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 3l28_1_A DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI XYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LAI 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 0.000 176.305 176.300 0.009 0.000 2.045 218 D CA 0.000 54.012 54.000 0.019 0.000 0.868 218 D CB 0.000 40.806 40.800 0.010 0.000 0.688 219 I N 1.766 122.342 120.570 0.010 0.000 2.634 219 I HA 0.064 4.228 4.170 -0.010 0.000 0.284 219 I C 0.885 176.973 176.117 -0.048 0.000 1.124 219 I CA 0.216 61.497 61.300 -0.032 0.000 1.417 219 I CB 0.656 38.605 38.000 -0.085 0.000 1.396 219 I HN 0.200 nan 8.210 nan 0.000 0.571 220 S N 5.819 121.482 115.700 -0.060 0.000 2.592 220 S HA 0.323 4.787 4.470 -0.010 0.000 0.271 220 S C 1.057 175.607 174.600 -0.083 0.000 1.326 220 S CA -0.170 57.994 58.200 -0.059 0.000 1.024 220 S CB 1.690 64.859 63.200 -0.052 0.000 0.921 220 S HN 0.806 nan 8.310 nan 0.000 0.527 221 A N 1.792 124.569 122.820 -0.071 0.000 1.972 221 A HA -0.088 4.226 4.320 -0.010 0.000 0.219 221 A C 2.154 179.668 177.584 -0.117 0.000 1.169 221 A CA 1.629 53.615 52.037 -0.084 0.000 0.635 221 A CB -0.782 18.183 19.000 -0.058 0.000 0.810 221 A HN 0.939 nan 8.150 nan 0.000 0.446 222 K N -0.558 119.779 120.400 -0.104 0.000 2.057 222 K HA -0.192 4.122 4.320 -0.010 0.000 0.207 222 K C 1.103 177.614 176.600 -0.148 0.000 1.049 222 K CA 1.711 57.925 56.287 -0.120 0.000 0.931 222 K CB -0.167 32.285 32.500 -0.080 0.000 0.714 222 K HN 0.359 nan 8.250 nan 0.000 0.440 223 D N 0.708 121.030 120.400 -0.131 0.000 2.162 223 D HA -0.124 4.511 4.640 -0.010 0.000 0.203 223 D C 1.790 177.974 176.300 -0.193 0.000 0.967 223 D CA 0.533 54.450 54.000 -0.138 0.000 0.840 223 D CB -0.094 40.638 40.800 -0.114 0.000 0.972 223 D HN 0.121 nan 8.370 nan 0.000 0.482 224 L N 1.221 122.308 121.223 -0.227 0.000 2.056 224 L HA -0.065 4.269 4.340 -0.010 0.000 0.207 224 L C 2.243 178.944 176.870 -0.281 0.000 1.078 224 L CA 1.539 56.208 54.840 -0.286 0.000 0.749 224 L CB -0.457 41.450 42.059 -0.253 0.000 0.901 224 L HN -0.127 nan 8.230 nan 0.000 0.433 225 R N -0.524 119.804 120.500 -0.287 0.000 2.096 225 R HA -0.217 4.117 4.340 -0.010 0.000 0.240 225 R C 1.974 177.970 176.300 -0.508 0.000 1.139 225 R CA 2.008 57.853 56.100 -0.425 0.000 0.952 225 R CB -0.370 29.654 30.300 -0.462 0.000 0.854 225 R HN 0.466 nan 8.270 nan 0.000 0.436 226 N N 0.688 119.180 118.700 -0.346 0.000 2.142 226 N HA -0.072 4.662 4.740 -0.010 0.000 0.186 226 N C 1.119 176.597 175.510 -0.054 0.000 1.023 226 N CA 1.006 53.937 53.050 -0.197 0.000 0.852 226 N CB -0.235 38.182 38.487 -0.117 0.000 0.998 226 N HN 0.230 nan 8.380 nan 0.000 0.424 230 D N 0.323 120.814 120.400 0.151 0.000 2.221 230 D HA -0.142 4.492 4.640 -0.010 0.000 0.204 230 D C 1.162 177.401 176.300 -0.102 0.000 0.982 230 D CA 1.933 55.931 54.000 -0.003 0.000 0.857 230 D CB -0.092 40.659 40.800 -0.082 0.000 0.934 230 D HN 0.542 nan 8.370 nan 0.000 0.475 231 H N -1.171 117.960 119.070 0.100 0.000 2.563 231 H HA 0.297 4.845 4.556 -0.013 0.000 0.264 231 H C 0.192 175.546 175.328 0.043 0.000 0.957 231 H CA 0.137 56.239 56.048 0.090 0.000 1.173 231 H CB 0.415 30.290 29.762 0.187 0.000 1.420 231 H HN -0.027 nan 8.280 nan 0.000 0.551 232 L N 2.121 123.422 121.223 0.129 0.000 2.384 232 L HA 0.363 4.697 4.340 -0.010 0.000 0.261 232 L C -2.446 174.468 176.870 0.074 0.000 1.024 232 L CA -2.157 52.741 54.840 0.096 0.000 0.899 232 L CB 1.507 43.634 42.059 0.114 0.000 1.243 232 L HN -0.096 nan 8.230 nan 0.000 0.449 233 P HA 0.316 nan 4.420 nan 0.000 0.269 233 P C 0.323 177.454 177.300 -0.281 0.000 1.217 233 P CA 0.235 63.239 63.100 -0.159 0.000 0.783 233 P CB 0.803 32.446 31.700 -0.096 0.000 0.898 234 G N -0.144 108.354 108.800 -0.502 0.000 2.612 234 G HA2 0.071 4.025 3.960 -0.010 0.000 0.686 234 G HA3 0.071 4.025 3.960 -0.010 0.000 0.686 234 G C -1.645 172.635 174.900 -1.035 0.000 1.274 234 G CA -0.984 43.804 45.100 -0.520 0.000 0.849 234 G HN 0.295 nan 8.290 nan 0.000 0.595 235 F N 0.029 119.785 119.950 -0.324 0.000 2.569 235 F HA 0.591 5.113 4.527 -0.008 0.000 0.312 235 F C 1.018 176.672 175.800 -0.243 0.000 1.109 235 F CA 0.451 58.253 58.000 -0.330 0.000 0.919 235 F CB 2.295 41.200 39.000 -0.158 0.000 1.211 235 F HN 1.924 nan 8.300 nan 0.000 0.446 236 G N 1.431 110.193 108.800 -0.063 0.000 2.249 236 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.273 236 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.273 236 G C 0.047 174.942 174.900 -0.009 0.000 1.036 236 G CA 0.332 45.438 45.100 0.011 0.000 0.824 236 G HN 0.953 nan 8.290 nan 0.000 0.504 237 T N -3.530 110.975 114.554 -0.081 0.000 2.874 237 T HA 0.735 5.079 4.350 -0.010 0.000 0.281 237 T C 1.776 176.520 174.700 0.072 0.000 0.994 237 T CA 0.362 62.456 62.100 -0.009 0.000 1.015 237 T CB 1.755 70.605 68.868 -0.029 0.000 1.028 237 T HN 1.327 nan 8.240 nan 0.000 0.523 238 A N 0.389 123.236 122.820 0.045 0.000 1.940 238 A HA 0.058 4.372 4.320 -0.010 0.000 0.219 238 A C 1.849 179.389 177.584 -0.073 0.000 1.176 238 A CA 1.128 53.146 52.037 -0.033 0.000 0.631 238 A CB -1.142 17.768 19.000 -0.149 0.000 0.814 238 A HN 0.786 nan 8.150 nan 0.000 0.446 239 F N -0.816 119.177 119.950 0.073 0.000 2.367 239 F HA -0.028 4.496 4.527 -0.005 0.000 0.298 239 F C 2.375 178.246 175.800 0.117 0.000 1.094 239 F CA 1.208 59.255 58.000 0.079 0.000 1.409 239 F CB -0.376 38.666 39.000 0.069 0.000 1.064 239 F HN 0.383 nan 8.300 nan 0.000 0.528 240 H N -1.353 117.786 119.070 0.116 0.000 2.395 240 H HA -0.155 4.395 4.556 -0.011 0.000 0.299 240 H C 2.044 177.467 175.328 0.158 0.000 1.070 240 H CA 1.245 57.318 56.048 0.041 0.000 1.356 240 H CB 0.128 29.773 29.762 -0.196 0.000 1.401 240 H HN 0.193 nan 8.280 nan 0.000 0.524 241 Q N 1.024 120.960 119.800 0.227 0.000 2.119 241 Q HA -0.111 4.223 4.340 -0.010 0.000 0.201 241 Q C 2.260 178.324 176.000 0.105 0.000 0.972 241 Q CA 0.773 56.673 55.803 0.163 0.000 0.847 241 Q CB -0.231 28.590 28.738 0.139 0.000 0.903 241 Q HN 0.292 nan 8.270 nan 0.000 0.433 242 L N -0.797 120.471 121.223 0.074 0.000 2.083 242 L HA -0.103 4.231 4.340 -0.010 0.000 0.209 242 L C 1.972 178.881 176.870 0.064 0.000 1.083 242 L CA 1.345 56.207 54.840 0.038 0.000 0.752 242 L CB -0.592 41.467 42.059 -0.000 0.000 0.899 242 L HN 0.118 nan 8.230 nan 0.000 0.433 243 V N -0.430 119.549 119.914 0.109 0.000 2.287 243 V HA -0.360 3.754 4.120 -0.010 0.000 0.248 243 V C 2.549 178.673 176.094 0.051 0.000 1.053 243 V CA 2.128 64.469 62.300 0.068 0.000 1.027 243 V CB -0.698 31.203 31.823 0.131 0.000 0.646 243 V HN 0.560 nan 8.190 nan 0.000 0.447 244 Q N -0.598 119.262 119.800 0.100 0.000 2.061 244 Q HA -0.182 4.152 4.340 -0.010 0.000 0.204 244 Q C 2.350 178.389 176.000 0.065 0.000 0.984 244 Q CA 1.977 57.823 55.803 0.072 0.000 0.846 244 Q CB -0.391 28.414 28.738 0.113 0.000 0.902 244 Q HN 0.546 nan 8.270 nan 0.000 0.421 245 V N 1.005 120.966 119.914 0.078 0.000 2.295 245 V HA -0.273 3.841 4.120 -0.010 0.000 0.246 245 V C 2.153 178.360 176.094 0.188 0.000 1.049 245 V CA 1.652 64.014 62.300 0.103 0.000 1.024 245 V CB -0.471 31.404 31.823 0.087 0.000 0.648 245 V HN 0.355 nan 8.190 nan 0.000 0.447 246 I N -0.651 120.022 120.570 0.173 0.000 2.226 246 I HA -0.290 3.875 4.170 -0.010 0.000 0.245 246 I C 2.517 178.769 176.117 0.225 0.000 1.100 246 I CA 1.643 63.111 61.300 0.279 0.000 1.374 246 I CB -0.388 37.638 38.000 0.043 0.000 1.057 246 I HN 0.373 nan 8.210 nan 0.000 0.413 247 C N 0.283 119.632 119.300 0.082 0.000 2.457 247 C HA -0.128 4.326 4.460 -0.010 0.000 0.278 247 C C 2.808 177.809 174.990 0.018 0.000 1.309 247 C CA 0.638 59.668 59.018 0.020 0.000 1.735 247 C CB -0.841 26.868 27.740 -0.051 0.000 1.992 247 C HN 0.452 nan 8.230 nan 0.000 0.493 248 K N 0.557 120.974 120.400 0.029 0.000 2.001 248 K HA -0.135 4.179 4.320 -0.010 0.000 0.208 248 K C 1.831 178.429 176.600 -0.003 0.000 1.048 248 K CA 1.411 57.706 56.287 0.012 0.000 0.932 248 K CB -0.242 32.270 32.500 0.020 0.000 0.715 248 K HN 0.217 nan 8.250 nan 0.000 0.437 249 L N 0.909 122.138 121.223 0.009 0.000 2.083 249 L HA -0.054 4.280 4.340 -0.010 0.000 0.209 249 L C 2.472 179.253 176.870 -0.149 0.000 1.083 249 L CA 2.025 56.810 54.840 -0.092 0.000 0.752 249 L CB -1.061 40.910 42.059 -0.147 0.000 0.899 249 L HN 0.417 nan 8.230 nan 0.000 0.433 250 G N -1.113 107.657 108.800 -0.049 0.000 2.418 250 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.217 250 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.217 250 G C 1.753 176.633 174.900 -0.034 0.000 1.158 250 G CA 0.755 45.839 45.100 -0.027 0.000 0.771 250 G HN 0.332 nan 8.290 nan 0.000 0.545 251 K N 0.273 120.658 120.400 -0.025 0.000 2.026 251 K HA -0.120 4.195 4.320 -0.010 0.000 0.208 251 K C 1.815 178.394 176.600 -0.035 0.000 1.048 251 K CA 1.572 57.843 56.287 -0.027 0.000 0.929 251 K CB -0.136 32.349 32.500 -0.024 0.000 0.713 251 K HN 0.107 nan 8.250 nan 0.000 0.439 252 D N -0.066 120.306 120.400 -0.046 0.000 2.312 252 D HA -0.076 4.558 4.640 -0.010 0.000 0.211 252 D C 1.378 177.642 176.300 -0.061 0.000 0.964 252 D CA 1.044 55.014 54.000 -0.049 0.000 0.877 252 D CB 0.227 40.997 40.800 -0.050 0.000 0.924 252 D HN 0.284 nan 8.370 nan 0.000 0.515 253 S N -0.557 115.095 115.700 -0.079 0.000 2.593 253 S HA 0.053 4.517 4.470 -0.010 0.000 0.236 253 S C 0.427 174.994 174.600 -0.055 0.000 0.991 253 S CA -0.523 57.628 58.200 -0.082 0.000 0.963 253 S CB 0.013 63.132 63.200 -0.135 0.000 0.865 253 S HN -0.000 nan 8.310 nan 0.000 0.488 254 N N 1.730 120.407 118.700 -0.040 0.000 2.708 254 N HA -0.142 4.592 4.740 -0.010 0.000 0.249 254 N C 0.204 175.707 175.510 -0.012 0.000 1.097 254 N CA 1.206 54.243 53.050 -0.022 0.000 0.710 254 N CB -1.914 36.563 38.487 -0.017 0.000 1.032 254 N HN 0.824 nan 8.380 nan 0.000 0.551 255 S N -1.796 113.896 115.700 -0.013 0.000 2.664 255 S HA 0.330 4.795 4.470 -0.010 0.000 0.245 255 S C 1.511 176.136 174.600 0.041 0.000 1.019 255 S CA -0.622 57.584 58.200 0.010 0.000 0.996 255 S CB 0.253 63.452 63.200 -0.002 0.000 0.878 255 S HN 0.254 nan 8.310 nan 0.000 0.493 256 L N 1.299 122.541 121.223 0.031 0.000 2.042 256 L HA -0.122 4.212 4.340 -0.010 0.000 0.210 256 L C 2.103 179.022 176.870 0.082 0.000 1.076 256 L CA 1.523 56.389 54.840 0.042 0.000 0.749 256 L CB -0.519 41.545 42.059 0.007 0.000 0.893 256 L HN 0.314 nan 8.230 nan 0.000 0.432 257 D N 0.140 120.586 120.400 0.078 0.000 2.117 257 D HA -0.132 4.502 4.640 -0.010 0.000 0.198 257 D C 2.295 178.659 176.300 0.107 0.000 0.982 257 D CA 1.261 55.327 54.000 0.111 0.000 0.828 257 D CB -0.040 40.805 40.800 0.075 0.000 0.967 257 D HN 0.346 nan 8.370 nan 0.000 0.464 258 I N 1.016 121.634 120.570 0.081 0.000 2.163 258 I HA -0.256 3.908 4.170 -0.010 0.000 0.243 258 I C 2.500 178.680 176.117 0.105 0.000 1.085 258 I CA 0.908 62.253 61.300 0.076 0.000 1.347 258 I CB -0.223 37.816 38.000 0.065 0.000 1.044 258 I HN -0.066 nan 8.210 nan 0.000 0.408 259 I N -0.239 120.411 120.570 0.133 0.000 2.226 259 I HA -0.352 3.812 4.170 -0.010 0.000 0.245 259 I C 2.692 178.929 176.117 0.199 0.000 1.100 259 I CA 1.566 62.962 61.300 0.161 0.000 1.374 259 I CB -0.654 37.445 38.000 0.164 0.000 1.057 259 I HN 0.343 nan 8.210 nan 0.000 0.413 260 H N 0.998 120.112 119.070 0.073 0.000 2.321 260 H HA -0.186 4.364 4.556 -0.010 0.000 0.300 260 H C 2.301 177.705 175.328 0.127 0.000 1.087 260 H CA 1.383 57.485 56.048 0.091 0.000 1.319 260 H CB 0.261 30.053 29.762 0.049 0.000 1.379 260 H HN 0.355 nan 8.280 nan 0.000 0.501 261 A N 1.051 123.863 122.820 -0.012 0.000 1.902 261 A HA -0.180 4.134 4.320 -0.010 0.000 0.217 261 A C 2.222 179.792 177.584 -0.023 0.000 1.181 261 A CA 1.747 53.732 52.037 -0.087 0.000 0.623 261 A CB -0.423 18.556 19.000 -0.036 0.000 0.818 261 A HN 0.620 nan 8.150 nan 0.000 0.443 262 E N -1.662 118.567 120.200 0.048 0.000 2.107 262 E HA -0.124 4.220 4.350 -0.010 0.000 0.191 262 E C 1.740 178.381 176.600 0.068 0.000 0.982 262 E CA 1.017 57.449 56.400 0.052 0.000 0.809 262 E CB -0.219 29.528 29.700 0.078 0.000 0.756 262 E HN 0.699 nan 8.360 nan 0.000 0.459 263 F N 2.162 122.096 119.950 -0.028 0.000 2.113 263 F HA -0.188 4.336 4.527 -0.005 0.000 0.297 263 F C 2.275 178.024 175.800 -0.084 0.000 1.103 263 F CA 1.602 59.576 58.000 -0.044 0.000 1.248 263 F CB -0.067 38.937 39.000 0.006 0.000 0.999 263 F HN -0.100 nan 8.300 nan 0.000 0.475 264 Q N -0.141 119.635 119.800 -0.041 0.000 2.124 264 Q HA -0.186 4.148 4.340 -0.010 0.000 0.202 264 Q C 2.385 178.282 176.000 -0.171 0.000 0.977 264 Q CA 1.467 57.178 55.803 -0.153 0.000 0.850 264 Q CB -0.467 28.182 28.738 -0.148 0.000 0.901 264 Q HN 0.543 nan 8.270 nan 0.000 0.429 265 A N 0.030 122.775 122.820 -0.125 0.000 1.968 265 A HA -0.108 4.206 4.320 -0.010 0.000 0.217 265 A C 2.206 179.716 177.584 -0.123 0.000 1.169 265 A CA 1.353 53.329 52.037 -0.102 0.000 0.638 265 A CB -0.211 18.750 19.000 -0.064 0.000 0.812 265 A HN 0.203 nan 8.150 nan 0.000 0.446 266 S N -0.042 115.560 115.700 -0.163 0.000 2.371 266 S HA -0.020 4.445 4.470 -0.010 0.000 0.224 266 S C 1.789 176.253 174.600 -0.226 0.000 1.029 266 S CA 1.187 59.281 58.200 -0.176 0.000 0.978 266 S CB -0.407 62.687 63.200 -0.176 0.000 0.833 266 S HN 0.522 nan 8.310 nan 0.000 0.466 267 L N 1.241 122.259 121.223 -0.341 0.000 2.083 267 L HA -0.121 4.213 4.340 -0.010 0.000 0.209 267 L C 2.661 179.425 176.870 -0.177 0.000 1.083 267 L CA 1.200 55.853 54.840 -0.311 0.000 0.752 267 L CB -0.634 41.168 42.059 -0.428 0.000 0.899 267 L HN 0.316 nan 8.230 nan 0.000 0.433 268 A N -0.913 121.817 122.820 -0.149 0.000 2.066 268 A HA -0.108 4.206 4.320 -0.010 0.000 0.218 268 A C 2.039 179.576 177.584 -0.078 0.000 1.157 268 A CA 1.000 52.981 52.037 -0.095 0.000 0.670 268 A CB -0.177 18.775 19.000 -0.080 0.000 0.804 268 A HN 0.307 nan 8.150 nan 0.000 0.453 269 E N -1.134 119.013 120.200 -0.087 0.000 2.489 269 E HA 0.172 4.517 4.350 -0.010 0.000 0.193 269 E C 1.035 177.595 176.600 -0.068 0.000 1.057 269 E CA 0.610 56.969 56.400 -0.069 0.000 0.866 269 E CB 0.054 29.715 29.700 -0.065 0.000 0.916 269 E HN 0.744 nan 8.360 nan 0.000 0.500 270 G N 2.291 111.042 108.800 -0.081 0.000 2.131 270 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.223 270 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.223 270 G C -0.305 174.544 174.900 -0.085 0.000 0.990 270 G CA -0.032 45.023 45.100 -0.074 0.000 0.671 270 G HN 0.156 nan 8.290 nan 0.000 0.521 271 D N 1.156 121.489 120.400 -0.111 0.000 2.341 271 D HA 0.495 5.129 4.640 -0.010 0.000 0.245 271 D C 1.217 177.431 176.300 -0.142 0.000 1.106 271 D CA 0.655 54.583 54.000 -0.120 0.000 0.905 271 D CB 1.247 41.965 40.800 -0.137 0.000 1.202 271 D HN 0.528 nan 8.370 nan 0.000 0.426 272 S N 1.670 117.296 115.700 -0.123 0.000 2.579 272 S HA 0.170 4.634 4.470 -0.010 0.000 0.275 272 S C -1.824 172.672 174.600 -0.174 0.000 1.345 272 S CA -0.975 57.145 58.200 -0.132 0.000 1.031 272 S CB 1.255 64.382 63.200 -0.121 0.000 0.892 272 S HN 0.175 nan 8.310 nan 0.000 0.529 273 P HA -0.116 nan 4.420 nan 0.000 0.218 273 P C 1.294 178.533 177.300 -0.101 0.000 1.148 273 P CA 1.183 64.210 63.100 -0.121 0.000 0.822 273 P CB 0.006 31.723 31.700 0.029 0.000 0.784 274 Q N -1.294 118.326 119.800 -0.300 0.000 2.084 274 Q HA -0.161 4.173 4.340 -0.010 0.000 0.202 274 Q C 2.380 178.254 176.000 -0.211 0.000 0.978 274 Q CA 1.552 56.990 55.803 -0.608 0.000 0.844 274 Q CB -1.602 26.567 28.738 -0.947 0.000 0.898 274 Q HN 0.270 nan 8.270 nan 0.000 0.426 275 C N 0.144 119.363 119.300 -0.136 0.000 2.429 275 C HA -0.033 4.422 4.460 -0.010 0.000 0.277 275 C C 2.721 177.695 174.990 -0.028 0.000 1.262 275 C CA 0.904 59.889 59.018 -0.054 0.000 1.733 275 C CB -1.175 26.524 27.740 -0.069 0.000 2.010 275 C HN 0.588 nan 8.230 nan 0.000 0.483 276 A N 0.549 123.337 122.820 -0.054 0.000 1.883 276 A HA -0.096 4.218 4.320 -0.010 0.000 0.217 276 A C 2.205 179.855 177.584 0.109 0.000 1.186 276 A CA 2.013 54.037 52.037 -0.021 0.000 0.624 276 A CB -0.757 18.129 19.000 -0.190 0.000 0.822 276 A HN 0.684 nan 8.150 nan 0.000 0.444 277 L N -0.373 120.946 121.223 0.159 0.000 2.056 277 L HA -0.161 4.173 4.340 -0.010 0.000 0.207 277 L C 2.330 179.230 176.870 0.049 0.000 1.078 277 L CA 0.675 55.595 54.840 0.134 0.000 0.749 277 L CB -0.494 41.680 42.059 0.192 0.000 0.901 277 L HN 0.309 nan 8.230 nan 0.000 0.433 278 I N -0.351 120.272 120.570 0.087 0.000 2.286 278 I HA -0.261 3.903 4.170 -0.010 0.000 0.248 278 I C 2.502 178.614 176.117 -0.007 0.000 1.115 278 I CA 1.347 62.672 61.300 0.041 0.000 1.392 278 I CB -1.028 37.019 38.000 0.079 0.000 1.065 278 I HN 0.321 nan 8.210 nan 0.000 0.418 279 Q N 0.824 120.627 119.800 0.004 0.000 2.167 279 Q HA -0.063 4.271 4.340 -0.010 0.000 0.202 279 Q C 2.227 178.225 176.000 -0.002 0.000 0.970 279 Q CA 1.264 57.068 55.803 0.001 0.000 0.855 279 Q CB -0.176 28.563 28.738 0.002 0.000 0.911 279 Q HN 0.478 nan 8.270 nan 0.000 0.438 280 I N -0.224 120.335 120.570 -0.019 0.000 2.179 280 I HA -0.292 3.872 4.170 -0.010 0.000 0.242 280 I C 2.199 178.215 176.117 -0.167 0.000 1.088 280 I CA 1.703 62.976 61.300 -0.045 0.000 1.357 280 I CB -0.534 37.433 38.000 -0.054 0.000 1.051 280 I HN 0.354 nan 8.210 nan 0.000 0.409 281 T N -1.779 112.575 114.554 -0.334 0.000 2.929 281 T HA -0.144 4.200 4.350 -0.010 0.000 0.271 281 T C 1.724 176.403 174.700 -0.035 0.000 1.085 281 T CA 1.050 62.909 62.100 -0.402 0.000 1.125 281 T CB -0.212 68.456 68.868 -0.333 0.000 0.874 281 T HN 0.317 nan 8.240 nan 0.000 0.494 282 K N -0.065 120.332 120.400 -0.004 0.000 2.284 282 K HA 0.259 4.573 4.320 -0.010 0.000 0.198 282 K C 2.603 179.246 176.600 0.072 0.000 1.048 282 K CA 0.214 56.526 56.287 0.043 0.000 0.987 282 K CB 0.251 32.764 32.500 0.022 0.000 0.800 282 K HN 0.283 nan 8.250 nan 0.000 0.486 283 R N 0.085 120.635 120.500 0.083 0.000 2.164 283 R HA 0.144 4.478 4.340 -0.010 0.000 0.198 283 R C 0.209 176.587 176.300 0.130 0.000 1.028 283 R CA 0.038 56.191 56.100 0.088 0.000 1.083 283 R CB 0.489 30.828 30.300 0.065 0.000 1.026 283 R HN -0.134 nan 8.270 nan 0.000 0.514 284 V N 4.043 124.085 119.914 0.213 0.000 2.479 284 V HA 0.029 4.143 4.120 -0.010 0.000 0.281 284 V C -1.562 174.662 176.094 0.216 0.000 1.031 284 V CA -0.897 61.555 62.300 0.254 0.000 1.038 284 V CB 1.196 33.264 31.823 0.408 0.000 0.981 284 V HN 0.074 nan 8.190 nan 0.000 0.478 285 P HA -0.233 nan 4.420 nan 0.000 0.217 285 P C 1.806 179.082 177.300 -0.039 0.000 1.162 285 P CA 1.470 64.584 63.100 0.023 0.000 0.901 285 P CB 0.179 31.876 31.700 -0.005 0.000 0.793 286 I N -2.122 118.337 120.570 -0.185 0.000 2.502 286 I HA -0.252 3.913 4.170 -0.010 0.000 0.258 286 I C 1.389 177.313 176.117 -0.322 0.000 1.172 286 I CA 1.421 62.534 61.300 -0.311 0.000 1.430 286 I CB -0.219 37.509 38.000 -0.453 0.000 1.086 286 I HN -0.151 nan 8.210 nan 0.000 0.440 287 F N 0.774 120.734 119.950 0.017 0.000 2.661 287 F HA -0.103 4.419 4.527 -0.008 0.000 0.298 287 F C 2.217 178.031 175.800 0.024 0.000 1.137 287 F CA 0.478 58.491 58.000 0.021 0.000 1.454 287 F CB -0.294 38.722 39.000 0.027 0.000 1.103 287 F HN 0.295 nan 8.300 nan 0.000 0.577 288 Q N -0.991 118.891 119.800 0.136 0.000 2.188 288 Q HA 0.133 4.467 4.340 -0.010 0.000 0.212 288 Q C -0.138 175.883 176.000 0.036 0.000 0.846 288 Q CA 0.302 56.156 55.803 0.085 0.000 0.989 288 Q CB 0.146 28.931 28.738 0.078 0.000 1.114 288 Q HN 0.268 nan 8.270 nan 0.000 0.488 289 D N 1.210 121.612 120.400 0.003 0.000 2.422 289 D HA 0.233 4.868 4.640 -0.010 0.000 0.218 289 D C -0.062 176.225 176.300 -0.021 0.000 1.047 289 D CA 0.435 54.423 54.000 -0.020 0.000 0.885 289 D CB 0.926 41.696 40.800 -0.051 0.000 1.035 289 D HN 0.321 nan 8.370 nan 0.000 0.502 290 A N 0.620 123.428 122.820 -0.020 0.000 2.331 290 A HA 0.742 5.057 4.320 -0.010 0.000 0.320 290 A C -0.032 177.570 177.584 0.031 0.000 1.138 290 A CA -0.505 51.525 52.037 -0.011 0.000 0.790 290 A CB 1.391 20.364 19.000 -0.045 0.000 1.206 290 A HN 0.075 nan 8.150 nan 0.000 0.470 291 A N 2.930 125.761 122.820 0.018 0.000 2.296 291 A HA 0.682 4.996 4.320 -0.010 0.000 0.264 291 A C -2.453 175.149 177.584 0.030 0.000 1.097 291 A CA -1.433 50.617 52.037 0.021 0.000 0.811 291 A CB -0.607 18.388 19.000 -0.009 0.000 1.072 291 A HN 0.577 nan 8.150 nan 0.000 0.495 292 P HA 0.175 nan 4.420 nan 0.000 0.260 292 P C -2.397 174.885 177.300 -0.030 0.000 1.185 292 P CA -0.337 62.775 63.100 0.020 0.000 0.763 292 P CB -0.308 31.407 31.700 0.026 0.000 0.776 293 P HA -0.033 nan 4.420 nan 0.000 0.265 293 P C -0.449 176.781 177.300 -0.117 0.000 1.193 293 P CA 0.281 63.349 63.100 -0.054 0.000 0.765 293 P CB 0.336 32.013 31.700 -0.039 0.000 0.823 294 V N 5.566 125.418 119.914 -0.104 0.000 2.461 294 V HA 0.198 4.313 4.120 -0.010 0.000 0.275 294 V C 0.623 176.616 176.094 -0.169 0.000 1.047 294 V CA 0.003 62.196 62.300 -0.177 0.000 0.955 294 V CB 0.299 32.020 31.823 -0.170 0.000 0.988 294 V HN 0.378 nan 8.190 nan 0.000 0.471 295 I N 5.100 125.525 120.570 -0.242 0.000 2.355 295 I HA 0.362 4.526 4.170 -0.010 0.000 0.288 295 I C 0.007 176.092 176.117 -0.053 0.000 0.999 295 I CA -0.470 60.771 61.300 -0.098 0.000 1.163 295 I CB 0.884 38.812 38.000 -0.120 0.000 1.316 295 I HN 0.572 nan 8.210 nan 0.000 0.454 296 H N 7.654 126.768 119.070 0.073 0.000 2.668 296 H HA 0.518 5.069 4.556 -0.009 0.000 0.303 296 H C -0.320 175.069 175.328 0.103 0.000 1.074 296 H CA -0.077 56.019 56.048 0.081 0.000 1.406 296 H CB 1.257 31.047 29.762 0.046 0.000 1.442 296 H HN 0.517 nan 8.280 nan 0.000 0.482 297 I N -1.101 119.581 120.570 0.188 0.000 3.074 297 I HA 0.392 4.556 4.170 -0.010 0.000 0.310 297 I C 1.119 177.292 176.117 0.094 0.000 1.153 297 I CA -1.237 60.143 61.300 0.133 0.000 0.993 297 I CB 2.715 40.785 38.000 0.117 0.000 1.237 297 I HN 0.294 nan 8.210 nan 0.000 0.443 298 R N 1.658 122.195 120.500 0.061 0.000 2.060 298 R HA 0.081 4.415 4.340 -0.010 0.000 0.225 298 R C 0.726 177.043 176.300 0.029 0.000 1.155 298 R CA 1.753 57.879 56.100 0.044 0.000 0.930 298 R CB -0.018 30.300 30.300 0.030 0.000 0.829 298 R HN 0.933 nan 8.270 nan 0.000 0.433 299 S N -1.723 113.984 115.700 0.010 0.000 2.745 299 S HA 0.294 4.759 4.470 -0.010 0.000 0.306 299 S C 0.553 175.135 174.600 -0.030 0.000 1.137 299 S CA -0.958 57.239 58.200 -0.004 0.000 0.900 299 S CB 1.864 65.060 63.200 -0.006 0.000 1.176 299 S HN 0.340 nan 8.310 nan 0.000 0.520 300 R N 0.020 120.497 120.500 -0.039 0.000 2.120 300 R HA 0.018 4.352 4.340 -0.010 0.000 0.234 300 R C 2.063 178.303 176.300 -0.100 0.000 1.123 300 R CA 1.600 57.657 56.100 -0.073 0.000 0.975 300 R CB -1.173 29.096 30.300 -0.051 0.000 0.866 300 R HN 0.872 nan 8.270 nan 0.000 0.446 301 G N -0.066 108.694 108.800 -0.067 0.000 2.559 301 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.216 301 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.216 301 G C 0.683 175.538 174.900 -0.075 0.000 1.126 301 G CA 0.620 45.681 45.100 -0.065 0.000 0.778 301 G HN 0.351 nan 8.290 nan 0.000 0.543 302 D N 0.341 120.692 120.400 -0.081 0.000 2.317 302 D HA 0.016 4.651 4.640 -0.010 0.000 0.211 302 D C 1.112 177.333 176.300 -0.132 0.000 0.966 302 D CA 0.131 54.089 54.000 -0.071 0.000 0.876 302 D CB 0.423 41.203 40.800 -0.033 0.000 0.927 302 D HN 0.308 nan 8.370 nan 0.000 0.519 303 I N 2.505 122.921 120.570 -0.257 0.000 2.556 303 I HA 0.047 4.211 4.170 -0.010 0.000 0.284 303 I C -2.036 173.951 176.117 -0.215 0.000 1.114 303 I CA -1.700 59.341 61.300 -0.432 0.000 1.418 303 I CB 0.432 38.014 38.000 -0.697 0.000 1.394 303 I HN -0.337 nan 8.210 nan 0.000 0.552 304 P HA -0.026 nan 4.420 nan 0.000 0.266 304 P C 0.306 177.572 177.300 -0.056 0.000 1.193 304 P CA -0.100 62.972 63.100 -0.047 0.000 0.770 304 P CB 0.555 32.265 31.700 0.016 0.000 0.836 305 R N 3.416 123.897 120.500 -0.032 0.000 2.083 305 R HA -0.148 4.186 4.340 -0.010 0.000 0.237 305 R C 2.069 178.357 176.300 -0.020 0.000 1.137 305 R CA 2.338 58.421 56.100 -0.029 0.000 0.951 305 R CB -1.399 28.890 30.300 -0.018 0.000 0.851 305 R HN 0.576 nan 8.270 nan 0.000 0.434 306 A N -0.903 121.913 122.820 -0.007 0.000 1.930 306 A HA -0.136 4.178 4.320 -0.010 0.000 0.217 306 A C 2.465 180.052 177.584 0.004 0.000 1.175 306 A CA 1.485 53.522 52.037 -0.000 0.000 0.627 306 A CB -0.935 18.066 19.000 0.000 0.000 0.815 306 A HN 0.510 nan 8.150 nan 0.000 0.443 307 C N -0.771 118.534 119.300 0.008 0.000 2.425 307 C HA -0.134 4.320 4.460 -0.010 0.000 0.277 307 C C 2.825 177.819 174.990 0.007 0.000 1.280 307 C CA 1.193 60.230 59.018 0.032 0.000 1.744 307 C CB -1.371 26.411 27.740 0.070 0.000 1.989 307 C HN 0.663 nan 8.230 nan 0.000 0.491 308 Q N 0.483 120.259 119.800 -0.041 0.000 2.181 308 Q HA -0.202 4.132 4.340 -0.010 0.000 0.205 308 Q C 2.019 178.013 176.000 -0.010 0.000 0.980 308 Q CA 1.323 57.097 55.803 -0.047 0.000 0.862 308 Q CB -0.152 28.548 28.738 -0.063 0.000 0.905 308 Q HN 0.680 nan 8.270 nan 0.000 0.429 309 K N -0.374 120.024 120.400 -0.004 0.000 2.519 309 K HA -0.029 4.285 4.320 -0.010 0.000 0.196 309 K C 1.410 178.014 176.600 0.008 0.000 1.041 309 K CA 0.584 56.872 56.287 0.002 0.000 0.954 309 K CB 0.105 32.606 32.500 0.002 0.000 0.774 309 K HN -0.081 nan 8.250 nan 0.000 0.480 310 S N 0.294 116.004 115.700 0.017 0.000 2.666 310 S HA 0.241 4.705 4.470 -0.010 0.000 0.239 310 S C 0.117 174.753 174.600 0.059 0.000 1.031 310 S CA -0.445 57.764 58.200 0.015 0.000 1.015 310 S CB 0.365 63.562 63.200 -0.005 0.000 0.981 310 S HN 0.088 nan 8.310 nan 0.000 0.547 311 L N 2.729 123.999 121.223 0.078 0.000 2.416 311 L HA 0.432 4.767 4.340 -0.010 0.000 0.272 311 L C 0.492 177.442 176.870 0.134 0.000 1.161 311 L CA 0.176 55.092 54.840 0.126 0.000 0.845 311 L CB 0.449 42.562 42.059 0.090 0.000 1.119 311 L HN 0.103 nan 8.230 nan 0.000 0.464 312 R N 2.595 123.219 120.500 0.207 0.000 2.799 312 R HA 0.491 4.825 4.340 -0.010 0.000 0.270 312 R C -2.685 173.716 176.300 0.168 0.000 1.010 312 R CA -2.063 54.169 56.100 0.221 0.000 0.916 312 R CB 1.447 31.971 30.300 0.374 0.000 1.228 312 R HN 0.287 nan 8.270 nan 0.000 0.469 313 P HA 0.043 nan 4.420 nan 0.000 0.271 313 P C -0.528 176.730 177.300 -0.070 0.000 1.216 313 P CA -0.320 62.797 63.100 0.027 0.000 0.776 313 P CB 0.520 32.236 31.700 0.027 0.000 0.881 314 V N 5.715 125.529 119.914 -0.167 0.000 2.508 314 V HA 0.158 4.272 4.120 -0.010 0.000 0.281 314 V C -1.410 174.482 176.094 -0.336 0.000 1.041 314 V CA -1.132 60.942 62.300 -0.376 0.000 1.016 314 V CB -0.119 31.532 31.823 -0.287 0.000 0.984 314 V HN 0.629 nan 8.190 nan 0.000 0.478 315 P HA 0.237 nan 4.420 nan 0.000 0.272 315 P C -2.121 175.042 177.300 -0.228 0.000 1.230 315 P CA -1.433 61.502 63.100 -0.274 0.000 0.788 315 P CB 0.206 31.748 31.700 -0.264 0.000 0.949 316 P HA -0.194 nan 4.420 nan 0.000 0.219 316 P C 0.439 177.670 177.300 -0.116 0.000 1.159 316 P CA 2.027 65.067 63.100 -0.100 0.000 0.944 316 P CB -0.230 31.433 31.700 -0.061 0.000 0.792 317 S N -2.538 113.092 115.700 -0.117 0.000 2.652 317 S HA 0.441 4.905 4.470 -0.010 0.000 0.252 317 S C -2.844 171.673 174.600 -0.139 0.000 1.219 317 S CA -1.499 56.631 58.200 -0.116 0.000 1.151 317 S CB 1.036 64.197 63.200 -0.065 0.000 1.080 317 S HN -0.090 nan 8.310 nan 0.000 0.481 318 P HA 0.323 nan 4.420 nan 0.000 0.271 318 P C -0.883 176.384 177.300 -0.056 0.000 1.218 318 P CA -0.270 62.640 63.100 -0.316 0.000 0.780 318 P CB 0.566 31.892 31.700 -0.622 0.000 0.901 319 K N 2.346 122.814 120.400 0.114 0.000 2.203 319 K HA 0.360 4.674 4.320 -0.010 0.000 0.251 319 K C 1.466 178.213 176.600 0.245 0.000 0.944 319 K CA -0.996 55.386 56.287 0.159 0.000 0.829 319 K CB 1.720 34.304 32.500 0.140 0.000 1.125 319 K HN 0.354 nan 8.250 nan 0.000 0.430 320 I N 0.998 121.675 120.570 0.177 0.000 2.226 320 I HA -0.292 3.872 4.170 -0.010 0.000 0.245 320 I C 1.559 177.733 176.117 0.095 0.000 1.100 320 I CA 1.547 62.940 61.300 0.154 0.000 1.374 320 I CB -0.132 37.968 38.000 0.168 0.000 1.057 320 I HN 0.644 nan 8.210 nan 0.000 0.413 321 D N 0.871 121.329 120.400 0.097 0.000 2.378 321 D HA -0.151 4.484 4.640 -0.010 0.000 0.227 321 D C 1.643 177.969 176.300 0.043 0.000 1.012 321 D CA 0.654 54.685 54.000 0.052 0.000 0.905 321 D CB -0.351 40.487 40.800 0.063 0.000 0.895 321 D HN 0.299 nan 8.370 nan 0.000 0.532 322 R N -0.379 120.175 120.500 0.090 0.000 2.466 322 R HA 0.349 4.683 4.340 -0.010 0.000 0.279 322 R C 0.759 176.995 176.300 -0.106 0.000 0.976 322 R CA 0.359 56.504 56.100 0.075 0.000 1.081 322 R CB 0.488 30.909 30.300 0.202 0.000 1.215 322 R HN 0.261 nan 8.270 nan 0.000 0.546 323 G N 0.519 109.214 108.800 -0.176 0.000 2.141 323 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.195 323 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.195 323 G C -0.762 173.768 174.900 -0.615 0.000 1.012 323 G CA -0.581 44.274 45.100 -0.408 0.000 0.696 323 G HN 0.294 nan 8.290 nan 0.000 0.508 324 W N -0.166 121.103 121.300 -0.052 0.000 2.424 324 W HA 0.601 5.257 4.660 -0.007 0.000 0.318 324 W C 1.000 177.477 176.519 -0.069 0.000 1.016 324 W CA -1.004 56.307 57.345 -0.056 0.000 1.268 324 W CB 1.469 30.906 29.460 -0.038 0.000 1.297 324 W HN -0.031 nan 8.180 nan 0.000 0.428 325 V N 2.165 122.136 119.914 0.095 0.000 2.302 325 V HA -0.139 3.975 4.120 -0.010 0.000 0.243 325 V C 0.983 177.082 176.094 0.008 0.000 1.036 325 V CA 1.371 63.678 62.300 0.012 0.000 1.020 325 V CB -0.684 31.111 31.823 -0.047 0.000 0.657 325 V HN 0.768 nan 8.190 nan 0.000 0.453 326 C N -2.766 116.515 119.300 -0.031 0.000 3.314 326 C HA 0.800 5.254 4.460 -0.010 0.000 0.344 326 C C -0.889 173.982 174.990 -0.197 0.000 1.461 326 C CA -0.956 57.964 59.018 -0.163 0.000 1.249 326 C CB 1.337 28.872 27.740 -0.342 0.000 1.632 326 C HN -0.016 nan 8.230 nan 0.000 0.452 327 V N 1.210 120.952 119.914 -0.286 0.000 2.444 327 V HA 0.496 4.610 4.120 -0.010 0.000 0.294 327 V C -0.845 175.050 176.094 -0.331 0.000 1.022 327 V CA -0.007 62.156 62.300 -0.228 0.000 0.850 327 V CB 1.266 32.991 31.823 -0.163 0.000 0.992 327 V HN 0.742 nan 8.190 nan 0.000 0.426 328 F N 3.167 123.089 119.950 -0.046 0.000 2.411 328 F HA 0.486 5.006 4.527 -0.010 0.000 0.350 328 F C 0.512 176.254 175.800 -0.097 0.000 1.114 328 F CA -0.006 57.957 58.000 -0.063 0.000 1.135 328 F CB 1.167 40.154 39.000 -0.022 0.000 1.120 328 F HN 0.434 nan 8.300 nan 0.000 0.495 329 Q N 4.860 124.662 119.800 0.004 0.000 2.348 329 Q HA 0.501 4.835 4.340 -0.010 0.000 0.265 329 Q C -1.008 175.006 176.000 0.023 0.000 0.998 329 Q CA -0.634 55.135 55.803 -0.058 0.000 0.831 329 Q CB 1.116 29.705 28.738 -0.248 0.000 1.251 329 Q HN 0.671 nan 8.270 nan 0.000 0.456 330 L N 2.193 123.444 121.223 0.046 0.000 2.475 330 L HA 0.168 4.502 4.340 -0.010 0.000 0.253 330 L C 1.480 178.391 176.870 0.067 0.000 1.198 330 L CA -0.241 54.632 54.840 0.055 0.000 0.814 330 L CB 0.304 42.383 42.059 0.035 0.000 1.134 330 L HN 0.774 nan 8.230 nan 0.000 0.478 331 Q N 0.457 120.295 119.800 0.062 0.000 2.224 331 Q HA -0.197 4.137 4.340 -0.010 0.000 0.203 331 Q C 1.097 177.125 176.000 0.046 0.000 0.970 331 Q CA 1.700 57.539 55.803 0.061 0.000 0.865 331 Q CB 0.121 28.887 28.738 0.046 0.000 0.922 331 Q HN 0.821 nan 8.270 nan 0.000 0.445 332 D N -1.970 118.451 120.400 0.035 0.000 2.363 332 D HA 0.043 4.677 4.640 -0.010 0.000 0.226 332 D C 1.072 177.387 176.300 0.026 0.000 1.020 332 D CA 0.869 54.885 54.000 0.026 0.000 0.892 332 D CB 0.013 40.824 40.800 0.018 0.000 0.900 332 D HN 0.389 nan 8.370 nan 0.000 0.531 333 G N 0.142 108.962 108.800 0.035 0.000 2.217 333 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.246 333 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.246 333 G C 0.285 175.196 174.900 0.017 0.000 0.990 333 G CA 0.118 45.236 45.100 0.031 0.000 0.627 333 G HN 0.605 nan 8.290 nan 0.000 0.522 334 K N 2.063 122.473 120.400 0.016 0.000 2.451 334 K HA 0.412 4.726 4.320 -0.010 0.000 0.280 334 K C 0.609 177.216 176.600 0.011 0.000 1.020 334 K CA 0.793 57.086 56.287 0.011 0.000 1.008 334 K CB 0.133 32.641 32.500 0.013 0.000 0.917 334 K HN 0.393 nan 8.250 nan 0.000 0.478 335 T N 1.849 116.402 114.554 -0.001 0.000 2.855 335 T HA 0.574 4.919 4.350 -0.010 0.000 0.281 335 T C -0.279 174.430 174.700 0.016 0.000 1.007 335 T CA -1.005 61.092 62.100 -0.005 0.000 1.009 335 T CB 1.007 69.847 68.868 -0.047 0.000 0.983 335 T HN 0.425 nan 8.240 nan 0.000 0.455 336 L N 2.060 123.320 121.223 0.063 0.000 2.406 336 L HA 0.640 4.975 4.340 -0.010 0.000 0.272 336 L C 0.631 177.588 176.870 0.145 0.000 0.980 336 L CA -1.031 53.873 54.840 0.107 0.000 0.831 336 L CB 2.146 44.292 42.059 0.145 0.000 1.253 336 L HN 1.012 nan 8.230 nan 0.000 0.406 337 G N 2.812 111.684 108.800 0.119 0.000 2.349 337 G HA2 0.424 4.379 3.960 -0.010 0.000 0.281 337 G HA3 0.424 4.379 3.960 -0.010 0.000 0.281 337 G C -0.748 174.396 174.900 0.406 0.000 1.182 337 G CA -0.390 44.827 45.100 0.194 0.000 0.899 337 G HN 0.432 nan 8.290 nan 0.000 0.455 338 L N 3.753 125.178 121.223 0.338 0.000 2.342 338 L HA 0.602 4.937 4.340 -0.010 0.000 0.285 338 L C 0.821 177.809 176.870 0.197 0.000 1.095 338 L CA -0.398 54.606 54.840 0.274 0.000 0.843 338 L CB 0.119 42.318 42.059 0.233 0.000 1.201 338 L HN 0.594 nan 8.230 nan 0.000 0.445 339 A N 5.746 128.591 122.820 0.041 0.000 2.351 339 A HA 0.499 4.813 4.320 -0.010 0.000 0.257 339 A C 0.504 177.936 177.584 -0.253 0.000 1.087 339 A CA -0.510 51.357 52.037 -0.284 0.000 0.798 339 A CB 0.026 18.790 19.000 -0.392 0.000 1.033 339 A HN 0.885 nan 8.150 nan 0.000 0.488 340 I N 0.000 120.353 120.570 -0.362 0.000 2.984 340 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 340 I CA 0.000 61.017 61.300 -0.472 0.000 1.566 340 I CB 0.000 37.711 38.000 -0.482 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494