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 1cd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQLTKNQXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX RKKRDEIEAG KSYCSRRFGG ATCDDKSAQI YARFDKNDWR DATA SEQUENCE IQPAEFYRFH DAEVNTFGYF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 2 E N 2.634 122.792 120.200 -0.069 0.000 2.413 2 E HA 0.149 4.498 4.350 -0.000 0.000 0.263 2 E C -0.409 176.222 176.600 0.052 0.000 1.015 2 E CA 0.397 56.805 56.400 0.013 0.000 0.916 2 E CB 0.638 30.390 29.700 0.086 0.000 0.947 2 E HN 0.365 nan 8.360 nan 0.000 0.440 3 Q N 0.704 120.583 119.800 0.131 0.000 2.207 3 Q HA 0.703 5.043 4.340 -0.000 0.000 0.237 3 Q C -1.050 175.167 176.000 0.363 0.000 0.998 3 Q CA -0.938 54.951 55.803 0.142 0.000 0.951 3 Q CB 1.265 29.989 28.738 -0.023 0.000 1.213 3 Q HN 0.423 nan 8.270 nan 0.000 0.499 4 L N -3.192 118.313 121.223 0.470 0.000 2.830 4 L HA 0.385 4.725 4.340 -0.000 0.000 0.259 4 L C -0.153 176.947 176.870 0.384 0.000 0.926 4 L CA -0.977 54.159 54.840 0.494 0.000 0.993 4 L CB 0.457 42.824 42.059 0.512 0.000 1.589 4 L HN 0.673 nan 8.230 nan 0.000 0.460 5 T N -1.009 113.706 114.554 0.268 0.000 2.885 5 T HA 0.615 4.965 4.350 -0.000 0.000 0.356 5 T C 0.157 174.868 174.700 0.017 0.000 1.137 5 T CA -0.199 61.918 62.100 0.029 0.000 1.014 5 T CB 0.511 69.247 68.868 -0.221 0.000 1.410 5 T HN 0.678 nan 8.240 nan 0.000 0.532 6 K N 1.407 121.732 120.400 -0.125 0.000 2.395 6 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 6 K C 0.413 176.888 176.600 -0.208 0.000 0.973 6 K CA -0.836 55.375 56.287 -0.127 0.000 0.828 6 K CB 1.568 34.018 32.500 -0.083 0.000 1.272 6 K HN 0.871 nan 8.250 nan 0.000 0.439 7 N N 0.957 119.594 118.700 -0.104 0.000 2.179 7 N HA -0.141 4.599 4.740 -0.000 0.000 0.219 7 N C 0.114 175.601 175.510 -0.039 0.000 1.352 7 N CA 0.078 53.100 53.050 -0.048 0.000 0.856 7 N CB 0.383 38.870 38.487 0.000 0.000 1.040 7 N HN 0.407 nan 8.380 nan 0.000 0.436 62 K N 1.780 122.178 120.400 -0.005 0.000 2.097 62 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 62 K C 1.861 178.458 176.600 -0.004 0.000 1.049 62 K CA 1.886 58.171 56.287 -0.005 0.000 0.933 62 K CB -0.006 32.490 32.500 -0.006 0.000 0.717 62 K HN 0.086 nan 8.250 nan 0.000 0.442 63 K N 0.760 121.157 120.400 -0.005 0.000 2.057 63 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 63 K C 2.363 178.962 176.600 -0.002 0.000 1.049 63 K CA 1.191 57.475 56.287 -0.004 0.000 0.931 63 K CB -0.114 32.383 32.500 -0.005 0.000 0.714 63 K HN 0.067 nan 8.250 nan 0.000 0.440 64 R N 0.702 121.201 120.500 -0.002 0.000 2.092 64 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 64 R C 1.777 178.078 176.300 0.002 0.000 1.119 64 R CA 1.859 57.959 56.100 -0.000 0.000 0.970 64 R CB -0.414 29.885 30.300 -0.001 0.000 0.864 64 R HN 0.305 nan 8.270 nan 0.000 0.440 65 D N 0.638 121.038 120.400 0.001 0.000 2.144 65 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 65 D C 1.673 177.976 176.300 0.005 0.000 0.984 65 D CA 1.370 55.371 54.000 0.003 0.000 0.834 65 D CB -0.055 40.745 40.800 -0.000 0.000 0.955 65 D HN 0.396 nan 8.370 nan 0.000 0.465 66 E N -0.126 120.075 120.200 0.001 0.000 2.110 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 66 E C 2.454 179.057 176.600 0.006 0.000 0.988 66 E CA 0.608 57.008 56.400 -0.001 0.000 0.804 66 E CB -0.265 29.431 29.700 -0.007 0.000 0.745 66 E HN 0.432 nan 8.360 nan 0.000 0.458 67 I N 0.788 121.363 120.570 0.007 0.000 2.226 67 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 67 I C 2.413 178.545 176.117 0.025 0.000 1.100 67 I CA 1.589 62.897 61.300 0.013 0.000 1.374 67 I CB -0.126 37.879 38.000 0.008 0.000 1.057 67 I HN 0.238 nan 8.210 nan 0.000 0.413 68 E N 0.853 121.068 120.200 0.024 0.000 2.077 68 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 68 E C 2.145 178.776 176.600 0.052 0.000 0.989 68 E CA 1.233 57.653 56.400 0.034 0.000 0.800 68 E CB -0.109 29.606 29.700 0.025 0.000 0.746 68 E HN 0.626 nan 8.360 nan 0.000 0.452 69 A N 0.732 123.579 122.820 0.044 0.000 1.902 69 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 69 A C 2.414 180.051 177.584 0.089 0.000 1.181 69 A CA 1.635 53.706 52.037 0.058 0.000 0.623 69 A CB -1.134 17.884 19.000 0.029 0.000 0.818 69 A HN 0.449 nan 8.150 nan 0.000 0.443 70 G N -0.340 108.500 108.800 0.066 0.000 2.422 70 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 70 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 70 G C 1.630 176.619 174.900 0.148 0.000 1.146 70 G CA 1.213 46.366 45.100 0.088 0.000 0.769 70 G HN 0.598 nan 8.290 nan 0.000 0.547 71 K N 0.453 120.916 120.400 0.105 0.000 2.057 71 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 71 K C 2.636 179.310 176.600 0.123 0.000 1.049 71 K CA 1.496 57.841 56.287 0.096 0.000 0.931 71 K CB -0.180 32.360 32.500 0.067 0.000 0.714 71 K HN 0.273 nan 8.250 nan 0.000 0.440 72 S N 0.088 115.875 115.700 0.145 0.000 2.383 72 S HA -0.161 4.308 4.470 -0.000 0.000 0.227 72 S C 1.584 176.288 174.600 0.173 0.000 1.026 72 S CA 1.124 59.429 58.200 0.174 0.000 0.981 72 S CB -0.471 62.834 63.200 0.176 0.000 0.818 72 S HN 0.438 nan 8.310 nan 0.000 0.472 73 Y N 1.253 121.590 120.300 0.061 0.000 2.224 73 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 73 Y C 2.687 178.616 175.900 0.049 0.000 1.146 73 Y CA 0.870 58.998 58.100 0.047 0.000 1.182 73 Y CB -0.846 37.635 38.460 0.035 0.000 0.983 73 Y HN 0.371 nan 8.280 nan 0.000 0.524 74 C N -0.926 118.432 119.300 0.097 0.000 2.429 74 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 74 C C 3.103 178.093 174.990 -0.001 0.000 1.262 74 C CA 1.833 60.868 59.018 0.028 0.000 1.733 74 C CB -1.589 26.200 27.740 0.082 0.000 2.010 74 C HN 0.701 nan 8.230 nan 0.000 0.483 75 S N 0.661 116.378 115.700 0.028 0.000 2.368 75 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 75 S C 2.026 176.635 174.600 0.014 0.000 1.029 75 S CA 1.802 60.032 58.200 0.050 0.000 0.988 75 S CB -0.399 62.831 63.200 0.051 0.000 0.838 75 S HN 0.831 nan 8.310 nan 0.000 0.462 76 R N 1.294 121.743 120.500 -0.086 0.000 2.096 76 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 76 R C 2.369 178.578 176.300 -0.151 0.000 1.127 76 R CA 1.525 57.537 56.100 -0.148 0.000 0.968 76 R CB -0.792 29.407 30.300 -0.169 0.000 0.861 76 R HN 0.304 nan 8.270 nan 0.000 0.440 77 R N -0.425 119.958 120.500 -0.196 0.000 2.091 77 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 77 R C 1.855 178.134 176.300 -0.034 0.000 1.136 77 R CA 1.842 57.847 56.100 -0.159 0.000 0.959 77 R CB -0.324 29.868 30.300 -0.179 0.000 0.856 77 R HN 0.379 nan 8.270 nan 0.000 0.437 78 F N 0.010 119.894 119.950 -0.110 0.000 2.163 78 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 78 F C 1.992 177.749 175.800 -0.072 0.000 1.094 78 F CA 1.723 59.683 58.000 -0.068 0.000 1.290 78 F CB -0.471 38.502 39.000 -0.045 0.000 1.017 78 F HN 0.066 nan 8.300 nan 0.000 0.483 79 G N -1.203 107.602 108.800 0.008 0.000 2.534 79 G HA2 0.289 4.248 3.960 -0.000 0.000 0.217 79 G HA3 0.289 4.248 3.960 -0.000 0.000 0.217 79 G C 1.228 176.061 174.900 -0.112 0.000 1.128 79 G CA 0.733 45.772 45.100 -0.102 0.000 0.784 79 G HN 0.872 nan 8.290 nan 0.000 0.542 80 G N -1.105 107.630 108.800 -0.107 0.000 2.650 80 G HA2 0.432 4.392 3.960 -0.000 0.000 0.193 80 G HA3 0.432 4.392 3.960 -0.000 0.000 0.193 80 G C -0.059 174.803 174.900 -0.064 0.000 2.403 80 G CA 0.386 45.468 45.100 -0.030 0.000 1.493 80 G HN 1.590 nan 8.290 nan 0.000 0.459 81 A N -0.644 122.109 122.820 -0.113 0.000 2.547 81 A HA 0.832 5.151 4.320 -0.000 0.000 0.298 81 A C 0.398 177.899 177.584 -0.139 0.000 1.062 81 A CA 0.977 52.945 52.037 -0.115 0.000 0.748 81 A CB 0.228 19.189 19.000 -0.065 0.000 1.288 81 A HN 2.313 nan 8.150 nan 0.000 0.396 82 T N -0.779 113.713 114.554 -0.104 0.000 0.541 82 T HA 0.043 4.393 4.350 -0.000 0.000 0.774 82 T C 0.456 175.119 174.700 -0.061 0.000 0.992 82 T CA 0.834 62.901 62.100 -0.055 0.000 4.077 82 T CB -1.793 67.052 68.868 -0.038 0.000 2.303 82 T HN 2.833 nan 8.240 nan 0.000 0.398 83 C N -1.587 117.714 119.300 0.003 0.000 2.801 83 C HA 0.530 4.990 4.460 -0.000 0.000 0.352 83 C C -0.634 174.419 174.990 0.106 0.000 1.122 83 C CA -0.766 58.297 59.018 0.075 0.000 1.062 83 C CB -0.004 27.824 27.740 0.147 0.000 1.367 83 C HN 1.398 nan 8.230 nan 0.000 0.544 84 D N 1.180 121.646 120.400 0.110 0.000 2.443 84 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 84 D C 1.047 177.386 176.300 0.064 0.000 1.136 84 D CA 1.102 55.135 54.000 0.056 0.000 0.879 84 D CB 0.937 41.753 40.800 0.026 0.000 1.195 84 D HN 0.771 nan 8.370 nan 0.000 0.443 85 D N 2.557 122.979 120.400 0.037 0.000 2.380 85 D HA -0.330 4.310 4.640 -0.000 0.000 0.198 85 D C 1.434 177.739 176.300 0.008 0.000 1.027 85 D CA 2.127 56.145 54.000 0.031 0.000 0.880 85 D CB 0.135 40.943 40.800 0.013 0.000 1.064 85 D HN 0.386 nan 8.370 nan 0.000 0.465 86 K N -0.067 120.323 120.400 -0.017 0.000 2.071 86 K HA -0.227 4.093 4.320 -0.000 0.000 0.217 86 K C 2.481 179.016 176.600 -0.109 0.000 1.054 86 K CA 1.872 58.130 56.287 -0.048 0.000 0.937 86 K CB -1.064 31.409 32.500 -0.046 0.000 0.719 86 K HN 0.495 nan 8.250 nan 0.000 0.454 87 S N 1.099 116.717 115.700 -0.136 0.000 2.344 87 S HA -0.153 4.317 4.470 -0.000 0.000 0.217 87 S C 2.348 176.627 174.600 -0.534 0.000 1.033 87 S CA 1.536 59.500 58.200 -0.392 0.000 1.017 87 S CB -0.663 62.396 63.200 -0.236 0.000 0.941 87 S HN 0.347 nan 8.310 nan 0.000 0.430 88 A N 2.298 125.101 122.820 -0.029 0.000 1.969 88 A HA -0.341 3.979 4.320 -0.000 0.000 0.223 88 A C 2.324 179.978 177.584 0.118 0.000 1.218 88 A CA 2.474 54.678 52.037 0.277 0.000 0.667 88 A CB -1.293 17.838 19.000 0.219 0.000 0.826 88 A HN 0.852 nan 8.150 nan 0.000 0.472 89 Q N -0.403 119.400 119.800 0.004 0.000 2.050 89 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 89 Q C 2.033 178.023 176.000 -0.017 0.000 0.980 89 Q CA 1.655 57.463 55.803 0.007 0.000 0.840 89 Q CB -0.497 28.232 28.738 -0.014 0.000 0.898 89 Q HN 0.782 nan 8.270 nan 0.000 0.424 90 I N -0.247 120.243 120.570 -0.133 0.000 2.286 90 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 90 I C 1.815 177.916 176.117 -0.026 0.000 1.115 90 I CA 1.342 62.563 61.300 -0.132 0.000 1.392 90 I CB -0.506 37.333 38.000 -0.267 0.000 1.065 90 I HN 0.195 nan 8.210 nan 0.000 0.418 91 Y N 1.178 121.532 120.300 0.091 0.000 2.274 91 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 91 Y C 2.762 178.742 175.900 0.134 0.000 1.145 91 Y CA 0.477 58.641 58.100 0.107 0.000 1.203 91 Y CB -0.318 38.180 38.460 0.063 0.000 0.984 91 Y HN 0.160 nan 8.280 nan 0.000 0.533 92 A N 0.533 123.488 122.820 0.226 0.000 1.858 92 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 92 A C 2.169 179.828 177.584 0.125 0.000 1.190 92 A CA 1.645 53.772 52.037 0.149 0.000 0.617 92 A CB -0.680 18.378 19.000 0.096 0.000 0.827 92 A HN 0.372 nan 8.150 nan 0.000 0.443 93 R N -1.689 118.881 120.500 0.115 0.000 2.103 93 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 93 R C 0.594 176.969 176.300 0.125 0.000 1.142 93 R CA 0.878 57.035 56.100 0.095 0.000 0.960 93 R CB -0.515 29.832 30.300 0.079 0.000 0.858 93 R HN 0.476 nan 8.270 nan 0.000 0.439 94 F N 2.296 122.292 119.950 0.078 0.000 2.579 94 F HA -0.147 4.380 4.527 -0.000 0.000 0.397 94 F C -0.303 175.529 175.800 0.053 0.000 1.027 94 F CA 0.007 58.060 58.000 0.088 0.000 1.217 94 F CB 0.101 39.181 39.000 0.133 0.000 0.986 94 F HN 0.017 nan 8.300 nan 0.000 0.551 95 D N 5.529 125.564 120.400 -0.608 0.000 2.373 95 D HA 0.208 4.847 4.640 -0.000 0.000 0.227 95 D C 0.609 176.352 176.300 -0.929 0.000 1.091 95 D CA -0.590 53.004 54.000 -0.676 0.000 0.840 95 D CB 0.952 41.587 40.800 -0.274 0.000 1.060 95 D HN 0.633 nan 8.370 nan 0.000 0.502 96 K N 2.400 122.211 120.400 -0.982 0.000 2.366 96 K HA -0.182 4.138 4.320 -0.000 0.000 0.202 96 K C 0.773 177.344 176.600 -0.047 0.000 1.045 96 K CA 0.916 56.944 56.287 -0.432 0.000 0.934 96 K CB -0.087 32.287 32.500 -0.210 0.000 0.746 96 K HN 0.451 nan 8.250 nan 0.000 0.470 97 N N 0.530 119.127 118.700 -0.173 0.000 2.348 97 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 97 N C -0.290 174.982 175.510 -0.398 0.000 1.094 97 N CA 0.079 52.966 53.050 -0.272 0.000 0.885 97 N CB 0.329 38.607 38.487 -0.347 0.000 1.065 97 N HN 0.101 nan 8.380 nan 0.000 0.472 98 D N 0.384 120.699 120.400 -0.142 0.000 2.363 98 D HA -0.014 4.626 4.640 -0.000 0.000 0.263 98 D C 0.678 177.123 176.300 0.242 0.000 1.258 98 D CA -0.017 53.953 54.000 -0.051 0.000 0.907 98 D CB 0.278 41.101 40.800 0.037 0.000 1.107 98 D HN 0.199 nan 8.370 nan 0.000 0.495 99 W N 3.306 124.651 121.300 0.075 0.000 2.425 99 W HA -0.101 4.559 4.660 -0.000 0.000 0.277 99 W C 1.044 177.616 176.519 0.088 0.000 1.231 99 W CA -0.497 56.895 57.345 0.078 0.000 1.248 99 W CB 0.090 29.582 29.460 0.052 0.000 1.117 99 W HN 0.145 nan 8.180 nan 0.000 0.568 100 R N 1.163 121.852 120.500 0.315 0.000 2.679 100 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 100 R C -0.187 176.247 176.300 0.224 0.000 1.044 100 R CA -0.284 55.949 56.100 0.221 0.000 1.105 100 R CB 0.194 30.590 30.300 0.159 0.000 0.989 100 R HN -0.019 nan 8.270 nan 0.000 0.447 101 I N 3.443 124.127 120.570 0.190 0.000 2.818 101 I HA -0.146 4.024 4.170 -0.000 0.000 0.285 101 I C 0.856 177.136 176.117 0.271 0.000 1.160 101 I CA 0.649 62.072 61.300 0.205 0.000 1.370 101 I CB -0.390 37.727 38.000 0.195 0.000 1.440 101 I HN 0.374 nan 8.210 nan 0.000 0.555 102 Q N 8.802 128.777 119.800 0.292 0.000 2.318 102 Q HA 0.219 4.559 4.340 -0.000 0.000 0.222 102 Q C -1.634 174.615 176.000 0.415 0.000 1.003 102 Q CA -1.542 54.453 55.803 0.320 0.000 0.936 102 Q CB 0.479 29.459 28.738 0.404 0.000 1.204 102 Q HN 0.338 nan 8.270 nan 0.000 0.524 103 P HA 0.067 nan 4.420 nan 0.000 0.232 103 P C 0.640 178.169 177.300 0.380 0.000 1.170 103 P CA 0.786 64.050 63.100 0.273 0.000 0.824 103 P CB 0.109 31.802 31.700 -0.012 0.000 0.896 104 A N 0.421 123.417 122.820 0.294 0.000 2.178 104 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 104 A C 2.061 179.868 177.584 0.372 0.000 1.157 104 A CA 1.133 53.379 52.037 0.348 0.000 0.689 104 A CB -1.297 17.920 19.000 0.362 0.000 0.787 104 A HN 0.162 nan 8.150 nan 0.000 0.465 105 E N -1.478 118.912 120.200 0.317 0.000 2.478 105 E HA -0.006 4.344 4.350 -0.000 0.000 0.198 105 E C -0.839 175.868 176.600 0.179 0.000 1.046 105 E CA 0.028 56.525 56.400 0.161 0.000 0.870 105 E CB 0.029 29.744 29.700 0.026 0.000 0.818 105 E HN 0.606 nan 8.360 nan 0.000 0.527 106 F N 0.558 120.639 119.950 0.219 0.000 2.458 106 F HA 0.376 4.903 4.527 -0.000 0.000 0.336 106 F C -0.401 175.604 175.800 0.342 0.000 1.114 106 F CA -1.031 57.064 58.000 0.158 0.000 0.987 106 F CB 0.988 40.045 39.000 0.095 0.000 1.130 106 F HN -0.113 nan 8.300 nan 0.000 0.458 107 Y N -0.109 120.352 120.300 0.267 0.000 2.721 107 Y HA 0.599 5.149 4.550 -0.000 0.000 0.357 107 Y C -1.871 174.126 175.900 0.161 0.000 1.183 107 Y CA -2.033 56.218 58.100 0.252 0.000 1.231 107 Y CB 1.048 39.665 38.460 0.262 0.000 1.390 107 Y HN 0.555 nan 8.280 nan 0.000 0.488 108 R N 2.807 123.499 120.500 0.320 0.000 2.437 108 R HA 0.512 4.852 4.340 -0.000 0.000 0.310 108 R C -1.644 174.728 176.300 0.120 0.000 0.955 108 R CA -0.797 55.359 56.100 0.093 0.000 0.851 108 R CB 2.326 32.613 30.300 -0.022 0.000 1.161 108 R HN 0.723 nan 8.270 nan 0.000 0.446 109 F N 2.881 122.832 119.950 0.001 0.000 2.456 109 F HA 0.197 4.723 4.527 -0.000 0.000 0.358 109 F C -0.246 175.448 175.800 -0.176 0.000 1.095 109 F CA -0.131 57.898 58.000 0.048 0.000 1.216 109 F CB 0.565 39.626 39.000 0.102 0.000 1.125 109 F HN 0.498 nan 8.300 nan 0.000 0.549 110 H N 3.570 122.551 119.070 -0.147 0.000 2.489 110 H HA 0.297 4.853 4.556 -0.000 0.000 0.343 110 H C -1.303 174.043 175.328 0.029 0.000 1.086 110 H CA -0.790 55.277 56.048 0.032 0.000 1.198 110 H CB 1.538 31.278 29.762 -0.036 0.000 1.490 110 H HN 0.526 nan 8.280 nan 0.000 0.504 111 D N 2.106 122.703 120.400 0.329 0.000 2.389 111 D HA 0.397 5.037 4.640 -0.000 0.000 0.256 111 D C 0.912 177.290 176.300 0.130 0.000 1.239 111 D CA -0.137 54.059 54.000 0.325 0.000 0.925 111 D CB 0.752 41.885 40.800 0.556 0.000 1.145 111 D HN 0.646 nan 8.370 nan 0.000 0.542 112 A N 3.485 126.352 122.820 0.079 0.000 1.900 112 A HA -0.389 3.930 4.320 -0.000 0.000 0.225 112 A C 1.926 179.472 177.584 -0.063 0.000 1.414 112 A CA 2.402 54.438 52.037 -0.001 0.000 0.702 112 A CB -0.900 18.099 19.000 -0.000 0.000 0.845 112 A HN 0.749 nan 8.150 nan 0.000 0.478 113 E N -1.096 119.083 120.200 -0.035 0.000 2.082 113 E HA -0.268 4.082 4.350 -0.000 0.000 0.215 113 E C 2.042 178.524 176.600 -0.197 0.000 1.048 113 E CA 2.618 58.980 56.400 -0.063 0.000 0.869 113 E CB -0.375 29.318 29.700 -0.012 0.000 0.773 113 E HN 0.733 nan 8.360 nan 0.000 0.466 114 V N 1.230 120.918 119.914 -0.378 0.000 2.407 114 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 114 V C 2.072 178.049 176.094 -0.195 0.000 1.055 114 V CA 2.400 64.450 62.300 -0.417 0.000 1.049 114 V CB -0.613 30.832 31.823 -0.630 0.000 0.662 114 V HN 0.353 nan 8.190 nan 0.000 0.455 115 N N 0.652 119.271 118.700 -0.135 0.000 2.069 115 N HA -0.185 4.554 4.740 -0.000 0.000 0.191 115 N C 2.071 177.496 175.510 -0.142 0.000 1.031 115 N CA 2.748 55.747 53.050 -0.085 0.000 0.852 115 N CB -0.441 38.024 38.487 -0.036 0.000 1.018 115 N HN 0.821 nan 8.380 nan 0.000 0.423 116 T N -1.724 112.686 114.554 -0.240 0.000 2.684 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.253 116 T C 2.071 176.500 174.700 -0.452 0.000 1.057 116 T CA 0.919 62.783 62.100 -0.393 0.000 1.162 116 T CB -0.970 67.537 68.868 -0.602 0.000 0.868 116 T HN 0.148 nan 8.240 nan 0.000 0.409 117 F N 1.733 121.565 119.950 -0.196 0.000 2.325 117 F HA 0.293 4.820 4.527 -0.000 0.000 0.299 117 F C 2.346 178.022 175.800 -0.207 0.000 1.090 117 F CA 0.571 58.403 58.000 -0.279 0.000 1.392 117 F CB -0.376 38.284 39.000 -0.567 0.000 1.053 117 F HN 0.570 nan 8.300 nan 0.000 0.521 118 G N -0.050 108.717 108.800 -0.055 0.000 2.157 118 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 118 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 118 G C -0.297 174.664 174.900 0.102 0.000 0.979 118 G CA 0.201 45.312 45.100 0.018 0.000 0.650 118 G HN 0.611 nan 8.290 nan 0.000 0.529 119 Y N -2.184 118.077 120.300 -0.066 0.000 2.348 119 Y HA 0.702 5.252 4.550 -0.000 0.000 0.321 119 Y C -0.013 175.833 175.900 -0.090 0.000 1.163 119 Y CA -3.039 55.015 58.100 -0.075 0.000 1.070 119 Y CB 0.039 38.508 38.460 0.015 0.000 1.250 119 Y HN 0.051 nan 8.280 nan 0.000 0.425 120 F N 0.000 120.075 119.950 0.208 0.000 2.286 120 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 120 F CA 0.000 58.076 58.000 0.127 0.000 1.383 120 F CB 0.000 39.050 39.000 0.083 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574