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 3l27_1_C DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLAPVPPS 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 0.000 176.303 176.300 0.005 0.000 2.045 218 D CA 0.000 54.016 54.000 0.027 0.000 0.868 218 D CB 0.000 40.809 40.800 0.015 0.000 0.688 219 I N 1.889 122.450 120.570 -0.015 0.000 2.493 219 I HA 0.445 4.616 4.170 0.002 0.000 0.298 219 I C 0.455 176.533 176.117 -0.065 0.000 0.998 219 I CA -0.233 61.022 61.300 -0.075 0.000 1.137 219 I CB 1.428 39.307 38.000 -0.202 0.000 1.310 219 I HN 0.388 nan 8.210 nan 0.000 0.445 220 S N 5.387 121.046 115.700 -0.069 0.000 2.632 220 S HA 0.453 4.924 4.470 0.002 0.000 0.267 220 S C 1.091 175.647 174.600 -0.073 0.000 1.276 220 S CA -0.033 58.134 58.200 -0.055 0.000 0.998 220 S CB 1.670 64.844 63.200 -0.043 0.000 0.953 220 S HN 0.812 nan 8.310 nan 0.000 0.547 221 A N 1.462 124.248 122.820 -0.057 0.000 1.902 221 A HA -0.097 4.224 4.320 0.002 0.000 0.217 221 A C 2.155 179.686 177.584 -0.088 0.000 1.181 221 A CA 1.785 53.783 52.037 -0.066 0.000 0.623 221 A CB -0.944 18.032 19.000 -0.041 0.000 0.818 221 A HN 0.960 nan 8.150 nan 0.000 0.443 222 K N -0.582 119.778 120.400 -0.067 0.000 2.057 222 K HA -0.205 4.117 4.320 0.002 0.000 0.207 222 K C 1.166 177.710 176.600 -0.094 0.000 1.049 222 K CA 1.757 58.004 56.287 -0.067 0.000 0.931 222 K CB -0.210 32.270 32.500 -0.032 0.000 0.714 222 K HN 0.365 nan 8.250 nan 0.000 0.440 223 D N 0.774 121.118 120.400 -0.093 0.000 2.149 223 D HA -0.132 4.509 4.640 0.002 0.000 0.201 223 D C 1.829 178.034 176.300 -0.159 0.000 0.972 223 D CA 0.613 54.551 54.000 -0.103 0.000 0.835 223 D CB -0.065 40.678 40.800 -0.095 0.000 0.966 223 D HN 0.164 nan 8.370 nan 0.000 0.476 224 L N 1.119 122.225 121.223 -0.195 0.000 2.072 224 L HA -0.037 4.304 4.340 0.002 0.000 0.205 224 L C 2.246 178.945 176.870 -0.285 0.000 1.079 224 L CA 1.418 56.109 54.840 -0.248 0.000 0.752 224 L CB -0.426 41.502 42.059 -0.218 0.000 0.906 224 L HN -0.156 nan 8.230 nan 0.000 0.436 225 R N -0.328 119.991 120.500 -0.303 0.000 2.115 225 R HA -0.240 4.101 4.340 0.002 0.000 0.239 225 R C 1.990 177.942 176.300 -0.581 0.000 1.133 225 R CA 2.168 57.960 56.100 -0.513 0.000 0.935 225 R CB -0.424 29.597 30.300 -0.465 0.000 0.853 225 R HN 0.460 nan 8.270 nan 0.000 0.433 226 N N 0.608 119.128 118.700 -0.298 0.000 2.166 226 N HA -0.134 4.607 4.740 0.002 0.000 0.186 226 N C 1.902 177.400 175.510 -0.020 0.000 1.019 226 N CA 1.375 54.370 53.050 -0.093 0.000 0.856 226 N CB -0.234 38.248 38.487 -0.008 0.000 0.993 226 N HN 0.348 nan 8.380 nan 0.000 0.426 227 I N 0.794 121.332 120.570 -0.054 0.000 2.226 227 I HA -0.259 3.912 4.170 0.002 0.000 0.245 227 I C 2.168 178.366 176.117 0.135 0.000 1.100 227 I CA 1.069 62.412 61.300 0.071 0.000 1.374 227 I CB -0.135 37.901 38.000 0.059 0.000 1.057 227 I HN 0.097 nan 8.210 nan 0.000 0.413 228 M N -0.919 118.590 119.600 -0.151 0.000 2.132 228 M HA -0.213 4.268 4.480 0.002 0.000 0.263 228 M C 2.360 178.732 176.300 0.121 0.000 1.065 228 M CA 1.757 56.921 55.300 -0.226 0.000 1.122 228 M CB -0.489 31.790 32.600 -0.535 0.000 1.365 228 M HN 0.137 nan 8.290 nan 0.000 0.411 229 Y N 1.023 121.328 120.300 0.008 0.000 2.274 229 Y HA -0.233 4.318 4.550 0.002 0.000 0.290 229 Y C 2.189 178.138 175.900 0.083 0.000 1.145 229 Y CA 0.809 58.942 58.100 0.054 0.000 1.203 229 Y CB -1.270 37.254 38.460 0.108 0.000 0.984 229 Y HN 0.285 nan 8.280 nan 0.000 0.533 230 D N -0.992 119.545 120.400 0.228 0.000 2.190 230 D HA -0.183 4.458 4.640 0.002 0.000 0.200 230 D C 1.551 177.807 176.300 -0.074 0.000 0.992 230 D CA 1.719 55.749 54.000 0.049 0.000 0.854 230 D CB -0.251 40.530 40.800 -0.031 0.000 0.936 230 D HN 0.504 nan 8.370 nan 0.000 0.462 231 H N -1.324 117.855 119.070 0.181 0.000 2.648 231 H HA 0.302 4.859 4.556 0.002 0.000 0.265 231 H C 0.326 175.718 175.328 0.107 0.000 0.961 231 H CA -0.188 55.951 56.048 0.153 0.000 1.185 231 H CB 0.544 30.435 29.762 0.215 0.000 1.449 231 H HN -0.007 nan 8.280 nan 0.000 0.523 232 L N 3.615 124.949 121.223 0.184 0.000 2.305 232 L HA 0.257 4.598 4.340 0.002 0.000 0.281 232 L C -1.991 174.957 176.870 0.131 0.000 1.085 232 L CA -2.175 52.714 54.840 0.081 0.000 0.813 232 L CB 0.915 42.897 42.059 -0.128 0.000 1.157 232 L HN 0.008 nan 8.230 nan 0.000 0.436 233 P HA 0.196 nan 4.420 nan 0.000 0.271 233 P C 0.258 177.687 177.300 0.215 0.000 1.216 233 P CA 0.385 63.562 63.100 0.128 0.000 0.776 233 P CB 1.154 32.892 31.700 0.063 0.000 0.881 234 G N 2.158 111.073 108.800 0.191 0.000 2.632 234 G HA2 -0.014 3.947 3.960 0.002 0.000 0.224 234 G HA3 -0.014 3.947 3.960 0.002 0.000 0.224 234 G C -0.993 173.991 174.900 0.140 0.000 1.341 234 G CA -0.146 45.027 45.100 0.122 0.000 0.880 234 G HN 0.709 nan 8.290 nan 0.000 0.566 235 F N -3.174 116.641 119.950 -0.224 0.000 2.641 235 F HA 0.647 5.175 4.527 0.002 0.000 0.308 235 F C 0.869 176.394 175.800 -0.459 0.000 1.105 235 F CA -0.396 57.270 58.000 -0.557 0.000 0.964 235 F CB 1.407 40.225 39.000 -0.304 0.000 1.294 235 F HN 2.324 nan 8.300 nan 0.000 0.442 236 G N 1.152 109.675 108.800 -0.462 0.000 2.225 236 G HA2 -0.128 3.833 3.960 0.002 0.000 0.267 236 G HA3 -0.128 3.833 3.960 0.002 0.000 0.267 236 G C 0.030 174.871 174.900 -0.099 0.000 1.024 236 G CA 0.476 45.466 45.100 -0.183 0.000 0.784 236 G HN 1.402 nan 8.290 nan 0.000 0.507 237 T N -3.740 110.830 114.554 0.026 0.000 2.847 237 T HA 0.727 5.078 4.350 0.002 0.000 0.279 237 T C 1.807 176.616 174.700 0.182 0.000 0.984 237 T CA 0.397 62.600 62.100 0.171 0.000 0.988 237 T CB 1.632 70.704 68.868 0.341 0.000 1.040 237 T HN 1.349 nan 8.240 nan 0.000 0.528 238 A N 0.208 123.062 122.820 0.058 0.000 1.978 238 A HA 0.076 4.397 4.320 0.002 0.000 0.220 238 A C 1.850 179.313 177.584 -0.202 0.000 1.170 238 A CA 1.153 53.117 52.037 -0.122 0.000 0.636 238 A CB -1.170 17.640 19.000 -0.317 0.000 0.810 238 A HN 0.797 nan 8.150 nan 0.000 0.448 239 F N -0.752 119.249 119.950 0.085 0.000 2.293 239 F HA -0.023 4.507 4.527 0.004 0.000 0.297 239 F C 2.288 178.105 175.800 0.028 0.000 1.089 239 F CA 1.498 59.516 58.000 0.029 0.000 1.377 239 F CB -0.693 38.300 39.000 -0.012 0.000 1.051 239 F HN 0.300 nan 8.300 nan 0.000 0.511 240 H N -0.780 118.440 119.070 0.249 0.000 2.319 240 H HA -0.220 4.337 4.556 0.002 0.000 0.299 240 H C 2.140 177.608 175.328 0.234 0.000 1.092 240 H CA 1.915 58.111 56.048 0.247 0.000 1.302 240 H CB -0.424 29.369 29.762 0.051 0.000 1.373 240 H HN 0.111 nan 8.280 nan 0.000 0.497 241 Q N 0.490 120.442 119.800 0.253 0.000 2.135 241 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 241 Q C 2.200 178.258 176.000 0.097 0.000 0.981 241 Q CA 1.200 57.098 55.803 0.160 0.000 0.856 241 Q CB -0.389 28.417 28.738 0.112 0.000 0.902 241 Q HN 0.460 nan 8.270 nan 0.000 0.425 242 L N -0.825 120.428 121.223 0.050 0.000 2.093 242 L HA -0.069 4.272 4.340 0.002 0.000 0.208 242 L C 1.996 178.881 176.870 0.025 0.000 1.085 242 L CA 1.303 56.144 54.840 0.002 0.000 0.755 242 L CB -0.685 41.341 42.059 -0.055 0.000 0.904 242 L HN 0.127 nan 8.230 nan 0.000 0.435 243 V N 0.124 120.078 119.914 0.068 0.000 2.250 243 V HA -0.429 3.692 4.120 0.002 0.000 0.250 243 V C 2.621 178.715 176.094 0.001 0.000 1.060 243 V CA 2.466 64.769 62.300 0.006 0.000 1.030 243 V CB -0.908 30.920 31.823 0.009 0.000 0.643 243 V HN 0.608 nan 8.190 nan 0.000 0.445 244 Q N -0.780 119.070 119.800 0.083 0.000 2.135 244 Q HA -0.167 4.175 4.340 0.002 0.000 0.204 244 Q C 2.280 178.315 176.000 0.060 0.000 0.981 244 Q CA 1.818 57.665 55.803 0.073 0.000 0.856 244 Q CB -0.390 28.426 28.738 0.131 0.000 0.902 244 Q HN 0.575 nan 8.270 nan 0.000 0.425 245 V N 0.950 120.904 119.914 0.065 0.000 2.307 245 V HA -0.255 3.866 4.120 0.002 0.000 0.245 245 V C 2.135 178.324 176.094 0.157 0.000 1.045 245 V CA 1.590 63.942 62.300 0.087 0.000 1.024 245 V CB -0.423 31.440 31.823 0.068 0.000 0.651 245 V HN 0.352 nan 8.190 nan 0.000 0.449 246 I N -0.577 120.070 120.570 0.128 0.000 2.226 246 I HA -0.280 3.891 4.170 0.002 0.000 0.245 246 I C 2.526 178.768 176.117 0.209 0.000 1.100 246 I CA 1.581 63.018 61.300 0.227 0.000 1.374 246 I CB -0.387 37.602 38.000 -0.019 0.000 1.057 246 I HN 0.373 nan 8.210 nan 0.000 0.413 247 C N 0.358 119.696 119.300 0.064 0.000 2.440 247 C HA -0.145 4.316 4.460 0.002 0.000 0.278 247 C C 2.802 177.810 174.990 0.028 0.000 1.295 247 C CA 0.818 59.846 59.018 0.017 0.000 1.738 247 C CB -0.886 26.819 27.740 -0.059 0.000 1.987 247 C HN 0.457 nan 8.230 nan 0.000 0.492 248 K N 0.884 121.310 120.400 0.043 0.000 2.001 248 K HA -0.086 4.235 4.320 0.002 0.000 0.208 248 K C 1.905 178.515 176.600 0.017 0.000 1.048 248 K CA 1.433 57.737 56.287 0.029 0.000 0.932 248 K CB -0.370 32.151 32.500 0.035 0.000 0.715 248 K HN 0.381 nan 8.250 nan 0.000 0.437 249 L N 0.341 121.586 121.223 0.036 0.000 2.083 249 L HA -0.100 4.241 4.340 0.002 0.000 0.209 249 L C 2.524 179.327 176.870 -0.112 0.000 1.083 249 L CA 1.376 56.181 54.840 -0.058 0.000 0.752 249 L CB -0.696 41.293 42.059 -0.116 0.000 0.899 249 L HN 0.534 nan 8.230 nan 0.000 0.433 250 G N -0.273 108.513 108.800 -0.023 0.000 2.433 250 G HA2 -0.312 3.649 3.960 0.002 0.000 0.216 250 G HA3 -0.312 3.649 3.960 0.002 0.000 0.216 250 G C 1.629 176.516 174.900 -0.023 0.000 1.186 250 G CA 0.874 45.967 45.100 -0.012 0.000 0.779 250 G HN 0.269 nan 8.290 nan 0.000 0.543 251 K N 0.207 120.599 120.400 -0.013 0.000 2.044 251 K HA -0.159 4.163 4.320 0.002 0.000 0.210 251 K C 1.920 178.505 176.600 -0.026 0.000 1.049 251 K CA 1.787 58.063 56.287 -0.018 0.000 0.927 251 K CB -0.174 32.317 32.500 -0.014 0.000 0.713 251 K HN 0.125 nan 8.250 nan 0.000 0.443 252 D N -0.257 120.123 120.400 -0.033 0.000 2.312 252 D HA -0.075 4.566 4.640 0.002 0.000 0.211 252 D C 1.403 177.673 176.300 -0.050 0.000 0.964 252 D CA 1.174 55.152 54.000 -0.037 0.000 0.877 252 D CB 0.211 40.988 40.800 -0.038 0.000 0.924 252 D HN 0.321 nan 8.370 nan 0.000 0.515 253 S N -1.001 114.659 115.700 -0.067 0.000 2.593 253 S HA 0.098 4.569 4.470 0.002 0.000 0.236 253 S C 0.280 174.849 174.600 -0.052 0.000 0.991 253 S CA -0.497 57.659 58.200 -0.074 0.000 0.963 253 S CB -0.400 62.726 63.200 -0.124 0.000 0.865 253 S HN 0.135 nan 8.310 nan 0.000 0.488 254 N N 0.873 119.552 118.700 -0.035 0.000 2.735 254 N HA -0.143 4.599 4.740 0.002 0.000 0.248 254 N C -0.069 175.433 175.510 -0.013 0.000 1.083 254 N CA 0.756 53.794 53.050 -0.020 0.000 0.703 254 N CB -1.530 36.947 38.487 -0.016 0.000 1.005 254 N HN 0.412 nan 8.380 nan 0.000 0.550 255 S N -0.547 115.143 115.700 -0.016 0.000 2.593 255 S HA 0.250 4.722 4.470 0.002 0.000 0.236 255 S C 1.536 176.158 174.600 0.038 0.000 0.991 255 S CA -0.490 57.712 58.200 0.004 0.000 0.963 255 S CB 0.455 63.642 63.200 -0.022 0.000 0.865 255 S HN 0.286 nan 8.310 nan 0.000 0.488 256 L N 1.272 122.513 121.223 0.029 0.000 2.083 256 L HA -0.153 4.188 4.340 0.002 0.000 0.209 256 L C 1.859 178.776 176.870 0.079 0.000 1.083 256 L CA 1.144 56.008 54.840 0.040 0.000 0.752 256 L CB -0.410 41.652 42.059 0.006 0.000 0.899 256 L HN 0.230 nan 8.230 nan 0.000 0.433 257 D N -0.084 120.363 120.400 0.078 0.000 2.123 257 D HA -0.152 4.489 4.640 0.002 0.000 0.200 257 D C 2.136 178.504 176.300 0.114 0.000 0.976 257 D CA 1.044 55.112 54.000 0.114 0.000 0.831 257 D CB 0.021 40.870 40.800 0.081 0.000 0.974 257 D HN 0.318 nan 8.370 nan 0.000 0.469 258 I N 0.703 121.323 120.570 0.084 0.000 2.286 258 I HA -0.227 3.944 4.170 0.002 0.000 0.248 258 I C 2.097 178.279 176.117 0.109 0.000 1.115 258 I CA 0.910 62.257 61.300 0.078 0.000 1.392 258 I CB 0.094 38.133 38.000 0.064 0.000 1.065 258 I HN -0.105 nan 8.210 nan 0.000 0.418 259 I N 0.072 120.722 120.570 0.134 0.000 2.179 259 I HA -0.366 3.805 4.170 0.002 0.000 0.242 259 I C 2.579 178.814 176.117 0.197 0.000 1.088 259 I CA 1.757 63.154 61.300 0.160 0.000 1.357 259 I CB -0.814 37.280 38.000 0.156 0.000 1.051 259 I HN 0.371 nan 8.210 nan 0.000 0.409 260 H N 1.002 120.115 119.070 0.072 0.000 2.352 260 H HA -0.196 4.361 4.556 0.002 0.000 0.299 260 H C 2.285 177.686 175.328 0.121 0.000 1.097 260 H CA 1.404 57.506 56.048 0.089 0.000 1.311 260 H CB 0.272 30.067 29.762 0.054 0.000 1.377 260 H HN 0.364 nan 8.280 nan 0.000 0.504 261 A N 1.003 123.826 122.820 0.005 0.000 1.898 261 A HA -0.159 4.162 4.320 0.002 0.000 0.216 261 A C 2.233 179.797 177.584 -0.033 0.000 1.181 261 A CA 1.594 53.575 52.037 -0.094 0.000 0.620 261 A CB -0.388 18.593 19.000 -0.032 0.000 0.819 261 A HN 0.614 nan 8.150 nan 0.000 0.442 262 E N -1.388 118.836 120.200 0.040 0.000 2.072 262 E HA -0.160 4.191 4.350 0.002 0.000 0.191 262 E C 1.786 178.418 176.600 0.053 0.000 0.985 262 E CA 1.164 57.590 56.400 0.042 0.000 0.801 262 E CB -0.297 29.445 29.700 0.069 0.000 0.750 262 E HN 0.644 nan 8.360 nan 0.000 0.452 263 F N 2.465 122.397 119.950 -0.030 0.000 2.091 263 F HA -0.265 4.263 4.527 0.002 0.000 0.299 263 F C 2.351 178.098 175.800 -0.087 0.000 1.103 263 F CA 1.626 59.601 58.000 -0.041 0.000 1.228 263 F CB -0.075 38.932 39.000 0.011 0.000 0.984 263 F HN -0.075 nan 8.300 nan 0.000 0.477 264 Q N 0.201 119.959 119.800 -0.069 0.000 2.084 264 Q HA -0.142 4.200 4.340 0.002 0.000 0.202 264 Q C 2.512 178.387 176.000 -0.209 0.000 0.978 264 Q CA 1.523 57.211 55.803 -0.193 0.000 0.844 264 Q CB -1.040 27.590 28.738 -0.179 0.000 0.898 264 Q HN 0.547 nan 8.270 nan 0.000 0.426 265 A N 0.637 123.368 122.820 -0.148 0.000 1.929 265 A HA -0.104 4.217 4.320 0.002 0.000 0.216 265 A C 2.470 179.966 177.584 -0.147 0.000 1.176 265 A CA 1.494 53.459 52.037 -0.122 0.000 0.628 265 A CB -0.426 18.527 19.000 -0.078 0.000 0.816 265 A HN 0.292 nan 8.150 nan 0.000 0.444 266 S N 0.133 115.729 115.700 -0.174 0.000 2.359 266 S HA -0.148 4.324 4.470 0.002 0.000 0.224 266 S C 1.840 176.290 174.600 -0.249 0.000 1.035 266 S CA 1.599 59.685 58.200 -0.191 0.000 1.018 266 S CB -0.501 62.583 63.200 -0.195 0.000 0.876 266 S HN 0.520 nan 8.310 nan 0.000 0.448 267 L N 1.063 122.060 121.223 -0.377 0.000 2.017 267 L HA -0.141 4.200 4.340 0.002 0.000 0.208 267 L C 2.845 179.582 176.870 -0.223 0.000 1.073 267 L CA 1.231 55.851 54.840 -0.368 0.000 0.745 267 L CB -0.814 40.921 42.059 -0.539 0.000 0.894 267 L HN 0.331 nan 8.230 nan 0.000 0.432 268 A N 0.171 122.879 122.820 -0.188 0.000 1.908 268 A HA -0.243 4.078 4.320 0.002 0.000 0.218 268 A C 2.085 179.610 177.584 -0.098 0.000 1.181 268 A CA 1.857 53.822 52.037 -0.120 0.000 0.627 268 A CB -0.501 18.438 19.000 -0.102 0.000 0.818 268 A HN 0.484 nan 8.150 nan 0.000 0.445 269 E N -1.867 118.271 120.200 -0.104 0.000 2.409 269 E HA 0.191 4.542 4.350 0.002 0.000 0.198 269 E C 1.188 177.741 176.600 -0.079 0.000 1.024 269 E CA 0.462 56.813 56.400 -0.081 0.000 0.861 269 E CB -0.139 29.514 29.700 -0.079 0.000 0.788 269 E HN 0.807 nan 8.360 nan 0.000 0.521 270 G N 1.391 110.133 108.800 -0.097 0.000 2.168 270 G HA2 -0.176 3.785 3.960 0.002 0.000 0.197 270 G HA3 -0.176 3.785 3.960 0.002 0.000 0.197 270 G C -0.403 174.440 174.900 -0.095 0.000 0.997 270 G CA -0.166 44.883 45.100 -0.086 0.000 0.658 270 G HN 0.148 nan 8.290 nan 0.000 0.513 271 D N 1.379 121.707 120.400 -0.119 0.000 2.362 271 D HA 0.493 5.134 4.640 0.002 0.000 0.242 271 D C 1.306 177.523 176.300 -0.138 0.000 1.132 271 D CA 0.711 54.640 54.000 -0.119 0.000 0.907 271 D CB 1.172 41.893 40.800 -0.131 0.000 1.195 271 D HN 0.541 nan 8.370 nan 0.000 0.429 272 S N 1.684 117.312 115.700 -0.120 0.000 2.573 272 S HA 0.120 4.591 4.470 0.002 0.000 0.277 272 S C -1.623 172.885 174.600 -0.154 0.000 1.346 272 S CA -0.906 57.216 58.200 -0.129 0.000 1.034 272 S CB 1.209 64.330 63.200 -0.132 0.000 0.879 272 S HN 0.304 nan 8.310 nan 0.000 0.528 273 P HA -0.141 nan 4.420 nan 0.000 0.218 273 P C 1.050 178.334 177.300 -0.028 0.000 1.149 273 P CA 1.209 64.271 63.100 -0.062 0.000 0.817 273 P CB 0.027 31.776 31.700 0.083 0.000 0.785 274 Q N -0.170 119.489 119.800 -0.236 0.000 2.061 274 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 274 Q C 2.589 178.498 176.000 -0.152 0.000 0.984 274 Q CA 2.031 57.542 55.803 -0.487 0.000 0.846 274 Q CB -1.624 26.438 28.738 -1.128 0.000 0.902 274 Q HN 0.240 nan 8.270 nan 0.000 0.421 275 C N 0.212 119.437 119.300 -0.125 0.000 2.429 275 C HA -0.103 4.358 4.460 0.002 0.000 0.277 275 C C 2.842 177.824 174.990 -0.013 0.000 1.262 275 C CA 0.520 59.510 59.018 -0.046 0.000 1.733 275 C CB -1.417 26.284 27.740 -0.064 0.000 2.010 275 C HN 0.663 nan 8.230 nan 0.000 0.483 276 A N 0.596 123.398 122.820 -0.030 0.000 1.917 276 A HA -0.180 4.141 4.320 0.002 0.000 0.219 276 A C 2.102 179.769 177.584 0.138 0.000 1.182 276 A CA 1.784 53.825 52.037 0.007 0.000 0.633 276 A CB -0.658 18.249 19.000 -0.156 0.000 0.819 276 A HN 0.646 nan 8.150 nan 0.000 0.448 277 L N -0.957 120.373 121.223 0.178 0.000 2.027 277 L HA -0.161 4.180 4.340 0.002 0.000 0.206 277 L C 2.513 179.403 176.870 0.033 0.000 1.074 277 L CA 1.292 56.207 54.840 0.125 0.000 0.745 277 L CB -0.572 41.590 42.059 0.172 0.000 0.898 277 L HN 0.359 nan 8.230 nan 0.000 0.433 278 I N -0.636 119.974 120.570 0.067 0.000 2.208 278 I HA -0.291 3.881 4.170 0.002 0.000 0.245 278 I C 2.782 178.889 176.117 -0.017 0.000 1.097 278 I CA 1.078 62.391 61.300 0.022 0.000 1.363 278 I CB -0.333 37.700 38.000 0.055 0.000 1.051 278 I HN 0.339 nan 8.210 nan 0.000 0.413 279 Q N 0.451 120.252 119.800 0.002 0.000 2.096 279 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 279 Q C 2.371 178.370 176.000 -0.002 0.000 0.982 279 Q CA 1.713 57.516 55.803 0.000 0.000 0.850 279 Q CB -0.418 28.321 28.738 0.002 0.000 0.901 279 Q HN 0.569 nan 8.270 nan 0.000 0.422 280 I N 0.942 121.506 120.570 -0.010 0.000 2.151 280 I HA -0.328 3.843 4.170 0.002 0.000 0.243 280 I C 2.525 178.555 176.117 -0.145 0.000 1.080 280 I CA 1.899 63.179 61.300 -0.033 0.000 1.339 280 I CB -0.606 37.364 38.000 -0.049 0.000 1.039 280 I HN 0.318 nan 8.210 nan 0.000 0.409 281 T N -1.646 112.720 114.554 -0.314 0.000 2.915 281 T HA -0.163 4.189 4.350 0.002 0.000 0.269 281 T C 1.763 176.449 174.700 -0.025 0.000 1.071 281 T CA 1.091 62.968 62.100 -0.371 0.000 1.132 281 T CB -0.247 68.416 68.868 -0.341 0.000 0.878 281 T HN 0.319 nan 8.240 nan 0.000 0.479 282 K N 0.146 120.544 120.400 -0.003 0.000 2.243 282 K HA 0.219 4.540 4.320 0.002 0.000 0.201 282 K C 2.625 179.266 176.600 0.068 0.000 1.051 282 K CA 0.471 56.783 56.287 0.041 0.000 0.970 282 K CB 0.154 32.666 32.500 0.020 0.000 0.755 282 K HN 0.311 nan 8.250 nan 0.000 0.465 283 R N -0.058 120.489 120.500 0.078 0.000 2.221 283 R HA 0.150 4.491 4.340 0.002 0.000 0.195 283 R C 0.073 176.447 176.300 0.123 0.000 0.956 283 R CA -0.002 56.148 56.100 0.084 0.000 1.064 283 R CB 0.658 30.994 30.300 0.060 0.000 1.049 283 R HN -0.121 nan 8.270 nan 0.000 0.534 284 V N 3.656 123.694 119.914 0.207 0.000 2.508 284 V HA 0.067 4.189 4.120 0.002 0.000 0.281 284 V C -1.565 174.637 176.094 0.180 0.000 1.041 284 V CA -1.050 61.387 62.300 0.229 0.000 1.016 284 V CB 1.396 33.433 31.823 0.357 0.000 0.984 284 V HN 0.038 nan 8.190 nan 0.000 0.478 285 P HA -0.187 nan 4.420 nan 0.000 0.217 285 P C 1.625 178.899 177.300 -0.043 0.000 1.148 285 P CA 1.044 64.157 63.100 0.022 0.000 0.834 285 P CB 0.187 31.887 31.700 0.001 0.000 0.783 286 I N -2.101 118.367 120.570 -0.170 0.000 2.614 286 I HA -0.137 4.034 4.170 0.002 0.000 0.258 286 I C 1.354 177.210 176.117 -0.435 0.000 1.189 286 I CA 1.186 62.278 61.300 -0.347 0.000 1.462 286 I CB -0.586 37.114 38.000 -0.501 0.000 1.092 286 I HN -0.202 nan 8.210 nan 0.000 0.442 287 F N 0.079 120.039 119.950 0.016 0.000 2.780 287 F HA 0.142 4.669 4.527 0.001 0.000 0.299 287 F C 1.431 177.244 175.800 0.022 0.000 1.146 287 F CA 0.060 58.072 58.000 0.020 0.000 1.428 287 F CB -0.941 38.073 39.000 0.024 0.000 1.115 287 F HN 0.052 nan 8.300 nan 0.000 0.583 288 Q N 1.430 121.298 119.800 0.114 0.000 2.274 288 Q HA -0.070 4.271 4.340 0.002 0.000 0.280 288 Q C 0.492 176.528 176.000 0.059 0.000 1.047 288 Q CA 0.372 56.224 55.803 0.082 0.000 0.907 288 Q CB 0.227 28.993 28.738 0.048 0.000 1.171 288 Q HN 0.318 nan 8.270 nan 0.000 0.381 289 D N 1.231 121.671 120.400 0.068 0.000 3.067 289 D HA -0.246 4.395 4.640 0.002 0.000 0.216 289 D C -0.927 175.407 176.300 0.057 0.000 1.162 289 D CA 1.188 55.220 54.000 0.054 0.000 0.960 289 D CB -0.681 40.138 40.800 0.031 0.000 1.129 289 D HN 0.683 nan 8.370 nan 0.000 0.408 290 A N -0.350 122.518 122.820 0.081 0.000 2.440 290 A HA 0.620 4.941 4.320 0.002 0.000 0.251 290 A C 0.672 178.308 177.584 0.088 0.000 1.089 290 A CA 0.408 52.489 52.037 0.074 0.000 0.779 290 A CB 0.717 19.771 19.000 0.090 0.000 1.022 290 A HN 0.638 nan 8.150 nan 0.000 0.492 291 A N 4.271 127.123 122.820 0.055 0.000 2.303 291 A HA 0.769 5.091 4.320 0.002 0.000 0.317 291 A C -2.240 175.374 177.584 0.049 0.000 1.149 291 A CA -1.751 50.312 52.037 0.044 0.000 0.822 291 A CB 0.082 19.086 19.000 0.007 0.000 1.131 291 A HN 0.704 nan 8.150 nan 0.000 0.493 292 P HA 0.269 nan 4.420 nan 0.000 0.272 292 P C -2.607 174.692 177.300 -0.001 0.000 1.230 292 P CA -0.901 62.221 63.100 0.037 0.000 0.788 292 P CB -0.282 31.446 31.700 0.045 0.000 0.949 293 P HA 0.122 nan 4.420 nan 0.000 0.274 293 P C -0.681 176.580 177.300 -0.066 0.000 1.237 293 P CA -0.125 62.962 63.100 -0.020 0.000 0.793 293 P CB 0.493 32.186 31.700 -0.011 0.000 0.977 294 V N 3.064 122.957 119.914 -0.035 0.000 2.394 294 V HA 0.317 4.438 4.120 0.002 0.000 0.282 294 V C 0.553 176.628 176.094 -0.031 0.000 1.031 294 V CA -0.476 61.771 62.300 -0.088 0.000 0.881 294 V CB 0.851 32.637 31.823 -0.062 0.000 0.982 294 V HN 0.356 nan 8.190 nan 0.000 0.451 295 I N 4.601 125.093 120.570 -0.130 0.000 2.339 295 I HA 0.377 4.548 4.170 0.002 0.000 0.290 295 I C -0.591 175.551 176.117 0.041 0.000 0.994 295 I CA -0.580 60.730 61.300 0.016 0.000 1.191 295 I CB 1.088 39.062 38.000 -0.044 0.000 1.343 295 I HN 0.619 nan 8.210 nan 0.000 0.458 296 H N 6.922 126.039 119.070 0.079 0.000 2.690 296 H HA 0.487 5.044 4.556 0.002 0.000 0.289 296 H C -0.158 175.228 175.328 0.095 0.000 1.089 296 H CA -0.348 55.749 56.048 0.082 0.000 1.299 296 H CB 0.485 30.275 29.762 0.048 0.000 1.405 296 H HN 0.464 nan 8.280 nan 0.000 0.463 297 I N -1.043 119.631 120.570 0.172 0.000 2.957 297 I HA 0.516 4.687 4.170 0.002 0.000 0.310 297 I C 1.271 177.436 176.117 0.080 0.000 1.063 297 I CA -1.318 60.056 61.300 0.124 0.000 1.033 297 I CB 2.603 40.669 38.000 0.109 0.000 1.230 297 I HN 0.346 nan 8.210 nan 0.000 0.447 298 R N 1.697 122.228 120.500 0.051 0.000 2.057 298 R HA 0.020 4.361 4.340 0.002 0.000 0.229 298 R C 0.589 176.900 176.300 0.018 0.000 1.136 298 R CA 1.737 57.857 56.100 0.035 0.000 0.952 298 R CB 0.073 30.388 30.300 0.025 0.000 0.848 298 R HN 0.950 nan 8.270 nan 0.000 0.430 299 S N -2.256 113.443 115.700 -0.002 0.000 2.671 299 S HA 0.239 4.710 4.470 0.002 0.000 0.277 299 S C 0.287 174.856 174.600 -0.052 0.000 1.165 299 S CA -0.972 57.217 58.200 -0.018 0.000 0.822 299 S CB 1.722 64.913 63.200 -0.016 0.000 1.150 299 S HN 0.299 nan 8.310 nan 0.000 0.479 300 R N 0.256 120.720 120.500 -0.060 0.000 2.120 300 R HA 0.014 4.355 4.340 0.002 0.000 0.234 300 R C 1.983 178.210 176.300 -0.122 0.000 1.123 300 R CA 1.854 57.892 56.100 -0.103 0.000 0.975 300 R CB -1.276 28.979 30.300 -0.075 0.000 0.866 300 R HN 0.867 nan 8.270 nan 0.000 0.446 301 G N 0.098 108.851 108.800 -0.079 0.000 2.527 301 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 301 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 301 G C 0.698 175.550 174.900 -0.081 0.000 1.117 301 G CA 0.812 45.870 45.100 -0.070 0.000 0.759 301 G HN 0.385 nan 8.290 nan 0.000 0.556 302 D N 0.073 120.414 120.400 -0.098 0.000 2.347 302 D HA 0.069 4.710 4.640 0.002 0.000 0.213 302 D C 1.059 177.263 176.300 -0.160 0.000 0.985 302 D CA 0.041 53.987 54.000 -0.090 0.000 0.879 302 D CB 0.504 41.273 40.800 -0.051 0.000 0.919 302 D HN 0.302 nan 8.370 nan 0.000 0.526 303 I N 2.364 122.762 120.570 -0.287 0.000 2.441 303 I HA 0.098 4.269 4.170 0.002 0.000 0.287 303 I C -2.097 173.891 176.117 -0.215 0.000 1.049 303 I CA -1.850 59.183 61.300 -0.445 0.000 1.381 303 I CB 0.760 38.357 38.000 -0.671 0.000 1.409 303 I HN -0.375 nan 8.210 nan 0.000 0.523 304 P HA 0.005 nan 4.420 nan 0.000 0.264 304 P C 0.572 177.821 177.300 -0.085 0.000 1.183 304 P CA -0.052 63.009 63.100 -0.065 0.000 0.763 304 P CB 0.498 32.182 31.700 -0.026 0.000 0.807 305 R N 3.877 124.334 120.500 -0.071 0.000 2.113 305 R HA -0.259 4.082 4.340 0.002 0.000 0.244 305 R C 1.683 177.920 176.300 -0.106 0.000 1.142 305 R CA 2.237 58.288 56.100 -0.081 0.000 0.953 305 R CB -0.847 29.415 30.300 -0.064 0.000 0.860 305 R HN 0.551 nan 8.270 nan 0.000 0.438 306 A N -0.475 122.251 122.820 -0.156 0.000 2.216 306 A HA -0.096 4.225 4.320 0.002 0.000 0.214 306 A C 1.998 179.540 177.584 -0.069 0.000 1.160 306 A CA 1.168 53.115 52.037 -0.148 0.000 0.725 306 A CB -0.407 18.448 19.000 -0.242 0.000 0.784 306 A HN 0.572 nan 8.150 nan 0.000 0.472 307 C N -0.547 118.721 119.300 -0.055 0.000 2.696 307 C HA 0.096 4.557 4.460 0.002 0.000 0.264 307 C C 2.305 177.276 174.990 -0.032 0.000 1.288 307 C CA 0.026 59.033 59.018 -0.019 0.000 1.717 307 C CB -0.678 27.075 27.740 0.022 0.000 1.893 307 C HN 0.584 nan 8.230 nan 0.000 0.577 308 Q N 1.169 120.937 119.800 -0.054 0.000 2.297 308 Q HA -0.029 4.312 4.340 0.002 0.000 0.204 308 Q C 1.448 177.431 176.000 -0.029 0.000 0.962 308 Q CA 0.953 56.724 55.803 -0.053 0.000 0.879 308 Q CB -0.088 28.615 28.738 -0.059 0.000 0.947 308 Q HN 0.673 nan 8.270 nan 0.000 0.462 309 K N -0.184 120.202 120.400 -0.024 0.000 2.410 309 K HA 0.190 4.511 4.320 0.002 0.000 0.200 309 K C 0.678 177.272 176.600 -0.011 0.000 1.023 309 K CA -0.036 56.243 56.287 -0.014 0.000 1.149 309 K CB 0.692 33.183 32.500 -0.015 0.000 0.859 309 K HN -0.127 nan 8.250 nan 0.000 0.514 310 S N 0.812 116.507 115.700 -0.007 0.000 2.663 310 S HA 0.269 4.740 4.470 0.002 0.000 0.243 310 S C -0.120 174.491 174.600 0.018 0.000 1.009 310 S CA -0.372 57.819 58.200 -0.015 0.000 0.988 310 S CB 0.306 63.487 63.200 -0.032 0.000 0.896 310 S HN 0.136 nan 8.310 nan 0.000 0.502 311 L N 1.849 123.099 121.223 0.045 0.000 2.325 311 L HA 0.892 5.233 4.340 0.002 0.000 0.278 311 L C -0.087 176.849 176.870 0.111 0.000 1.023 311 L CA -0.570 54.332 54.840 0.104 0.000 0.811 311 L CB 1.644 43.755 42.059 0.087 0.000 1.249 311 L HN 0.169 nan 8.230 nan 0.000 0.431 312 A N 3.277 126.212 122.820 0.192 0.000 2.606 312 A HA 0.829 5.150 4.320 0.002 0.000 0.293 312 A C -2.830 174.898 177.584 0.240 0.000 1.082 312 A CA -1.460 50.705 52.037 0.214 0.000 0.685 312 A CB 1.483 20.627 19.000 0.240 0.000 1.284 312 A HN 0.408 nan 8.150 nan 0.000 0.408 313 P HA 0.214 nan 4.420 nan 0.000 0.264 313 P C -0.385 176.903 177.300 -0.020 0.000 1.183 313 P CA 0.092 63.234 63.100 0.071 0.000 0.763 313 P CB 0.355 32.085 31.700 0.050 0.000 0.807 314 V N 6.086 125.910 119.914 -0.151 0.000 2.508 314 V HA 0.182 4.303 4.120 0.002 0.000 0.281 314 V C -1.174 174.675 176.094 -0.408 0.000 1.041 314 V CA -1.009 61.041 62.300 -0.416 0.000 1.016 314 V CB 0.169 31.819 31.823 -0.287 0.000 0.984 314 V HN 0.652 nan 8.190 nan 0.000 0.478 315 P HA 0.337 nan 4.420 nan 0.000 0.277 315 P C -2.216 174.914 177.300 -0.283 0.000 1.271 315 P CA -1.580 61.308 63.100 -0.354 0.000 0.795 315 P CB 0.263 31.753 31.700 -0.349 0.000 1.101 316 P HA -0.091 nan 4.420 nan 0.000 0.215 316 P C 0.790 178.008 177.300 -0.137 0.000 1.157 316 P CA 1.581 64.606 63.100 -0.126 0.000 0.874 316 P CB 0.055 31.709 31.700 -0.078 0.000 0.790 317 S N -0.777 114.838 115.700 -0.141 0.000 2.112 317 S HA 0.302 4.773 4.470 0.002 0.000 0.151 317 S C -2.614 171.903 174.600 -0.139 0.000 1.723 317 S CA -1.499 56.634 58.200 -0.112 0.000 1.263 317 S CB -0.400 62.766 63.200 -0.056 0.000 1.194 317 S HN -0.101 nan 8.310 nan 0.000 0.419 318 P HA 0.276 nan 4.420 nan 0.000 0.269 318 P C -0.874 176.414 177.300 -0.020 0.000 1.209 318 P CA -0.202 62.709 63.100 -0.314 0.000 0.776 318 P CB 0.629 32.005 31.700 -0.540 0.000 0.876 319 K N 1.917 122.418 120.400 0.168 0.000 2.316 319 K HA 0.367 4.688 4.320 0.002 0.000 0.251 319 K C 1.383 178.124 176.600 0.235 0.000 0.934 319 K CA -0.825 55.567 56.287 0.175 0.000 0.802 319 K CB 1.996 34.584 32.500 0.147 0.000 1.171 319 K HN 0.266 nan 8.250 nan 0.000 0.426 320 I N 1.318 121.991 120.570 0.173 0.000 2.226 320 I HA -0.292 3.879 4.170 0.002 0.000 0.245 320 I C 1.708 177.870 176.117 0.074 0.000 1.100 320 I CA 1.503 62.883 61.300 0.132 0.000 1.374 320 I CB -0.197 37.894 38.000 0.151 0.000 1.057 320 I HN 0.726 nan 8.210 nan 0.000 0.413 321 D N 0.622 121.078 120.400 0.094 0.000 2.378 321 D HA -0.153 4.488 4.640 0.002 0.000 0.227 321 D C 1.687 178.011 176.300 0.041 0.000 1.012 321 D CA 0.630 54.661 54.000 0.052 0.000 0.905 321 D CB -0.252 40.597 40.800 0.082 0.000 0.895 321 D HN 0.213 nan 8.370 nan 0.000 0.532 322 R N -0.388 120.155 120.500 0.071 0.000 2.393 322 R HA 0.327 4.668 4.340 0.002 0.000 0.244 322 R C 1.279 177.509 176.300 -0.117 0.000 0.920 322 R CA 0.487 56.611 56.100 0.040 0.000 1.076 322 R CB 0.281 30.677 30.300 0.161 0.000 1.119 322 R HN 0.351 nan 8.270 nan 0.000 0.524 323 G N 0.386 109.109 108.800 -0.128 0.000 2.159 323 G HA2 -0.223 3.738 3.960 0.002 0.000 0.227 323 G HA3 -0.223 3.738 3.960 0.002 0.000 0.227 323 G C -0.528 174.138 174.900 -0.390 0.000 0.986 323 G CA -0.398 44.537 45.100 -0.275 0.000 0.651 323 G HN 0.321 nan 8.290 nan 0.000 0.523 324 W N 0.816 122.088 121.300 -0.046 0.000 2.433 324 W HA 0.559 5.221 4.660 0.003 0.000 0.331 324 W C 1.275 177.752 176.519 -0.070 0.000 1.110 324 W CA -0.679 56.633 57.345 -0.054 0.000 1.450 324 W CB 0.990 30.427 29.460 -0.038 0.000 1.348 324 W HN -0.029 nan 8.180 nan 0.000 0.415 325 V N 2.747 122.695 119.914 0.057 0.000 2.346 325 V HA -0.148 3.973 4.120 0.002 0.000 0.244 325 V C 1.050 177.131 176.094 -0.022 0.000 1.037 325 V CA 1.267 63.556 62.300 -0.018 0.000 1.029 325 V CB -0.703 31.062 31.823 -0.097 0.000 0.663 325 V HN 0.729 nan 8.190 nan 0.000 0.454 326 C N -2.700 116.564 119.300 -0.060 0.000 3.306 326 C HA 0.777 5.238 4.460 0.002 0.000 0.335 326 C C -0.979 173.874 174.990 -0.229 0.000 1.382 326 C CA -0.971 57.934 59.018 -0.189 0.000 1.254 326 C CB 1.235 28.757 27.740 -0.363 0.000 1.555 326 C HN -0.046 nan 8.230 nan 0.000 0.463 327 V N 1.585 121.323 119.914 -0.294 0.000 2.487 327 V HA 0.507 4.629 4.120 0.002 0.000 0.298 327 V C -0.649 175.228 176.094 -0.361 0.000 1.028 327 V CA -0.050 62.108 62.300 -0.237 0.000 0.860 327 V CB 1.301 33.037 31.823 -0.146 0.000 0.991 327 V HN 0.753 nan 8.190 nan 0.000 0.427 328 F N 3.090 123.019 119.950 -0.035 0.000 2.410 328 F HA 0.487 5.013 4.527 -0.001 0.000 0.348 328 F C 0.507 176.238 175.800 -0.116 0.000 1.106 328 F CA -0.023 57.938 58.000 -0.065 0.000 1.163 328 F CB 1.006 39.991 39.000 -0.026 0.000 1.129 328 F HN 0.446 nan 8.300 nan 0.000 0.516 329 Q N 3.503 123.274 119.800 -0.049 0.000 2.333 329 Q HA 0.492 4.833 4.340 0.002 0.000 0.265 329 Q C -1.321 174.660 176.000 -0.032 0.000 0.989 329 Q CA -0.887 54.840 55.803 -0.127 0.000 0.842 329 Q CB 1.132 29.634 28.738 -0.392 0.000 1.262 329 Q HN 0.543 nan 8.270 nan 0.000 0.451 330 L N 2.519 123.748 121.223 0.011 0.000 2.454 330 L HA 0.185 4.526 4.340 0.002 0.000 0.256 330 L C 1.415 178.309 176.870 0.040 0.000 1.136 330 L CA 0.416 55.275 54.840 0.030 0.000 0.804 330 L CB 0.636 42.707 42.059 0.020 0.000 1.181 330 L HN 0.787 nan 8.230 nan 0.000 0.469 331 Q N 0.038 119.863 119.800 0.043 0.000 2.226 331 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 331 Q C 0.770 176.792 176.000 0.036 0.000 0.975 331 Q CA 1.558 57.390 55.803 0.047 0.000 0.866 331 Q CB 0.107 28.868 28.738 0.039 0.000 0.915 331 Q HN 0.814 nan 8.270 nan 0.000 0.440 332 D N -2.167 118.248 120.400 0.025 0.000 2.355 332 D HA 0.010 4.651 4.640 0.002 0.000 0.218 332 D C 1.134 177.445 176.300 0.018 0.000 1.004 332 D CA 1.008 55.019 54.000 0.019 0.000 0.880 332 D CB 0.209 41.017 40.800 0.012 0.000 0.911 332 D HN 0.281 nan 8.370 nan 0.000 0.528 333 G N -0.246 108.566 108.800 0.021 0.000 2.253 333 G HA2 -0.260 3.701 3.960 0.002 0.000 0.209 333 G HA3 -0.260 3.701 3.960 0.002 0.000 0.209 333 G C 0.228 175.132 174.900 0.006 0.000 0.997 333 G CA -0.087 45.023 45.100 0.017 0.000 0.640 333 G HN 0.479 nan 8.290 nan 0.000 0.496 334 K N 2.108 122.512 120.400 0.007 0.000 2.436 334 K HA 0.423 4.744 4.320 0.002 0.000 0.275 334 K C 0.404 177.007 176.600 0.004 0.000 0.999 334 K CA 0.970 57.260 56.287 0.005 0.000 0.980 334 K CB 0.217 32.722 32.500 0.009 0.000 0.919 334 K HN 0.429 nan 8.250 nan 0.000 0.484 335 T N 1.509 116.064 114.554 0.001 0.000 2.856 335 T HA 0.577 4.929 4.350 0.002 0.000 0.283 335 T C -0.283 174.440 174.700 0.039 0.000 1.008 335 T CA -0.994 61.108 62.100 0.004 0.000 0.997 335 T CB 1.026 69.873 68.868 -0.036 0.000 0.992 335 T HN 0.427 nan 8.240 nan 0.000 0.454 336 L N 2.204 123.486 121.223 0.099 0.000 2.406 336 L HA 0.656 4.997 4.340 0.002 0.000 0.272 336 L C 0.574 177.574 176.870 0.217 0.000 0.980 336 L CA -1.053 53.877 54.840 0.151 0.000 0.831 336 L CB 2.123 44.280 42.059 0.163 0.000 1.253 336 L HN 1.028 nan 8.230 nan 0.000 0.406 337 G N 2.771 111.703 108.800 0.220 0.000 2.338 337 G HA2 0.479 4.441 3.960 0.002 0.000 0.298 337 G HA3 0.479 4.441 3.960 0.002 0.000 0.298 337 G C -1.017 174.109 174.900 0.378 0.000 1.140 337 G CA -0.429 44.858 45.100 0.312 0.000 0.860 337 G HN 0.392 nan 8.290 nan 0.000 0.470 338 L N 1.845 123.234 121.223 0.277 0.000 2.278 338 L HA 0.632 4.973 4.340 0.002 0.000 0.287 338 L C -0.002 176.889 176.870 0.035 0.000 1.072 338 L CA -0.686 54.262 54.840 0.181 0.000 0.819 338 L CB 1.033 43.187 42.059 0.158 0.000 1.176 338 L HN 0.371 nan 8.230 nan 0.000 0.435 339 K N 5.952 126.284 120.400 -0.114 0.000 2.292 339 K HA 0.691 5.012 4.320 0.002 0.000 0.257 339 K C -0.872 175.523 176.600 -0.342 0.000 0.940 339 K CA -0.567 55.475 56.287 -0.408 0.000 0.811 339 K CB 0.999 33.153 32.500 -0.577 0.000 1.120 339 K HN 0.631 nan 8.250 nan 0.000 0.428 340 I N 0.000 120.336 120.570 -0.389 0.000 2.984 340 I HA 0.000 4.171 4.170 0.002 0.000 0.288 340 I CA 0.000 61.125 61.300 -0.292 0.000 1.566 340 I CB 0.000 37.787 38.000 -0.355 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494