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 1yib_1_A DATA FIRST_RESID 190 DATA SEQUENCE DDEAAELMQQ VNVLKLTVED LEKERDFYFG KLRNIELICQ ENEGENDPVL DATA SEQUENCE QRIVDILYAT D 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 190 D HA 0.000 nan 4.640 nan 0.000 0.175 190 D C 0.000 176.300 176.300 -0.001 0.000 2.045 190 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 190 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 191 D N 0.793 121.192 120.400 -0.001 0.000 2.106 191 D HA -0.172 4.474 4.640 0.011 0.000 0.194 191 D C 1.546 177.846 176.300 -0.001 0.000 0.988 191 D CA 1.578 55.578 54.000 -0.000 0.000 0.845 191 D CB -0.337 40.463 40.800 -0.000 0.000 0.990 191 D HN 0.238 nan 8.370 nan 0.000 0.448 192 E N 1.038 121.238 120.200 -0.000 0.000 2.082 192 E HA -0.256 4.100 4.350 0.011 0.000 0.215 192 E C 1.882 178.481 176.600 -0.001 0.000 1.048 192 E CA 2.202 58.602 56.400 -0.000 0.000 0.869 192 E CB -0.614 29.086 29.700 -0.000 0.000 0.773 192 E HN 0.238 nan 8.360 nan 0.000 0.466 193 A N 0.338 123.157 122.820 -0.001 0.000 1.908 193 A HA -0.079 4.247 4.320 0.011 0.000 0.218 193 A C 2.437 180.021 177.584 -0.001 0.000 1.181 193 A CA 2.603 54.639 52.037 -0.001 0.000 0.627 193 A CB -1.068 17.932 19.000 -0.001 0.000 0.818 193 A HN 0.434 nan 8.150 nan 0.000 0.445 194 A N -0.512 122.307 122.820 -0.001 0.000 1.898 194 A HA -0.120 4.207 4.320 0.011 0.000 0.216 194 A C 1.950 179.533 177.584 -0.001 0.000 1.181 194 A CA 1.592 53.628 52.037 -0.001 0.000 0.620 194 A CB -0.416 18.584 19.000 -0.001 0.000 0.819 194 A HN 0.462 nan 8.150 nan 0.000 0.442 195 E N 0.248 120.448 120.200 -0.001 0.000 2.058 195 E HA -0.174 4.182 4.350 0.011 0.000 0.194 195 E C 2.058 178.658 176.600 -0.001 0.000 0.997 195 E CA 1.188 57.588 56.400 -0.001 0.000 0.801 195 E CB -0.507 29.193 29.700 -0.000 0.000 0.746 195 E HN 0.682 nan 8.360 nan 0.000 0.450 196 L N 0.238 121.461 121.223 -0.001 0.000 2.093 196 L HA -0.092 4.254 4.340 0.011 0.000 0.208 196 L C 2.734 179.603 176.870 -0.001 0.000 1.085 196 L CA 0.862 55.701 54.840 -0.001 0.000 0.755 196 L CB -0.347 41.712 42.059 -0.001 0.000 0.904 196 L HN 0.140 nan 8.230 nan 0.000 0.435 197 M N -0.422 119.177 119.600 -0.001 0.000 2.159 197 M HA -0.250 4.236 4.480 0.011 0.000 0.263 197 M C 2.309 178.608 176.300 -0.002 0.000 1.063 197 M CA 1.674 56.973 55.300 -0.002 0.000 1.110 197 M CB 0.050 32.649 32.600 -0.002 0.000 1.374 197 M HN 0.168 nan 8.290 nan 0.000 0.411 198 Q N 0.509 120.308 119.800 -0.002 0.000 2.079 198 Q HA -0.237 4.109 4.340 0.011 0.000 0.200 198 Q C 1.878 177.877 176.000 -0.002 0.000 0.974 198 Q CA 2.221 58.023 55.803 -0.002 0.000 0.840 198 Q CB -0.424 28.314 28.738 -0.001 0.000 0.898 198 Q HN 0.701 nan 8.270 nan 0.000 0.430 199 Q N -0.882 118.918 119.800 -0.001 0.000 2.084 199 Q HA -0.124 4.222 4.340 0.011 0.000 0.202 199 Q C 1.899 177.899 176.000 -0.001 0.000 0.978 199 Q CA 1.757 57.559 55.803 -0.001 0.000 0.844 199 Q CB 0.012 28.749 28.738 -0.001 0.000 0.898 199 Q HN 0.341 nan 8.270 nan 0.000 0.426 200 V N 1.708 121.621 119.914 -0.002 0.000 2.295 200 V HA -0.288 3.838 4.120 0.011 0.000 0.246 200 V C 1.973 178.065 176.094 -0.003 0.000 1.049 200 V CA 1.998 64.297 62.300 -0.002 0.000 1.024 200 V CB -0.716 31.105 31.823 -0.002 0.000 0.648 200 V HN 0.462 nan 8.190 nan 0.000 0.447 201 N N 0.106 118.804 118.700 -0.003 0.000 2.104 201 N HA -0.135 4.611 4.740 0.011 0.000 0.190 201 N C 1.747 177.254 175.510 -0.004 0.000 1.024 201 N CA 1.399 54.447 53.050 -0.004 0.000 0.853 201 N CB -0.583 37.902 38.487 -0.004 0.000 1.008 201 N HN 0.355 nan 8.380 nan 0.000 0.424 202 V N 1.529 121.441 119.914 -0.003 0.000 2.295 202 V HA -0.147 3.980 4.120 0.011 0.000 0.246 202 V C 2.347 178.439 176.094 -0.002 0.000 1.049 202 V CA 1.171 63.469 62.300 -0.003 0.000 1.024 202 V CB -0.465 31.357 31.823 -0.001 0.000 0.648 202 V HN 0.230 nan 8.190 nan 0.000 0.447 203 L N -0.689 120.532 121.223 -0.002 0.000 2.141 203 L HA -0.166 4.181 4.340 0.011 0.000 0.209 203 L C 2.547 179.415 176.870 -0.003 0.000 1.094 203 L CA 1.484 56.323 54.840 -0.002 0.000 0.763 203 L CB -0.557 41.502 42.059 -0.001 0.000 0.908 203 L HN 0.287 nan 8.230 nan 0.000 0.437 204 K N 0.148 120.545 120.400 -0.004 0.000 2.057 204 K HA -0.121 4.206 4.320 0.011 0.000 0.206 204 K C 2.094 178.690 176.600 -0.008 0.000 1.050 204 K CA 1.125 57.408 56.287 -0.006 0.000 0.935 204 K CB -0.135 32.361 32.500 -0.006 0.000 0.715 204 K HN 0.249 nan 8.250 nan 0.000 0.439 205 L N 0.466 121.685 121.223 -0.007 0.000 2.056 205 L HA -0.167 4.180 4.340 0.011 0.000 0.207 205 L C 2.381 179.245 176.870 -0.009 0.000 1.078 205 L CA 1.231 56.066 54.840 -0.009 0.000 0.749 205 L CB -0.780 41.274 42.059 -0.008 0.000 0.901 205 L HN 0.203 nan 8.230 nan 0.000 0.433 206 T N -0.025 114.526 114.554 -0.006 0.000 2.708 206 T HA -0.163 4.194 4.350 0.011 0.000 0.266 206 T C 1.981 176.678 174.700 -0.004 0.000 1.037 206 T CA 1.678 63.776 62.100 -0.003 0.000 1.146 206 T CB -0.416 68.452 68.868 0.000 0.000 0.865 206 T HN 0.349 nan 8.240 nan 0.000 0.435 207 V N 0.698 120.609 119.914 -0.005 0.000 2.343 207 V HA -0.158 3.969 4.120 0.011 0.000 0.247 207 V C 2.140 178.228 176.094 -0.011 0.000 1.051 207 V CA 1.711 64.007 62.300 -0.006 0.000 1.036 207 V CB -0.925 30.894 31.823 -0.007 0.000 0.654 207 V HN 0.420 nan 8.190 nan 0.000 0.451 208 E N 0.472 120.664 120.200 -0.013 0.000 2.051 208 E HA -0.210 4.146 4.350 0.011 0.000 0.192 208 E C 2.073 178.658 176.600 -0.025 0.000 0.991 208 E CA 1.694 58.083 56.400 -0.018 0.000 0.799 208 E CB -0.229 29.460 29.700 -0.018 0.000 0.748 208 E HN 0.679 nan 8.360 nan 0.000 0.449 209 D N 0.566 120.952 120.400 -0.024 0.000 2.117 209 D HA -0.136 4.511 4.640 0.011 0.000 0.197 209 D C 2.108 178.388 176.300 -0.032 0.000 0.987 209 D CA 0.811 54.791 54.000 -0.033 0.000 0.829 209 D CB -0.191 40.595 40.800 -0.024 0.000 0.961 209 D HN 0.166 nan 8.370 nan 0.000 0.460 210 L N 0.885 122.099 121.223 -0.015 0.000 2.083 210 L HA -0.135 4.211 4.340 0.011 0.000 0.209 210 L C 2.525 179.387 176.870 -0.013 0.000 1.083 210 L CA 0.935 55.773 54.840 -0.004 0.000 0.752 210 L CB -0.305 41.760 42.059 0.010 0.000 0.899 210 L HN -0.000 nan 8.230 nan 0.000 0.433 211 E N 1.098 121.288 120.200 -0.017 0.000 2.058 211 E HA -0.244 4.112 4.350 0.011 0.000 0.194 211 E C 2.083 178.669 176.600 -0.024 0.000 0.997 211 E CA 1.554 57.942 56.400 -0.019 0.000 0.801 211 E CB 0.082 29.771 29.700 -0.019 0.000 0.746 211 E HN 0.441 nan 8.360 nan 0.000 0.450 212 K N 0.244 120.620 120.400 -0.039 0.000 2.097 212 K HA -0.138 4.188 4.320 0.011 0.000 0.206 212 K C 2.254 178.803 176.600 -0.086 0.000 1.049 212 K CA 1.452 57.706 56.287 -0.054 0.000 0.933 212 K CB -0.066 32.386 32.500 -0.080 0.000 0.717 212 K HN 0.201 nan 8.250 nan 0.000 0.442 213 E N 0.363 120.483 120.200 -0.133 0.000 2.072 213 E HA -0.142 4.215 4.350 0.011 0.000 0.190 213 E C 2.180 178.594 176.600 -0.309 0.000 0.982 213 E CA 0.454 56.672 56.400 -0.304 0.000 0.803 213 E CB 0.026 29.598 29.700 -0.213 0.000 0.755 213 E HN 0.123 nan 8.360 nan 0.000 0.453 214 R N 1.483 121.945 120.500 -0.062 0.000 2.083 214 R HA -0.176 4.170 4.340 0.011 0.000 0.237 214 R C 1.323 177.686 176.300 0.105 0.000 1.137 214 R CA 1.755 57.893 56.100 0.063 0.000 0.951 214 R CB -0.385 29.938 30.300 0.039 0.000 0.851 214 R HN 0.161 nan 8.270 nan 0.000 0.434 215 D N -0.253 120.191 120.400 0.073 0.000 2.144 215 D HA -0.144 4.502 4.640 0.011 0.000 0.200 215 D C 1.659 178.082 176.300 0.205 0.000 0.978 215 D CA 0.768 54.857 54.000 0.147 0.000 0.833 215 D CB -0.481 40.377 40.800 0.096 0.000 0.961 215 D HN 0.161 nan 8.370 nan 0.000 0.470 216 F N 0.910 120.821 119.950 -0.065 0.000 2.102 216 F HA -0.222 4.305 4.527 0.001 0.000 0.298 216 F C 2.121 177.952 175.800 0.050 0.000 1.105 216 F CA 1.444 59.394 58.000 -0.084 0.000 1.239 216 F CB -0.774 38.069 39.000 -0.261 0.000 0.991 216 F HN 0.029 nan 8.300 nan 0.000 0.474 217 Y N -1.950 118.375 120.300 0.041 0.000 2.200 217 Y HA -0.258 4.301 4.550 0.015 0.000 0.290 217 Y C 2.471 178.363 175.900 -0.014 0.000 1.137 217 Y CA 0.833 58.890 58.100 -0.072 0.000 1.163 217 Y CB -0.739 37.752 38.460 0.052 0.000 0.988 217 Y HN 0.141 nan 8.280 nan 0.000 0.518 218 F N 0.939 120.958 119.950 0.116 0.000 2.126 218 F HA -0.135 4.396 4.527 0.006 0.000 0.299 218 F C 2.279 178.089 175.800 0.016 0.000 1.096 218 F CA 1.489 59.526 58.000 0.060 0.000 1.255 218 F CB -0.796 38.239 39.000 0.059 0.000 0.997 218 F HN -0.050 nan 8.300 nan 0.000 0.479 219 G N 0.152 108.964 108.800 0.021 0.000 2.440 219 G HA2 -0.281 3.685 3.960 0.011 0.000 0.218 219 G HA3 -0.281 3.685 3.960 0.011 0.000 0.218 219 G C 1.775 176.570 174.900 -0.174 0.000 1.154 219 G CA 0.934 45.983 45.100 -0.084 0.000 0.767 219 G HN 0.354 nan 8.290 nan 0.000 0.552 220 K N -0.085 120.205 120.400 -0.185 0.000 2.057 220 K HA 0.066 4.392 4.320 0.011 0.000 0.207 220 K C 2.507 178.998 176.600 -0.181 0.000 1.049 220 K CA 0.786 56.959 56.287 -0.189 0.000 0.931 220 K CB -0.318 32.053 32.500 -0.216 0.000 0.714 220 K HN 0.267 nan 8.250 nan 0.000 0.440 221 L N 0.820 121.920 121.223 -0.205 0.000 2.083 221 L HA -0.186 4.161 4.340 0.011 0.000 0.209 221 L C 2.552 179.266 176.870 -0.260 0.000 1.083 221 L CA 1.059 55.769 54.840 -0.217 0.000 0.752 221 L CB -0.377 41.558 42.059 -0.207 0.000 0.899 221 L HN 0.157 nan 8.230 nan 0.000 0.433 222 R N 0.011 120.290 120.500 -0.368 0.000 2.075 222 R HA -0.078 4.269 4.340 0.011 0.000 0.232 222 R C 1.953 178.153 176.300 -0.166 0.000 1.126 222 R CA 1.014 56.934 56.100 -0.299 0.000 0.963 222 R CB -0.870 29.211 30.300 -0.366 0.000 0.858 222 R HN 0.482 nan 8.270 nan 0.000 0.435 223 N N 1.028 119.639 118.700 -0.148 0.000 2.120 223 N HA -0.086 4.660 4.740 0.011 0.000 0.188 223 N C 2.020 177.476 175.510 -0.091 0.000 1.024 223 N CA 1.039 54.031 53.050 -0.098 0.000 0.852 223 N CB -0.161 38.273 38.487 -0.087 0.000 1.003 223 N HN 0.235 nan 8.380 nan 0.000 0.424 224 I N 1.341 121.845 120.570 -0.111 0.000 2.315 224 I HA -0.200 3.977 4.170 0.011 0.000 0.248 224 I C 2.494 178.550 176.117 -0.102 0.000 1.117 224 I CA 0.882 62.120 61.300 -0.102 0.000 1.404 224 I CB -0.217 37.714 38.000 -0.115 0.000 1.071 224 I HN 0.202 nan 8.210 nan 0.000 0.419 225 E N 1.306 121.438 120.200 -0.113 0.000 2.085 225 E HA -0.284 4.072 4.350 0.011 0.000 0.194 225 E C 2.253 178.824 176.600 -0.048 0.000 0.994 225 E CA 1.362 57.706 56.400 -0.093 0.000 0.801 225 E CB -0.037 29.628 29.700 -0.058 0.000 0.743 225 E HN 0.344 nan 8.360 nan 0.000 0.453 226 L N 0.971 122.166 121.223 -0.045 0.000 2.056 226 L HA -0.112 4.234 4.340 0.011 0.000 0.207 226 L C 2.145 178.999 176.870 -0.028 0.000 1.078 226 L CA 1.465 56.289 54.840 -0.027 0.000 0.749 226 L CB -0.286 41.756 42.059 -0.029 0.000 0.901 226 L HN 0.236 nan 8.230 nan 0.000 0.433 227 I N -1.394 119.152 120.570 -0.040 0.000 2.226 227 I HA -0.382 3.795 4.170 0.011 0.000 0.245 227 I C 2.474 178.570 176.117 -0.035 0.000 1.100 227 I CA 1.372 62.650 61.300 -0.036 0.000 1.374 227 I CB -0.501 37.473 38.000 -0.044 0.000 1.057 227 I HN 0.388 nan 8.210 nan 0.000 0.413 228 C N 0.214 119.486 119.300 -0.046 0.000 2.432 228 C HA -0.162 4.305 4.460 0.011 0.000 0.277 228 C C 2.840 177.816 174.990 -0.023 0.000 1.249 228 C CA 0.746 59.737 59.018 -0.046 0.000 1.725 228 C CB -1.077 26.617 27.740 -0.076 0.000 2.028 228 C HN 0.514 nan 8.230 nan 0.000 0.477 229 Q N 0.551 120.345 119.800 -0.011 0.000 2.061 229 Q HA -0.214 4.132 4.340 0.011 0.000 0.204 229 Q C 2.053 178.054 176.000 0.003 0.000 0.984 229 Q CA 1.608 57.416 55.803 0.009 0.000 0.846 229 Q CB -0.241 28.510 28.738 0.021 0.000 0.902 229 Q HN 0.709 nan 8.270 nan 0.000 0.421 230 E N 0.292 120.489 120.200 -0.004 0.000 2.204 230 E HA -0.110 4.246 4.350 0.011 0.000 0.195 230 E C 0.872 177.468 176.600 -0.006 0.000 0.990 230 E CA 0.565 56.963 56.400 -0.005 0.000 0.821 230 E CB 0.039 29.734 29.700 -0.008 0.000 0.750 230 E HN 0.324 nan 8.360 nan 0.000 0.477 231 N N 0.715 119.410 118.700 -0.009 0.000 2.238 231 N HA 0.029 4.775 4.740 0.011 0.000 0.222 231 N C 0.443 175.949 175.510 -0.008 0.000 1.133 231 N CA 0.084 53.129 53.050 -0.010 0.000 0.854 231 N CB 0.612 39.090 38.487 -0.015 0.000 1.041 231 N HN 0.240 nan 8.380 nan 0.000 0.510 232 E N 0.419 120.617 120.200 -0.003 0.000 2.204 232 E HA -0.104 4.252 4.350 0.011 0.000 0.195 232 E C 1.841 178.441 176.600 0.000 0.000 0.990 232 E CA 0.755 57.155 56.400 0.001 0.000 0.821 232 E CB -0.012 29.693 29.700 0.009 0.000 0.750 232 E HN 0.313 nan 8.360 nan 0.000 0.477 233 G N 0.969 109.768 108.800 -0.000 0.000 2.559 233 G HA2 -0.234 3.733 3.960 0.011 0.000 0.216 233 G HA3 -0.234 3.733 3.960 0.011 0.000 0.216 233 G C 1.150 176.049 174.900 -0.002 0.000 1.126 233 G CA 0.180 45.280 45.100 -0.000 0.000 0.778 233 G HN 0.228 nan 8.290 nan 0.000 0.543 234 E N 0.167 120.364 120.200 -0.004 0.000 2.285 234 E HA -0.030 4.326 4.350 0.011 0.000 0.194 234 E C 0.501 177.098 176.600 -0.005 0.000 0.997 234 E CA 0.097 56.493 56.400 -0.006 0.000 0.845 234 E CB -0.149 29.546 29.700 -0.008 0.000 0.782 234 E HN 0.564 nan 8.360 nan 0.000 0.491 235 N N 1.849 120.546 118.700 -0.004 0.000 2.754 235 N HA -0.164 4.582 4.740 0.011 0.000 0.248 235 N C -0.833 174.673 175.510 -0.006 0.000 1.093 235 N CA 0.260 53.308 53.050 -0.004 0.000 0.699 235 N CB -0.701 37.785 38.487 -0.002 0.000 1.016 235 N HN 0.139 nan 8.380 nan 0.000 0.552 236 D N 0.196 120.591 120.400 -0.010 0.000 2.316 236 D HA 0.182 4.828 4.640 0.011 0.000 0.245 236 D C -1.361 174.930 176.300 -0.015 0.000 1.171 236 D CA -2.337 51.655 54.000 -0.012 0.000 0.856 236 D CB 1.170 41.961 40.800 -0.015 0.000 1.090 236 D HN 0.014 nan 8.370 nan 0.000 0.476 237 P HA -0.144 nan 4.420 nan 0.000 0.218 237 P C 1.422 178.710 177.300 -0.020 0.000 1.148 237 P CA 0.500 63.592 63.100 -0.014 0.000 0.822 237 P CB 0.388 32.081 31.700 -0.011 0.000 0.784 238 V N -0.717 119.184 119.914 -0.022 0.000 2.427 238 V HA -0.185 3.942 4.120 0.011 0.000 0.248 238 V C 2.315 178.387 176.094 -0.037 0.000 1.051 238 V CA 1.488 63.771 62.300 -0.027 0.000 1.048 238 V CB -1.081 30.726 31.823 -0.026 0.000 0.666 238 V HN 0.104 nan 8.190 nan 0.000 0.456 239 L N -0.400 120.801 121.223 -0.036 0.000 2.217 239 L HA -0.132 4.214 4.340 0.011 0.000 0.211 239 L C 2.565 179.403 176.870 -0.054 0.000 1.107 239 L CA 1.057 55.869 54.840 -0.047 0.000 0.783 239 L CB -0.505 41.530 42.059 -0.040 0.000 0.919 239 L HN 0.350 nan 8.230 nan 0.000 0.442 240 Q N 0.817 120.594 119.800 -0.038 0.000 2.079 240 Q HA -0.167 4.180 4.340 0.011 0.000 0.200 240 Q C 2.253 178.226 176.000 -0.045 0.000 0.974 240 Q CA 1.620 57.403 55.803 -0.033 0.000 0.840 240 Q CB -0.003 28.725 28.738 -0.016 0.000 0.898 240 Q HN 0.278 nan 8.270 nan 0.000 0.430 241 R N -0.392 120.083 120.500 -0.042 0.000 2.073 241 R HA -0.069 4.278 4.340 0.011 0.000 0.234 241 R C 2.362 178.621 176.300 -0.069 0.000 1.134 241 R CA 1.638 57.711 56.100 -0.045 0.000 0.952 241 R CB -0.432 29.846 30.300 -0.037 0.000 0.850 241 R HN 0.346 nan 8.270 nan 0.000 0.433 242 I N 0.230 120.751 120.570 -0.082 0.000 2.226 242 I HA -0.259 3.917 4.170 0.011 0.000 0.245 242 I C 2.272 178.284 176.117 -0.175 0.000 1.100 242 I CA 1.087 62.320 61.300 -0.111 0.000 1.374 242 I CB -0.243 37.696 38.000 -0.102 0.000 1.057 242 I HN -0.004 nan 8.210 nan 0.000 0.413 243 V N 0.877 120.676 119.914 -0.191 0.000 2.343 243 V HA -0.304 3.823 4.120 0.011 0.000 0.247 243 V C 2.038 177.929 176.094 -0.339 0.000 1.051 243 V CA 2.031 64.131 62.300 -0.332 0.000 1.036 243 V CB -0.639 31.063 31.823 -0.201 0.000 0.654 243 V HN 0.417 nan 8.190 nan 0.000 0.451 244 D N -0.277 120.038 120.400 -0.141 0.000 2.178 244 D HA -0.094 4.552 4.640 0.011 0.000 0.202 244 D C 2.065 178.329 176.300 -0.060 0.000 0.974 244 D CA 1.164 55.132 54.000 -0.053 0.000 0.841 244 D CB -0.074 40.718 40.800 -0.014 0.000 0.953 244 D HN 0.404 nan 8.370 nan 0.000 0.478 245 I N 0.544 121.057 120.570 -0.095 0.000 2.252 245 I HA -0.214 3.963 4.170 0.011 0.000 0.245 245 I C 2.409 178.474 176.117 -0.087 0.000 1.102 245 I CA 0.559 61.816 61.300 -0.073 0.000 1.385 245 I CB -0.083 37.870 38.000 -0.078 0.000 1.064 245 I HN -0.035 nan 8.210 nan 0.000 0.414 246 L N -0.342 120.765 121.223 -0.193 0.000 2.042 246 L HA -0.256 4.091 4.340 0.011 0.000 0.210 246 L C 2.059 178.905 176.870 -0.039 0.000 1.076 246 L CA 1.809 56.518 54.840 -0.217 0.000 0.749 246 L CB -0.625 41.149 42.059 -0.474 0.000 0.893 246 L HN 0.306 nan 8.230 nan 0.000 0.432 247 Y N -0.461 119.839 120.300 0.000 0.000 2.490 247 Y HA 0.289 4.845 4.550 0.010 0.000 0.281 247 Y C 1.428 177.335 175.900 0.011 0.000 1.174 247 Y CA -0.804 57.301 58.100 0.009 0.000 1.295 247 Y CB -0.079 38.384 38.460 0.005 0.000 1.062 247 Y HN 0.087 nan 8.280 nan 0.000 0.522 248 A N 0.851 123.749 122.820 0.131 0.000 2.445 248 A HA 0.131 4.457 4.320 0.011 0.000 0.242 248 A C 1.401 179.031 177.584 0.076 0.000 1.075 248 A CA 0.512 52.598 52.037 0.081 0.000 0.777 248 A CB 0.221 19.245 19.000 0.041 0.000 1.013 248 A HN 0.421 nan 8.150 nan 0.000 0.493 249 T N -0.983 113.605 114.554 0.058 0.000 3.039 249 T HA 0.148 4.504 4.350 0.011 0.000 0.250 249 T C 0.232 174.954 174.700 0.036 0.000 1.052 249 T CA 0.848 62.977 62.100 0.048 0.000 1.125 249 T CB -0.144 68.746 68.868 0.038 0.000 0.908 249 T HN 0.565 nan 8.240 nan 0.000 0.473 250 D N 0.000 120.418 120.400 0.029 0.000 6.856 250 D HA 0.000 4.646 4.640 0.011 0.000 0.175 250 D CA 0.000 54.013 54.000 0.022 0.000 0.868 250 D CB 0.000 40.810 40.800 0.017 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683