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_D 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 0.000 176.290 176.300 -0.017 0.000 2.045 218 D CA 0.000 54.001 54.000 0.001 0.000 0.868 218 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 219 I N 1.662 122.213 120.570 -0.033 0.000 2.634 219 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 219 I C 0.836 176.909 176.117 -0.072 0.000 1.124 219 I CA 0.153 61.404 61.300 -0.082 0.000 1.417 219 I CB 0.721 38.609 38.000 -0.185 0.000 1.396 219 I HN 0.541 nan 8.210 nan 0.000 0.571 220 S N 5.708 121.363 115.700 -0.074 0.000 2.624 220 S HA 0.395 4.865 4.470 -0.000 0.000 0.263 220 S C 1.041 175.597 174.600 -0.073 0.000 1.287 220 S CA -0.179 57.986 58.200 -0.058 0.000 0.990 220 S CB 1.584 64.757 63.200 -0.044 0.000 0.950 220 S HN 0.799 nan 8.310 nan 0.000 0.561 221 A N 0.989 123.775 122.820 -0.056 0.000 1.930 221 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 221 A C 2.170 179.710 177.584 -0.073 0.000 1.175 221 A CA 1.520 53.519 52.037 -0.063 0.000 0.627 221 A CB -0.835 18.140 19.000 -0.042 0.000 0.815 221 A HN 0.909 nan 8.150 nan 0.000 0.443 222 K N -0.539 119.831 120.400 -0.049 0.000 2.057 222 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 222 K C 1.177 177.749 176.600 -0.047 0.000 1.049 222 K CA 1.657 57.925 56.287 -0.031 0.000 0.931 222 K CB -0.145 32.350 32.500 -0.009 0.000 0.714 222 K HN 0.397 nan 8.250 nan 0.000 0.440 223 D N 0.656 121.015 120.400 -0.069 0.000 2.149 223 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 223 D C 1.837 178.055 176.300 -0.137 0.000 0.972 223 D CA 0.561 54.510 54.000 -0.085 0.000 0.835 223 D CB -0.055 40.688 40.800 -0.095 0.000 0.966 223 D HN 0.116 nan 8.370 nan 0.000 0.476 224 L N 1.378 122.493 121.223 -0.181 0.000 2.056 224 L HA -0.076 4.263 4.340 -0.000 0.000 0.207 224 L C 2.190 178.899 176.870 -0.267 0.000 1.078 224 L CA 1.501 56.203 54.840 -0.229 0.000 0.749 224 L CB -0.284 41.651 42.059 -0.206 0.000 0.901 224 L HN -0.157 nan 8.230 nan 0.000 0.433 225 R N -0.391 119.938 120.500 -0.284 0.000 2.094 225 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 225 R C 2.018 178.014 176.300 -0.508 0.000 1.137 225 R CA 1.703 57.499 56.100 -0.505 0.000 0.943 225 R CB -0.665 29.408 30.300 -0.377 0.000 0.850 225 R HN 0.472 nan 8.270 nan 0.000 0.433 226 N N 0.613 119.234 118.700 -0.133 0.000 2.166 226 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 226 N C 1.157 176.701 175.510 0.056 0.000 1.019 226 N CA 0.857 53.952 53.050 0.075 0.000 0.856 226 N CB -0.219 38.314 38.487 0.077 0.000 0.993 226 N HN 0.156 nan 8.380 nan 0.000 0.426 230 D N 0.183 120.714 120.400 0.219 0.000 2.310 230 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 230 D C 1.045 177.329 176.300 -0.026 0.000 0.965 230 D CA 1.509 55.546 54.000 0.062 0.000 0.879 230 D CB -0.134 40.656 40.800 -0.016 0.000 0.921 230 D HN 0.526 nan 8.370 nan 0.000 0.510 231 H N -1.095 118.076 119.070 0.168 0.000 2.539 231 H HA 0.305 4.861 4.556 -0.000 0.000 0.269 231 H C 0.213 175.627 175.328 0.144 0.000 0.980 231 H CA 0.042 56.191 56.048 0.168 0.000 1.152 231 H CB 0.474 30.401 29.762 0.274 0.000 1.407 231 H HN -0.011 nan 8.280 nan 0.000 0.564 232 L N 0.022 121.389 121.223 0.240 0.000 2.333 232 L HA 0.281 4.621 4.340 -0.000 0.000 0.269 232 L C -1.224 175.724 176.870 0.129 0.000 1.010 232 L CA -2.037 52.922 54.840 0.198 0.000 0.818 232 L CB 2.021 44.237 42.059 0.263 0.000 1.306 232 L HN -0.049 nan 8.230 nan 0.000 0.430 233 P HA -0.074 nan 4.420 nan 0.000 0.215 233 P C 0.724 177.929 177.300 -0.160 0.000 1.157 233 P CA 1.416 64.523 63.100 0.012 0.000 0.868 233 P CB 0.233 32.037 31.700 0.173 0.000 0.788 234 G N -3.602 105.143 108.800 -0.092 0.000 2.141 234 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.164 234 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.164 234 G C 0.567 175.282 174.900 -0.308 0.000 1.009 234 G CA -0.207 44.781 45.100 -0.187 0.000 0.677 234 G HN 0.214 nan 8.290 nan 0.000 0.508 235 F N 0.772 120.696 119.950 -0.043 0.000 2.456 235 F HA 0.339 4.866 4.527 -0.001 0.000 0.298 235 F C 2.177 177.909 175.800 -0.113 0.000 1.104 235 F CA 1.608 59.574 58.000 -0.058 0.000 1.435 235 F CB 0.428 39.424 39.000 -0.007 0.000 1.078 235 F HN 0.875 nan 8.300 nan 0.000 0.546 236 G N 1.225 110.010 108.800 -0.026 0.000 2.207 236 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 236 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 236 G C 0.257 175.215 174.900 0.096 0.000 1.053 236 G CA 0.055 45.063 45.100 -0.153 0.000 0.764 236 G HN 0.456 nan 8.290 nan 0.000 0.495 237 T N -3.002 111.676 114.554 0.207 0.000 2.729 237 T HA 0.691 5.041 4.350 -0.000 0.000 0.298 237 T C 1.991 176.829 174.700 0.229 0.000 1.013 237 T CA 0.572 62.802 62.100 0.217 0.000 0.957 237 T CB 1.098 70.132 68.868 0.276 0.000 1.130 237 T HN 1.437 nan 8.240 nan 0.000 0.526 238 A N -0.348 122.548 122.820 0.125 0.000 2.019 238 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 238 A C 1.942 179.505 177.584 -0.035 0.000 1.164 238 A CA 1.087 53.128 52.037 0.006 0.000 0.644 238 A CB -1.255 17.651 19.000 -0.157 0.000 0.805 238 A HN 0.755 nan 8.150 nan 0.000 0.449 239 F N -1.058 118.970 119.950 0.130 0.000 2.293 239 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 239 F C 2.180 178.080 175.800 0.166 0.000 1.086 239 F CA 1.525 59.597 58.000 0.120 0.000 1.375 239 F CB -0.634 38.437 39.000 0.119 0.000 1.045 239 F HN 0.501 nan 8.300 nan 0.000 0.516 240 H N -0.146 119.108 119.070 0.307 0.000 2.326 240 H HA -0.111 4.445 4.556 0.000 0.000 0.301 240 H C 2.195 177.677 175.328 0.256 0.000 1.081 240 H CA 1.715 57.941 56.048 0.297 0.000 1.334 240 H CB 0.028 29.931 29.762 0.236 0.000 1.385 240 H HN 0.003 nan 8.280 nan 0.000 0.504 241 Q N -0.037 119.911 119.800 0.247 0.000 2.170 241 Q HA -0.104 4.235 4.340 -0.000 0.000 0.203 241 Q C 2.400 178.427 176.000 0.044 0.000 0.976 241 Q CA 0.892 56.781 55.803 0.143 0.000 0.858 241 Q CB -0.404 28.435 28.738 0.169 0.000 0.907 241 Q HN 0.436 nan 8.270 nan 0.000 0.433 242 L N 0.242 121.484 121.223 0.032 0.000 2.201 242 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 242 L C 2.094 178.936 176.870 -0.046 0.000 1.105 242 L CA 1.035 55.865 54.840 -0.017 0.000 0.775 242 L CB -0.445 41.593 42.059 -0.035 0.000 0.913 242 L HN -0.084 nan 8.230 nan 0.000 0.440 243 V N -0.174 119.697 119.914 -0.070 0.000 2.287 243 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 243 V C 2.525 178.509 176.094 -0.184 0.000 1.053 243 V CA 2.287 64.464 62.300 -0.204 0.000 1.027 243 V CB -0.821 30.754 31.823 -0.412 0.000 0.646 243 V HN 0.587 nan 8.190 nan 0.000 0.447 244 Q N -0.527 119.206 119.800 -0.113 0.000 2.124 244 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 244 Q C 2.283 178.271 176.000 -0.019 0.000 0.977 244 Q CA 1.695 57.467 55.803 -0.052 0.000 0.850 244 Q CB -0.421 28.321 28.738 0.007 0.000 0.901 244 Q HN 0.555 nan 8.270 nan 0.000 0.429 245 V N 1.069 120.982 119.914 -0.002 0.000 2.307 245 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 245 V C 2.159 178.331 176.094 0.130 0.000 1.045 245 V CA 1.533 63.861 62.300 0.047 0.000 1.024 245 V CB -0.425 31.424 31.823 0.042 0.000 0.651 245 V HN 0.333 nan 8.190 nan 0.000 0.449 246 I N -0.553 120.073 120.570 0.094 0.000 2.226 246 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 246 I C 2.491 178.714 176.117 0.177 0.000 1.100 246 I CA 1.515 62.931 61.300 0.194 0.000 1.374 246 I CB -0.358 37.608 38.000 -0.057 0.000 1.057 246 I HN 0.370 nan 8.210 nan 0.000 0.413 247 C N 0.411 119.726 119.300 0.026 0.000 2.457 247 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 247 C C 2.800 177.790 174.990 0.000 0.000 1.309 247 C CA 0.777 59.786 59.018 -0.015 0.000 1.735 247 C CB -0.752 26.933 27.740 -0.092 0.000 1.992 247 C HN 0.463 nan 8.230 nan 0.000 0.493 248 K N 1.350 121.755 120.400 0.008 0.000 2.057 248 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 248 K C 1.690 178.284 176.600 -0.011 0.000 1.049 248 K CA 1.779 58.065 56.287 -0.001 0.000 0.931 248 K CB -0.563 31.939 32.500 0.002 0.000 0.714 248 K HN 0.441 nan 8.250 nan 0.000 0.440 249 L N -0.101 121.123 121.223 0.002 0.000 2.179 249 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 249 L C 2.508 179.306 176.870 -0.120 0.000 1.096 249 L CA 0.967 55.750 54.840 -0.095 0.000 0.779 249 L CB -0.699 41.239 42.059 -0.201 0.000 0.922 249 L HN 0.508 nan 8.230 nan 0.000 0.443 250 G N 0.380 109.171 108.800 -0.016 0.000 2.422 250 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 250 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 250 G C 1.628 176.514 174.900 -0.024 0.000 1.146 250 G CA 0.969 46.068 45.100 -0.001 0.000 0.769 250 G HN 0.204 nan 8.290 nan 0.000 0.547 251 K N 0.905 121.291 120.400 -0.025 0.000 2.057 251 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 251 K C 1.954 178.532 176.600 -0.036 0.000 1.049 251 K CA 1.763 58.033 56.287 -0.028 0.000 0.931 251 K CB -0.334 32.152 32.500 -0.025 0.000 0.714 251 K HN 0.149 nan 8.250 nan 0.000 0.440 252 D N -0.436 119.934 120.400 -0.051 0.000 2.178 252 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 252 D C 1.465 177.726 176.300 -0.065 0.000 0.974 252 D CA 1.589 55.554 54.000 -0.058 0.000 0.841 252 D CB -0.116 40.641 40.800 -0.071 0.000 0.953 252 D HN 0.415 nan 8.370 nan 0.000 0.478 253 S N -0.692 114.959 115.700 -0.082 0.000 2.575 253 S HA 0.041 4.511 4.470 -0.000 0.000 0.215 253 S C 0.381 174.953 174.600 -0.046 0.000 0.966 253 S CA -0.297 57.855 58.200 -0.079 0.000 0.911 253 S CB -0.440 62.686 63.200 -0.123 0.000 0.780 253 S HN 0.148 nan 8.310 nan 0.000 0.514 254 N N 1.334 120.013 118.700 -0.035 0.000 2.727 254 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 254 N C 0.171 175.677 175.510 -0.007 0.000 1.048 254 N CA 0.753 53.792 53.050 -0.019 0.000 0.714 254 N CB -1.311 37.166 38.487 -0.016 0.000 0.959 254 N HN 0.717 nan 8.380 nan 0.000 0.544 255 S N -1.932 113.766 115.700 -0.003 0.000 2.754 255 S HA 0.301 4.771 4.470 -0.000 0.000 0.247 255 S C 1.089 175.713 174.600 0.040 0.000 1.031 255 S CA -0.669 57.543 58.200 0.019 0.000 1.014 255 S CB 0.266 63.478 63.200 0.021 0.000 0.918 255 S HN 0.292 nan 8.310 nan 0.000 0.519 256 L N 1.279 122.517 121.223 0.025 0.000 2.127 256 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 256 L C 2.095 178.999 176.870 0.056 0.000 1.089 256 L CA 1.515 56.370 54.840 0.025 0.000 0.757 256 L CB -0.466 41.587 42.059 -0.010 0.000 0.899 256 L HN 0.382 nan 8.230 nan 0.000 0.434 257 D N 0.047 120.483 120.400 0.059 0.000 2.149 257 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 257 D C 2.300 178.664 176.300 0.106 0.000 0.972 257 D CA 1.204 55.263 54.000 0.097 0.000 0.835 257 D CB 0.107 40.947 40.800 0.067 0.000 0.966 257 D HN 0.359 nan 8.370 nan 0.000 0.476 258 I N 1.160 121.777 120.570 0.077 0.000 2.226 258 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 258 I C 2.482 178.654 176.117 0.092 0.000 1.100 258 I CA 0.851 62.193 61.300 0.071 0.000 1.374 258 I CB -0.125 37.910 38.000 0.059 0.000 1.057 258 I HN -0.071 nan 8.210 nan 0.000 0.413 259 I N -0.320 120.316 120.570 0.110 0.000 2.226 259 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 259 I C 2.669 178.882 176.117 0.161 0.000 1.100 259 I CA 1.446 62.822 61.300 0.126 0.000 1.374 259 I CB -0.658 37.410 38.000 0.114 0.000 1.057 259 I HN 0.345 nan 8.210 nan 0.000 0.413 260 H N 1.133 120.230 119.070 0.046 0.000 2.321 260 H HA -0.181 4.374 4.556 -0.000 0.000 0.300 260 H C 2.275 177.665 175.328 0.104 0.000 1.087 260 H CA 1.571 57.656 56.048 0.061 0.000 1.319 260 H CB 0.280 30.059 29.762 0.029 0.000 1.379 260 H HN 0.350 nan 8.280 nan 0.000 0.501 261 A N 0.755 123.576 122.820 0.000 0.000 1.930 261 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 261 A C 2.313 179.879 177.584 -0.030 0.000 1.175 261 A CA 1.540 53.535 52.037 -0.069 0.000 0.627 261 A CB -0.462 18.531 19.000 -0.012 0.000 0.815 261 A HN 0.638 nan 8.150 nan 0.000 0.443 262 E N -1.391 118.828 120.200 0.033 0.000 2.072 262 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 262 E C 1.748 178.372 176.600 0.040 0.000 0.982 262 E CA 0.993 57.414 56.400 0.036 0.000 0.803 262 E CB -0.205 29.533 29.700 0.064 0.000 0.755 262 E HN 0.595 nan 8.360 nan 0.000 0.453 263 F N 1.803 121.710 119.950 -0.073 0.000 2.102 263 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 263 F C 2.376 178.086 175.800 -0.149 0.000 1.105 263 F CA 1.497 59.438 58.000 -0.098 0.000 1.239 263 F CB -0.044 38.913 39.000 -0.072 0.000 0.991 263 F HN 0.007 nan 8.300 nan 0.000 0.474 264 Q N 0.284 120.018 119.800 -0.109 0.000 2.119 264 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 264 Q C 2.491 178.371 176.000 -0.200 0.000 0.972 264 Q CA 1.330 57.004 55.803 -0.215 0.000 0.847 264 Q CB -0.970 27.652 28.738 -0.194 0.000 0.903 264 Q HN 0.541 nan 8.270 nan 0.000 0.433 265 A N 0.472 123.206 122.820 -0.144 0.000 1.930 265 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 265 A C 2.447 179.950 177.584 -0.135 0.000 1.175 265 A CA 1.621 53.590 52.037 -0.113 0.000 0.627 265 A CB -0.381 18.576 19.000 -0.071 0.000 0.815 265 A HN 0.289 nan 8.150 nan 0.000 0.443 266 S N -0.114 115.482 115.700 -0.174 0.000 2.383 266 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 266 S C 1.792 176.247 174.600 -0.242 0.000 1.026 266 S CA 1.318 59.403 58.200 -0.190 0.000 0.981 266 S CB -0.413 62.669 63.200 -0.198 0.000 0.818 266 S HN 0.517 nan 8.310 nan 0.000 0.472 267 L N 1.024 122.035 121.223 -0.354 0.000 2.083 267 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 267 L C 2.708 179.465 176.870 -0.188 0.000 1.083 267 L CA 1.168 55.812 54.840 -0.327 0.000 0.752 267 L CB -0.605 41.184 42.059 -0.451 0.000 0.899 267 L HN 0.317 nan 8.230 nan 0.000 0.433 268 A N -0.235 122.491 122.820 -0.158 0.000 2.014 268 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 268 A C 2.088 179.622 177.584 -0.083 0.000 1.163 268 A CA 1.176 53.153 52.037 -0.100 0.000 0.652 268 A CB -0.314 18.635 19.000 -0.084 0.000 0.808 268 A HN 0.429 nan 8.150 nan 0.000 0.449 269 E N -1.539 118.605 120.200 -0.092 0.000 2.347 269 E HA 0.161 4.511 4.350 -0.000 0.000 0.196 269 E C 1.167 177.724 176.600 -0.072 0.000 1.008 269 E CA 0.450 56.806 56.400 -0.073 0.000 0.852 269 E CB -0.103 29.554 29.700 -0.072 0.000 0.783 269 E HN 0.751 nan 8.360 nan 0.000 0.505 270 G N 1.639 110.386 108.800 -0.088 0.000 2.154 270 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.186 270 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.186 270 G C -0.518 174.328 174.900 -0.089 0.000 1.000 270 G CA -0.199 44.854 45.100 -0.078 0.000 0.664 270 G HN 0.140 nan 8.290 nan 0.000 0.513 271 D N 1.620 121.950 120.400 -0.116 0.000 2.443 271 D HA 0.449 5.089 4.640 -0.000 0.000 0.239 271 D C 1.293 177.509 176.300 -0.140 0.000 1.136 271 D CA 0.852 54.778 54.000 -0.124 0.000 0.879 271 D CB 1.158 41.869 40.800 -0.149 0.000 1.195 271 D HN 0.586 nan 8.370 nan 0.000 0.443 272 S N 2.443 118.073 115.700 -0.116 0.000 2.572 272 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 272 S C -1.583 172.926 174.600 -0.152 0.000 1.341 272 S CA -1.003 57.126 58.200 -0.119 0.000 1.043 272 S CB 1.215 64.346 63.200 -0.114 0.000 0.887 272 S HN 0.266 nan 8.310 nan 0.000 0.516 273 P HA -0.170 nan 4.420 nan 0.000 0.217 273 P C 1.089 178.374 177.300 -0.025 0.000 1.148 273 P CA 1.342 64.393 63.100 -0.081 0.000 0.828 273 P CB 0.023 31.776 31.700 0.088 0.000 0.783 274 Q N -0.727 118.954 119.800 -0.200 0.000 2.079 274 Q HA -0.122 4.217 4.340 -0.000 0.000 0.200 274 Q C 2.541 178.465 176.000 -0.128 0.000 0.974 274 Q CA 1.600 57.125 55.803 -0.464 0.000 0.840 274 Q CB -1.578 26.485 28.738 -1.124 0.000 0.898 274 Q HN 0.292 nan 8.270 nan 0.000 0.430 275 C N 0.139 119.376 119.300 -0.104 0.000 2.440 275 C HA 0.060 4.520 4.460 -0.000 0.000 0.278 275 C C 2.714 177.700 174.990 -0.006 0.000 1.295 275 C CA 0.787 59.790 59.018 -0.024 0.000 1.738 275 C CB -1.143 26.565 27.740 -0.053 0.000 1.987 275 C HN 0.578 nan 8.230 nan 0.000 0.492 276 A N 0.644 123.437 122.820 -0.046 0.000 1.908 276 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 276 A C 2.213 179.871 177.584 0.124 0.000 1.181 276 A CA 1.998 54.011 52.037 -0.039 0.000 0.627 276 A CB -0.719 18.103 19.000 -0.296 0.000 0.818 276 A HN 0.690 nan 8.150 nan 0.000 0.445 277 L N -0.453 120.887 121.223 0.196 0.000 2.056 277 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 277 L C 2.365 179.267 176.870 0.054 0.000 1.078 277 L CA 0.631 55.570 54.840 0.166 0.000 0.749 277 L CB -0.485 41.710 42.059 0.226 0.000 0.901 277 L HN 0.302 nan 8.230 nan 0.000 0.433 278 I N -0.355 120.274 120.570 0.098 0.000 2.226 278 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 278 I C 2.659 178.766 176.117 -0.017 0.000 1.100 278 I CA 1.333 62.656 61.300 0.037 0.000 1.374 278 I CB -1.166 36.889 38.000 0.091 0.000 1.057 278 I HN 0.387 nan 8.210 nan 0.000 0.413 279 Q N 0.448 120.249 119.800 0.002 0.000 2.124 279 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 279 Q C 2.427 178.419 176.000 -0.014 0.000 0.977 279 Q CA 1.347 57.147 55.803 -0.004 0.000 0.850 279 Q CB -0.257 28.480 28.738 -0.002 0.000 0.901 279 Q HN 0.529 nan 8.270 nan 0.000 0.429 280 I N 0.820 121.370 120.570 -0.033 0.000 2.163 280 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 280 I C 2.511 178.511 176.117 -0.195 0.000 1.085 280 I CA 1.794 63.053 61.300 -0.068 0.000 1.347 280 I CB -0.624 37.322 38.000 -0.089 0.000 1.044 280 I HN 0.283 nan 8.210 nan 0.000 0.408 281 T N -1.374 112.959 114.554 -0.368 0.000 2.881 281 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 281 T C 1.782 176.467 174.700 -0.024 0.000 1.068 281 T CA 0.849 62.705 62.100 -0.406 0.000 1.131 281 T CB -0.137 68.525 68.868 -0.344 0.000 0.871 281 T HN 0.218 nan 8.240 nan 0.000 0.479 282 K N 0.394 120.789 120.400 -0.009 0.000 2.211 282 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 282 K C 2.419 179.058 176.600 0.066 0.000 1.052 282 K CA 0.403 56.712 56.287 0.038 0.000 0.973 282 K CB 0.049 32.559 32.500 0.017 0.000 0.766 282 K HN 0.292 nan 8.250 nan 0.000 0.466 283 R N 0.458 121.000 120.500 0.071 0.000 2.195 283 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 283 R C 0.493 176.862 176.300 0.115 0.000 0.990 283 R CA 0.161 56.306 56.100 0.076 0.000 1.048 283 R CB 0.121 30.453 30.300 0.053 0.000 0.997 283 R HN -0.111 nan 8.270 nan 0.000 0.502 284 V N 4.155 124.187 119.914 0.197 0.000 2.389 284 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 284 V C -1.518 174.710 176.094 0.223 0.000 1.049 284 V CA -1.171 61.273 62.300 0.241 0.000 0.932 284 V CB 1.531 33.579 31.823 0.375 0.000 1.011 284 V HN 0.001 nan 8.190 nan 0.000 0.475 285 P HA -0.209 nan 4.420 nan 0.000 0.216 285 P C 1.770 179.061 177.300 -0.016 0.000 1.154 285 P CA 1.320 64.444 63.100 0.041 0.000 0.865 285 P CB 0.259 31.965 31.700 0.010 0.000 0.789 286 I N -2.028 118.456 120.570 -0.144 0.000 2.423 286 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 286 I C 1.299 177.229 176.117 -0.313 0.000 1.151 286 I CA 1.377 62.503 61.300 -0.291 0.000 1.421 286 I CB -0.194 37.538 38.000 -0.448 0.000 1.079 286 I HN -0.174 nan 8.210 nan 0.000 0.431 287 F N 0.414 120.370 119.950 0.010 0.000 2.748 287 F HA -0.023 4.504 4.527 0.000 0.000 0.299 287 F C 2.322 178.135 175.800 0.021 0.000 1.154 287 F CA 0.514 58.523 58.000 0.015 0.000 1.446 287 F CB -0.535 38.476 39.000 0.017 0.000 1.112 287 F HN 0.131 nan 8.300 nan 0.000 0.584 288 Q N -0.053 119.827 119.800 0.134 0.000 2.187 288 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 288 Q C 1.098 177.131 176.000 0.054 0.000 0.957 288 Q CA 1.312 57.168 55.803 0.088 0.000 0.857 288 Q CB 0.050 28.823 28.738 0.059 0.000 0.929 288 Q HN 0.397 nan 8.270 nan 0.000 0.453 289 D N -0.001 120.411 120.400 0.021 0.000 2.431 289 D HA 0.115 4.755 4.640 -0.000 0.000 0.227 289 D C 0.273 176.570 176.300 -0.005 0.000 1.030 289 D CA 0.200 54.200 54.000 -0.000 0.000 0.897 289 D CB 0.149 40.934 40.800 -0.023 0.000 1.058 289 D HN 0.068 nan 8.370 nan 0.000 0.500 290 A N 1.245 124.054 122.820 -0.017 0.000 2.498 290 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 290 A C 0.419 178.014 177.584 0.018 0.000 1.068 290 A CA -0.006 52.018 52.037 -0.021 0.000 0.766 290 A CB 0.243 19.205 19.000 -0.062 0.000 1.003 290 A HN 0.164 nan 8.150 nan 0.000 0.497 291 A N 3.839 126.658 122.820 -0.002 0.000 2.354 291 A HA 0.599 4.919 4.320 -0.000 0.000 0.269 291 A C -2.366 175.221 177.584 0.005 0.000 1.109 291 A CA -1.518 50.516 52.037 -0.006 0.000 0.800 291 A CB -0.393 18.590 19.000 -0.029 0.000 1.045 291 A HN 0.626 nan 8.150 nan 0.000 0.489 292 P HA 0.123 nan 4.420 nan 0.000 0.261 292 P C -2.332 174.934 177.300 -0.056 0.000 1.203 292 P CA -0.452 62.652 63.100 0.006 0.000 0.767 292 P CB -0.148 31.565 31.700 0.021 0.000 0.785 293 P HA -0.063 nan 4.420 nan 0.000 0.265 293 P C -0.467 176.725 177.300 -0.179 0.000 1.187 293 P CA 0.374 63.414 63.100 -0.101 0.000 0.766 293 P CB 0.439 32.089 31.700 -0.083 0.000 0.820 294 V N 5.167 124.961 119.914 -0.200 0.000 2.385 294 V HA 0.220 4.340 4.120 -0.000 0.000 0.269 294 V C 0.767 176.604 176.094 -0.428 0.000 1.043 294 V CA -0.292 61.821 62.300 -0.310 0.000 0.906 294 V CB 0.290 31.936 31.823 -0.295 0.000 0.995 294 V HN 0.350 nan 8.190 nan 0.000 0.467 295 I N 5.352 125.672 120.570 -0.417 0.000 2.307 295 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 295 I C 0.073 176.077 176.117 -0.189 0.000 1.021 295 I CA -0.467 60.660 61.300 -0.288 0.000 1.224 295 I CB 0.540 38.391 38.000 -0.248 0.000 1.376 295 I HN 0.565 nan 8.210 nan 0.000 0.470 296 H N 7.302 126.406 119.070 0.055 0.000 2.742 296 H HA 0.462 5.018 4.556 -0.000 0.000 0.302 296 H C -0.269 175.118 175.328 0.099 0.000 1.069 296 H CA -0.219 55.872 56.048 0.072 0.000 1.446 296 H CB 1.001 30.788 29.762 0.041 0.000 1.462 296 H HN 0.468 nan 8.280 nan 0.000 0.499 297 I N -1.355 119.345 120.570 0.216 0.000 3.174 297 I HA 0.396 4.566 4.170 -0.000 0.000 0.313 297 I C 1.073 177.255 176.117 0.108 0.000 1.155 297 I CA -1.145 60.247 61.300 0.154 0.000 0.977 297 I CB 1.833 39.925 38.000 0.153 0.000 1.248 297 I HN 0.197 nan 8.210 nan 0.000 0.453 298 R N 0.787 121.330 120.500 0.071 0.000 2.057 298 R HA 0.153 4.493 4.340 -0.000 0.000 0.229 298 R C 0.185 176.506 176.300 0.036 0.000 1.136 298 R CA 1.628 57.757 56.100 0.048 0.000 0.952 298 R CB -0.126 30.194 30.300 0.033 0.000 0.848 298 R HN 0.927 nan 8.270 nan 0.000 0.430 299 S N -1.676 114.037 115.700 0.022 0.000 2.671 299 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 299 S C 0.272 174.858 174.600 -0.023 0.000 1.165 299 S CA -1.005 57.198 58.200 0.005 0.000 0.822 299 S CB 1.989 65.189 63.200 0.001 0.000 1.150 299 S HN 0.035 nan 8.310 nan 0.000 0.479 300 R N 0.110 120.589 120.500 -0.036 0.000 2.200 300 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 300 R C 2.099 178.343 176.300 -0.094 0.000 1.127 300 R CA 1.348 57.402 56.100 -0.077 0.000 0.989 300 R CB -0.878 29.389 30.300 -0.056 0.000 0.869 300 R HN 0.850 nan 8.270 nan 0.000 0.459 301 G N 0.930 109.695 108.800 -0.059 0.000 2.471 301 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 301 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 301 G C 0.673 175.538 174.900 -0.059 0.000 1.125 301 G CA 0.535 45.604 45.100 -0.052 0.000 0.775 301 G HN 0.228 nan 8.290 nan 0.000 0.548 302 D N 0.327 120.691 120.400 -0.061 0.000 2.317 302 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 302 D C 1.064 177.303 176.300 -0.102 0.000 0.966 302 D CA 0.099 54.072 54.000 -0.045 0.000 0.876 302 D CB 0.141 40.941 40.800 0.000 0.000 0.927 302 D HN 0.307 nan 8.370 nan 0.000 0.519 303 I N 2.280 122.706 120.570 -0.240 0.000 2.471 303 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 303 I C -2.024 173.965 176.117 -0.214 0.000 1.079 303 I CA -1.912 59.123 61.300 -0.441 0.000 1.398 303 I CB 0.565 38.112 38.000 -0.754 0.000 1.403 303 I HN -0.315 nan 8.210 nan 0.000 0.530 304 P HA -0.046 nan 4.420 nan 0.000 0.264 304 P C 0.473 177.745 177.300 -0.047 0.000 1.179 304 P CA -0.073 63.001 63.100 -0.042 0.000 0.763 304 P CB 0.427 32.138 31.700 0.018 0.000 0.806 305 R N 2.924 123.408 120.500 -0.027 0.000 2.091 305 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 305 R C 1.552 177.847 176.300 -0.008 0.000 1.136 305 R CA 1.883 57.970 56.100 -0.021 0.000 0.959 305 R CB -1.437 28.858 30.300 -0.009 0.000 0.856 305 R HN 0.407 nan 8.270 nan 0.000 0.437 306 A N 0.352 123.181 122.820 0.015 0.000 2.239 306 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 306 A C 1.726 179.333 177.584 0.039 0.000 1.171 306 A CA 0.639 52.695 52.037 0.031 0.000 0.768 306 A CB -0.277 18.766 19.000 0.072 0.000 0.790 306 A HN 0.559 nan 8.150 nan 0.000 0.478 307 C N -2.342 116.972 119.300 0.025 0.000 3.019 307 C HA 0.137 4.597 4.460 -0.000 0.000 0.295 307 C C 2.396 177.384 174.990 -0.005 0.000 1.256 307 C CA 0.373 59.412 59.018 0.035 0.000 1.706 307 C CB -0.348 27.430 27.740 0.063 0.000 2.153 307 C HN 0.704 nan 8.230 nan 0.000 0.618 308 Q N 1.863 121.640 119.800 -0.038 0.000 2.152 308 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 308 Q C 2.018 178.008 176.000 -0.016 0.000 0.985 308 Q CA 1.784 57.558 55.803 -0.049 0.000 0.863 308 Q CB -0.078 28.631 28.738 -0.049 0.000 0.904 308 Q HN 0.594 nan 8.270 nan 0.000 0.422 309 K N -1.305 119.092 120.400 -0.005 0.000 2.167 309 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 309 K C 1.702 178.311 176.600 0.015 0.000 1.052 309 K CA 1.004 57.293 56.287 0.003 0.000 0.956 309 K CB -0.029 32.469 32.500 -0.002 0.000 0.735 309 K HN -0.047 nan 8.250 nan 0.000 0.451 310 S N 0.911 116.624 115.700 0.023 0.000 2.754 310 S HA 0.157 4.627 4.470 -0.000 0.000 0.223 310 S C 0.124 174.765 174.600 0.068 0.000 0.951 310 S CA -0.215 58.001 58.200 0.026 0.000 0.954 310 S CB -0.244 62.965 63.200 0.015 0.000 0.780 310 S HN 0.087 nan 8.310 nan 0.000 0.509 311 L N 2.540 123.812 121.223 0.081 0.000 2.292 311 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 311 L C 0.516 177.472 176.870 0.143 0.000 1.065 311 L CA -0.538 54.382 54.840 0.132 0.000 0.806 311 L CB 0.791 42.907 42.059 0.095 0.000 1.175 311 L HN 0.075 nan 8.230 nan 0.000 0.431 312 R N 2.377 123.012 120.500 0.224 0.000 2.836 312 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 312 R C -2.680 173.731 176.300 0.186 0.000 1.010 312 R CA -2.241 54.003 56.100 0.240 0.000 0.930 312 R CB 1.592 32.127 30.300 0.391 0.000 1.218 312 R HN 0.223 nan 8.270 nan 0.000 0.473 313 P HA 0.065 nan 4.420 nan 0.000 0.267 313 P C -0.295 176.954 177.300 -0.086 0.000 1.205 313 P CA -0.259 62.860 63.100 0.031 0.000 0.765 313 P CB 0.433 32.153 31.700 0.033 0.000 0.828 314 V N 6.303 126.109 119.914 -0.180 0.000 2.479 314 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 314 V C -1.255 174.637 176.094 -0.337 0.000 1.031 314 V CA -0.966 61.098 62.300 -0.394 0.000 1.038 314 V CB -0.254 31.396 31.823 -0.287 0.000 0.981 314 V HN 0.631 nan 8.190 nan 0.000 0.478 315 P HA 0.342 nan 4.420 nan 0.000 0.274 315 P C -2.767 174.400 177.300 -0.221 0.000 1.246 315 P CA -1.811 61.133 63.100 -0.261 0.000 0.795 315 P CB -0.126 31.438 31.700 -0.227 0.000 1.006 316 P HA 0.007 nan 4.420 nan 0.000 0.267 316 P C 0.077 177.318 177.300 -0.099 0.000 1.205 316 P CA 0.475 63.518 63.100 -0.095 0.000 0.765 316 P CB 0.057 31.724 31.700 -0.055 0.000 0.828 317 S N 2.678 118.321 115.700 -0.095 0.000 3.310 317 S HA -0.101 4.369 4.470 -0.000 0.000 0.381 317 S C -1.891 172.651 174.600 -0.097 0.000 0.908 317 S CA -0.575 57.577 58.200 -0.080 0.000 1.333 317 S CB -1.063 62.110 63.200 -0.044 0.000 0.931 317 S HN 0.344 nan 8.310 nan 0.000 0.570 318 P HA 0.356 nan 4.420 nan 0.000 0.271 318 P C -0.532 176.741 177.300 -0.044 0.000 1.218 318 P CA -0.101 62.865 63.100 -0.223 0.000 0.780 318 P CB 0.599 32.043 31.700 -0.426 0.000 0.901 319 K N 2.371 122.823 120.400 0.087 0.000 2.378 319 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 319 K C 1.334 178.078 176.600 0.240 0.000 0.931 319 K CA -0.946 55.428 56.287 0.145 0.000 0.794 319 K CB 2.143 34.718 32.500 0.125 0.000 1.181 319 K HN 0.334 nan 8.250 nan 0.000 0.425 320 I N 1.097 121.784 120.570 0.195 0.000 2.202 320 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 320 I C 1.768 177.960 176.117 0.126 0.000 1.091 320 I CA 1.492 62.905 61.300 0.187 0.000 1.368 320 I CB -0.079 38.063 38.000 0.237 0.000 1.058 320 I HN 0.670 nan 8.210 nan 0.000 0.410 321 D N 1.372 121.857 120.400 0.140 0.000 2.351 321 D HA -0.208 4.432 4.640 -0.000 0.000 0.216 321 D C 1.642 177.980 176.300 0.063 0.000 0.968 321 D CA 0.939 54.992 54.000 0.087 0.000 0.899 321 D CB -0.369 40.498 40.800 0.112 0.000 0.907 321 D HN 0.362 nan 8.370 nan 0.000 0.514 322 R N -0.447 120.118 120.500 0.108 0.000 2.466 322 R HA 0.323 4.662 4.340 -0.000 0.000 0.279 322 R C 0.828 177.111 176.300 -0.028 0.000 0.976 322 R CA 0.376 56.537 56.100 0.102 0.000 1.081 322 R CB 0.514 30.938 30.300 0.207 0.000 1.215 322 R HN 0.264 nan 8.270 nan 0.000 0.546 323 G N 0.667 109.401 108.800 -0.110 0.000 2.140 323 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.211 323 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.211 323 G C -0.787 173.765 174.900 -0.580 0.000 1.013 323 G CA -0.536 44.356 45.100 -0.347 0.000 0.705 323 G HN 0.283 nan 8.290 nan 0.000 0.508 324 W N -0.580 120.694 121.300 -0.043 0.000 2.538 324 W HA 0.611 5.271 4.660 0.000 0.000 0.322 324 W C 0.959 177.444 176.519 -0.056 0.000 1.028 324 W CA -0.956 56.362 57.345 -0.045 0.000 1.228 324 W CB 1.598 31.041 29.460 -0.027 0.000 1.356 324 W HN -0.029 nan 8.180 nan 0.000 0.452 325 V N 2.097 122.083 119.914 0.120 0.000 2.331 325 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 325 V C 0.884 176.991 176.094 0.022 0.000 1.034 325 V CA 1.247 63.564 62.300 0.029 0.000 1.027 325 V CB -0.585 31.223 31.823 -0.025 0.000 0.667 325 V HN 0.777 nan 8.190 nan 0.000 0.457 326 C N -2.628 116.672 119.300 -0.001 0.000 3.314 326 C HA 0.799 5.259 4.460 -0.000 0.000 0.344 326 C C -0.920 173.972 174.990 -0.163 0.000 1.461 326 C CA -0.935 57.999 59.018 -0.140 0.000 1.249 326 C CB 1.307 28.855 27.740 -0.320 0.000 1.632 326 C HN -0.010 nan 8.230 nan 0.000 0.452 327 V N 1.239 120.990 119.914 -0.270 0.000 2.487 327 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 327 V C -0.875 175.028 176.094 -0.319 0.000 1.028 327 V CA -0.005 62.174 62.300 -0.203 0.000 0.860 327 V CB 1.304 33.043 31.823 -0.140 0.000 0.991 327 V HN 0.738 nan 8.190 nan 0.000 0.427 328 F N 3.124 123.062 119.950 -0.019 0.000 2.411 328 F HA 0.495 5.022 4.527 -0.000 0.000 0.350 328 F C 0.515 176.303 175.800 -0.020 0.000 1.114 328 F CA -0.052 57.935 58.000 -0.022 0.000 1.135 328 F CB 1.212 40.217 39.000 0.008 0.000 1.120 328 F HN 0.419 nan 8.300 nan 0.000 0.495 329 Q N 4.237 124.121 119.800 0.141 0.000 2.381 329 Q HA 0.418 4.758 4.340 -0.000 0.000 0.263 329 Q C -1.293 174.805 176.000 0.163 0.000 1.030 329 Q CA -0.962 54.917 55.803 0.127 0.000 0.772 329 Q CB 1.006 29.812 28.738 0.114 0.000 1.232 329 Q HN 0.591 nan 8.270 nan 0.000 0.476 330 L N 2.862 124.159 121.223 0.124 0.000 2.439 330 L HA 0.029 4.369 4.340 -0.000 0.000 0.269 330 L C 1.367 178.289 176.870 0.086 0.000 1.179 330 L CA 0.737 55.634 54.840 0.095 0.000 0.828 330 L CB 0.651 42.747 42.059 0.063 0.000 1.106 330 L HN 0.718 nan 8.230 nan 0.000 0.467 331 Q N 0.325 120.167 119.800 0.070 0.000 2.500 331 Q HA -0.183 4.157 4.340 -0.000 0.000 0.213 331 Q C 1.101 177.121 176.000 0.033 0.000 0.974 331 Q CA 0.726 56.557 55.803 0.047 0.000 0.918 331 Q CB 0.125 28.882 28.738 0.032 0.000 0.980 331 Q HN 0.760 nan 8.270 nan 0.000 0.505 332 D N -1.375 119.045 120.400 0.035 0.000 2.144 332 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 332 D C 1.212 177.527 176.300 0.026 0.000 0.978 332 D CA 1.779 55.794 54.000 0.026 0.000 0.833 332 D CB 0.066 40.880 40.800 0.024 0.000 0.961 332 D HN 0.379 nan 8.370 nan 0.000 0.470 333 G N -0.699 108.122 108.800 0.035 0.000 2.480 333 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 333 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 333 G C 0.093 175.013 174.900 0.033 0.000 1.004 333 G CA -0.127 44.992 45.100 0.032 0.000 0.696 333 G HN 0.309 nan 8.290 nan 0.000 0.478 334 K N 2.475 122.895 120.400 0.035 0.000 2.368 334 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 334 K C 0.386 177.014 176.600 0.046 0.000 1.035 334 K CA 0.687 56.994 56.287 0.033 0.000 0.973 334 K CB 0.772 33.291 32.500 0.031 0.000 0.957 334 K HN 0.391 nan 8.250 nan 0.000 0.474 335 T N 0.879 115.452 114.554 0.032 0.000 2.837 335 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 335 T C -0.120 174.606 174.700 0.044 0.000 0.984 335 T CA -0.922 61.198 62.100 0.034 0.000 1.049 335 T CB 0.627 69.490 68.868 -0.007 0.000 0.947 335 T HN 0.309 nan 8.240 nan 0.000 0.472 336 L N 2.640 123.919 121.223 0.094 0.000 2.376 336 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 336 L C 0.740 177.715 176.870 0.175 0.000 0.987 336 L CA -0.935 53.984 54.840 0.132 0.000 0.828 336 L CB 1.981 44.137 42.059 0.161 0.000 1.249 336 L HN 0.997 nan 8.230 nan 0.000 0.409 337 G N 2.691 111.578 108.800 0.145 0.000 2.372 337 G HA2 0.477 4.437 3.960 -0.000 0.000 0.283 337 G HA3 0.477 4.437 3.960 -0.000 0.000 0.283 337 G C -1.021 174.121 174.900 0.402 0.000 1.177 337 G CA -0.421 44.806 45.100 0.211 0.000 0.842 337 G HN 0.410 nan 8.290 nan 0.000 0.503 338 L N 3.209 124.653 121.223 0.368 0.000 2.259 338 L HA 0.657 4.996 4.340 -0.000 0.000 0.288 338 L C 0.816 177.811 176.870 0.209 0.000 1.051 338 L CA -0.434 54.582 54.840 0.293 0.000 0.824 338 L CB 0.388 42.611 42.059 0.274 0.000 1.206 338 L HN 0.643 nan 8.230 nan 0.000 0.429 339 A N 5.435 128.273 122.820 0.031 0.000 2.366 339 A HA 0.453 4.773 4.320 -0.000 0.000 0.249 339 A C 0.551 177.966 177.584 -0.281 0.000 1.084 339 A CA -0.381 51.449 52.037 -0.345 0.000 0.794 339 A CB -0.030 18.687 19.000 -0.471 0.000 1.034 339 A HN 0.870 nan 8.150 nan 0.000 0.491 340 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 61.006 61.300 -0.490 0.000 1.566 340 I CB 0.000 37.725 38.000 -0.458 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494