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 1wu9_1_A DATA FIRST_RESID 191 DATA SEQUENCE DEAAELMQQV NVLKLTVEDL EKERDFYFGK LRNIELICQE NEGENDPVLQ DATA SEQUENCE RIVDILYAT 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 191 D HA 0.000 nan 4.640 nan 0.000 0.175 191 D C 0.000 176.300 176.300 -0.000 0.000 2.045 191 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 191 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 192 E N 2.822 123.022 120.200 -0.000 0.000 2.085 192 E HA -0.091 4.955 4.350 1.160 0.000 0.194 192 E C 1.789 178.389 176.600 -0.000 0.000 0.994 192 E CA 2.125 58.525 56.400 -0.000 0.000 0.801 192 E CB -0.015 29.685 29.700 -0.000 0.000 0.743 192 E HN 0.493 nan 8.360 nan 0.000 0.453 193 A N 0.749 123.569 122.820 -0.000 0.000 1.908 193 A HA -0.095 4.921 4.320 1.160 0.000 0.218 193 A C 2.456 180.039 177.584 -0.001 0.000 1.181 193 A CA 2.317 54.354 52.037 -0.001 0.000 0.627 193 A CB -1.087 17.913 19.000 -0.001 0.000 0.818 193 A HN 0.402 nan 8.150 nan 0.000 0.445 194 A N -0.425 122.395 122.820 -0.001 0.000 1.898 194 A HA -0.145 4.871 4.320 1.160 0.000 0.216 194 A C 1.935 179.519 177.584 -0.001 0.000 1.181 194 A CA 1.570 53.606 52.037 -0.001 0.000 0.620 194 A CB -0.495 18.504 19.000 -0.001 0.000 0.819 194 A HN 0.637 nan 8.150 nan 0.000 0.442 195 E N -0.195 120.005 120.200 -0.001 0.000 2.051 195 E HA -0.156 4.890 4.350 1.160 0.000 0.192 195 E C 1.954 178.554 176.600 -0.000 0.000 0.991 195 E CA 1.224 57.624 56.400 -0.000 0.000 0.799 195 E CB -0.290 29.410 29.700 -0.000 0.000 0.748 195 E HN 0.620 nan 8.360 nan 0.000 0.449 196 L N 0.414 121.637 121.223 -0.000 0.000 2.093 196 L HA -0.161 4.876 4.340 1.160 0.000 0.208 196 L C 2.663 179.532 176.870 -0.001 0.000 1.085 196 L CA 0.786 55.625 54.840 -0.000 0.000 0.755 196 L CB -0.248 41.810 42.059 -0.000 0.000 0.904 196 L HN 0.238 nan 8.230 nan 0.000 0.435 197 M N -0.497 119.103 119.600 -0.001 0.000 2.117 197 M HA -0.285 4.891 4.480 1.160 0.000 0.262 197 M C 2.372 178.671 176.300 -0.002 0.000 1.065 197 M CA 1.804 57.103 55.300 -0.001 0.000 1.114 197 M CB -0.078 32.521 32.600 -0.001 0.000 1.361 197 M HN 0.241 nan 8.290 nan 0.000 0.408 198 Q N -0.165 119.634 119.800 -0.001 0.000 2.084 198 Q HA -0.281 4.755 4.340 1.160 0.000 0.202 198 Q C 2.034 178.033 176.000 -0.001 0.000 0.978 198 Q CA 2.047 57.850 55.803 -0.001 0.000 0.844 198 Q CB -0.159 28.579 28.738 -0.001 0.000 0.898 198 Q HN 0.670 nan 8.270 nan 0.000 0.426 199 Q N -0.520 119.280 119.800 -0.001 0.000 2.084 199 Q HA -0.150 4.886 4.340 1.160 0.000 0.202 199 Q C 2.043 178.042 176.000 -0.001 0.000 0.978 199 Q CA 1.669 57.472 55.803 -0.000 0.000 0.844 199 Q CB 0.085 28.823 28.738 0.000 0.000 0.898 199 Q HN 0.321 nan 8.270 nan 0.000 0.426 200 V N 1.871 121.784 119.914 -0.001 0.000 2.287 200 V HA -0.322 4.495 4.120 1.160 0.000 0.248 200 V C 1.972 178.065 176.094 -0.002 0.000 1.053 200 V CA 2.070 64.369 62.300 -0.002 0.000 1.027 200 V CB -0.760 31.062 31.823 -0.002 0.000 0.646 200 V HN 0.457 nan 8.190 nan 0.000 0.447 201 N N 0.075 118.773 118.700 -0.002 0.000 2.104 201 N HA -0.135 5.302 4.740 1.160 0.000 0.190 201 N C 1.723 177.231 175.510 -0.003 0.000 1.024 201 N CA 1.462 54.510 53.050 -0.003 0.000 0.853 201 N CB -0.613 37.872 38.487 -0.003 0.000 1.008 201 N HN 0.373 nan 8.380 nan 0.000 0.424 202 V N 1.345 121.258 119.914 -0.002 0.000 2.358 202 V HA -0.110 4.706 4.120 1.160 0.000 0.246 202 V C 2.299 178.392 176.094 -0.002 0.000 1.047 202 V CA 1.061 63.360 62.300 -0.002 0.000 1.035 202 V CB -0.422 31.400 31.823 -0.001 0.000 0.658 202 V HN 0.219 nan 8.190 nan 0.000 0.452 203 L N -0.642 120.580 121.223 -0.001 0.000 2.141 203 L HA -0.135 4.901 4.340 1.160 0.000 0.209 203 L C 2.527 179.396 176.870 -0.002 0.000 1.094 203 L CA 1.416 56.256 54.840 -0.001 0.000 0.763 203 L CB -0.545 41.514 42.059 0.000 0.000 0.908 203 L HN 0.268 nan 8.230 nan 0.000 0.437 204 K N 0.167 120.565 120.400 -0.003 0.000 2.097 204 K HA -0.131 4.885 4.320 1.160 0.000 0.206 204 K C 2.089 178.685 176.600 -0.006 0.000 1.049 204 K CA 1.129 57.413 56.287 -0.005 0.000 0.933 204 K CB -0.135 32.362 32.500 -0.006 0.000 0.717 204 K HN 0.257 nan 8.250 nan 0.000 0.442 205 L N 0.460 121.679 121.223 -0.006 0.000 2.093 205 L HA -0.150 4.886 4.340 1.160 0.000 0.208 205 L C 2.317 179.183 176.870 -0.007 0.000 1.085 205 L CA 1.127 55.962 54.840 -0.008 0.000 0.755 205 L CB -0.517 41.537 42.059 -0.008 0.000 0.904 205 L HN 0.204 nan 8.230 nan 0.000 0.435 206 T N -0.694 113.858 114.554 -0.004 0.000 2.737 206 T HA -0.146 4.900 4.350 1.160 0.000 0.265 206 T C 2.029 176.729 174.700 -0.001 0.000 1.038 206 T CA 1.196 63.296 62.100 -0.001 0.000 1.144 206 T CB -0.191 68.678 68.868 0.003 0.000 0.866 206 T HN 0.027 nan 8.240 nan 0.000 0.434 207 V N 1.549 121.462 119.914 -0.002 0.000 2.282 207 V HA -0.243 4.573 4.120 1.160 0.000 0.249 207 V C 2.550 178.639 176.094 -0.008 0.000 1.057 207 V CA 2.185 64.483 62.300 -0.004 0.000 1.032 207 V CB -0.594 31.226 31.823 -0.005 0.000 0.645 207 V HN 0.576 nan 8.190 nan 0.000 0.447 208 E N -0.253 119.940 120.200 -0.012 0.000 2.085 208 E HA -0.272 4.774 4.350 1.160 0.000 0.194 208 E C 1.832 178.418 176.600 -0.023 0.000 0.994 208 E CA 1.725 58.114 56.400 -0.017 0.000 0.801 208 E CB -0.084 29.606 29.700 -0.018 0.000 0.743 208 E HN 0.622 nan 8.360 nan 0.000 0.453 209 D N 0.289 120.678 120.400 -0.020 0.000 2.103 209 D HA -0.104 5.232 4.640 1.160 0.000 0.199 209 D C 2.111 178.397 176.300 -0.023 0.000 0.978 209 D CA 0.788 54.772 54.000 -0.025 0.000 0.829 209 D CB -0.184 40.607 40.800 -0.016 0.000 0.981 209 D HN 0.244 nan 8.370 nan 0.000 0.464 210 L N 0.542 121.762 121.223 -0.005 0.000 2.093 210 L HA -0.122 4.915 4.340 1.160 0.000 0.208 210 L C 2.422 179.292 176.870 -0.000 0.000 1.085 210 L CA 1.037 55.883 54.840 0.010 0.000 0.755 210 L CB -0.246 41.825 42.059 0.021 0.000 0.904 210 L HN 0.034 nan 8.230 nan 0.000 0.435 211 E N 0.472 120.666 120.200 -0.010 0.000 2.072 211 E HA -0.208 4.838 4.350 1.160 0.000 0.190 211 E C 2.175 178.759 176.600 -0.026 0.000 0.982 211 E CA 1.010 57.401 56.400 -0.015 0.000 0.803 211 E CB 0.191 29.880 29.700 -0.017 0.000 0.755 211 E HN 0.297 nan 8.360 nan 0.000 0.453 212 K N 0.333 120.709 120.400 -0.039 0.000 2.063 212 K HA -0.196 4.820 4.320 1.160 0.000 0.208 212 K C 2.149 178.695 176.600 -0.090 0.000 1.048 212 K CA 1.768 58.023 56.287 -0.054 0.000 0.928 212 K CB -0.070 32.388 32.500 -0.070 0.000 0.713 212 K HN 0.176 nan 8.250 nan 0.000 0.442 213 E N 0.308 120.426 120.200 -0.136 0.000 2.031 213 E HA -0.197 4.849 4.350 1.160 0.000 0.193 213 E C 2.124 178.495 176.600 -0.382 0.000 0.994 213 E CA 0.986 57.198 56.400 -0.315 0.000 0.800 213 E CB -0.055 29.539 29.700 -0.176 0.000 0.752 213 E HN 0.183 nan 8.360 nan 0.000 0.447 214 R N 0.953 121.403 120.500 -0.083 0.000 2.096 214 R HA -0.228 4.808 4.340 1.160 0.000 0.240 214 R C 1.438 177.785 176.300 0.078 0.000 1.139 214 R CA 2.122 58.260 56.100 0.062 0.000 0.952 214 R CB -0.180 30.156 30.300 0.061 0.000 0.854 214 R HN 0.148 nan 8.270 nan 0.000 0.436 215 D N -0.261 120.163 120.400 0.041 0.000 2.117 215 D HA -0.167 5.169 4.640 1.160 0.000 0.198 215 D C 1.575 177.978 176.300 0.172 0.000 0.982 215 D CA 0.993 55.053 54.000 0.100 0.000 0.828 215 D CB -0.404 40.428 40.800 0.052 0.000 0.967 215 D HN 0.217 nan 8.370 nan 0.000 0.464 216 F N 0.961 120.850 119.950 -0.101 0.000 2.102 216 F HA -0.257 4.971 4.527 1.170 0.000 0.298 216 F C 1.977 177.779 175.800 0.003 0.000 1.105 216 F CA 1.299 59.233 58.000 -0.110 0.000 1.239 216 F CB -0.516 38.323 39.000 -0.269 0.000 0.991 216 F HN -0.093 nan 8.300 nan 0.000 0.474 217 Y N -0.693 119.616 120.300 0.016 0.000 2.200 217 Y HA -0.183 5.050 4.550 1.139 0.000 0.290 217 Y C 2.401 178.260 175.900 -0.069 0.000 1.137 217 Y CA 1.062 59.096 58.100 -0.111 0.000 1.163 217 Y CB -1.798 36.672 38.460 0.018 0.000 0.988 217 Y HN 0.225 nan 8.280 nan 0.000 0.518 218 F N 0.744 120.735 119.950 0.069 0.000 2.091 218 F HA -0.182 4.351 4.527 0.009 0.000 0.299 218 F C 2.417 178.199 175.800 -0.030 0.000 1.103 218 F CA 1.940 59.950 58.000 0.016 0.000 1.228 218 F CB -0.781 38.233 39.000 0.022 0.000 0.984 218 F HN 0.024 nan 8.300 nan 0.000 0.477 219 G N 0.344 109.159 108.800 0.024 0.000 2.422 219 G HA2 -0.230 4.426 3.960 1.160 0.000 0.218 219 G HA3 -0.230 4.426 3.960 1.160 0.000 0.218 219 G C 1.771 176.539 174.900 -0.219 0.000 1.146 219 G CA 0.712 45.761 45.100 -0.086 0.000 0.769 219 G HN 0.219 nan 8.290 nan 0.000 0.547 220 K N 0.221 120.465 120.400 -0.260 0.000 2.057 220 K HA 0.096 5.112 4.320 1.160 0.000 0.206 220 K C 2.561 179.019 176.600 -0.236 0.000 1.050 220 K CA 0.492 56.622 56.287 -0.262 0.000 0.935 220 K CB -0.603 31.696 32.500 -0.334 0.000 0.715 220 K HN 0.344 nan 8.250 nan 0.000 0.439 221 L N 0.349 121.414 121.223 -0.264 0.000 2.042 221 L HA -0.155 4.881 4.340 1.160 0.000 0.210 221 L C 2.797 179.463 176.870 -0.340 0.000 1.076 221 L CA 1.246 55.915 54.840 -0.285 0.000 0.749 221 L CB -0.353 41.534 42.059 -0.288 0.000 0.893 221 L HN 0.167 nan 8.230 nan 0.000 0.432 222 R N 0.054 120.271 120.500 -0.471 0.000 2.092 222 R HA -0.139 4.897 4.340 1.160 0.000 0.231 222 R C 2.180 178.351 176.300 -0.215 0.000 1.119 222 R CA 1.370 57.230 56.100 -0.399 0.000 0.970 222 R CB -0.064 29.928 30.300 -0.514 0.000 0.864 222 R HN 0.410 nan 8.270 nan 0.000 0.440 223 N N 0.698 119.287 118.700 -0.184 0.000 2.104 223 N HA -0.191 5.245 4.740 1.160 0.000 0.190 223 N C 1.799 177.243 175.510 -0.109 0.000 1.024 223 N CA 1.462 54.441 53.050 -0.118 0.000 0.853 223 N CB -0.225 38.200 38.487 -0.104 0.000 1.008 223 N HN 0.298 nan 8.380 nan 0.000 0.424 224 I N 1.182 121.671 120.570 -0.135 0.000 2.252 224 I HA -0.186 4.680 4.170 1.160 0.000 0.245 224 I C 2.447 178.498 176.117 -0.111 0.000 1.102 224 I CA 0.831 62.061 61.300 -0.117 0.000 1.385 224 I CB -0.223 37.697 38.000 -0.133 0.000 1.064 224 I HN 0.195 nan 8.210 nan 0.000 0.414 225 E N 1.085 121.200 120.200 -0.142 0.000 2.070 225 E HA -0.300 4.746 4.350 1.160 0.000 0.197 225 E C 2.221 178.793 176.600 -0.046 0.000 1.004 225 E CA 1.604 57.938 56.400 -0.109 0.000 0.805 225 E CB -0.066 29.560 29.700 -0.122 0.000 0.744 225 E HN 0.294 nan 8.360 nan 0.000 0.451 226 L N 0.971 122.164 121.223 -0.051 0.000 2.083 226 L HA -0.132 4.904 4.340 1.160 0.000 0.209 226 L C 2.097 178.954 176.870 -0.021 0.000 1.083 226 L CA 1.472 56.297 54.840 -0.025 0.000 0.752 226 L CB -0.368 41.674 42.059 -0.029 0.000 0.899 226 L HN 0.233 nan 8.230 nan 0.000 0.433 227 I N -1.569 118.981 120.570 -0.033 0.000 2.226 227 I HA -0.369 4.497 4.170 1.160 0.000 0.245 227 I C 2.509 178.615 176.117 -0.019 0.000 1.100 227 I CA 1.341 62.625 61.300 -0.027 0.000 1.374 227 I CB -0.454 37.525 38.000 -0.035 0.000 1.057 227 I HN 0.351 nan 8.210 nan 0.000 0.413 228 C N -0.070 119.217 119.300 -0.022 0.000 2.432 228 C HA -0.209 4.947 4.460 1.160 0.000 0.277 228 C C 2.867 177.863 174.990 0.010 0.000 1.249 228 C CA 1.123 60.136 59.018 -0.008 0.000 1.725 228 C CB -1.108 26.625 27.740 -0.011 0.000 2.028 228 C HN 0.547 nan 8.230 nan 0.000 0.477 229 Q N 0.831 120.642 119.800 0.018 0.000 2.096 229 Q HA -0.237 4.799 4.340 1.160 0.000 0.204 229 Q C 1.956 177.964 176.000 0.012 0.000 0.982 229 Q CA 1.749 57.566 55.803 0.024 0.000 0.850 229 Q CB -0.179 28.577 28.738 0.029 0.000 0.901 229 Q HN 0.674 nan 8.270 nan 0.000 0.422 230 E N -0.240 119.962 120.200 0.005 0.000 2.265 230 E HA -0.106 4.940 4.350 1.160 0.000 0.196 230 E C 0.811 177.412 176.600 0.001 0.000 0.996 230 E CA 0.634 57.035 56.400 0.002 0.000 0.832 230 E CB 0.148 29.846 29.700 -0.002 0.000 0.756 230 E HN 0.374 nan 8.360 nan 0.000 0.491 231 N N 1.434 120.135 118.700 0.001 0.000 2.234 231 N HA -0.005 5.432 4.740 1.160 0.000 0.227 231 N C -0.517 174.995 175.510 0.003 0.000 1.151 231 N CA 0.058 53.108 53.050 0.000 0.000 0.865 231 N CB 0.522 39.007 38.487 -0.003 0.000 1.066 231 N HN 0.341 nan 8.380 nan 0.000 0.515 232 E N -0.433 119.771 120.200 0.007 0.000 2.366 232 E HA 0.330 5.377 4.350 1.160 0.000 0.266 232 E C 0.745 177.349 176.600 0.006 0.000 1.051 232 E CA 0.067 56.472 56.400 0.009 0.000 0.884 232 E CB 0.821 30.530 29.700 0.014 0.000 1.006 232 E HN 0.074 nan 8.360 nan 0.000 0.417 233 G N 2.619 111.423 108.800 0.005 0.000 2.179 233 G HA2 -0.338 4.319 3.960 1.160 0.000 0.260 233 G HA3 -0.338 4.319 3.960 1.160 0.000 0.260 233 G C 0.532 175.433 174.900 0.002 0.000 0.977 233 G CA 0.489 45.591 45.100 0.003 0.000 0.641 233 G HN 0.668 nan 8.290 nan 0.000 0.533 234 E N -0.030 120.171 120.200 0.002 0.000 2.442 234 E HA 0.114 5.161 4.350 1.160 0.000 0.195 234 E C 1.133 177.734 176.600 0.001 0.000 1.030 234 E CA 0.148 56.548 56.400 0.001 0.000 0.869 234 E CB -0.018 29.682 29.700 -0.000 0.000 0.857 234 E HN 0.420 nan 8.360 nan 0.000 0.505 235 N N 2.112 120.814 118.700 0.002 0.000 2.727 235 N HA -0.166 5.270 4.740 1.160 0.000 0.249 235 N C -1.271 174.239 175.510 0.001 0.000 1.048 235 N CA 0.733 53.785 53.050 0.002 0.000 0.714 235 N CB -0.797 37.691 38.487 0.001 0.000 0.959 235 N HN 0.180 nan 8.380 nan 0.000 0.544 236 D N -0.450 119.951 120.400 0.001 0.000 2.336 236 D HA 0.202 5.538 4.640 1.160 0.000 0.249 236 D C -1.407 174.892 176.300 -0.001 0.000 1.213 236 D CA -2.110 51.889 54.000 -0.001 0.000 0.870 236 D CB 1.020 41.818 40.800 -0.003 0.000 1.076 236 D HN 0.125 nan 8.370 nan 0.000 0.483 237 P HA -0.132 nan 4.420 nan 0.000 0.218 237 P C 1.556 178.854 177.300 -0.004 0.000 1.149 237 P CA 0.212 63.312 63.100 -0.001 0.000 0.817 237 P CB 0.407 32.105 31.700 -0.002 0.000 0.785 238 V N -0.366 119.545 119.914 -0.006 0.000 2.407 238 V HA -0.201 4.616 4.120 1.160 0.000 0.248 238 V C 2.075 178.162 176.094 -0.013 0.000 1.055 238 V CA 1.630 63.923 62.300 -0.011 0.000 1.049 238 V CB -0.961 30.854 31.823 -0.013 0.000 0.662 238 V HN 0.004 nan 8.190 nan 0.000 0.455 239 L N -0.382 120.834 121.223 -0.010 0.000 2.141 239 L HA -0.157 4.879 4.340 1.160 0.000 0.209 239 L C 2.577 179.445 176.870 -0.003 0.000 1.094 239 L CA 1.617 56.451 54.840 -0.011 0.000 0.763 239 L CB -0.647 41.407 42.059 -0.007 0.000 0.908 239 L HN 0.395 nan 8.230 nan 0.000 0.437 240 Q N 0.811 120.613 119.800 0.003 0.000 2.084 240 Q HA -0.182 4.854 4.340 1.160 0.000 0.202 240 Q C 2.263 178.268 176.000 0.008 0.000 0.978 240 Q CA 1.666 57.477 55.803 0.013 0.000 0.844 240 Q CB -0.055 28.690 28.738 0.012 0.000 0.898 240 Q HN 0.279 nan 8.270 nan 0.000 0.426 241 R N -0.335 120.164 120.500 -0.002 0.000 2.091 241 R HA -0.129 4.908 4.340 1.160 0.000 0.238 241 R C 2.370 178.657 176.300 -0.022 0.000 1.136 241 R CA 1.736 57.831 56.100 -0.009 0.000 0.959 241 R CB -0.520 29.772 30.300 -0.014 0.000 0.856 241 R HN 0.366 nan 8.270 nan 0.000 0.437 242 I N 0.117 120.668 120.570 -0.032 0.000 2.202 242 I HA -0.236 4.631 4.170 1.160 0.000 0.242 242 I C 2.335 178.402 176.117 -0.083 0.000 1.091 242 I CA 0.972 62.237 61.300 -0.059 0.000 1.368 242 I CB -0.275 37.690 38.000 -0.060 0.000 1.058 242 I HN -0.024 nan 8.210 nan 0.000 0.410 243 V N 1.045 120.930 119.914 -0.047 0.000 2.324 243 V HA -0.334 4.482 4.120 1.160 0.000 0.250 243 V C 2.070 178.167 176.094 0.006 0.000 1.060 243 V CA 2.106 64.392 62.300 -0.024 0.000 1.042 243 V CB -0.663 31.215 31.823 0.093 0.000 0.650 243 V HN 0.425 nan 8.190 nan 0.000 0.450 244 D N -0.331 120.088 120.400 0.031 0.000 2.144 244 D HA -0.113 5.223 4.640 1.160 0.000 0.199 244 D C 2.097 178.400 176.300 0.005 0.000 0.984 244 D CA 1.029 55.058 54.000 0.050 0.000 0.834 244 D CB -0.114 40.706 40.800 0.033 0.000 0.955 244 D HN 0.292 nan 8.370 nan 0.000 0.465 245 I N 0.784 121.327 120.570 -0.046 0.000 2.202 245 I HA -0.180 4.686 4.170 1.160 0.000 0.242 245 I C 2.574 178.619 176.117 -0.121 0.000 1.091 245 I CA 0.656 61.915 61.300 -0.067 0.000 1.368 245 I CB -1.002 36.953 38.000 -0.076 0.000 1.058 245 I HN 0.054 nan 8.210 nan 0.000 0.410 246 L N -0.534 120.544 121.223 -0.240 0.000 2.043 246 L HA -0.263 4.773 4.340 1.160 0.000 0.212 246 L C 2.169 178.784 176.870 -0.425 0.000 1.075 246 L CA 1.704 56.285 54.840 -0.432 0.000 0.752 246 L CB -0.636 40.986 42.059 -0.728 0.000 0.891 246 L HN 0.221 nan 8.230 nan 0.000 0.432 247 Y N -0.621 119.675 120.300 -0.007 0.000 2.457 247 Y HA 0.356 5.604 4.550 1.164 0.000 0.263 247 Y C 1.271 177.174 175.900 0.006 0.000 1.164 247 Y CA -0.695 57.407 58.100 0.003 0.000 1.274 247 Y CB -0.705 37.755 38.460 0.001 0.000 1.097 247 Y HN -0.014 nan 8.280 nan 0.000 0.523 248 A N 1.012 123.887 122.820 0.091 0.000 2.498 248 A HA 0.388 5.404 4.320 1.160 0.000 0.239 248 A C 0.890 178.508 177.584 0.057 0.000 1.068 248 A CA 0.393 52.467 52.037 0.061 0.000 0.766 248 A CB -0.155 18.859 19.000 0.024 0.000 1.003 248 A HN 0.348 nan 8.150 nan 0.000 0.497 249 T N 0.000 114.585 114.554 0.051 0.000 0.000 249 T HA 0.000 5.046 4.350 1.160 0.000 0.000 249 T CA 0.000 62.127 62.100 0.045 0.000 0.000 249 T CB 0.000 68.895 68.868 0.045 0.000 0.000 249 T HN 0.000 nan 8.240 nan 0.000 0.000