.300 -0.161 0.000 1.133 271 D CA 0.779 54.700 54.000 -0.132 0.000 0.890 271 D CB 1.168 41.884 40.800 -0.140 0.000 1.201 271 D HN 0.606 nan 8.370 nan 0.000 0.432 272 S N 1.539 117.153 115.700 -0.142 0.000 2.579 272 S HA 0.131 4.599 4.470 -0.004 0.000 0.275 272 S C -1.807 172.671 174.600 -0.203 0.000 1.345 272 S CA -0.962 57.144 58.200 -0.157 0.000 1.031 272 S CB 1.204 64.314 63.200 -0.149 0.000 0.892 272 S HN 0.158 nan 8.310 nan 0.000 0.529 273 P HA -0.119 nan 4.420 nan 0.000 0.215 273 P C 1.366 178.591 177.300 -0.125 0.000 1.153 273 P CA 1.298 64.319 63.100 -0.132 0.000 0.853 273 P CB -0.024 31.686 31.700 0.017 0.000 0.788 274 Q N -1.209 118.379 119.800 -0.354 0.000 2.050 274 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 274 Q C 2.412 178.229 176.000 -0.305 0.000 0.980 274 Q CA 1.630 56.983 55.803 -0.749 0.000 0.840 274 Q CB -1.628 26.408 28.738 -1.170 0.000 0.898 274 Q HN 0.261 nan 8.270 nan 0.000 0.424 275 C N 0.373 119.559 119.300 -0.191 0.000 2.413 275 C HA -0.140 4.318 4.460 -0.004 0.000 0.276 275 C C 2.783 177.750 174.990 -0.039 0.000 1.236 275 C CA 1.089 60.060 59.018 -0.079 0.000 1.735 275 C CB -1.214 26.472 27.740 -0.090 0.000 2.031 275 C HN 0.609 nan 8.230 nan 0.000 0.474 276 A N 0.222 122.999 122.820 -0.070 0.000 1.908 276 A HA -0.097 4.221 4.320 -0.004 0.000 0.218 276 A C 2.181 179.833 177.584 0.113 0.000 1.181 276 A CA 2.005 54.026 52.037 -0.026 0.000 0.627 276 A CB -0.688 18.190 19.000 -0.203 0.000 0.818 276 A HN 0.700 nan 8.150 nan 0.000 0.445 277 L N -0.454 120.861 121.223 0.154 0.000 2.109 277 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 277 L C 2.338 179.259 176.870 0.085 0.000 1.086 277 L CA 0.511 55.438 54.840 0.145 0.000 0.760 277 L CB -0.445 41.739 42.059 0.210 0.000 0.910 277 L HN 0.292 nan 8.230 nan 0.000 0.437 278 I N -0.323 120.327 120.570 0.133 0.000 2.226 278 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 278 I C 2.637 178.769 176.117 0.025 0.000 1.100 278 I CA 1.332 62.680 61.300 0.081 0.000 1.374 278 I CB -1.110 36.956 38.000 0.109 0.000 1.057 278 I HN 0.370 nan 8.210 nan 0.000 0.413 279 Q N 0.400 120.218 119.800 0.030 0.000 2.124 279 Q HA -0.102 4.235 4.340 -0.004 0.000 0.202 279 Q C 2.397 178.415 176.000 0.030 0.000 0.977 279 Q CA 1.255 57.071 55.803 0.022 0.000 0.850 279 Q CB -0.363 28.382 28.738 0.011 0.000 0.901 279 Q HN 0.522 nan 8.270 nan 0.000 0.429 280 I N 0.879 121.464 120.570 0.026 0.000 2.208 280 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 280 I C 2.357 178.468 176.117 -0.010 0.000 1.097 280 I CA 1.807 63.125 61.300 0.029 0.000 1.363 280 I CB -0.470 37.531 38.000 0.003 0.000 1.051 280 I HN 0.285 nan 8.210 nan 0.000 0.413 281 T N -1.913 112.552 114.554 -0.149 0.000 2.962 281 T HA -0.119 4.229 4.350 -0.004 0.000 0.270 281 T C 1.702 176.439 174.700 0.061 0.000 1.088 281 T CA 0.907 62.903 62.100 -0.173 0.000 1.127 281 T CB -0.199 68.540 68.868 -0.215 0.000 0.883 281 T HN 0.332 nan 8.240 nan 0.000 0.493 282 K N 0.155 120.586 120.400 0.051 0.000 2.323 282 K HA 0.247 4.565 4.320 -0.004 0.000 0.197 282 K C 2.462 179.113 176.600 0.084 0.000 1.043 282 K CA 0.220 56.547 56.287 0.067 0.000 0.997 282 K CB 0.258 32.783 32.500 0.041 0.000 0.807 282 K HN 0.268 nan 8.250 nan 0.000 0.497 283 R N 0.165 120.724 120.500 0.098 0.000 2.316 283 R HA 0.165 4.503 4.340 -0.004 0.000 0.201 283 R C -0.024 176.344 176.300 0.114 0.000 0.888 283 R CA 0.066 56.219 56.100 0.088 0.000 1.041 283 R CB 0.939 31.277 30.300 0.064 0.000 1.115 283 R HN -0.116 nan 8.270 nan 0.000 0.559 284 V N 3.262 123.292 119.914 0.193 0.000 2.432 284 V HA 0.131 4.249 4.120 -0.004 0.000 0.275 284 V C -1.625 174.545 176.094 0.127 0.000 1.043 284 V CA -1.476 60.938 62.300 0.190 0.000 0.925 284 V CB 1.636 33.644 31.823 0.309 0.000 0.985 284 V HN -0.038 nan 8.190 nan 0.000 0.466 285 P HA -0.178 nan 4.420 nan 0.000 0.216 285 P C 1.754 179.000 177.300 -0.089 0.000 1.153 285 P CA 0.983 64.074 63.100 -0.015 0.000 0.858 285 P CB 0.188 31.872 31.700 -0.027 0.000 0.789 286 I N -1.798 118.627 120.570 -0.242 0.000 2.423 286 I HA -0.218 3.950 4.170 -0.004 0.000 0.254 286 I C 1.433 177.297 176.117 -0.421 0.000 1.151 286 I CA 1.578 62.637 61.300 -0.402 0.000 1.421 286 I CB -0.631 37.014 38.000 -0.593 0.000 1.079 286 I HN -0.189 nan 8.210 nan 0.000 0.431 287 F N -0.049 119.909 119.950 0.014 0.000 2.698 287 F HA 0.208 4.733 4.527 -0.004 0.000 0.295 287 F C 1.248 177.060 175.800 0.020 0.000 1.124 287 F CA -0.147 57.863 58.000 0.017 0.000 1.426 287 F CB -0.790 38.223 39.000 0.021 0.000 1.120 287 F HN -0.012 nan 8.300 nan 0.000 0.583 288 Q N 1.233 121.118 119.800 0.142 0.000 2.286 288 Q HA 0.030 4.368 4.340 -0.004 0.000 0.267 288 Q C -0.041 175.999 176.000 0.066 0.000 1.028 288 Q CA 0.173 56.035 55.803 0.099 0.000 0.901 288 Q CB 0.350 29.128 28.738 0.066 0.000 1.183 288 Q HN 0.133 nan 8.270 nan 0.000 0.392 289 D N 0.389 120.832 120.400 0.071 0.000 3.012 289 D HA -0.191 4.447 4.640 -0.004 0.000 0.222 289 D C -0.966 175.362 176.300 0.046 0.000 1.167 289 D CA 1.149 55.180 54.000 0.051 0.000 0.854 289 D CB -0.536 40.283 40.800 0.032 0.000 1.107 289 D HN 0.672 nan 8.370 nan 0.000 0.421 290 A N -0.334 122.528 122.820 0.070 0.000 2.331 290 A HA 0.738 5.055 4.320 -0.004 0.000 0.283 290 A C 0.716 178.339 177.584 0.065 0.000 1.142 290 A CA 0.209 52.283 52.037 0.061 0.000 0.812 290 A CB 1.026 20.076 19.000 0.082 0.000 1.074 290 A HN 0.537 nan 8.150 nan 0.000 0.497 291 A N 3.820 126.659 122.820 0.031 0.000 2.407 291 A HA 0.612 4.929 4.320 -0.004 0.000 0.248 291 A C -2.137 175.466 177.584 0.032 0.000 1.082 291 A CA -1.287 50.756 52.037 0.010 0.000 0.785 291 A CB -0.404 18.581 19.000 -0.025 0.000 1.020 291 A HN 0.677 nan 8.150 nan 0.000 0.489 292 P HA 0.223 nan 4.420 nan 0.000 0.271 292 P C -2.607 174.686 177.300 -0.012 0.000 1.218 292 P CA -0.960 62.158 63.100 0.029 0.000 0.780 292 P CB -0.150 31.575 31.700 0.041 0.000 0.901 293 P HA 0.087 nan 4.420 nan 0.000 0.274 293 P C -0.422 176.832 177.300 -0.076 0.000 1.231 293 P CA -0.081 63.004 63.100 -0.025 0.000 0.790 293 P CB 0.563 32.261 31.700 -0.003 0.000 0.951 294 V N 3.890 123.767 119.914 -0.063 0.000 2.498 294 V HA 0.211 4.329 4.120 -0.004 0.000 0.279 294 V C 0.705 176.746 176.094 -0.089 0.000 1.048 294 V CA -0.229 61.998 62.300 -0.121 0.000 0.967 294 V CB 0.495 32.233 31.823 -0.141 0.000 0.988 294 V HN 0.359 nan 8.190 nan 0.000 0.473 295 I N 4.731 125.213 120.570 -0.146 0.000 2.382 295 I HA 0.351 4.519 4.170 -0.004 0.000 0.286 295 I C -0.481 175.668 176.117 0.054 0.000 1.002 295 I CA -0.629 60.671 61.300 -0.001 0.000 1.135 295 I CB 1.098 39.080 38.000 -0.030 0.000 1.288 295 I HN 0.615 nan 8.210 nan 0.000 0.448 296 H N 6.709 125.839 119.070 0.100 0.000 2.767 296 H HA 0.467 5.021 4.556 -0.004 0.000 0.316 296 H C -0.137 175.263 175.328 0.120 0.000 1.059 296 H CA 0.042 56.149 56.048 0.099 0.000 1.461 296 H CB 0.571 30.369 29.762 0.060 0.000 1.475 296 H HN 0.469 nan 8.280 nan 0.000 0.531 297 I N -0.585 120.101 120.570 0.193 0.000 2.892 297 I HA 0.502 4.670 4.170 -0.004 0.000 0.306 297 I C 0.648 176.817 176.117 0.086 0.000 1.078 297 I CA -1.240 60.138 61.300 0.129 0.000 1.032 297 I CB 2.777 40.829 38.000 0.087 0.000 1.229 297 I HN 0.389 nan 8.210 nan 0.000 0.435 298 R N 1.292 121.823 120.500 0.052 0.000 2.140 298 R HA 0.169 4.507 4.340 -0.004 0.000 0.213 298 R C 0.362 176.672 176.300 0.016 0.000 1.059 298 R CA 1.000 57.121 56.100 0.035 0.000 1.000 298 R CB 0.194 30.509 30.300 0.025 0.000 0.910 298 R HN 0.907 nan 8.270 nan 0.000 0.455 299 S N -1.725 113.973 115.700 -0.003 0.000 2.615 299 S HA 0.258 4.726 4.470 -0.004 0.000 0.269 299 S C 0.161 174.726 174.600 -0.057 0.000 1.161 299 S CA -0.981 57.206 58.200 -0.021 0.000 0.817 299 S CB 2.080 65.269 63.200 -0.019 0.000 1.131 299 S HN 0.014 nan 8.310 nan 0.000 0.467 300 R N 0.172 120.634 120.500 -0.063 0.000 2.159 300 R HA -0.044 4.294 4.340 -0.004 0.000 0.237 300 R C 2.100 178.326 176.300 -0.124 0.000 1.131 300 R CA 1.702 57.740 56.100 -0.104 0.000 0.982 300 R CB -1.098 29.160 30.300 -0.070 0.000 0.868 300 R HN 0.882 nan 8.270 nan 0.000 0.453 301 G N 0.230 108.980 108.800 -0.084 0.000 2.498 301 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.219 301 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.219 301 G C 0.725 175.571 174.900 -0.091 0.000 1.119 301 G CA 0.647 45.701 45.100 -0.077 0.000 0.766 301 G HN 0.314 nan 8.290 nan 0.000 0.552 302 D N 0.133 120.470 120.400 -0.105 0.000 2.347 302 D HA 0.071 4.709 4.640 -0.004 0.000 0.213 302 D C 1.140 177.335 176.300 -0.175 0.000 0.985 302 D CA -0.003 53.938 54.000 -0.099 0.000 0.879 302 D CB 0.338 41.105 40.800 -0.055 0.000 0.919 302 D HN 0.299 nan 8.370 nan 0.000 0.526 303 I N 2.072 122.456 120.570 -0.309 0.000 2.529 303 I HA 0.079 4.247 4.170 -0.004 0.000 0.284 303 I C -1.946 174.043 176.117 -0.214 0.000 1.082 303 I CA -1.836 59.168 61.300 -0.493 0.000 1.406 303 I CB 0.561 38.154 38.000 -0.679 0.000 1.405 303 I HN -0.316 nan 8.210 nan 0.000 0.548 304 P HA -0.048 nan 4.420 nan 0.000 0.265 304 P C 0.168 177.446 177.300 -0.037 0.000 1.187 304 P CA -0.050 63.035 63.100 -0.025 0.000 0.766 304 P CB 0.368 32.103 31.700 0.059 0.000 0.820 305 R N 2.405 122.885 120.500 -0.033 0.000 2.316 305 R HA 0.091 4.429 4.340 -0.004 0.000 0.202 305 R C 0.805 177.100 176.300 -0.009 0.000 1.029 305 R CA 1.167 57.249 56.100 -0.030 0.000 1.018 305 R CB -0.345 29.936 30.300 -0.031 0.000 0.888 305 R HN 0.350 nan 8.270 nan 0.000 0.471 306 A N -0.192 122.634 122.820 0.009 0.000 2.701 306 A HA 0.316 4.634 4.320 -0.004 0.000 0.297 306 A C 0.641 178.250 177.584 0.042 0.000 1.197 306 A CA -0.665 51.390 52.037 0.030 0.000 0.963 306 A CB 0.053 19.082 19.000 0.048 0.000 1.175 306 A HN 0.432 nan 8.150 nan 0.000 0.531 307 C N -0.946 118.371 119.300 0.028 0.000 3.403 307 C HA 0.107 4.565 4.460 -0.004 0.000 0.317 307 C C 2.218 177.219 174.990 0.018 0.000 1.346 307 C CA 0.050 59.092 59.018 0.039 0.000 1.743 307 C CB -0.047 27.733 27.740 0.068 0.000 2.308 307 C HN 0.660 nan 8.230 nan 0.000 0.675 308 Q N 1.637 121.434 119.800 -0.006 0.000 2.135 308 Q HA -0.145 4.193 4.340 -0.004 0.000 0.204 308 Q C 1.604 177.605 176.000 0.003 0.000 0.981 308 Q CA 1.213 57.007 55.803 -0.015 0.000 0.856 308 Q CB -0.250 28.472 28.738 -0.025 0.000 0.902 308 Q HN 0.658 nan 8.270 nan 0.000 0.425 309 K N 0.209 120.613 120.400 0.006 0.000 2.525 309 K HA 0.082 4.399 4.320 -0.004 0.000 0.192 309 K C 1.177 177.780 176.600 0.004 0.000 1.029 309 K CA 0.170 56.461 56.287 0.007 0.000 1.029 309 K CB 0.337 32.841 32.500 0.006 0.000 0.814 309 K HN -0.065 nan 8.250 nan 0.000 0.503 310 S N 0.771 116.475 115.700 0.008 0.000 2.572 310 S HA 0.209 4.677 4.470 -0.004 0.000 0.228 310 S C 0.130 174.740 174.600 0.017 0.000 0.963 310 S CA -0.259 57.935 58.200 -0.010 0.000 0.939 310 S CB 0.169 63.354 63.200 -0.026 0.000 0.804 310 S HN 0.128 nan 8.310 nan 0.000 0.480 311 L N 2.418 123.672 121.223 0.051 0.000 2.334 311 L HA 0.547 4.885 4.340 -0.004 0.000 0.277 311 L C 0.399 177.331 176.870 0.103 0.000 1.075 311 L CA -0.316 54.586 54.840 0.103 0.000 0.804 311 L CB 0.773 42.894 42.059 0.103 0.000 1.174 311 L HN 0.063 nan 8.230 nan 0.000 0.438 312 R N 2.040 122.644 120.500 0.172 0.000 2.799 312 R HA 0.516 4.854 4.340 -0.004 0.000 0.270 312 R C -2.760 173.665 176.300 0.207 0.000 1.010 312 R CA -2.118 54.097 56.100 0.191 0.000 0.916 312 R CB 1.098 31.559 30.300 0.268 0.000 1.228 312 R HN 0.272 nan 8.270 nan 0.000 0.469 313 P HA 0.020 nan 4.420 nan 0.000 0.269 313 P C -0.509 176.825 177.300 0.058 0.000 1.209 313 P CA -0.280 62.872 63.100 0.087 0.000 0.776 313 P CB 0.484 32.218 31.700 0.058 0.000 0.876 314 V N 5.353 125.237 119.914 -0.050 0.000 2.530 314 V HA 0.215 4.333 4.120 -0.004 0.000 0.282 314 V C -1.293 174.635 176.094 -0.276 0.000 1.048 314 V CA -1.049 61.100 62.300 -0.253 0.000 0.997 314 V CB 0.201 31.896 31.823 -0.213 0.000 0.987 314 V HN 0.657 nan 8.190 nan 0.000 0.477 315 P HA 0.358 nan 4.420 nan 0.000 0.277 315 P C -2.264 174.883 177.300 -0.256 0.000 1.271 315 P CA -1.691 61.242 63.100 -0.278 0.000 0.795 315 P CB 0.244 31.778 31.700 -0.277 0.000 1.101 316 P HA -0.029 nan 4.420 nan 0.000 0.218 316 P C 0.250 177.461 177.300 -0.147 0.000 1.149 316 P CA 1.350 64.372 63.100 -0.129 0.000 0.817 316 P CB 0.096 31.748 31.700 -0.081 0.000 0.785 317 S N -0.343 115.256 115.700 -0.168 0.000 2.128 317 S HA 0.268 4.736 4.470 -0.004 0.000 0.157 317 S C -2.552 171.923 174.600 -0.209 0.000 1.650 317 S CA -0.942 57.167 58.200 -0.151 0.000 1.269 317 S CB 0.439 63.590 63.200 -0.081 0.000 1.227 317 S HN 0.094 nan 8.310 nan 0.000 0.405 318 P HA 0.321 nan 4.420 nan 0.000 0.271 318 P C -0.805 176.408 177.300 -0.145 0.000 1.218 318 P CA -0.368 62.399 63.100 -0.556 0.000 0.780 318 P CB 0.676 31.785 31.700 -0.985 0.000 0.901 319 K N 2.562 123.018 120.400 0.093 0.000 2.397 319 K HA 0.347 4.665 4.320 -0.004 0.000 0.253 319 K C 1.344 178.089 176.600 0.240 0.000 0.932 319 K CA -0.930 55.448 56.287 0.152 0.000 0.795 319 K CB 2.096 34.677 32.500 0.135 0.000 1.159 319 K HN 0.330 nan 8.250 nan 0.000 0.424 320 I N 1.103 121.776 120.570 0.171 0.000 2.208 320 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 320 I C 1.509 177.681 176.117 0.091 0.000 1.097 320 I CA 1.702 63.086 61.300 0.139 0.000 1.363 320 I CB -0.076 38.014 38.000 0.151 0.000 1.051 320 I HN 0.647 nan 8.210 nan 0.000 0.413 321 D N 0.668 121.132 120.400 0.106 0.000 2.378 321 D HA -0.143 4.495 4.640 -0.004 0.000 0.227 321 D C 1.631 177.967 176.300 0.061 0.000 1.012 321 D CA 0.636 54.679 54.000 0.072 0.000 0.905 321 D CB -0.334 40.518 40.800 0.086 0.000 0.895 321 D HN 0.314 nan 8.370 nan 0.000 0.532 322 R N -0.761 119.797 120.500 0.097 0.000 2.468 322 R HA 0.377 4.715 4.340 -0.004 0.000 0.280 322 R C 0.922 177.191 176.300 -0.051 0.000 0.963 322 R CA 0.335 56.480 56.100 0.074 0.000 1.083 322 R CB 0.761 31.163 30.300 0.171 0.000 1.200 322 R HN 0.250 nan 8.270 nan 0.000 0.541 323 G N 0.232 108.986 108.800 -0.076 0.000 2.179 323 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.220 323 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.220 323 G C -0.505 174.205 174.900 -0.317 0.000 0.990 323 G CA -0.630 44.333 45.100 -0.229 0.000 0.646 323 G HN 0.281 nan 8.290 nan 0.000 0.517 324 W N 0.961 122.225 121.300 -0.060 0.000 2.507 324 W HA 0.530 5.188 4.660 -0.004 0.000 0.334 324 W C 1.344 177.813 176.519 -0.083 0.000 1.165 324 W CA -0.470 56.837 57.345 -0.064 0.000 1.460 324 W CB 0.927 30.360 29.460 -0.045 0.000 1.404 324 W HN -0.023 nan 8.180 nan 0.000 0.435 325 V N 3.077 123.019 119.914 0.047 0.000 2.323 325 V HA -0.159 3.959 4.120 -0.004 0.000 0.244 325 V C 1.047 177.121 176.094 -0.033 0.000 1.041 325 V CA 1.391 63.673 62.300 -0.031 0.000 1.025 325 V CB -0.718 31.051 31.823 -0.090 0.000 0.656 325 V HN 0.744 nan 8.190 nan 0.000 0.451 326 C N -3.068 116.191 119.300 -0.067 0.000 3.306 326 C HA 0.750 5.208 4.460 -0.004 0.000 0.335 326 C C -0.928 173.933 174.990 -0.214 0.000 1.382 326 C CA -1.019 57.881 59.018 -0.196 0.000 1.254 326 C CB 1.211 28.707 27.740 -0.408 0.000 1.555 326 C HN -0.068 nan 8.230 nan 0.000 0.463 327 V N 1.644 121.401 119.914 -0.261 0.000 2.378 327 V HA 0.472 4.590 4.120 -0.004 0.000 0.288 327 V C -0.583 175.346 176.094 -0.275 0.000 1.016 327 V CA 0.034 62.216 62.300 -0.196 0.000 0.840 327 V CB 1.033 32.781 31.823 -0.124 0.000 0.994 327 V HN 0.733 nan 8.190 nan 0.000 0.431 328 F N 3.313 123.257 119.950 -0.010 0.000 2.427 328 F HA 0.474 4.998 4.527 -0.003 0.000 0.352 328 F C 0.536 176.293 175.800 -0.072 0.000 1.100 328 F CA 0.066 58.046 58.000 -0.032 0.000 1.191 328 F CB 0.999 39.999 39.000 -0.000 0.000 1.128 328 F HN 0.423 nan 8.300 nan 0.000 0.533 329 Q N 4.398 124.229 119.800 0.053 0.000 2.327 329 Q HA 0.492 4.829 4.340 -0.004 0.000 0.270 329 Q C -1.196 174.813 176.000 0.016 0.000 1.022 329 Q CA -0.640 55.134 55.803 -0.049 0.000 0.773 329 Q CB 1.334 29.906 28.738 -0.277 0.000 1.251 329 Q HN 0.689 nan 8.270 nan 0.000 0.457 330 L N 2.425 123.672 121.223 0.041 0.000 2.479 330 L HA 0.151 4.489 4.340 -0.004 0.000 0.248 330 L C 1.475 178.382 176.870 0.063 0.000 1.205 330 L CA -0.077 54.793 54.840 0.051 0.000 0.817 330 L CB 0.458 42.538 42.059 0.035 0.000 1.162 330 L HN 0.765 nan 8.230 nan 0.000 0.486 331 Q N 0.295 120.131 119.800 0.061 0.000 2.224 331 Q HA -0.174 4.164 4.340 -0.004 0.000 0.203 331 Q C 0.897 176.928 176.000 0.051 0.000 0.970 331 Q CA 1.364 57.206 55.803 0.065 0.000 0.865 331 Q CB -0.066 28.701 28.738 0.048 0.000 0.922 331 Q HN 0.698 nan 8.270 nan 0.000 0.445 332 D N -1.293 119.129 120.400 0.037 0.000 2.340 332 D HA 0.019 4.657 4.640 -0.004 0.000 0.220 332 D C 1.093 177.410 176.300 0.028 0.000 1.039 332 D CA 0.849 54.866 54.000 0.029 0.000 0.866 332 D CB 0.224 41.036 40.800 0.021 0.000 0.913 332 D HN 0.280 nan 8.370 nan 0.000 0.523 333 G N 0.270 109.091 108.800 0.034 0.000 2.176 333 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.232 333 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.232 333 G C 0.271 175.178 174.900 0.012 0.000 0.986 333 G CA 0.087 45.202 45.100 0.025 0.000 0.643 333 G HN 0.541 nan 8.290 nan 0.000 0.522 334 K N 2.065 122.475 120.400 0.016 0.000 2.448 334 K HA 0.488 4.806 4.320 -0.004 0.000 0.278 334 K C 0.901 177.511 176.600 0.018 0.000 1.009 334 K CA 0.937 57.234 56.287 0.015 0.000 0.995 334 K CB 0.356 32.868 32.500 0.020 0.000 0.917 334 K HN 0.428 nan 8.250 nan 0.000 0.481 335 T N 1.385 115.949 114.554 0.016 0.000 2.912 335 T HA 0.648 4.995 4.350 -0.004 0.000 0.288 335 T C -0.479 174.256 174.700 0.059 0.000 1.030 335 T CA -1.059 61.056 62.100 0.024 0.000 1.020 335 T CB 0.819 69.678 68.868 -0.015 0.000 1.056 335 T HN 0.348 nan 8.240 nan 0.000 0.480 336 L N 1.583 122.874 121.223 0.114 0.000 2.439 336 L HA 0.650 4.988 4.340 -0.004 0.000 0.270 336 L C 0.481 177.481 176.870 0.218 0.000 0.972 336 L CA -1.044 53.894 54.840 0.163 0.000 0.836 336 L CB 2.205 44.373 42.059 0.181 0.000 1.255 336 L HN 1.033 nan 8.230 nan 0.000 0.404 337 G N 2.643 111.583 108.800 0.234 0.000 2.338 337 G HA2 0.499 4.457 3.960 -0.004 0.000 0.298 337 G HA3 0.499 4.457 3.960 -0.004 0.000 0.298 337 G C -1.084 174.041 174.900 0.375 0.000 1.140 337 G CA -0.413 44.889 45.100 0.337 0.000 0.860 337 G HN 0.368 nan 8.290 nan 0.000 0.470 338 L N 1.806 123.191 121.223 0.270 0.000 2.260 338 L HA 0.652 4.989 4.340 -0.004 0.000 0.289 338 L C -0.022 176.836 176.870 -0.020 0.000 1.057 338 L CA -0.832 54.099 54.840 0.151 0.000 0.811 338 L CB 1.112 43.260 42.059 0.148 0.000 1.184 338 L HN 0.395 nan 8.230 nan 0.000 0.429 339 K N 5.169 125.438 120.400 -0.219 0.000 2.292 339 K HA 0.646 4.964 4.320 -0.004 0.000 0.257 339 K C -0.929 175.441 176.600 -0.384 0.000 0.940 339 K CA -0.388 55.568 56.287 -0.553 0.000 0.811 339 K CB 0.987 32.920 32.500 -0.945 0.000 1.120 339 K HN 0.640 nan 8.250 nan 0.000 0.428 340 I N 0.000 120.329 120.570 -0.401 0.000 2.984 340 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 340 I CA 0.000 61.101 61.300 -0.332 0.000 1.566 340 I CB 0.000 37.744 38.000 -0.426 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494