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 3ibc_1_B DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.613 176.600 0.021 0.000 0.988 212 K CA 0.000 56.297 56.287 0.018 0.000 0.838 212 K CB 0.000 32.510 32.500 0.016 0.000 1.064 213 I N 3.587 124.173 120.570 0.026 0.000 2.474 213 I HA 0.387 4.558 4.170 0.003 0.000 0.294 213 I C -2.059 174.084 176.117 0.043 0.000 1.005 213 I CA -2.717 58.603 61.300 0.034 0.000 1.113 213 I CB 0.931 38.951 38.000 0.034 0.000 1.289 213 I HN 0.480 nan 8.210 nan 0.000 0.436 214 P HA 0.052 nan 4.420 nan 0.000 0.266 214 P C 1.227 178.576 177.300 0.082 0.000 1.215 214 P CA -0.210 62.923 63.100 0.056 0.000 0.763 214 P CB 0.545 32.278 31.700 0.055 0.000 0.806 215 V N 0.792 120.751 119.914 0.076 0.000 2.828 215 V HA -0.170 3.951 4.120 0.003 0.000 0.260 215 V C 1.286 177.475 176.094 0.158 0.000 1.101 215 V CA 1.538 63.901 62.300 0.106 0.000 1.123 215 V CB -0.763 31.105 31.823 0.074 0.000 0.704 215 V HN 0.381 nan 8.190 nan 0.000 0.493 216 E N 0.964 121.228 120.200 0.107 0.000 2.447 216 E HA 0.378 4.730 4.350 0.003 0.000 0.195 216 E C 1.303 178.040 176.600 0.229 0.000 1.028 216 E CA 0.676 57.116 56.400 0.066 0.000 0.876 216 E CB 0.273 29.964 29.700 -0.014 0.000 0.885 216 E HN 0.782 nan 8.360 nan 0.000 0.500 217 A N 1.417 124.377 122.820 0.233 0.000 2.366 217 A HA 0.060 4.381 4.320 0.003 0.000 0.250 217 A C 0.335 178.090 177.584 0.286 0.000 1.099 217 A CA 0.064 52.234 52.037 0.221 0.000 0.794 217 A CB 0.097 19.171 19.000 0.122 0.000 1.056 217 A HN 0.229 nan 8.150 nan 0.000 0.499 218 D N -1.894 118.600 120.400 0.157 0.000 2.837 218 D HA -0.161 4.481 4.640 0.003 0.000 0.230 218 D C -0.822 175.454 176.300 -0.041 0.000 1.152 218 D CA 1.442 55.465 54.000 0.038 0.000 0.736 218 D CB -1.355 39.420 40.800 -0.042 0.000 1.084 218 D HN 0.357 nan 8.370 nan 0.000 0.429 219 F N -0.069 119.883 119.950 0.003 0.000 2.492 219 F HA 0.662 5.191 4.527 0.002 0.000 0.327 219 F C 0.485 176.251 175.800 -0.057 0.000 1.079 219 F CA -0.845 57.124 58.000 -0.052 0.000 0.967 219 F CB 1.807 40.845 39.000 0.063 0.000 1.169 219 F HN -0.107 nan 8.300 nan 0.000 0.472 220 L N 3.181 124.374 121.223 -0.050 0.000 2.470 220 L HA 0.587 4.929 4.340 0.003 0.000 0.268 220 L C -1.975 174.734 176.870 -0.269 0.000 0.964 220 L CA -0.340 54.483 54.840 -0.029 0.000 0.839 220 L CB 1.371 43.414 42.059 -0.026 0.000 1.276 220 L HN 0.481 nan 8.230 nan 0.000 0.403 221 F N 3.904 123.883 119.950 0.048 0.000 2.493 221 F HA 0.693 5.221 4.527 0.002 0.000 0.329 221 F C 0.357 176.107 175.800 -0.084 0.000 1.126 221 F CA -0.574 57.370 58.000 -0.094 0.000 0.937 221 F CB 2.195 41.094 39.000 -0.169 0.000 1.146 221 F HN 0.492 nan 8.300 nan 0.000 0.442 222 A N 4.311 127.146 122.820 0.025 0.000 2.511 222 A HA 0.578 4.900 4.320 0.003 0.000 0.340 222 A C -1.439 176.127 177.584 -0.030 0.000 1.396 222 A CA -0.430 51.682 52.037 0.125 0.000 0.887 222 A CB -0.410 18.760 19.000 0.284 0.000 1.145 222 A HN 0.699 nan 8.150 nan 0.000 0.497 223 Y N 1.305 121.577 120.300 -0.046 0.000 2.309 223 Y HA 0.195 4.747 4.550 0.002 0.000 0.327 223 Y C 1.891 177.380 175.900 -0.684 0.000 1.172 223 Y CA 0.650 58.611 58.100 -0.231 0.000 1.280 223 Y CB 1.417 39.804 38.460 -0.122 0.000 1.234 223 Y HN 0.784 nan 8.280 nan 0.000 0.512 224 S N -0.343 114.926 115.700 -0.718 0.000 2.447 224 S HA -0.047 4.425 4.470 0.003 0.000 0.233 224 S C 0.708 175.082 174.600 -0.377 0.000 1.006 224 S CA 0.971 58.531 58.200 -1.068 0.000 0.957 224 S CB -0.078 62.840 63.200 -0.470 0.000 0.773 224 S HN 0.694 nan 8.310 nan 0.000 0.507 225 T N 0.631 115.078 114.554 -0.178 0.000 2.816 225 T HA 0.538 4.889 4.350 0.003 0.000 0.299 225 T C -0.654 173.989 174.700 -0.095 0.000 1.230 225 T CA -0.366 61.687 62.100 -0.078 0.000 1.007 225 T CB 1.452 70.312 68.868 -0.013 0.000 1.289 225 T HN 0.452 nan 8.240 nan 0.000 0.508 226 V N 1.145 120.986 119.914 -0.122 0.000 3.003 226 V HA 0.614 4.736 4.120 0.003 0.000 0.305 226 V C -2.513 173.513 176.094 -0.112 0.000 1.078 226 V CA -1.890 60.316 62.300 -0.158 0.000 1.083 226 V CB -0.333 31.348 31.823 -0.237 0.000 1.039 226 V HN 0.742 nan 8.190 nan 0.000 0.481 227 P HA 0.282 nan 4.420 nan 0.000 0.262 227 P C 0.927 178.240 177.300 0.022 0.000 1.182 227 P CA 1.801 64.827 63.100 -0.124 0.000 0.761 227 P CB 0.545 32.152 31.700 -0.154 0.000 0.795 228 G N 0.691 109.472 108.800 -0.032 0.000 2.176 228 G HA2 -0.261 3.701 3.960 0.003 0.000 0.253 228 G HA3 -0.261 3.701 3.960 0.003 0.000 0.253 228 G C -0.152 174.655 174.900 -0.156 0.000 0.979 228 G CA -0.236 44.819 45.100 -0.075 0.000 0.641 228 G HN 0.425 nan 8.290 nan 0.000 0.530 229 Y N -1.152 119.022 120.300 -0.211 0.000 2.654 229 Y HA 0.769 5.320 4.550 0.003 0.000 0.327 229 Y C 0.429 176.185 175.900 -0.241 0.000 1.122 229 Y CA -1.575 56.388 58.100 -0.228 0.000 1.227 229 Y CB 0.674 39.079 38.460 -0.090 0.000 1.370 229 Y HN 0.064 nan 8.280 nan 0.000 0.528 230 Y N -0.441 119.867 120.300 0.013 0.000 2.376 230 Y HA 0.444 4.996 4.550 0.003 0.000 0.325 230 Y C 0.064 175.770 175.900 -0.323 0.000 1.199 230 Y CA -1.175 56.770 58.100 -0.259 0.000 1.206 230 Y CB 1.494 39.633 38.460 -0.536 0.000 1.229 230 Y HN 0.287 nan 8.280 nan 0.000 0.480 231 S N 1.855 117.398 115.700 -0.261 0.000 2.449 231 S HA 0.312 4.783 4.470 0.003 0.000 0.310 231 S C -1.528 172.687 174.600 -0.642 0.000 1.096 231 S CA -0.749 57.270 58.200 -0.302 0.000 1.095 231 S CB 0.182 63.291 63.200 -0.152 0.000 1.007 231 S HN 0.467 nan 8.310 nan 0.000 0.474 232 W N 3.321 124.265 121.300 -0.594 0.000 2.332 232 W HA 0.514 5.176 4.660 0.003 0.000 0.306 232 W C 0.665 176.623 176.519 -0.934 0.000 1.149 232 W CA -0.686 56.084 57.345 -0.958 0.000 1.271 232 W CB 0.380 28.716 29.460 -1.873 0.000 1.243 232 W HN 0.425 nan 8.180 nan 0.000 0.459 233 R N 2.317 122.615 120.500 -0.338 0.000 2.514 233 R HA 0.515 4.857 4.340 0.003 0.000 0.301 233 R C -0.403 175.891 176.300 -0.010 0.000 0.962 233 R CA -0.569 55.435 56.100 -0.161 0.000 0.882 233 R CB 1.575 31.814 30.300 -0.102 0.000 1.143 233 R HN 0.364 nan 8.270 nan 0.000 0.452 234 S N 5.668 121.430 115.700 0.103 0.000 2.434 234 S HA 0.270 4.742 4.470 0.003 0.000 0.318 234 S C -1.439 173.238 174.600 0.128 0.000 1.062 234 S CA -1.785 56.528 58.200 0.188 0.000 1.116 234 S CB 1.177 64.567 63.200 0.316 0.000 0.977 234 S HN 0.643 nan 8.310 nan 0.000 0.480 235 P HA -0.098 nan 4.420 nan 0.000 0.223 235 P C 1.173 178.519 177.300 0.076 0.000 1.140 235 P CA 1.333 64.474 63.100 0.068 0.000 0.783 235 P CB -0.125 31.608 31.700 0.056 0.000 0.759 236 G N -0.329 108.531 108.800 0.100 0.000 2.641 236 G HA2 -0.021 3.940 3.960 0.003 0.000 0.207 236 G HA3 -0.021 3.940 3.960 0.003 0.000 0.207 236 G C 1.698 176.661 174.900 0.104 0.000 1.137 236 G CA -0.050 45.107 45.100 0.094 0.000 0.824 236 G HN 0.209 nan 8.290 nan 0.000 0.547 237 R N -0.324 120.260 120.500 0.141 0.000 2.335 237 R HA 0.399 4.741 4.340 0.003 0.000 0.210 237 R C 1.027 177.416 176.300 0.148 0.000 0.892 237 R CA 0.478 56.670 56.100 0.153 0.000 1.048 237 R CB 0.719 31.146 30.300 0.212 0.000 1.067 237 R HN 0.459 nan 8.270 nan 0.000 0.524 238 G N 0.924 109.806 108.800 0.138 0.000 2.655 238 G HA2 -0.252 3.709 3.960 0.003 0.000 0.680 238 G HA3 -0.252 3.709 3.960 0.003 0.000 0.680 238 G C -0.333 174.645 174.900 0.130 0.000 1.302 238 G CA -0.475 44.690 45.100 0.108 0.000 0.872 238 G HN 0.238 nan 8.290 nan 0.000 0.540 239 S N -0.446 115.301 115.700 0.080 0.000 2.576 239 S HA 0.301 4.773 4.470 0.003 0.000 0.272 239 S C 1.163 175.838 174.600 0.125 0.000 1.352 239 S CA 0.787 59.014 58.200 0.045 0.000 1.021 239 S CB 0.739 63.962 63.200 0.039 0.000 0.887 239 S HN 0.828 nan 8.310 nan 0.000 0.542 240 W N 0.705 121.887 121.300 -0.197 0.000 2.379 240 W HA 0.032 4.693 4.660 0.003 0.000 0.307 240 W C 2.085 178.487 176.519 -0.195 0.000 1.200 240 W CA -0.374 56.605 57.345 -0.611 0.000 1.297 240 W CB -1.637 27.254 29.460 -0.948 0.000 1.140 240 W HN 0.855 nan 8.180 nan 0.000 0.507 241 F N 1.177 121.180 119.950 0.089 0.000 2.069 241 F HA -0.240 4.289 4.527 0.003 0.000 0.298 241 F C 2.183 178.036 175.800 0.088 0.000 1.113 241 F CA 1.956 60.016 58.000 0.100 0.000 1.214 241 F CB -0.949 38.104 39.000 0.088 0.000 0.978 241 F HN -0.303 nan 8.300 nan 0.000 0.474 242 V N 0.637 120.552 119.914 0.001 0.000 2.343 242 V HA -0.333 3.789 4.120 0.003 0.000 0.247 242 V C 2.397 178.454 176.094 -0.061 0.000 1.051 242 V CA 2.206 64.435 62.300 -0.119 0.000 1.036 242 V CB -0.998 30.825 31.823 0.000 0.000 0.654 242 V HN 0.404 nan 8.190 nan 0.000 0.451 243 Q N -0.003 119.825 119.800 0.046 0.000 2.014 243 Q HA -0.272 4.070 4.340 0.003 0.000 0.207 243 Q C 2.479 178.519 176.000 0.066 0.000 0.993 243 Q CA 2.160 58.020 55.803 0.096 0.000 0.850 243 Q CB -0.520 28.359 28.738 0.235 0.000 0.916 243 Q HN 0.668 nan 8.270 nan 0.000 0.417 244 A N 0.834 123.717 122.820 0.105 0.000 1.883 244 A HA -0.205 4.117 4.320 0.003 0.000 0.217 244 A C 2.061 179.628 177.584 -0.028 0.000 1.186 244 A CA 1.504 53.591 52.037 0.083 0.000 0.624 244 A CB -0.757 18.349 19.000 0.176 0.000 0.822 244 A HN 0.375 nan 8.150 nan 0.000 0.444 245 L N -0.302 120.819 121.223 -0.170 0.000 2.083 245 L HA -0.160 4.182 4.340 0.003 0.000 0.209 245 L C 2.416 179.212 176.870 -0.124 0.000 1.083 245 L CA 2.103 56.801 54.840 -0.237 0.000 0.752 245 L CB -0.954 40.782 42.059 -0.538 0.000 0.899 245 L HN 0.468 nan 8.230 nan 0.000 0.433 246 C N -0.666 118.575 119.300 -0.098 0.000 2.476 246 C HA -0.096 4.366 4.460 0.003 0.000 0.278 246 C C 3.078 178.049 174.990 -0.032 0.000 1.274 246 C CA 0.992 59.975 59.018 -0.059 0.000 1.713 246 C CB -1.093 26.622 27.740 -0.043 0.000 2.039 246 C HN 0.787 nan 8.230 nan 0.000 0.484 247 S N 1.561 117.249 115.700 -0.019 0.000 2.368 247 S HA -0.114 4.357 4.470 0.003 0.000 0.225 247 S C 1.621 176.222 174.600 0.001 0.000 1.030 247 S CA 1.455 59.647 58.200 -0.013 0.000 0.999 247 S CB -0.559 62.632 63.200 -0.014 0.000 0.844 247 S HN 0.465 nan 8.310 nan 0.000 0.459 248 I N 1.713 122.297 120.570 0.022 0.000 2.394 248 I HA -0.010 4.162 4.170 0.003 0.000 0.251 248 I C 2.374 178.540 176.117 0.081 0.000 1.136 248 I CA 0.838 62.184 61.300 0.075 0.000 1.425 248 I CB -1.278 36.767 38.000 0.074 0.000 1.079 248 I HN 0.322 nan 8.210 nan 0.000 0.425 249 L N 0.739 121.982 121.223 0.034 0.000 2.049 249 L HA -0.130 4.211 4.340 0.003 0.000 0.203 249 L C 1.849 178.727 176.870 0.012 0.000 1.074 249 L CA 0.900 55.762 54.840 0.036 0.000 0.749 249 L CB -0.424 41.631 42.059 -0.007 0.000 0.907 249 L HN 0.317 nan 8.230 nan 0.000 0.439 250 E N 0.471 120.661 120.200 -0.018 0.000 2.441 250 E HA -0.174 4.178 4.350 0.003 0.000 0.210 250 E C 0.773 177.337 176.600 -0.060 0.000 1.306 250 E CA 0.327 56.707 56.400 -0.035 0.000 1.307 250 E CB -0.063 29.616 29.700 -0.036 0.000 1.297 250 E HN 0.598 nan 8.360 nan 0.000 0.440 251 E N -0.302 119.851 120.200 -0.079 0.000 2.552 251 E HA -0.016 4.335 4.350 0.003 0.000 0.189 251 E C 0.564 176.915 176.600 -0.416 0.000 0.970 251 E CA -0.113 56.151 56.400 -0.225 0.000 1.571 251 E CB 0.516 30.083 29.700 -0.222 0.000 2.223 251 E HN 0.338 nan 8.360 nan 0.000 1.018 252 H N -1.530 117.563 119.070 0.037 0.000 3.854 252 H HA 0.221 4.779 4.556 0.003 0.000 0.264 252 H C 1.466 176.848 175.328 0.089 0.000 1.170 252 H CA 0.617 56.698 56.048 0.056 0.000 1.167 252 H CB 0.964 30.756 29.762 0.050 0.000 1.558 252 H HN 0.209 nan 8.280 nan 0.000 0.751 253 G N 1.884 110.797 108.800 0.189 0.000 2.517 253 G HA2 -0.259 3.702 3.960 0.003 0.000 0.222 253 G HA3 -0.259 3.702 3.960 0.003 0.000 0.222 253 G C 1.637 176.703 174.900 0.277 0.000 1.109 253 G CA 0.707 45.941 45.100 0.223 0.000 0.746 253 G HN 0.132 nan 8.290 nan 0.000 0.576 254 K N 0.500 121.020 120.400 0.200 0.000 2.393 254 K HA 0.076 4.398 4.320 0.003 0.000 0.193 254 K C 0.885 177.597 176.600 0.187 0.000 1.026 254 K CA 1.166 57.567 56.287 0.191 0.000 1.064 254 K CB 0.456 33.025 32.500 0.115 0.000 0.833 254 K HN 0.645 nan 8.250 nan 0.000 0.521 255 D N -1.147 119.378 120.400 0.209 0.000 2.520 255 D HA 0.120 4.762 4.640 0.003 0.000 0.223 255 D C 0.164 176.621 176.300 0.262 0.000 1.186 255 D CA -0.235 53.882 54.000 0.195 0.000 0.821 255 D CB 0.340 41.231 40.800 0.152 0.000 1.072 255 D HN -0.117 nan 8.370 nan 0.000 0.518 256 L N 0.945 122.323 121.223 0.258 0.000 2.342 256 L HA 0.388 4.730 4.340 0.003 0.000 0.271 256 L C 0.291 177.146 176.870 -0.025 0.000 1.008 256 L CA -1.149 53.792 54.840 0.170 0.000 0.818 256 L CB 2.193 44.280 42.059 0.047 0.000 1.296 256 L HN 0.062 nan 8.230 nan 0.000 0.427 257 E N 1.323 121.322 120.200 -0.335 0.000 2.404 257 E HA -0.050 4.302 4.350 0.003 0.000 0.261 257 E C 0.792 177.136 176.600 -0.426 0.000 1.074 257 E CA -0.026 55.833 56.400 -0.902 0.000 0.917 257 E CB 1.169 30.391 29.700 -0.797 0.000 0.965 257 E HN 0.515 nan 8.360 nan 0.000 0.433 258 I N 3.896 124.197 120.570 -0.447 0.000 2.194 258 I HA -0.332 3.840 4.170 0.003 0.000 0.246 258 I C 1.975 178.017 176.117 -0.125 0.000 1.093 258 I CA 1.565 62.716 61.300 -0.249 0.000 1.355 258 I CB -0.121 37.720 38.000 -0.264 0.000 1.046 258 I HN 0.563 nan 8.210 nan 0.000 0.413 259 M N -0.440 119.079 119.600 -0.136 0.000 2.213 259 M HA -0.201 4.280 4.480 0.003 0.000 0.263 259 M C 2.201 178.476 176.300 -0.043 0.000 1.062 259 M CA 1.577 56.839 55.300 -0.063 0.000 1.105 259 M CB -1.279 31.285 32.600 -0.060 0.000 1.385 259 M HN 0.404 nan 8.290 nan 0.000 0.417 260 Q N -0.202 119.555 119.800 -0.073 0.000 2.020 260 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 260 Q C 2.176 178.163 176.000 -0.021 0.000 0.982 260 Q CA 1.350 57.125 55.803 -0.047 0.000 0.838 260 Q CB -0.208 28.493 28.738 -0.063 0.000 0.899 260 Q HN 0.466 nan 8.270 nan 0.000 0.423 261 I N 0.916 121.477 120.570 -0.016 0.000 2.118 261 I HA -0.337 3.835 4.170 0.003 0.000 0.241 261 I C 2.272 178.418 176.117 0.048 0.000 1.070 261 I CA 1.334 62.651 61.300 0.028 0.000 1.327 261 I CB -0.357 37.676 38.000 0.055 0.000 1.034 261 I HN 0.220 nan 8.210 nan 0.000 0.405 262 L N -0.125 121.131 121.223 0.054 0.000 2.131 262 L HA -0.183 4.158 4.340 0.003 0.000 0.210 262 L C 2.576 179.506 176.870 0.100 0.000 1.092 262 L CA 1.362 56.261 54.840 0.098 0.000 0.759 262 L CB -0.954 41.171 42.059 0.110 0.000 0.903 262 L HN 0.313 nan 8.230 nan 0.000 0.435 263 T N -0.736 113.855 114.554 0.061 0.000 2.777 263 T HA -0.133 4.219 4.350 0.003 0.000 0.266 263 T C 2.019 176.756 174.700 0.062 0.000 1.040 263 T CA 1.010 63.144 62.100 0.056 0.000 1.141 263 T CB -0.133 68.751 68.868 0.027 0.000 0.868 263 T HN 0.311 nan 8.240 nan 0.000 0.444 264 R N 0.536 121.066 120.500 0.049 0.000 2.096 264 R HA -0.010 4.331 4.340 0.003 0.000 0.235 264 R C 2.482 178.832 176.300 0.083 0.000 1.127 264 R CA 0.894 57.025 56.100 0.052 0.000 0.968 264 R CB -0.779 29.543 30.300 0.035 0.000 0.861 264 R HN 0.263 nan 8.270 nan 0.000 0.440 265 V N 1.920 121.894 119.914 0.101 0.000 2.427 265 V HA -0.228 3.894 4.120 0.003 0.000 0.248 265 V C 1.755 177.966 176.094 0.195 0.000 1.051 265 V CA 1.642 64.023 62.300 0.136 0.000 1.048 265 V CB -0.542 31.357 31.823 0.126 0.000 0.666 265 V HN 0.302 nan 8.190 nan 0.000 0.456 266 N N 0.378 119.184 118.700 0.177 0.000 2.058 266 N HA -0.180 4.562 4.740 0.003 0.000 0.191 266 N C 1.681 177.276 175.510 0.142 0.000 1.037 266 N CA 1.900 55.051 53.050 0.169 0.000 0.848 266 N CB -0.506 38.055 38.487 0.123 0.000 1.021 266 N HN 0.588 nan 8.380 nan 0.000 0.422 267 D N 0.193 120.657 120.400 0.106 0.000 2.084 267 D HA -0.136 4.505 4.640 0.003 0.000 0.194 267 D C 2.005 178.367 176.300 0.103 0.000 0.990 267 D CA 1.007 55.057 54.000 0.084 0.000 0.826 267 D CB 0.005 40.839 40.800 0.057 0.000 0.971 267 D HN -0.015 nan 8.370 nan 0.000 0.453 268 R N 0.006 120.574 120.500 0.113 0.000 2.103 268 R HA -0.115 4.227 4.340 0.003 0.000 0.242 268 R C 2.153 178.589 176.300 0.226 0.000 1.142 268 R CA 1.526 57.700 56.100 0.124 0.000 0.960 268 R CB -0.853 29.512 30.300 0.110 0.000 0.858 268 R HN 0.198 nan 8.270 nan 0.000 0.439 269 V N 0.442 120.531 119.914 0.291 0.000 2.323 269 V HA -0.136 3.986 4.120 0.003 0.000 0.244 269 V C 2.367 178.643 176.094 0.304 0.000 1.041 269 V CA 1.787 64.331 62.300 0.406 0.000 1.025 269 V CB -0.972 31.078 31.823 0.378 0.000 0.656 269 V HN 0.536 nan 8.190 nan 0.000 0.451 270 A N -0.162 122.777 122.820 0.199 0.000 1.908 270 A HA -0.218 4.104 4.320 0.003 0.000 0.218 270 A C 2.281 179.912 177.584 0.079 0.000 1.181 270 A CA 1.967 54.081 52.037 0.128 0.000 0.627 270 A CB -0.313 18.739 19.000 0.088 0.000 0.818 270 A HN 0.544 nan 8.150 nan 0.000 0.445 271 R N -2.699 117.841 120.500 0.067 0.000 1.909 271 R HA 0.103 4.444 4.340 0.003 0.000 0.173 271 R C 2.100 178.364 176.300 -0.060 0.000 1.536 271 R CA 0.293 56.395 56.100 0.003 0.000 1.352 271 R CB -0.803 29.500 30.300 0.005 0.000 0.888 271 R HN 0.608 nan 8.270 nan 0.000 0.503 272 H N 0.416 119.365 119.070 -0.202 0.000 2.432 272 H HA -0.224 4.333 4.556 0.003 0.000 0.279 272 H C -0.317 174.620 175.328 -0.652 0.000 1.137 272 H CA 1.635 57.428 56.048 -0.424 0.000 1.116 272 H CB -0.149 29.285 29.762 -0.547 0.000 1.347 272 H HN -0.022 nan 8.280 nan 0.000 0.475 273 F N 0.127 119.873 119.950 -0.341 0.000 2.403 273 F HA 0.426 4.955 4.527 0.003 0.000 0.326 273 F C 0.341 175.716 175.800 -0.708 0.000 1.081 273 F CA -0.352 57.181 58.000 -0.778 0.000 1.041 273 F CB 1.431 39.560 39.000 -1.451 0.000 1.234 273 F HN 0.056 nan 8.300 nan 0.000 0.503 274 E N 0.843 120.726 120.200 -0.529 0.000 2.683 274 E HA 0.197 4.549 4.350 0.003 0.000 0.339 274 E C -1.133 175.401 176.600 -0.110 0.000 0.921 274 E CA -0.414 55.825 56.400 -0.269 0.000 0.786 274 E CB 1.002 30.567 29.700 -0.225 0.000 1.363 274 E HN 0.674 nan 8.360 nan 0.000 0.401 275 S N 3.345 119.057 115.700 0.020 0.000 2.563 275 S HA 0.056 4.527 4.470 0.003 0.000 0.269 275 S C 0.195 174.758 174.600 -0.061 0.000 1.364 275 S CA -0.057 58.128 58.200 -0.026 0.000 1.010 275 S CB 1.138 63.925 63.200 -0.687 0.000 0.877 275 S HN 0.531 nan 8.310 nan 0.000 0.549 276 Q N 0.477 120.317 119.800 0.067 0.000 2.961 276 Q HA 0.504 4.846 4.340 0.003 0.000 0.223 276 Q C -1.069 175.064 176.000 0.222 0.000 0.859 276 Q CA 0.071 55.965 55.803 0.151 0.000 0.771 276 Q CB 1.520 30.340 28.738 0.135 0.000 1.389 276 Q HN 0.837 nan 8.270 nan 0.000 0.460 277 S N 1.440 117.311 115.700 0.286 0.000 2.632 277 S HA 0.448 4.920 4.470 0.003 0.000 0.289 277 S C 0.137 174.858 174.600 0.202 0.000 1.115 277 S CA -0.552 57.795 58.200 0.246 0.000 0.889 277 S CB 1.119 64.506 63.200 0.311 0.000 1.116 277 S HN 0.576 nan 8.310 nan 0.000 0.486 278 D N 1.164 121.632 120.400 0.113 0.000 2.077 278 D HA -0.096 4.546 4.640 0.003 0.000 0.193 278 D C 0.224 176.563 176.300 0.065 0.000 0.989 278 D CA 1.058 55.086 54.000 0.048 0.000 0.831 278 D CB -0.457 40.356 40.800 0.021 0.000 0.979 278 D HN 0.654 nan 8.370 nan 0.000 0.449 279 D N 1.304 121.753 120.400 0.081 0.000 2.661 279 D HA -0.086 4.555 4.640 0.003 0.000 0.244 279 D C -1.638 174.811 176.300 0.249 0.000 1.196 279 D CA -0.860 53.212 54.000 0.120 0.000 0.881 279 D CB 1.331 42.143 40.800 0.019 0.000 1.141 279 D HN -0.025 nan 8.370 nan 0.000 0.530 280 P HA -0.157 nan 4.420 nan 0.000 0.220 280 P C 1.055 178.535 177.300 0.299 0.000 1.144 280 P CA 0.897 64.115 63.100 0.197 0.000 0.800 280 P CB 0.050 31.825 31.700 0.124 0.000 0.772 281 H N -2.069 117.181 119.070 0.301 0.000 2.551 281 H HA 0.108 4.666 4.556 0.003 0.000 0.266 281 H C 0.450 176.035 175.328 0.428 0.000 0.964 281 H CA 0.756 57.011 56.048 0.346 0.000 1.180 281 H CB 0.133 30.126 29.762 0.386 0.000 1.408 281 H HN 0.088 nan 8.280 nan 0.000 0.563 282 F N 0.043 120.148 119.950 0.259 0.000 2.698 282 F HA 0.152 4.680 4.527 0.003 0.000 0.304 282 F C 0.192 176.085 175.800 0.155 0.000 1.108 282 F CA -0.513 57.653 58.000 0.276 0.000 1.263 282 F CB -0.221 38.997 39.000 0.363 0.000 1.013 282 F HN 0.135 nan 8.300 nan 0.000 0.532 283 H N 0.547 119.717 119.070 0.168 0.000 2.527 283 H HA 0.288 4.845 4.556 0.003 0.000 0.321 283 H C 0.577 175.895 175.328 -0.017 0.000 1.087 283 H CA -0.216 55.873 56.048 0.068 0.000 1.337 283 H CB 0.519 30.329 29.762 0.079 0.000 1.440 283 H HN 0.275 nan 8.280 nan 0.000 0.490 284 E N 1.813 121.661 120.200 -0.587 0.000 2.476 284 E HA -0.217 4.135 4.350 0.003 0.000 0.251 284 E C -0.462 175.972 176.600 -0.277 0.000 1.130 284 E CA 0.249 56.360 56.400 -0.481 0.000 0.736 284 E CB -0.405 28.963 29.700 -0.554 0.000 1.298 284 E HN 0.503 nan 8.360 nan 0.000 0.400 285 K N 0.765 120.984 120.400 -0.302 0.000 2.126 285 K HA 0.328 4.650 4.320 0.003 0.000 0.257 285 K C 0.625 177.125 176.600 -0.167 0.000 1.007 285 K CA -0.153 55.985 56.287 -0.247 0.000 0.928 285 K CB 0.775 33.078 32.500 -0.328 0.000 1.013 285 K HN -0.060 nan 8.250 nan 0.000 0.473 286 K N 1.117 121.514 120.400 -0.005 0.000 2.280 286 K HA 0.399 4.721 4.320 0.003 0.000 0.234 286 K C -0.524 176.242 176.600 0.278 0.000 1.028 286 K CA -0.733 55.624 56.287 0.115 0.000 0.882 286 K CB 1.582 34.120 32.500 0.064 0.000 1.194 286 K HN 0.549 nan 8.250 nan 0.000 0.458 287 Q N 0.738 120.741 119.800 0.338 0.000 2.386 287 Q HA 0.473 4.815 4.340 0.003 0.000 0.274 287 Q C -1.909 174.230 176.000 0.233 0.000 1.011 287 Q CA -0.673 55.343 55.803 0.355 0.000 0.867 287 Q CB 2.004 31.097 28.738 0.592 0.000 1.409 287 Q HN 0.499 nan 8.270 nan 0.000 0.395 288 I N 4.444 125.078 120.570 0.107 0.000 2.478 288 I HA 0.531 4.703 4.170 0.003 0.000 0.287 288 I C -2.736 173.399 176.117 0.030 0.000 1.042 288 I CA -2.178 59.163 61.300 0.069 0.000 1.067 288 I CB 2.147 40.146 38.000 -0.002 0.000 1.233 288 I HN 0.484 nan 8.210 nan 0.000 0.431 289 P HA 0.203 nan 4.420 nan 0.000 0.272 289 P C -1.387 175.916 177.300 0.005 0.000 1.240 289 P CA -0.403 62.691 63.100 -0.009 0.000 0.791 289 P CB 0.533 32.282 31.700 0.081 0.000 0.978 290 C N 2.490 121.791 119.300 0.003 0.000 2.364 290 C HA 0.583 5.044 4.460 0.003 0.000 0.324 290 C C -0.899 174.188 174.990 0.163 0.000 1.234 290 C CA -0.391 58.663 59.018 0.059 0.000 1.417 290 C CB -0.144 27.598 27.740 0.003 0.000 2.101 290 C HN 0.285 nan 8.230 nan 0.000 0.466 291 V N 6.872 126.875 119.914 0.147 0.000 2.417 291 V HA 0.558 4.680 4.120 0.003 0.000 0.291 291 V C -0.223 175.980 176.094 0.180 0.000 1.024 291 V CA -0.367 62.040 62.300 0.178 0.000 0.861 291 V CB 1.567 33.472 31.823 0.138 0.000 0.985 291 V HN 0.736 nan 8.190 nan 0.000 0.436 292 V N 3.580 123.645 119.914 0.252 0.000 2.409 292 V HA 0.654 4.776 4.120 0.003 0.000 0.291 292 V C 0.008 176.257 176.094 0.259 0.000 1.020 292 V CA -0.277 62.170 62.300 0.244 0.000 0.848 292 V CB 1.681 33.681 31.823 0.294 0.000 0.990 292 V HN 0.853 nan 8.190 nan 0.000 0.430 293 S N 4.380 120.188 115.700 0.179 0.000 2.557 293 S HA 0.739 5.211 4.470 0.003 0.000 0.291 293 S C -0.241 174.443 174.600 0.139 0.000 1.116 293 S CA -0.578 57.714 58.200 0.152 0.000 0.992 293 S CB 1.538 64.790 63.200 0.088 0.000 1.028 293 S HN 0.626 nan 8.310 nan 0.000 0.484 294 M N 4.439 124.137 119.600 0.163 0.000 2.502 294 M HA 0.432 4.914 4.480 0.003 0.000 0.351 294 M C -0.429 175.937 176.300 0.110 0.000 1.118 294 M CA 0.072 55.461 55.300 0.149 0.000 0.952 294 M CB 0.367 33.097 32.600 0.217 0.000 1.424 294 M HN 0.506 nan 8.290 nan 0.000 0.529 295 L N 0.221 121.486 121.223 0.071 0.000 2.482 295 L HA 0.168 4.510 4.340 0.003 0.000 0.273 295 L C 1.246 178.128 176.870 0.021 0.000 1.228 295 L CA 0.373 55.228 54.840 0.026 0.000 0.827 295 L CB 0.382 42.434 42.059 -0.012 0.000 1.099 295 L HN 0.417 nan 8.230 nan 0.000 0.494 296 T N -3.221 111.338 114.554 0.008 0.000 3.043 296 T HA 0.280 4.631 4.350 0.003 0.000 0.272 296 T C 0.283 174.982 174.700 -0.002 0.000 0.990 296 T CA -0.417 61.689 62.100 0.009 0.000 0.897 296 T CB 0.403 69.281 68.868 0.017 0.000 1.111 296 T HN 0.372 nan 8.240 nan 0.000 0.529 297 K N 1.018 121.409 120.400 -0.016 0.000 2.469 297 K HA 0.511 4.833 4.320 0.003 0.000 0.268 297 K C -0.880 175.692 176.600 -0.047 0.000 1.027 297 K CA -0.611 55.665 56.287 -0.019 0.000 0.893 297 K CB 1.739 34.231 32.500 -0.015 0.000 1.460 297 K HN 0.225 nan 8.250 nan 0.000 0.449 298 E N 0.722 120.896 120.200 -0.043 0.000 2.343 298 E HA 0.280 4.632 4.350 0.003 0.000 0.269 298 E C -0.657 175.846 176.600 -0.163 0.000 1.047 298 E CA -0.749 55.583 56.400 -0.113 0.000 0.874 298 E CB 0.826 30.497 29.700 -0.049 0.000 1.033 298 E HN 0.122 nan 8.360 nan 0.000 0.409 299 L N 3.327 124.342 121.223 -0.347 0.000 2.333 299 L HA 0.400 4.742 4.340 0.003 0.000 0.280 299 L C -1.857 174.630 176.870 -0.638 0.000 1.004 299 L CA -0.528 54.077 54.840 -0.393 0.000 0.820 299 L CB 0.668 42.490 42.059 -0.394 0.000 1.247 299 L HN 0.413 nan 8.230 nan 0.000 0.416 300 Y N 4.392 124.490 120.300 -0.338 0.000 2.457 300 Y HA 0.416 4.967 4.550 0.003 0.000 0.343 300 Y C -0.400 175.331 175.900 -0.283 0.000 0.994 300 Y CA -0.458 57.467 58.100 -0.291 0.000 1.031 300 Y CB 1.747 40.135 38.460 -0.121 0.000 1.246 300 Y HN 0.430 nan 8.280 nan 0.000 0.449 301 F N 1.890 121.932 119.950 0.153 0.000 2.913 301 F HA 0.325 4.854 4.527 0.003 0.000 0.293 301 F C 0.466 176.308 175.800 0.069 0.000 1.223 301 F CA -0.376 57.672 58.000 0.079 0.000 1.393 301 F CB -0.443 38.584 39.000 0.045 0.000 1.102 301 F HN 0.343 nan 8.300 nan 0.000 0.524 302 S N -1.662 114.156 115.700 0.197 0.000 2.611 302 S HA 0.621 5.093 4.470 0.003 0.000 0.268 302 S C -0.962 173.671 174.600 0.055 0.000 1.156 302 S CA -0.946 57.322 58.200 0.114 0.000 0.817 302 S CB 2.149 65.403 63.200 0.091 0.000 1.122 302 S HN 0.274 nan 8.310 nan 0.000 0.466 303 Q N 0.000 119.817 119.800 0.028 0.000 2.315 303 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 303 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 303 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481