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 1sbn_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYNVYFL PEGSPVTRDL RYNRVRVFYN DATA SEQUENCE PGTNVVNHVP HVG 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.376 176.600 -0.373 0.000 0.988 8 K CA 0.000 56.135 56.287 -0.254 0.000 0.838 8 K CB 0.000 32.303 32.500 -0.328 0.000 1.064 9 S N 2.277 117.704 115.700 -0.455 0.000 2.568 9 S HA 0.714 5.184 4.470 0.001 0.000 0.302 9 S C -1.341 172.989 174.600 -0.450 0.000 1.082 9 S CA -0.565 57.477 58.200 -0.264 0.000 1.009 9 S CB 0.569 63.742 63.200 -0.045 0.000 1.069 9 S HN 0.399 nan 8.310 nan 0.000 0.500 10 F N 1.960 121.990 119.950 0.133 0.000 2.660 10 F HA 0.362 4.890 4.527 0.001 0.000 0.352 10 F C -1.958 173.920 175.800 0.130 0.000 1.257 10 F CA -2.158 55.937 58.000 0.159 0.000 1.200 10 F CB 0.745 39.886 39.000 0.236 0.000 1.473 10 F HN 0.320 nan 8.300 nan 0.000 0.561 11 P HA -0.093 nan 4.420 nan 0.000 0.229 11 P C 0.647 178.002 177.300 0.092 0.000 1.160 11 P CA 1.050 64.236 63.100 0.145 0.000 0.777 11 P CB 0.317 32.076 31.700 0.098 0.000 0.814 12 E N -0.210 120.037 120.200 0.079 0.000 2.265 12 E HA -0.086 4.265 4.350 0.001 0.000 0.196 12 E C 1.874 178.387 176.600 -0.147 0.000 0.996 12 E CA 0.656 57.029 56.400 -0.045 0.000 0.832 12 E CB -1.147 28.477 29.700 -0.127 0.000 0.756 12 E HN 0.129 nan 8.360 nan 0.000 0.491 13 V N 0.287 120.157 119.914 -0.074 0.000 2.878 13 V HA -0.021 4.099 4.120 0.001 0.000 0.250 13 V C 0.823 176.939 176.094 0.036 0.000 1.075 13 V CA 0.376 62.642 62.300 -0.056 0.000 1.096 13 V CB 0.268 32.136 31.823 0.076 0.000 0.724 13 V HN 0.069 nan 8.190 nan 0.000 0.467 14 V N 1.861 121.816 119.914 0.068 0.000 2.324 14 V HA 0.479 4.600 4.120 0.001 0.000 0.244 14 V C 1.074 177.183 176.094 0.025 0.000 1.144 14 V CA 1.314 63.655 62.300 0.069 0.000 1.158 14 V CB -0.445 31.425 31.823 0.079 0.000 1.254 14 V HN 0.526 nan 8.190 nan 0.000 0.492 15 G N 4.604 113.413 108.800 0.017 0.000 4.302 15 G HA2 0.052 4.012 3.960 0.001 0.000 0.137 15 G HA3 0.052 4.012 3.960 0.001 0.000 0.137 15 G C 0.067 174.966 174.900 -0.002 0.000 1.147 15 G CA -0.683 44.413 45.100 -0.007 0.000 1.041 15 G HN 0.502 nan 8.290 nan 0.000 0.344 16 K N 2.002 122.395 120.400 -0.012 0.000 2.494 16 K HA 0.388 4.709 4.320 0.001 0.000 0.273 16 K C 0.758 177.372 176.600 0.023 0.000 0.970 16 K CA 0.701 56.983 56.287 -0.009 0.000 0.963 16 K CB 0.429 32.911 32.500 -0.030 0.000 0.913 16 K HN 0.510 nan 8.250 nan 0.000 0.502 17 T N -2.262 112.287 114.554 -0.009 0.000 2.771 17 T HA 0.090 4.441 4.350 0.001 0.000 0.290 17 T C 1.491 176.155 174.700 -0.059 0.000 1.005 17 T CA -0.857 61.220 62.100 -0.038 0.000 0.944 17 T CB 0.725 69.554 68.868 -0.066 0.000 1.147 17 T HN 0.231 nan 8.240 nan 0.000 0.534 18 V N 1.340 121.143 119.914 -0.184 0.000 2.343 18 V HA -0.144 3.977 4.120 0.001 0.000 0.247 18 V C 2.543 178.445 176.094 -0.320 0.000 1.051 18 V CA 2.100 64.227 62.300 -0.289 0.000 1.036 18 V CB -0.889 30.593 31.823 -0.569 0.000 0.654 18 V HN 0.863 nan 8.190 nan 0.000 0.451 19 D N -0.195 120.056 120.400 -0.250 0.000 2.178 19 D HA -0.198 4.442 4.640 0.001 0.000 0.201 19 D C 2.204 178.436 176.300 -0.114 0.000 0.980 19 D CA 1.188 55.069 54.000 -0.199 0.000 0.842 19 D CB -0.131 40.580 40.800 -0.149 0.000 0.948 19 D HN 0.583 nan 8.370 nan 0.000 0.472 20 Q N 1.000 120.756 119.800 -0.073 0.000 1.967 20 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 20 Q C 2.483 178.509 176.000 0.042 0.000 0.985 20 Q CA 1.455 57.243 55.803 -0.025 0.000 0.839 20 Q CB -0.305 28.412 28.738 -0.036 0.000 0.906 20 Q HN 0.224 nan 8.270 nan 0.000 0.423 21 A N 1.538 124.421 122.820 0.105 0.000 1.917 21 A HA -0.285 4.036 4.320 0.001 0.000 0.219 21 A C 2.104 179.960 177.584 0.454 0.000 1.182 21 A CA 1.994 54.236 52.037 0.341 0.000 0.633 21 A CB -0.613 18.678 19.000 0.486 0.000 0.819 21 A HN 0.278 nan 8.150 nan 0.000 0.448 22 R N 0.156 120.724 120.500 0.114 0.000 2.082 22 R HA -0.183 4.157 4.340 0.001 0.000 0.234 22 R C 2.042 178.436 176.300 0.157 0.000 1.136 22 R CA 2.334 58.468 56.100 0.057 0.000 0.935 22 R CB -0.838 29.267 30.300 -0.326 0.000 0.842 22 R HN 0.639 nan 8.270 nan 0.000 0.430 23 E N -1.124 119.122 120.200 0.076 0.000 2.065 23 E HA -0.296 4.055 4.350 0.001 0.000 0.201 23 E C 1.688 178.342 176.600 0.090 0.000 1.016 23 E CA 1.788 58.227 56.400 0.064 0.000 0.818 23 E CB -0.412 29.308 29.700 0.032 0.000 0.749 23 E HN 0.413 nan 8.360 nan 0.000 0.453 24 Y N 0.575 120.841 120.300 -0.057 0.000 1.974 24 Y HA -0.344 4.207 4.550 0.001 0.000 0.255 24 Y C 1.999 177.821 175.900 -0.129 0.000 1.125 24 Y CA 2.168 60.145 58.100 -0.205 0.000 1.085 24 Y CB -1.185 37.106 38.460 -0.282 0.000 0.957 24 Y HN 0.075 nan 8.280 nan 0.000 0.484 25 F N 0.396 120.309 119.950 -0.062 0.000 2.082 25 F HA -0.381 4.146 4.527 0.001 0.000 0.298 25 F C 2.587 178.356 175.800 -0.051 0.000 1.091 25 F CA 2.585 60.544 58.000 -0.068 0.000 1.230 25 F CB -1.412 37.634 39.000 0.075 0.000 0.983 25 F HN 0.118 nan 8.300 nan 0.000 0.485 26 T N 0.148 114.802 114.554 0.167 0.000 2.788 26 T HA -0.186 4.165 4.350 0.001 0.000 0.268 26 T C 2.185 176.894 174.700 0.015 0.000 1.044 26 T CA 1.391 63.544 62.100 0.088 0.000 1.139 26 T CB -0.473 68.437 68.868 0.071 0.000 0.867 26 T HN 0.170 nan 8.240 nan 0.000 0.454 27 L N -0.720 120.476 121.223 -0.045 0.000 2.071 27 L HA 0.031 4.372 4.340 0.001 0.000 0.201 27 L C 2.626 179.455 176.870 -0.068 0.000 1.076 27 L CA 1.290 56.107 54.840 -0.038 0.000 0.755 27 L CB -0.268 41.783 42.059 -0.013 0.000 0.915 27 L HN 0.383 nan 8.230 nan 0.000 0.445 28 H N -2.056 116.722 119.070 -0.487 0.000 2.333 28 H HA -0.069 4.487 4.556 0.001 0.000 0.302 28 H C 0.058 174.876 175.328 -0.850 0.000 1.075 28 H CA 0.873 56.440 56.048 -0.803 0.000 1.348 28 H CB 0.391 29.329 29.762 -1.372 0.000 1.393 28 H HN 0.183 nan 8.280 nan 0.000 0.509 29 Y N 0.503 120.825 120.300 0.037 0.000 2.638 29 Y HA 0.193 4.743 4.550 0.001 0.000 0.367 29 Y C -1.793 174.211 175.900 0.174 0.000 1.001 29 Y CA -2.921 55.293 58.100 0.190 0.000 1.133 29 Y CB 0.718 39.458 38.460 0.467 0.000 1.199 29 Y HN 0.175 nan 8.280 nan 0.000 0.642 30 P HA -0.233 nan 4.420 nan 0.000 0.221 30 P C 1.181 178.526 177.300 0.075 0.000 1.145 30 P CA 1.371 64.534 63.100 0.105 0.000 0.795 30 P CB 0.407 32.132 31.700 0.042 0.000 0.775 31 Q N -0.708 119.112 119.800 0.034 0.000 2.364 31 Q HA -0.141 4.200 4.340 0.001 0.000 0.209 31 Q C 0.170 176.073 176.000 -0.161 0.000 0.977 31 Q CA 1.146 56.867 55.803 -0.137 0.000 0.885 31 Q CB -1.176 27.362 28.738 -0.333 0.000 0.941 31 Q HN 0.317 nan 8.270 nan 0.000 0.464 32 Y N 0.868 121.224 120.300 0.094 0.000 2.457 32 Y HA 0.353 4.904 4.550 0.001 0.000 0.333 32 Y C 0.057 175.903 175.900 -0.090 0.000 1.119 32 Y CA -1.471 56.634 58.100 0.007 0.000 1.143 32 Y CB 1.159 39.611 38.460 -0.014 0.000 1.230 32 Y HN -0.001 nan 8.280 nan 0.000 0.469 33 N N 1.777 120.523 118.700 0.076 0.000 2.437 33 N HA 0.443 5.184 4.740 0.001 0.000 0.243 33 N C -1.598 173.717 175.510 -0.325 0.000 1.041 33 N CA -0.409 52.569 53.050 -0.119 0.000 0.940 33 N CB 0.511 38.998 38.487 0.001 0.000 1.133 33 N HN 0.428 nan 8.380 nan 0.000 0.506 34 V N 1.804 121.386 119.914 -0.553 0.000 2.472 34 V HA 0.514 4.635 4.120 0.001 0.000 0.290 34 V C -0.943 174.567 176.094 -0.974 0.000 1.037 34 V CA -0.719 61.119 62.300 -0.771 0.000 0.908 34 V CB 0.459 31.806 31.823 -0.794 0.000 0.985 34 V HN 0.435 nan 8.190 nan 0.000 0.454 35 Y N 2.993 122.926 120.300 -0.611 0.000 2.425 35 Y HA 0.740 5.290 4.550 0.001 0.000 0.344 35 Y C -0.668 174.833 175.900 -0.665 0.000 0.969 35 Y CA -0.894 56.958 58.100 -0.413 0.000 1.052 35 Y CB 2.230 40.503 38.460 -0.311 0.000 1.215 35 Y HN 0.594 nan 8.280 nan 0.000 0.451 36 F N 4.097 124.058 119.950 0.019 0.000 2.426 36 F HA 0.712 5.239 4.527 0.001 0.000 0.348 36 F C -0.667 175.152 175.800 0.032 0.000 1.124 36 F CA -0.724 57.334 58.000 0.097 0.000 1.008 36 F CB 1.012 40.164 39.000 0.253 0.000 1.139 36 F HN 0.156 nan 8.300 nan 0.000 0.452 37 L N 3.882 124.962 121.223 -0.238 0.000 2.424 37 L HA 0.560 4.901 4.340 0.001 0.000 0.258 37 L C -2.743 173.712 176.870 -0.692 0.000 0.995 37 L CA -2.522 52.069 54.840 -0.416 0.000 0.821 37 L CB 2.432 44.314 42.059 -0.294 0.000 1.383 37 L HN 0.270 nan 8.230 nan 0.000 0.410 38 P HA -0.030 nan 4.420 nan 0.000 0.262 38 P C -0.697 176.596 177.300 -0.011 0.000 1.199 38 P CA -0.128 62.766 63.100 -0.344 0.000 0.763 38 P CB 0.258 31.881 31.700 -0.129 0.000 0.790 39 E N 3.701 123.937 120.200 0.061 0.000 2.608 39 E HA -0.017 4.333 4.350 0.001 0.000 0.259 39 E C 0.915 177.486 176.600 -0.048 0.000 0.951 39 E CA 0.551 57.013 56.400 0.103 0.000 0.945 39 E CB -0.629 29.206 29.700 0.224 0.000 0.916 39 E HN 0.764 nan 8.360 nan 0.000 0.477 40 G N 3.048 111.705 108.800 -0.238 0.000 2.175 40 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 40 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 40 G C 0.220 175.051 174.900 -0.115 0.000 0.982 40 G CA 0.161 45.136 45.100 -0.208 0.000 0.641 40 G HN 0.643 nan 8.290 nan 0.000 0.527 41 S N 2.140 117.833 115.700 -0.012 0.000 2.563 41 S HA 0.445 4.916 4.470 0.001 0.000 0.284 41 S C -1.682 172.926 174.600 0.013 0.000 1.331 41 S CA -0.048 58.167 58.200 0.026 0.000 1.047 41 S CB 1.001 64.250 63.200 0.082 0.000 0.859 41 S HN 0.403 nan 8.310 nan 0.000 0.514 42 P HA 0.434 nan 4.420 nan 0.000 0.284 42 P C -0.881 176.415 177.300 -0.007 0.000 1.253 42 P CA -0.535 62.553 63.100 -0.019 0.000 0.800 42 P CB 0.707 32.391 31.700 -0.027 0.000 0.961 43 V N -1.094 118.813 119.914 -0.011 0.000 3.167 43 V HA 0.743 4.864 4.120 0.001 0.000 0.310 43 V C -0.044 176.025 176.094 -0.042 0.000 1.207 43 V CA -1.114 61.170 62.300 -0.027 0.000 1.059 43 V CB 1.178 32.999 31.823 -0.003 0.000 1.079 43 V HN 0.621 nan 8.190 nan 0.000 0.446 44 T N 0.171 114.687 114.554 -0.064 0.000 2.916 44 T HA 0.339 4.689 4.350 0.001 0.000 0.303 44 T C 0.431 175.100 174.700 -0.051 0.000 1.025 44 T CA -0.432 61.632 62.100 -0.060 0.000 1.142 44 T CB 0.443 69.265 68.868 -0.078 0.000 0.947 44 T HN 0.711 nan 8.240 nan 0.000 0.544 45 R N 2.636 123.113 120.500 -0.039 0.000 3.732 45 R HA 0.203 4.544 4.340 0.001 0.000 0.258 45 R C -0.019 176.260 176.300 -0.035 0.000 1.661 45 R CA -0.397 55.683 56.100 -0.033 0.000 1.424 45 R CB -1.217 29.068 30.300 -0.025 0.000 1.308 45 R HN 0.850 nan 8.270 nan 0.000 0.634 46 D N -0.979 119.394 120.400 -0.045 0.000 2.440 46 D HA 0.269 4.910 4.640 0.001 0.000 0.258 46 D C -0.050 176.207 176.300 -0.073 0.000 1.092 46 D CA -0.678 53.294 54.000 -0.045 0.000 1.016 46 D CB 1.298 42.074 40.800 -0.040 0.000 1.141 46 D HN -0.094 nan 8.370 nan 0.000 0.552 47 L N -0.030 121.139 121.223 -0.089 0.000 2.313 47 L HA 0.481 4.822 4.340 0.001 0.000 0.283 47 L C 0.047 176.780 176.870 -0.228 0.000 1.013 47 L CA -0.719 53.998 54.840 -0.205 0.000 0.816 47 L CB 1.226 43.113 42.059 -0.287 0.000 1.236 47 L HN 0.197 nan 8.230 nan 0.000 0.419 48 R N 2.692 123.042 120.500 -0.249 0.000 2.513 48 R HA 0.253 4.594 4.340 0.001 0.000 0.301 48 R C -0.553 175.658 176.300 -0.149 0.000 0.968 48 R CA -0.626 55.412 56.100 -0.103 0.000 0.872 48 R CB 1.855 32.149 30.300 -0.010 0.000 1.177 48 R HN 0.480 nan 8.270 nan 0.000 0.444 49 Y N 0.968 121.324 120.300 0.093 0.000 2.519 49 Y HA -0.065 4.486 4.550 0.001 0.000 0.287 49 Y C 1.638 177.669 175.900 0.218 0.000 1.128 49 Y CA 1.057 59.234 58.100 0.129 0.000 1.282 49 Y CB 0.090 38.607 38.460 0.096 0.000 1.027 49 Y HN 0.657 nan 8.280 nan 0.000 0.551 50 N N -0.419 118.464 118.700 0.305 0.000 2.203 50 N HA 0.061 4.802 4.740 0.001 0.000 0.207 50 N C 0.330 176.039 175.510 0.331 0.000 1.130 50 N CA -0.354 52.909 53.050 0.355 0.000 0.861 50 N CB 0.317 38.917 38.487 0.188 0.000 1.005 50 N HN -0.012 nan 8.380 nan 0.000 0.507 51 R N 1.045 121.655 120.500 0.184 0.000 2.338 51 R HA 0.484 4.824 4.340 0.001 0.000 0.317 51 R C -1.605 174.651 176.300 -0.073 0.000 0.968 51 R CA -0.574 55.571 56.100 0.074 0.000 0.849 51 R CB 1.207 31.543 30.300 0.060 0.000 1.128 51 R HN -0.031 nan 8.270 nan 0.000 0.448 52 V N 5.313 125.104 119.914 -0.205 0.000 2.487 52 V HA 0.492 4.612 4.120 0.001 0.000 0.298 52 V C -0.264 175.575 176.094 -0.426 0.000 1.028 52 V CA -0.829 61.228 62.300 -0.404 0.000 0.860 52 V CB 1.787 33.167 31.823 -0.739 0.000 0.991 52 V HN 0.776 nan 8.190 nan 0.000 0.427 53 R N 3.095 123.342 120.500 -0.421 0.000 2.310 53 R HA 0.705 5.046 4.340 0.001 0.000 0.324 53 R C -1.363 174.532 176.300 -0.675 0.000 0.955 53 R CA -0.508 55.270 56.100 -0.536 0.000 0.830 53 R CB 2.103 32.104 30.300 -0.498 0.000 1.154 53 R HN 0.544 nan 8.270 nan 0.000 0.458 54 V N 5.126 124.581 119.914 -0.765 0.000 2.334 54 V HA 0.373 4.493 4.120 0.001 0.000 0.281 54 V C -0.605 175.209 176.094 -0.467 0.000 1.016 54 V CA -0.728 61.261 62.300 -0.518 0.000 0.832 54 V CB 0.811 32.347 31.823 -0.478 0.000 0.999 54 V HN 0.538 nan 8.190 nan 0.000 0.439 55 F N 5.843 125.798 119.950 0.008 0.000 2.411 55 F HA 0.652 5.180 4.527 0.001 0.000 0.350 55 F C 0.152 176.080 175.800 0.214 0.000 1.114 55 F CA -0.454 57.556 58.000 0.017 0.000 1.135 55 F CB 0.830 39.805 39.000 -0.042 0.000 1.120 55 F HN 0.609 nan 8.300 nan 0.000 0.495 56 Y N 0.174 120.669 120.300 0.326 0.000 2.633 56 Y HA 0.586 5.136 4.550 0.001 0.000 0.339 56 Y C -1.184 174.837 175.900 0.201 0.000 1.045 56 Y CA -2.289 55.953 58.100 0.236 0.000 1.098 56 Y CB 0.835 39.406 38.460 0.185 0.000 1.296 56 Y HN 0.520 nan 8.280 nan 0.000 0.494 57 N N 1.656 120.620 118.700 0.441 0.000 2.419 57 N HA 0.503 5.244 4.740 0.001 0.000 0.277 57 N C -2.978 172.742 175.510 0.349 0.000 1.006 57 N CA -2.326 50.900 53.050 0.293 0.000 0.923 57 N CB 1.296 39.880 38.487 0.162 0.000 1.140 57 N HN 0.341 nan 8.380 nan 0.000 0.488 58 P HA 0.201 nan 4.420 nan 0.000 0.275 58 P C 0.475 177.851 177.300 0.127 0.000 1.276 58 P CA 0.347 63.587 63.100 0.233 0.000 0.782 58 P CB 0.880 32.688 31.700 0.181 0.000 0.851 59 G N 3.495 112.348 108.800 0.088 0.000 2.472 59 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 59 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 59 G C 1.176 176.094 174.900 0.030 0.000 2.125 59 G CA 0.237 45.365 45.100 0.046 0.000 1.637 59 G HN 0.330 nan 8.290 nan 0.000 0.548 60 T N 1.532 116.113 114.554 0.044 0.000 2.848 60 T HA -0.137 4.213 4.350 0.001 0.000 0.269 60 T C 1.368 176.084 174.700 0.026 0.000 1.081 60 T CA 1.681 63.802 62.100 0.034 0.000 1.125 60 T CB -0.488 68.408 68.868 0.046 0.000 0.848 60 T HN 0.967 nan 8.240 nan 0.000 0.503 61 N N 0.506 119.227 118.700 0.035 0.000 2.608 61 N HA -0.152 4.588 4.740 0.001 0.000 0.246 61 N C -0.626 174.856 175.510 -0.046 0.000 1.162 61 N CA 0.606 53.623 53.050 -0.056 0.000 0.736 61 N CB -1.357 37.037 38.487 -0.154 0.000 1.078 61 N HN 0.463 nan 8.380 nan 0.000 0.554 62 V N -0.972 118.981 119.914 0.065 0.000 2.465 62 V HA 0.302 4.423 4.120 0.001 0.000 0.279 62 V C 1.033 177.229 176.094 0.170 0.000 1.045 62 V CA -1.063 61.285 62.300 0.080 0.000 0.938 62 V CB 1.816 33.667 31.823 0.047 0.000 0.986 62 V HN -0.063 nan 8.190 nan 0.000 0.467 63 V N 5.392 125.409 119.914 0.171 0.000 2.400 63 V HA -0.007 4.114 4.120 0.001 0.000 0.263 63 V C 1.359 177.535 176.094 0.136 0.000 1.026 63 V CA 0.653 63.094 62.300 0.235 0.000 1.077 63 V CB -0.733 31.232 31.823 0.237 0.000 1.054 63 V HN 1.125 nan 8.190 nan 0.000 0.477 64 N N 3.413 122.163 118.700 0.084 0.000 2.320 64 N HA 0.197 4.937 4.740 0.001 0.000 0.237 64 N C -0.225 175.000 175.510 -0.474 0.000 1.129 64 N CA -0.596 52.359 53.050 -0.158 0.000 0.854 64 N CB 0.222 38.586 38.487 -0.206 0.000 1.083 64 N HN 0.786 nan 8.380 nan 0.000 0.504 65 H N -1.473 117.687 119.070 0.151 0.000 3.112 65 H HA 0.184 4.741 4.556 0.001 0.000 0.347 65 H C -1.155 174.279 175.328 0.177 0.000 1.188 65 H CA -0.870 55.270 56.048 0.152 0.000 1.240 65 H CB 1.481 31.346 29.762 0.172 0.000 1.920 65 H HN -0.158 nan 8.280 nan 0.000 0.535 66 V N 3.964 124.055 119.914 0.296 0.000 2.450 66 V HA 0.106 4.227 4.120 0.001 0.000 0.281 66 V C -2.006 174.269 176.094 0.302 0.000 1.019 66 V CA -0.942 61.519 62.300 0.269 0.000 1.062 66 V CB -0.214 31.746 31.823 0.227 0.000 0.979 66 V HN 0.591 nan 8.190 nan 0.000 0.477 67 P HA 0.364 nan 4.420 nan 0.000 0.276 67 P C -0.941 176.596 177.300 0.396 0.000 1.230 67 P CA 0.024 63.260 63.100 0.227 0.000 0.776 67 P CB 0.426 32.274 31.700 0.247 0.000 0.888 68 H N -0.770 118.429 119.070 0.215 0.000 2.961 68 H HA 0.578 5.135 4.556 0.001 0.000 0.371 68 H C -0.799 174.585 175.328 0.095 0.000 1.190 68 H CA -1.333 54.831 56.048 0.193 0.000 1.138 68 H CB 0.085 29.899 29.762 0.087 0.000 1.816 68 H HN -0.014 nan 8.280 nan 0.000 0.551 69 V N 1.567 121.631 119.914 0.250 0.000 2.872 69 V HA 0.463 4.584 4.120 0.001 0.000 0.307 69 V C 1.150 177.293 176.094 0.082 0.000 1.072 69 V CA 1.609 63.958 62.300 0.081 0.000 1.148 69 V CB 0.551 32.406 31.823 0.054 0.000 0.954 69 V HN 1.341 nan 8.190 nan 0.000 0.490 70 G N 0.000 108.778 108.800 -0.036 0.000 5.446 70 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 70 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 70 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925