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_D DATA FIRST_RESID 217 DATA SEQUENCE PDISAKDLRN IMYDHLPGFG TAFHQLVQVI CKLGKDSNSL DIIHAEFQAS DATA SEQUENCE LAEGDSPQCA LIQITKRVPI FQDAAPPVIH IRSRGDIPRA CQKSLAPVPP DATA SEQUENCE SPKIDRGWVC VFQLQDGKTL GLKI 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 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P C 0.000 177.311 177.300 0.018 0.000 1.155 217 P CA 0.000 63.108 63.100 0.014 0.000 0.800 217 P CB 0.000 31.709 31.700 0.015 0.000 0.726 218 D N -0.208 120.213 120.400 0.035 0.000 2.218 218 D HA -0.123 4.517 4.640 0.000 0.000 0.194 218 D C 0.747 177.065 176.300 0.031 0.000 1.007 218 D CA 1.534 55.562 54.000 0.046 0.000 0.879 218 D CB 0.275 41.124 40.800 0.082 0.000 0.918 218 D HN 0.337 nan 8.370 nan 0.000 0.449 219 I N 0.014 120.591 120.570 0.012 0.000 2.498 219 I HA 0.099 4.269 4.170 0.000 0.000 0.290 219 I C -0.085 175.998 176.117 -0.057 0.000 1.032 219 I CA -0.605 60.662 61.300 -0.054 0.000 1.073 219 I CB 1.589 39.483 38.000 -0.176 0.000 1.251 219 I HN -0.128 nan 8.210 nan 0.000 0.426 220 S N 5.427 121.090 115.700 -0.062 0.000 2.600 220 S HA 0.368 4.838 4.470 0.000 0.000 0.265 220 S C 1.220 175.773 174.600 -0.078 0.000 1.325 220 S CA 0.048 58.215 58.200 -0.055 0.000 1.002 220 S CB 1.682 64.856 63.200 -0.044 0.000 0.921 220 S HN 0.795 nan 8.310 nan 0.000 0.554 221 A N 1.763 124.546 122.820 -0.063 0.000 1.908 221 A HA -0.142 4.178 4.320 0.000 0.000 0.218 221 A C 2.168 179.691 177.584 -0.102 0.000 1.181 221 A CA 1.926 53.918 52.037 -0.074 0.000 0.627 221 A CB -1.019 17.953 19.000 -0.048 0.000 0.818 221 A HN 0.984 nan 8.150 nan 0.000 0.445 222 K N -0.644 119.707 120.400 -0.082 0.000 2.063 222 K HA -0.226 4.094 4.320 0.000 0.000 0.208 222 K C 1.266 177.798 176.600 -0.112 0.000 1.048 222 K CA 1.875 58.110 56.287 -0.087 0.000 0.928 222 K CB -0.254 32.217 32.500 -0.048 0.000 0.713 222 K HN 0.363 nan 8.250 nan 0.000 0.442 223 D N 0.707 121.043 120.400 -0.106 0.000 2.183 223 D HA -0.130 4.510 4.640 0.000 0.000 0.203 223 D C 1.831 178.024 176.300 -0.178 0.000 0.969 223 D CA 0.592 54.522 54.000 -0.116 0.000 0.842 223 D CB -0.092 40.648 40.800 -0.100 0.000 0.957 223 D HN 0.154 nan 8.370 nan 0.000 0.484 224 L N 1.046 122.138 121.223 -0.217 0.000 2.027 224 L HA -0.050 4.290 4.340 0.000 0.000 0.206 224 L C 2.177 178.864 176.870 -0.305 0.000 1.074 224 L CA 1.531 56.202 54.840 -0.283 0.000 0.745 224 L CB -0.329 41.582 42.059 -0.247 0.000 0.898 224 L HN -0.160 nan 8.230 nan 0.000 0.433 225 R N -0.375 119.940 120.500 -0.308 0.000 2.113 225 R HA -0.210 4.130 4.340 0.000 0.000 0.244 225 R C 2.010 177.963 176.300 -0.579 0.000 1.142 225 R CA 1.814 57.622 56.100 -0.486 0.000 0.953 225 R CB -0.478 29.558 30.300 -0.440 0.000 0.860 225 R HN 0.510 nan 8.270 nan 0.000 0.438 226 N N 0.524 119.042 118.700 -0.303 0.000 2.142 226 N HA -0.105 4.636 4.740 0.000 0.000 0.186 226 N C 1.892 177.389 175.510 -0.022 0.000 1.023 226 N CA 1.009 53.992 53.050 -0.112 0.000 0.852 226 N CB -0.241 38.225 38.487 -0.035 0.000 0.998 226 N HN 0.211 nan 8.380 nan 0.000 0.424 227 I N 1.033 121.568 120.570 -0.057 0.000 2.163 227 I HA -0.293 3.877 4.170 0.000 0.000 0.243 227 I C 2.210 178.426 176.117 0.164 0.000 1.085 227 I CA 1.192 62.530 61.300 0.063 0.000 1.347 227 I CB -0.121 37.890 38.000 0.018 0.000 1.044 227 I HN 0.100 nan 8.210 nan 0.000 0.408 228 M N -1.086 118.422 119.600 -0.153 0.000 2.067 228 M HA -0.227 4.253 4.480 0.000 0.000 0.260 228 M C 2.391 178.814 176.300 0.205 0.000 1.069 228 M CA 1.763 56.941 55.300 -0.203 0.000 1.117 228 M CB -0.578 31.718 32.600 -0.507 0.000 1.334 228 M HN 0.131 nan 8.290 nan 0.000 0.407 229 Y N 1.165 121.477 120.300 0.020 0.000 2.193 229 Y HA -0.265 4.285 4.550 0.000 0.000 0.285 229 Y C 2.210 178.172 175.900 0.103 0.000 1.166 229 Y CA 0.959 59.097 58.100 0.063 0.000 1.181 229 Y CB -1.411 37.116 38.460 0.112 0.000 0.976 229 Y HN 0.311 nan 8.280 nan 0.000 0.520 230 D N -1.044 119.508 120.400 0.253 0.000 2.228 230 D HA -0.180 4.460 4.640 0.000 0.000 0.203 230 D C 1.686 177.961 176.300 -0.042 0.000 0.988 230 D CA 1.683 55.724 54.000 0.068 0.000 0.864 230 D CB -0.233 40.544 40.800 -0.038 0.000 0.928 230 D HN 0.510 nan 8.370 nan 0.000 0.469 231 H N -1.181 117.993 119.070 0.173 0.000 2.582 231 H HA 0.290 4.846 4.556 0.000 0.000 0.269 231 H C 0.490 175.873 175.328 0.091 0.000 0.962 231 H CA -0.099 56.035 56.048 0.143 0.000 1.230 231 H CB 0.437 30.329 29.762 0.216 0.000 1.445 231 H HN 0.008 nan 8.280 nan 0.000 0.528 232 L N 3.504 124.838 121.223 0.186 0.000 2.349 232 L HA 0.252 4.592 4.340 0.000 0.000 0.275 232 L C -2.031 174.907 176.870 0.114 0.000 1.115 232 L CA -2.156 52.725 54.840 0.069 0.000 0.820 232 L CB 0.863 42.836 42.059 -0.144 0.000 1.135 232 L HN 0.027 nan 8.230 nan 0.000 0.445 233 P HA 0.275 nan 4.420 nan 0.000 0.275 233 P C 0.204 177.631 177.300 0.211 0.000 1.228 233 P CA 0.272 63.448 63.100 0.127 0.000 0.786 233 P CB 1.218 32.958 31.700 0.066 0.000 0.927 234 G N 1.774 110.692 108.800 0.197 0.000 2.693 234 G HA2 -0.031 3.930 3.960 0.000 0.000 0.226 234 G HA3 -0.031 3.930 3.960 0.000 0.000 0.226 234 G C -1.004 174.001 174.900 0.175 0.000 1.354 234 G CA -0.210 44.981 45.100 0.152 0.000 0.873 234 G HN 0.673 nan 8.290 nan 0.000 0.562 235 F N -2.967 116.854 119.950 -0.214 0.000 2.591 235 F HA 0.628 5.155 4.527 0.001 0.000 0.309 235 F C 0.927 176.450 175.800 -0.462 0.000 1.098 235 F CA -0.399 57.285 58.000 -0.526 0.000 0.937 235 F CB 1.611 40.444 39.000 -0.278 0.000 1.250 235 F HN 2.259 nan 8.300 nan 0.000 0.447 236 G N 1.212 109.702 108.800 -0.517 0.000 2.198 236 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 236 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 236 G C 0.001 174.828 174.900 -0.121 0.000 1.025 236 G CA 0.401 45.372 45.100 -0.214 0.000 0.769 236 G HN 1.313 nan 8.290 nan 0.000 0.507 237 T N -3.637 110.919 114.554 0.002 0.000 2.847 237 T HA 0.730 5.080 4.350 0.000 0.000 0.279 237 T C 1.786 176.583 174.700 0.163 0.000 0.984 237 T CA 0.404 62.593 62.100 0.148 0.000 0.988 237 T CB 1.645 70.698 68.868 0.307 0.000 1.040 237 T HN 1.336 nan 8.240 nan 0.000 0.528 238 A N 0.134 122.978 122.820 0.040 0.000 1.972 238 A HA 0.109 4.429 4.320 0.000 0.000 0.219 238 A C 1.836 179.302 177.584 -0.198 0.000 1.169 238 A CA 0.991 52.954 52.037 -0.123 0.000 0.635 238 A CB -1.128 17.684 19.000 -0.313 0.000 0.810 238 A HN 0.790 nan 8.150 nan 0.000 0.446 239 F N -0.707 119.288 119.950 0.075 0.000 2.259 239 F HA -0.017 4.510 4.527 0.000 0.000 0.298 239 F C 2.254 178.072 175.800 0.030 0.000 1.088 239 F CA 1.427 59.444 58.000 0.028 0.000 1.358 239 F CB -0.639 38.354 39.000 -0.012 0.000 1.040 239 F HN 0.301 nan 8.300 nan 0.000 0.505 240 H N -0.878 118.328 119.070 0.226 0.000 2.321 240 H HA -0.190 4.366 4.556 0.000 0.000 0.300 240 H C 2.157 177.620 175.328 0.225 0.000 1.087 240 H CA 1.820 57.996 56.048 0.214 0.000 1.319 240 H CB -0.342 29.425 29.762 0.009 0.000 1.379 240 H HN 0.091 nan 8.280 nan 0.000 0.501 241 Q N 0.538 120.492 119.800 0.257 0.000 2.096 241 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 241 Q C 2.193 178.256 176.000 0.105 0.000 0.982 241 Q CA 1.113 57.016 55.803 0.166 0.000 0.850 241 Q CB -0.457 28.350 28.738 0.115 0.000 0.901 241 Q HN 0.433 nan 8.270 nan 0.000 0.422 242 L N -0.702 120.558 121.223 0.062 0.000 2.083 242 L HA -0.108 4.232 4.340 0.000 0.000 0.209 242 L C 2.066 178.965 176.870 0.049 0.000 1.083 242 L CA 1.399 56.254 54.840 0.024 0.000 0.752 242 L CB -0.744 41.305 42.059 -0.017 0.000 0.899 242 L HN 0.144 nan 8.230 nan 0.000 0.433 243 V N -0.168 119.804 119.914 0.096 0.000 2.252 243 V HA -0.409 3.711 4.120 0.000 0.000 0.249 243 V C 2.601 178.706 176.094 0.019 0.000 1.056 243 V CA 2.343 64.665 62.300 0.037 0.000 1.022 243 V CB -0.734 31.135 31.823 0.077 0.000 0.641 243 V HN 0.597 nan 8.190 nan 0.000 0.445 244 Q N -0.809 119.046 119.800 0.090 0.000 2.096 244 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 244 Q C 2.302 178.337 176.000 0.060 0.000 0.982 244 Q CA 1.886 57.732 55.803 0.071 0.000 0.850 244 Q CB -0.378 28.435 28.738 0.125 0.000 0.901 244 Q HN 0.565 nan 8.270 nan 0.000 0.422 245 V N 0.963 120.918 119.914 0.068 0.000 2.295 245 V HA -0.262 3.859 4.120 0.000 0.000 0.246 245 V C 2.143 178.333 176.094 0.160 0.000 1.049 245 V CA 1.627 63.979 62.300 0.088 0.000 1.024 245 V CB -0.444 31.421 31.823 0.068 0.000 0.648 245 V HN 0.338 nan 8.190 nan 0.000 0.447 246 I N -0.584 120.070 120.570 0.140 0.000 2.179 246 I HA -0.282 3.888 4.170 0.000 0.000 0.242 246 I C 2.538 178.779 176.117 0.206 0.000 1.088 246 I CA 1.602 63.051 61.300 0.247 0.000 1.357 246 I CB -0.443 37.574 38.000 0.028 0.000 1.051 246 I HN 0.354 nan 8.210 nan 0.000 0.409 247 C N 0.431 119.770 119.300 0.065 0.000 2.422 247 C HA -0.150 4.310 4.460 0.000 0.000 0.279 247 C C 2.808 177.812 174.990 0.023 0.000 1.305 247 C CA 0.980 60.005 59.018 0.013 0.000 1.757 247 C CB -0.889 26.814 27.740 -0.062 0.000 1.962 247 C HN 0.459 nan 8.230 nan 0.000 0.499 248 K N 1.025 121.448 120.400 0.039 0.000 2.007 248 K HA -0.025 4.295 4.320 0.000 0.000 0.206 248 K C 1.826 178.432 176.600 0.009 0.000 1.047 248 K CA 1.479 57.779 56.287 0.023 0.000 0.937 248 K CB -0.488 32.030 32.500 0.030 0.000 0.718 248 K HN 0.384 nan 8.250 nan 0.000 0.438 249 L N 0.275 121.512 121.223 0.023 0.000 2.083 249 L HA -0.065 4.276 4.340 0.000 0.000 0.209 249 L C 2.505 179.306 176.870 -0.115 0.000 1.083 249 L CA 1.391 56.185 54.840 -0.077 0.000 0.752 249 L CB -0.746 41.209 42.059 -0.172 0.000 0.899 249 L HN 0.541 nan 8.230 nan 0.000 0.433 250 G N -0.230 108.555 108.800 -0.025 0.000 2.404 250 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 250 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 250 G C 1.633 176.518 174.900 -0.026 0.000 1.174 250 G CA 0.810 45.901 45.100 -0.016 0.000 0.780 250 G HN 0.273 nan 8.290 nan 0.000 0.537 251 K N 0.283 120.673 120.400 -0.017 0.000 2.032 251 K HA -0.155 4.166 4.320 0.000 0.000 0.209 251 K C 1.903 178.487 176.600 -0.028 0.000 1.048 251 K CA 1.796 58.070 56.287 -0.021 0.000 0.927 251 K CB -0.170 32.319 32.500 -0.018 0.000 0.712 251 K HN 0.118 nan 8.250 nan 0.000 0.441 252 D N -0.163 120.215 120.400 -0.036 0.000 2.264 252 D HA -0.077 4.563 4.640 0.000 0.000 0.208 252 D C 1.467 177.736 176.300 -0.051 0.000 0.966 252 D CA 1.243 55.220 54.000 -0.039 0.000 0.864 252 D CB 0.186 40.961 40.800 -0.042 0.000 0.933 252 D HN 0.340 nan 8.370 nan 0.000 0.499 253 S N -0.859 114.800 115.700 -0.068 0.000 2.554 253 S HA 0.081 4.551 4.470 0.000 0.000 0.226 253 S C 0.300 174.870 174.600 -0.050 0.000 0.980 253 S CA -0.474 57.682 58.200 -0.073 0.000 0.939 253 S CB -0.338 62.789 63.200 -0.122 0.000 0.832 253 S HN 0.116 nan 8.310 nan 0.000 0.486 254 N N 0.909 119.588 118.700 -0.035 0.000 2.740 254 N HA -0.141 4.599 4.740 0.000 0.000 0.248 254 N C -0.068 175.435 175.510 -0.012 0.000 1.062 254 N CA 0.764 53.803 53.050 -0.019 0.000 0.704 254 N CB -1.526 36.952 38.487 -0.015 0.000 0.968 254 N HN 0.396 nan 8.380 nan 0.000 0.547 255 S N -0.596 115.096 115.700 -0.014 0.000 2.568 255 S HA 0.252 4.722 4.470 0.000 0.000 0.232 255 S C 1.527 176.151 174.600 0.039 0.000 0.975 255 S CA -0.459 57.745 58.200 0.007 0.000 0.949 255 S CB 0.439 63.630 63.200 -0.015 0.000 0.829 255 S HN 0.294 nan 8.310 nan 0.000 0.479 256 L N 1.152 122.393 121.223 0.030 0.000 2.083 256 L HA -0.121 4.220 4.340 0.000 0.000 0.209 256 L C 1.936 178.854 176.870 0.080 0.000 1.083 256 L CA 1.067 55.931 54.840 0.040 0.000 0.752 256 L CB -0.400 41.662 42.059 0.005 0.000 0.899 256 L HN 0.193 nan 8.230 nan 0.000 0.433 257 D N 0.052 120.499 120.400 0.078 0.000 2.117 257 D HA -0.161 4.479 4.640 0.000 0.000 0.198 257 D C 2.189 178.553 176.300 0.107 0.000 0.982 257 D CA 1.130 55.196 54.000 0.110 0.000 0.828 257 D CB 0.028 40.874 40.800 0.077 0.000 0.967 257 D HN 0.293 nan 8.370 nan 0.000 0.464 258 I N 0.660 121.279 120.570 0.080 0.000 2.286 258 I HA -0.223 3.947 4.170 0.000 0.000 0.248 258 I C 2.122 178.303 176.117 0.107 0.000 1.115 258 I CA 0.789 62.135 61.300 0.076 0.000 1.392 258 I CB 0.109 38.146 38.000 0.061 0.000 1.065 258 I HN -0.084 nan 8.210 nan 0.000 0.418 259 I N -0.094 120.555 120.570 0.131 0.000 2.179 259 I HA -0.385 3.785 4.170 0.000 0.000 0.242 259 I C 2.562 178.795 176.117 0.192 0.000 1.088 259 I CA 1.727 63.121 61.300 0.157 0.000 1.357 259 I CB -0.811 37.281 38.000 0.153 0.000 1.051 259 I HN 0.350 nan 8.210 nan 0.000 0.409 260 H N 0.996 120.103 119.070 0.062 0.000 2.290 260 H HA -0.230 4.326 4.556 0.000 0.000 0.298 260 H C 2.311 177.707 175.328 0.115 0.000 1.087 260 H CA 1.474 57.569 56.048 0.078 0.000 1.291 260 H CB 0.212 30.000 29.762 0.043 0.000 1.369 260 H HN 0.370 nan 8.280 nan 0.000 0.492 261 A N 0.995 123.827 122.820 0.019 0.000 1.908 261 A HA -0.206 4.114 4.320 0.000 0.000 0.218 261 A C 2.235 179.812 177.584 -0.012 0.000 1.181 261 A CA 1.896 53.891 52.037 -0.070 0.000 0.627 261 A CB -0.491 18.493 19.000 -0.027 0.000 0.818 261 A HN 0.645 nan 8.150 nan 0.000 0.445 262 E N -1.584 118.647 120.200 0.053 0.000 2.072 262 E HA -0.146 4.205 4.350 0.000 0.000 0.191 262 E C 1.796 178.434 176.600 0.062 0.000 0.985 262 E CA 1.132 57.562 56.400 0.050 0.000 0.801 262 E CB -0.279 29.464 29.700 0.071 0.000 0.750 262 E HN 0.669 nan 8.360 nan 0.000 0.452 263 F N 2.397 122.333 119.950 -0.023 0.000 2.095 263 F HA -0.263 4.264 4.527 0.000 0.000 0.298 263 F C 2.377 178.129 175.800 -0.080 0.000 1.104 263 F CA 1.566 59.539 58.000 -0.044 0.000 1.232 263 F CB -0.034 38.965 39.000 -0.002 0.000 0.987 263 F HN -0.081 nan 8.300 nan 0.000 0.475 264 Q N 0.388 120.194 119.800 0.011 0.000 2.096 264 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 264 Q C 2.522 178.428 176.000 -0.157 0.000 0.982 264 Q CA 1.674 57.413 55.803 -0.107 0.000 0.850 264 Q CB -1.182 27.490 28.738 -0.110 0.000 0.901 264 Q HN 0.551 nan 8.270 nan 0.000 0.422 265 A N 0.497 123.248 122.820 -0.114 0.000 1.930 265 A HA -0.113 4.208 4.320 0.000 0.000 0.217 265 A C 2.468 179.973 177.584 -0.131 0.000 1.175 265 A CA 1.595 53.571 52.037 -0.101 0.000 0.627 265 A CB -0.436 18.526 19.000 -0.064 0.000 0.815 265 A HN 0.309 nan 8.150 nan 0.000 0.443 266 S N 0.008 115.607 115.700 -0.169 0.000 2.368 266 S HA -0.102 4.368 4.470 0.000 0.000 0.225 266 S C 1.813 176.264 174.600 -0.249 0.000 1.030 266 S CA 1.448 59.531 58.200 -0.195 0.000 0.999 266 S CB -0.435 62.635 63.200 -0.216 0.000 0.844 266 S HN 0.525 nan 8.310 nan 0.000 0.459 267 L N 1.008 122.015 121.223 -0.361 0.000 2.056 267 L HA -0.101 4.239 4.340 0.000 0.000 0.207 267 L C 2.828 179.590 176.870 -0.180 0.000 1.078 267 L CA 1.182 55.825 54.840 -0.328 0.000 0.749 267 L CB -0.794 40.995 42.059 -0.451 0.000 0.901 267 L HN 0.323 nan 8.230 nan 0.000 0.433 268 A N 0.189 122.919 122.820 -0.149 0.000 1.940 268 A HA -0.227 4.093 4.320 0.000 0.000 0.219 268 A C 2.066 179.603 177.584 -0.079 0.000 1.176 268 A CA 1.694 53.676 52.037 -0.092 0.000 0.631 268 A CB -0.451 18.503 19.000 -0.077 0.000 0.814 268 A HN 0.476 nan 8.150 nan 0.000 0.446 269 E N -1.750 118.396 120.200 -0.090 0.000 2.418 269 E HA 0.197 4.547 4.350 0.000 0.000 0.197 269 E C 1.174 177.731 176.600 -0.071 0.000 1.026 269 E CA 0.411 56.768 56.400 -0.073 0.000 0.862 269 E CB -0.146 29.510 29.700 -0.073 0.000 0.799 269 E HN 0.792 nan 8.360 nan 0.000 0.518 270 G N 1.576 110.325 108.800 -0.086 0.000 2.144 270 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 270 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 270 G C -0.442 174.404 174.900 -0.089 0.000 0.988 270 G CA -0.118 44.936 45.100 -0.076 0.000 0.659 270 G HN 0.150 nan 8.290 nan 0.000 0.522 271 D N 1.285 121.615 120.400 -0.116 0.000 2.372 271 D HA 0.493 5.133 4.640 0.000 0.000 0.243 271 D C 1.256 177.469 176.300 -0.145 0.000 1.121 271 D CA 0.665 54.592 54.000 -0.123 0.000 0.898 271 D CB 1.262 41.978 40.800 -0.139 0.000 1.202 271 D HN 0.545 nan 8.370 nan 0.000 0.428 272 S N 1.806 117.428 115.700 -0.131 0.000 2.573 272 S HA 0.107 4.577 4.470 0.000 0.000 0.277 272 S C -1.597 172.894 174.600 -0.183 0.000 1.346 272 S CA -0.923 57.192 58.200 -0.142 0.000 1.034 272 S CB 1.168 64.280 63.200 -0.146 0.000 0.879 272 S HN 0.279 nan 8.310 nan 0.000 0.528 273 P HA -0.157 nan 4.420 nan 0.000 0.218 273 P C 1.069 178.312 177.300 -0.096 0.000 1.148 273 P CA 1.297 64.316 63.100 -0.136 0.000 0.822 273 P CB 0.031 31.748 31.700 0.028 0.000 0.784 274 Q N -0.397 119.235 119.800 -0.280 0.000 2.050 274 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 274 Q C 2.573 178.448 176.000 -0.207 0.000 0.980 274 Q CA 1.762 57.244 55.803 -0.537 0.000 0.840 274 Q CB -1.555 26.463 28.738 -1.201 0.000 0.898 274 Q HN 0.230 nan 8.270 nan 0.000 0.424 275 C N 0.268 119.470 119.300 -0.165 0.000 2.429 275 C HA -0.119 4.341 4.460 0.000 0.000 0.277 275 C C 2.808 177.769 174.990 -0.048 0.000 1.262 275 C CA 0.548 59.520 59.018 -0.076 0.000 1.733 275 C CB -1.387 26.302 27.740 -0.084 0.000 2.010 275 C HN 0.655 nan 8.230 nan 0.000 0.483 276 A N 0.669 123.440 122.820 -0.082 0.000 1.892 276 A HA -0.195 4.125 4.320 0.000 0.000 0.218 276 A C 2.090 179.725 177.584 0.086 0.000 1.188 276 A CA 1.884 53.884 52.037 -0.061 0.000 0.631 276 A CB -0.705 18.130 19.000 -0.276 0.000 0.822 276 A HN 0.631 nan 8.150 nan 0.000 0.447 277 L N -0.833 120.477 121.223 0.144 0.000 2.017 277 L HA -0.190 4.150 4.340 0.000 0.000 0.208 277 L C 2.530 179.418 176.870 0.030 0.000 1.073 277 L CA 1.406 56.320 54.840 0.122 0.000 0.745 277 L CB -0.595 41.569 42.059 0.175 0.000 0.894 277 L HN 0.377 nan 8.230 nan 0.000 0.432 278 I N -0.677 119.929 120.570 0.059 0.000 2.163 278 I HA -0.303 3.867 4.170 0.000 0.000 0.243 278 I C 2.761 178.863 176.117 -0.025 0.000 1.085 278 I CA 1.119 62.430 61.300 0.017 0.000 1.347 278 I CB -0.382 37.651 38.000 0.054 0.000 1.044 278 I HN 0.347 nan 8.210 nan 0.000 0.408 279 Q N 0.440 120.234 119.800 -0.011 0.000 2.135 279 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 279 Q C 2.347 178.339 176.000 -0.013 0.000 0.981 279 Q CA 1.681 57.478 55.803 -0.011 0.000 0.856 279 Q CB -0.437 28.295 28.738 -0.010 0.000 0.902 279 Q HN 0.579 nan 8.270 nan 0.000 0.425 280 I N 0.971 121.527 120.570 -0.025 0.000 2.163 280 I HA -0.310 3.860 4.170 0.000 0.000 0.243 280 I C 2.480 178.496 176.117 -0.168 0.000 1.085 280 I CA 1.861 63.132 61.300 -0.047 0.000 1.347 280 I CB -0.589 37.378 38.000 -0.055 0.000 1.044 280 I HN 0.305 nan 8.210 nan 0.000 0.408 281 T N -1.712 112.644 114.554 -0.329 0.000 2.881 281 T HA -0.169 4.182 4.350 0.000 0.000 0.270 281 T C 1.745 176.422 174.700 -0.039 0.000 1.068 281 T CA 1.110 62.967 62.100 -0.404 0.000 1.131 281 T CB -0.251 68.413 68.868 -0.339 0.000 0.871 281 T HN 0.317 nan 8.240 nan 0.000 0.479 282 K N 0.097 120.491 120.400 -0.011 0.000 2.314 282 K HA 0.240 4.560 4.320 0.000 0.000 0.198 282 K C 2.578 179.217 176.600 0.067 0.000 1.045 282 K CA 0.346 56.655 56.287 0.037 0.000 0.988 282 K CB 0.195 32.705 32.500 0.017 0.000 0.783 282 K HN 0.300 nan 8.250 nan 0.000 0.484 283 R N -0.150 120.396 120.500 0.077 0.000 2.250 283 R HA 0.159 4.499 4.340 0.000 0.000 0.194 283 R C -0.001 176.372 176.300 0.122 0.000 0.927 283 R CA 0.005 56.154 56.100 0.082 0.000 1.052 283 R CB 0.776 31.111 30.300 0.058 0.000 1.055 283 R HN -0.125 nan 8.270 nan 0.000 0.537 284 V N 3.396 123.436 119.914 0.210 0.000 2.461 284 V HA 0.095 4.215 4.120 0.000 0.000 0.275 284 V C -1.584 174.628 176.094 0.197 0.000 1.047 284 V CA -1.253 61.192 62.300 0.241 0.000 0.955 284 V CB 1.565 33.621 31.823 0.389 0.000 0.988 284 V HN 0.008 nan 8.190 nan 0.000 0.471 285 P HA -0.185 nan 4.420 nan 0.000 0.216 285 P C 1.737 179.012 177.300 -0.042 0.000 1.153 285 P CA 1.017 64.132 63.100 0.024 0.000 0.858 285 P CB 0.178 31.879 31.700 0.001 0.000 0.789 286 I N -1.621 118.844 120.570 -0.174 0.000 2.423 286 I HA -0.206 3.964 4.170 0.000 0.000 0.254 286 I C 1.500 177.386 176.117 -0.385 0.000 1.151 286 I CA 1.373 62.472 61.300 -0.335 0.000 1.421 286 I CB -0.786 36.909 38.000 -0.509 0.000 1.079 286 I HN -0.180 nan 8.210 nan 0.000 0.431 287 F N -0.005 119.954 119.950 0.015 0.000 2.748 287 F HA 0.061 4.588 4.527 0.000 0.000 0.299 287 F C 1.508 177.320 175.800 0.020 0.000 1.154 287 F CA 0.233 58.244 58.000 0.018 0.000 1.446 287 F CB -0.913 38.101 39.000 0.023 0.000 1.112 287 F HN 0.075 nan 8.300 nan 0.000 0.584 288 Q N 1.521 121.389 119.800 0.113 0.000 2.289 288 Q HA -0.056 4.284 4.340 0.000 0.000 0.273 288 Q C 0.256 176.287 176.000 0.052 0.000 1.029 288 Q CA 0.330 56.182 55.803 0.080 0.000 0.896 288 Q CB 0.411 29.180 28.738 0.052 0.000 1.182 288 Q HN 0.323 nan 8.270 nan 0.000 0.385 289 D N 1.278 121.713 120.400 0.059 0.000 3.059 289 D HA -0.221 4.419 4.640 0.000 0.000 0.213 289 D C -0.975 175.350 176.300 0.041 0.000 1.144 289 D CA 1.208 55.234 54.000 0.042 0.000 0.975 289 D CB -0.704 40.109 40.800 0.023 0.000 1.125 289 D HN 0.672 nan 8.370 nan 0.000 0.412 290 A N -0.222 122.636 122.820 0.064 0.000 2.409 290 A HA 0.635 4.955 4.320 0.000 0.000 0.267 290 A C 0.738 178.367 177.584 0.075 0.000 1.127 290 A CA 0.370 52.443 52.037 0.061 0.000 0.795 290 A CB 0.658 19.707 19.000 0.082 0.000 1.061 290 A HN 0.598 nan 8.150 nan 0.000 0.502 291 A N 4.937 127.781 122.820 0.040 0.000 2.340 291 A HA 0.675 4.995 4.320 0.000 0.000 0.268 291 A C -2.190 175.414 177.584 0.033 0.000 1.100 291 A CA -1.632 50.420 52.037 0.025 0.000 0.803 291 A CB -0.189 18.805 19.000 -0.011 0.000 1.043 291 A HN 0.692 nan 8.150 nan 0.000 0.488 292 P HA 0.152 nan 4.420 nan 0.000 0.265 292 P C -2.529 174.752 177.300 -0.031 0.000 1.193 292 P CA -0.637 62.473 63.100 0.017 0.000 0.765 292 P CB -0.265 31.450 31.700 0.025 0.000 0.823 293 P HA 0.062 nan 4.420 nan 0.000 0.272 293 P C -0.461 176.767 177.300 -0.120 0.000 1.223 293 P CA -0.001 63.065 63.100 -0.056 0.000 0.784 293 P CB 0.531 32.210 31.700 -0.034 0.000 0.923 294 V N 3.917 123.758 119.914 -0.121 0.000 2.407 294 V HA 0.261 4.381 4.120 0.000 0.000 0.278 294 V C 0.655 176.616 176.094 -0.222 0.000 1.037 294 V CA -0.380 61.794 62.300 -0.210 0.000 0.900 294 V CB 0.632 32.313 31.823 -0.237 0.000 0.983 294 V HN 0.353 nan 8.190 nan 0.000 0.459 295 I N 4.931 125.348 120.570 -0.254 0.000 2.355 295 I HA 0.358 4.529 4.170 0.000 0.000 0.288 295 I C -0.034 176.058 176.117 -0.041 0.000 0.999 295 I CA -0.532 60.708 61.300 -0.099 0.000 1.163 295 I CB 0.817 38.770 38.000 -0.079 0.000 1.316 295 I HN 0.573 nan 8.210 nan 0.000 0.454 296 H N 7.813 126.935 119.070 0.087 0.000 2.864 296 H HA 0.427 4.983 4.556 0.000 0.000 0.281 296 H C -0.161 175.231 175.328 0.107 0.000 1.093 296 H CA -0.016 56.086 56.048 0.089 0.000 1.453 296 H CB 0.992 30.785 29.762 0.052 0.000 1.462 296 H HN 0.556 nan 8.280 nan 0.000 0.480 297 I N -1.010 119.679 120.570 0.198 0.000 3.002 297 I HA 0.408 4.578 4.170 0.000 0.000 0.310 297 I C 1.052 177.222 176.117 0.089 0.000 1.087 297 I CA -1.263 60.117 61.300 0.134 0.000 1.017 297 I CB 2.798 40.862 38.000 0.107 0.000 1.226 297 I HN 0.253 nan 8.210 nan 0.000 0.443 298 R N 1.245 121.776 120.500 0.052 0.000 2.052 298 R HA 0.078 4.418 4.340 0.000 0.000 0.226 298 R C 0.565 176.877 176.300 0.020 0.000 1.145 298 R CA 1.695 57.816 56.100 0.035 0.000 0.952 298 R CB 0.099 30.413 30.300 0.022 0.000 0.847 298 R HN 0.937 nan 8.270 nan 0.000 0.431 299 S N -2.162 113.537 115.700 -0.002 0.000 2.671 299 S HA 0.279 4.749 4.470 0.000 0.000 0.277 299 S C 0.361 174.928 174.600 -0.054 0.000 1.165 299 S CA -0.966 57.224 58.200 -0.017 0.000 0.822 299 S CB 2.016 65.207 63.200 -0.014 0.000 1.150 299 S HN 0.195 nan 8.310 nan 0.000 0.479 300 R N 0.169 120.634 120.500 -0.058 0.000 2.105 300 R HA -0.063 4.277 4.340 0.000 0.000 0.239 300 R C 2.123 178.352 176.300 -0.117 0.000 1.135 300 R CA 1.885 57.927 56.100 -0.096 0.000 0.967 300 R CB -1.274 28.988 30.300 -0.063 0.000 0.861 300 R HN 0.898 nan 8.270 nan 0.000 0.442 301 G N 0.390 109.144 108.800 -0.077 0.000 2.499 301 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 301 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 301 G C 0.742 175.593 174.900 -0.081 0.000 1.109 301 G CA 0.909 45.968 45.100 -0.068 0.000 0.749 301 G HN 0.370 nan 8.290 nan 0.000 0.568 302 D N 0.130 120.471 120.400 -0.097 0.000 2.355 302 D HA 0.063 4.703 4.640 0.000 0.000 0.218 302 D C 1.100 177.298 176.300 -0.170 0.000 1.004 302 D CA 0.020 53.962 54.000 -0.096 0.000 0.880 302 D CB 0.293 41.056 40.800 -0.061 0.000 0.911 302 D HN 0.309 nan 8.370 nan 0.000 0.528 303 I N 2.459 122.856 120.570 -0.287 0.000 2.496 303 I HA 0.087 4.257 4.170 0.000 0.000 0.285 303 I C -1.998 173.992 176.117 -0.211 0.000 1.080 303 I CA -1.830 59.214 61.300 -0.428 0.000 1.404 303 I CB 0.556 38.168 38.000 -0.646 0.000 1.403 303 I HN -0.332 nan 8.210 nan 0.000 0.539 304 P HA -0.039 nan 4.420 nan 0.000 0.266 304 P C 0.605 177.851 177.300 -0.091 0.000 1.193 304 P CA -0.094 62.962 63.100 -0.073 0.000 0.770 304 P CB 0.495 32.171 31.700 -0.039 0.000 0.836 305 R N 3.335 123.788 120.500 -0.078 0.000 2.096 305 R HA -0.228 4.112 4.340 0.000 0.000 0.240 305 R C 1.656 177.887 176.300 -0.115 0.000 1.139 305 R CA 2.181 58.229 56.100 -0.087 0.000 0.952 305 R CB -0.912 29.347 30.300 -0.067 0.000 0.854 305 R HN 0.540 nan 8.270 nan 0.000 0.436 306 A N -0.412 122.306 122.820 -0.171 0.000 2.216 306 A HA -0.081 4.240 4.320 0.000 0.000 0.214 306 A C 1.901 179.439 177.584 -0.077 0.000 1.160 306 A CA 1.099 53.041 52.037 -0.159 0.000 0.725 306 A CB -0.386 18.462 19.000 -0.253 0.000 0.784 306 A HN 0.564 nan 8.150 nan 0.000 0.472 307 C N -0.865 118.399 119.300 -0.060 0.000 2.906 307 C HA 0.137 4.597 4.460 0.000 0.000 0.274 307 C C 2.205 177.177 174.990 -0.030 0.000 1.257 307 C CA -0.106 58.899 59.018 -0.021 0.000 1.695 307 C CB -0.483 27.270 27.740 0.021 0.000 1.958 307 C HN 0.584 nan 8.230 nan 0.000 0.619 308 Q N 1.128 120.897 119.800 -0.053 0.000 2.369 308 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 308 Q C 1.457 177.441 176.000 -0.028 0.000 0.963 308 Q CA 0.940 56.713 55.803 -0.050 0.000 0.894 308 Q CB -0.036 28.667 28.738 -0.058 0.000 0.965 308 Q HN 0.643 nan 8.270 nan 0.000 0.475 309 K N -0.193 120.192 120.400 -0.024 0.000 2.387 309 K HA 0.142 4.462 4.320 0.000 0.000 0.198 309 K C 0.602 177.194 176.600 -0.013 0.000 1.022 309 K CA -0.032 56.245 56.287 -0.016 0.000 1.128 309 K CB 0.721 33.210 32.500 -0.017 0.000 0.853 309 K HN -0.117 nan 8.250 nan 0.000 0.523 310 S N 0.689 116.383 115.700 -0.010 0.000 2.741 310 S HA 0.277 4.747 4.470 0.000 0.000 0.247 310 S C -0.220 174.391 174.600 0.019 0.000 1.050 310 S CA -0.430 57.760 58.200 -0.018 0.000 1.025 310 S CB 0.259 63.433 63.200 -0.043 0.000 0.897 310 S HN 0.102 nan 8.310 nan 0.000 0.508 311 L N 1.896 123.146 121.223 0.046 0.000 2.325 311 L HA 0.902 5.242 4.340 0.000 0.000 0.278 311 L C -0.009 176.928 176.870 0.113 0.000 1.023 311 L CA -0.562 54.340 54.840 0.103 0.000 0.811 311 L CB 1.583 43.696 42.059 0.090 0.000 1.249 311 L HN 0.216 nan 8.230 nan 0.000 0.431 312 A N 3.197 126.134 122.820 0.194 0.000 2.606 312 A HA 0.824 5.145 4.320 0.000 0.000 0.293 312 A C -2.843 174.879 177.584 0.230 0.000 1.082 312 A CA -1.436 50.731 52.037 0.217 0.000 0.685 312 A CB 1.484 20.648 19.000 0.272 0.000 1.284 312 A HN 0.410 nan 8.150 nan 0.000 0.408 313 P HA 0.242 nan 4.420 nan 0.000 0.266 313 P C -0.501 176.780 177.300 -0.031 0.000 1.195 313 P CA 0.014 63.152 63.100 0.063 0.000 0.768 313 P CB 0.455 32.182 31.700 0.045 0.000 0.838 314 V N 5.635 125.456 119.914 -0.155 0.000 2.432 314 V HA 0.216 4.336 4.120 0.000 0.000 0.271 314 V C -1.321 174.546 176.094 -0.379 0.000 1.046 314 V CA -1.139 60.917 62.300 -0.407 0.000 0.945 314 V CB 0.301 31.945 31.823 -0.298 0.000 0.992 314 V HN 0.647 nan 8.190 nan 0.000 0.471 315 P HA 0.394 nan 4.420 nan 0.000 0.276 315 P C -2.740 174.396 177.300 -0.273 0.000 1.261 315 P CA -1.641 61.268 63.100 -0.318 0.000 0.800 315 P CB -0.159 31.371 31.700 -0.283 0.000 1.066 316 P HA 0.054 nan 4.420 nan 0.000 0.271 316 P C -0.267 176.949 177.300 -0.139 0.000 1.218 316 P CA 0.111 63.133 63.100 -0.131 0.000 0.780 316 P CB 0.037 31.690 31.700 -0.078 0.000 0.901 317 S N -0.050 115.577 115.700 -0.122 0.000 3.628 317 S HA -0.103 4.367 4.470 0.000 0.000 0.373 317 S C -1.870 172.657 174.600 -0.121 0.000 0.968 317 S CA 0.052 58.196 58.200 -0.094 0.000 1.215 317 S CB -1.928 61.243 63.200 -0.048 0.000 0.912 317 S HN 0.553 nan 8.310 nan 0.000 0.495 318 P HA 0.405 nan 4.420 nan 0.000 0.272 318 P C -0.333 176.961 177.300 -0.011 0.000 1.223 318 P CA -0.103 62.819 63.100 -0.297 0.000 0.784 318 P CB 0.647 31.948 31.700 -0.666 0.000 0.923 319 K N 2.238 122.753 120.400 0.191 0.000 2.378 319 K HA 0.345 4.665 4.320 0.000 0.000 0.252 319 K C 1.332 178.071 176.600 0.231 0.000 0.931 319 K CA -0.935 55.459 56.287 0.178 0.000 0.794 319 K CB 1.992 34.579 32.500 0.146 0.000 1.181 319 K HN 0.319 nan 8.250 nan 0.000 0.425 320 I N 1.071 121.743 120.570 0.169 0.000 2.208 320 I HA -0.332 3.838 4.170 0.000 0.000 0.245 320 I C 1.496 177.659 176.117 0.077 0.000 1.097 320 I CA 1.736 63.115 61.300 0.133 0.000 1.363 320 I CB -0.090 38.002 38.000 0.152 0.000 1.051 320 I HN 0.645 nan 8.210 nan 0.000 0.413 321 D N 0.410 120.866 120.400 0.093 0.000 2.378 321 D HA -0.145 4.495 4.640 0.000 0.000 0.227 321 D C 1.685 178.007 176.300 0.037 0.000 1.012 321 D CA 0.647 54.677 54.000 0.051 0.000 0.905 321 D CB -0.280 40.566 40.800 0.077 0.000 0.895 321 D HN 0.259 nan 8.370 nan 0.000 0.532 322 R N -0.578 119.959 120.500 0.062 0.000 2.432 322 R HA 0.335 4.675 4.340 0.000 0.000 0.260 322 R C 1.103 177.334 176.300 -0.115 0.000 0.935 322 R CA 0.482 56.600 56.100 0.030 0.000 1.080 322 R CB 0.784 31.167 30.300 0.139 0.000 1.155 322 R HN 0.343 nan 8.270 nan 0.000 0.531 323 G N 0.493 109.218 108.800 -0.125 0.000 2.179 323 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 323 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 323 G C -0.491 174.197 174.900 -0.353 0.000 0.990 323 G CA -0.488 44.454 45.100 -0.263 0.000 0.646 323 G HN 0.300 nan 8.290 nan 0.000 0.517 324 W N 1.016 122.287 121.300 -0.049 0.000 2.433 324 W HA 0.551 5.211 4.660 0.000 0.000 0.331 324 W C 1.290 177.765 176.519 -0.074 0.000 1.110 324 W CA -0.636 56.674 57.345 -0.058 0.000 1.450 324 W CB 0.955 30.389 29.460 -0.043 0.000 1.348 324 W HN -0.028 nan 8.180 nan 0.000 0.415 325 V N 2.856 122.809 119.914 0.066 0.000 2.346 325 V HA -0.154 3.967 4.120 0.000 0.000 0.244 325 V C 1.085 177.164 176.094 -0.025 0.000 1.037 325 V CA 1.344 63.634 62.300 -0.017 0.000 1.029 325 V CB -0.635 31.131 31.823 -0.094 0.000 0.663 325 V HN 0.739 nan 8.190 nan 0.000 0.454 326 C N -2.841 116.417 119.300 -0.070 0.000 3.336 326 C HA 0.806 5.266 4.460 0.000 0.000 0.339 326 C C -0.865 173.990 174.990 -0.226 0.000 1.468 326 C CA -0.949 57.950 59.018 -0.198 0.000 1.287 326 C CB 1.372 28.875 27.740 -0.395 0.000 1.682 326 C HN -0.055 nan 8.230 nan 0.000 0.451 327 V N 1.287 121.014 119.914 -0.313 0.000 2.444 327 V HA 0.495 4.616 4.120 0.000 0.000 0.294 327 V C -0.859 175.027 176.094 -0.347 0.000 1.022 327 V CA -0.003 62.152 62.300 -0.242 0.000 0.850 327 V CB 1.313 33.038 31.823 -0.164 0.000 0.992 327 V HN 0.752 nan 8.190 nan 0.000 0.426 328 F N 3.288 123.219 119.950 -0.031 0.000 2.411 328 F HA 0.472 4.999 4.527 0.000 0.000 0.350 328 F C 0.508 176.266 175.800 -0.070 0.000 1.114 328 F CA -0.056 57.917 58.000 -0.046 0.000 1.135 328 F CB 1.240 40.233 39.000 -0.012 0.000 1.120 328 F HN 0.437 nan 8.300 nan 0.000 0.495 329 Q N 4.287 124.119 119.800 0.054 0.000 2.348 329 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 329 Q C -1.325 174.718 176.000 0.071 0.000 0.998 329 Q CA -0.940 54.865 55.803 0.004 0.000 0.831 329 Q CB 0.979 29.638 28.738 -0.131 0.000 1.251 329 Q HN 0.544 nan 8.270 nan 0.000 0.456 330 L N 2.770 124.036 121.223 0.072 0.000 2.468 330 L HA 0.117 4.457 4.340 0.000 0.000 0.254 330 L C 1.393 178.304 176.870 0.069 0.000 1.171 330 L CA 0.329 55.209 54.840 0.066 0.000 0.809 330 L CB 0.488 42.572 42.059 0.041 0.000 1.155 330 L HN 0.741 nan 8.230 nan 0.000 0.473 331 Q N 1.020 120.855 119.800 0.059 0.000 2.135 331 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 331 Q C 1.051 177.076 176.000 0.042 0.000 0.981 331 Q CA 2.010 57.845 55.803 0.053 0.000 0.856 331 Q CB -0.208 28.553 28.738 0.038 0.000 0.902 331 Q HN 0.752 nan 8.270 nan 0.000 0.425 332 D N -2.224 118.196 120.400 0.033 0.000 2.336 332 D HA 0.110 4.750 4.640 0.000 0.000 0.229 332 D C 1.108 177.424 176.300 0.026 0.000 1.061 332 D CA 0.795 54.809 54.000 0.025 0.000 0.875 332 D CB -0.243 40.567 40.800 0.018 0.000 0.904 332 D HN 0.399 nan 8.370 nan 0.000 0.525 333 G N -0.144 108.677 108.800 0.035 0.000 2.217 333 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 333 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 333 G C 0.306 175.219 174.900 0.022 0.000 0.990 333 G CA 0.057 45.175 45.100 0.032 0.000 0.627 333 G HN 0.453 nan 8.290 nan 0.000 0.522 334 K N 1.528 121.942 120.400 0.022 0.000 2.319 334 K HA 0.476 4.796 4.320 0.000 0.000 0.265 334 K C 0.574 177.188 176.600 0.024 0.000 1.000 334 K CA 0.900 57.198 56.287 0.018 0.000 0.943 334 K CB 0.598 33.109 32.500 0.019 0.000 0.950 334 K HN 0.448 nan 8.250 nan 0.000 0.485 335 T N -0.618 113.946 114.554 0.017 0.000 2.893 335 T HA 0.649 4.999 4.350 0.000 0.000 0.291 335 T C -0.514 174.213 174.700 0.046 0.000 1.028 335 T CA -1.044 61.070 62.100 0.023 0.000 0.995 335 T CB 0.831 69.686 68.868 -0.021 0.000 1.051 335 T HN 0.346 nan 8.240 nan 0.000 0.470 336 L N 1.684 122.967 121.223 0.101 0.000 2.438 336 L HA 0.702 5.042 4.340 0.000 0.000 0.270 336 L C 0.544 177.537 176.870 0.204 0.000 0.972 336 L CA -1.077 53.851 54.840 0.147 0.000 0.831 336 L CB 2.240 44.398 42.059 0.165 0.000 1.273 336 L HN 1.018 nan 8.230 nan 0.000 0.405 337 G N 2.283 111.211 108.800 0.213 0.000 2.356 337 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 337 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 337 G C -1.115 174.021 174.900 0.394 0.000 1.145 337 G CA -0.443 44.845 45.100 0.313 0.000 0.850 337 G HN 0.386 nan 8.290 nan 0.000 0.487 338 L N 1.648 123.044 121.223 0.289 0.000 2.260 338 L HA 0.662 5.002 4.340 0.000 0.000 0.289 338 L C -0.069 176.828 176.870 0.044 0.000 1.057 338 L CA -0.851 54.098 54.840 0.181 0.000 0.811 338 L CB 1.068 43.208 42.059 0.135 0.000 1.184 338 L HN 0.390 nan 8.230 nan 0.000 0.429 339 K N 5.840 126.170 120.400 -0.116 0.000 2.324 339 K HA 0.731 5.052 4.320 0.000 0.000 0.253 339 K C -0.903 175.489 176.600 -0.346 0.000 0.932 339 K CA -0.578 55.459 56.287 -0.418 0.000 0.799 339 K CB 1.093 33.200 32.500 -0.656 0.000 1.154 339 K HN 0.634 nan 8.250 nan 0.000 0.425 340 I N 0.000 120.336 120.570 -0.390 0.000 2.984 340 I HA 0.000 4.170 4.170 0.000 0.000 0.288 340 I CA 0.000 61.120 61.300 -0.299 0.000 1.566 340 I CB 0.000 37.775 38.000 -0.374 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494