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 1acb_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL 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 0.000 176.480 176.600 -0.201 0.000 0.988 8 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 8 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 9 S N 0.937 116.399 115.700 -0.395 0.000 2.634 9 S HA 0.776 5.245 4.470 -0.001 0.000 0.296 9 S C -1.487 172.747 174.600 -0.610 0.000 1.104 9 S CA -0.614 57.460 58.200 -0.210 0.000 0.920 9 S CB 0.588 63.811 63.200 0.037 0.000 1.111 9 S HN 0.427 nan 8.310 nan 0.000 0.493 10 F N 1.811 121.806 119.950 0.075 0.000 2.622 10 F HA 0.373 4.898 4.527 -0.003 0.000 0.338 10 F C -2.152 173.685 175.800 0.060 0.000 1.334 10 F CA -1.664 56.382 58.000 0.076 0.000 1.179 10 F CB 0.946 40.022 39.000 0.125 0.000 1.471 10 F HN 0.325 nan 8.300 nan 0.000 0.576 11 P HA -0.135 nan 4.420 nan 0.000 0.220 11 P C 1.039 178.369 177.300 0.050 0.000 1.148 11 P CA 1.281 64.439 63.100 0.096 0.000 0.803 11 P CB 0.274 32.009 31.700 0.059 0.000 0.782 12 E N -0.687 119.532 120.200 0.031 0.000 2.209 12 E HA -0.119 4.231 4.350 -0.001 0.000 0.196 12 E C 1.820 178.300 176.600 -0.201 0.000 0.993 12 E CA 0.786 57.140 56.400 -0.077 0.000 0.819 12 E CB -1.347 28.292 29.700 -0.102 0.000 0.745 12 E HN 0.109 nan 8.360 nan 0.000 0.477 13 V N 0.673 120.491 119.914 -0.160 0.000 2.871 13 V HA -0.059 4.060 4.120 -0.001 0.000 0.256 13 V C 0.793 176.861 176.094 -0.043 0.000 1.082 13 V CA 0.302 62.493 62.300 -0.182 0.000 1.105 13 V CB -0.078 31.718 31.823 -0.045 0.000 0.713 13 V HN 0.084 nan 8.190 nan 0.000 0.473 14 V N 1.629 121.546 119.914 0.005 0.000 2.644 14 V HA 0.304 4.424 4.120 -0.001 0.000 0.305 14 V C 1.571 177.664 176.094 -0.002 0.000 1.053 14 V CA 1.504 63.819 62.300 0.025 0.000 1.186 14 V CB -0.282 31.561 31.823 0.033 0.000 0.895 14 V HN 0.680 nan 8.190 nan 0.000 0.490 15 G N 3.806 112.611 108.800 0.009 0.000 2.199 15 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.254 15 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.254 15 G C 0.201 175.097 174.900 -0.008 0.000 0.982 15 G CA 0.280 45.379 45.100 -0.003 0.000 0.632 15 G HN 0.633 nan 8.290 nan 0.000 0.529 16 K N 1.215 121.610 120.400 -0.009 0.000 2.087 16 K HA 0.578 4.898 4.320 -0.001 0.000 0.255 16 K C 1.100 177.699 176.600 -0.001 0.000 0.988 16 K CA 0.032 56.308 56.287 -0.019 0.000 0.915 16 K CB 0.979 33.456 32.500 -0.038 0.000 1.043 16 K HN 0.314 nan 8.250 nan 0.000 0.457 17 T N -2.334 112.205 114.554 -0.025 0.000 2.766 17 T HA 0.033 4.382 4.350 -0.001 0.000 0.295 17 T C 1.496 176.131 174.700 -0.109 0.000 1.024 17 T CA -0.793 61.275 62.100 -0.054 0.000 1.018 17 T CB 0.633 69.458 68.868 -0.071 0.000 1.002 17 T HN 0.194 nan 8.240 nan 0.000 0.532 18 V N 1.208 120.987 119.914 -0.225 0.000 2.332 18 V HA -0.150 3.970 4.120 -0.001 0.000 0.248 18 V C 2.564 178.370 176.094 -0.480 0.000 1.055 18 V CA 2.104 64.134 62.300 -0.450 0.000 1.038 18 V CB -0.817 30.584 31.823 -0.703 0.000 0.651 18 V HN 0.870 nan 8.190 nan 0.000 0.450 19 D N -0.552 119.661 120.400 -0.313 0.000 2.144 19 D HA -0.182 4.458 4.640 -0.001 0.000 0.200 19 D C 2.277 178.491 176.300 -0.143 0.000 0.978 19 D CA 1.152 55.006 54.000 -0.242 0.000 0.833 19 D CB -0.133 40.571 40.800 -0.160 0.000 0.961 19 D HN 0.513 nan 8.370 nan 0.000 0.470 20 Q N 0.271 120.018 119.800 -0.089 0.000 2.096 20 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 20 Q C 2.176 178.212 176.000 0.061 0.000 0.982 20 Q CA 1.449 57.243 55.803 -0.015 0.000 0.850 20 Q CB -0.056 28.672 28.738 -0.017 0.000 0.901 20 Q HN 0.205 nan 8.270 nan 0.000 0.422 21 A N 0.733 123.594 122.820 0.069 0.000 1.930 21 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 21 A C 1.945 179.814 177.584 0.474 0.000 1.175 21 A CA 1.529 53.740 52.037 0.289 0.000 0.627 21 A CB -0.413 18.814 19.000 0.378 0.000 0.815 21 A HN 0.217 nan 8.150 nan 0.000 0.443 22 R N 0.191 120.762 120.500 0.119 0.000 2.073 22 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 22 R C 1.994 178.421 176.300 0.212 0.000 1.134 22 R CA 2.098 58.288 56.100 0.149 0.000 0.952 22 R CB -0.510 29.678 30.300 -0.186 0.000 0.850 22 R HN 0.618 nan 8.270 nan 0.000 0.433 23 E N -1.108 119.163 120.200 0.117 0.000 2.110 23 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 23 E C 1.624 178.303 176.600 0.132 0.000 0.988 23 E CA 1.199 57.659 56.400 0.099 0.000 0.804 23 E CB -0.217 29.517 29.700 0.057 0.000 0.745 23 E HN 0.405 nan 8.360 nan 0.000 0.458 24 Y N 0.058 120.396 120.300 0.063 0.000 2.128 24 Y HA -0.269 4.280 4.550 -0.001 0.000 0.284 24 Y C 1.756 177.668 175.900 0.021 0.000 1.154 24 Y CA 1.712 59.812 58.100 0.000 0.000 1.149 24 Y CB -0.390 38.026 38.460 -0.072 0.000 0.976 24 Y HN 0.007 nan 8.280 nan 0.000 0.505 25 F N -0.386 119.617 119.950 0.087 0.000 2.259 25 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 25 F C 2.454 178.253 175.800 -0.002 0.000 1.088 25 F CA 1.774 59.804 58.000 0.051 0.000 1.358 25 F CB -0.926 38.176 39.000 0.172 0.000 1.040 25 F HN -0.065 nan 8.300 nan 0.000 0.505 26 T N 0.570 115.242 114.554 0.196 0.000 2.720 26 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 26 T C 2.270 176.988 174.700 0.030 0.000 1.037 26 T CA 1.200 63.361 62.100 0.101 0.000 1.144 26 T CB -0.495 68.417 68.868 0.073 0.000 0.864 26 T HN 0.178 nan 8.240 nan 0.000 0.444 27 L N -0.454 120.750 121.223 -0.032 0.000 2.027 27 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 27 L C 2.491 179.302 176.870 -0.099 0.000 1.074 27 L CA 1.553 56.349 54.840 -0.073 0.000 0.745 27 L CB -0.177 41.815 42.059 -0.112 0.000 0.898 27 L HN 0.313 nan 8.230 nan 0.000 0.433 28 H N -2.241 116.573 119.070 -0.426 0.000 2.648 28 H HA 0.089 4.645 4.556 -0.000 0.000 0.265 28 H C -0.483 174.455 175.328 -0.650 0.000 0.961 28 H CA 0.306 55.989 56.048 -0.607 0.000 1.185 28 H CB 0.458 29.813 29.762 -0.679 0.000 1.449 28 H HN 0.154 nan 8.280 nan 0.000 0.523 29 Y N 0.129 120.410 120.300 -0.031 0.000 2.517 29 Y HA 0.302 4.852 4.550 -0.001 0.000 0.330 29 Y C -1.878 174.119 175.900 0.162 0.000 0.917 29 Y CA -3.031 55.168 58.100 0.165 0.000 1.131 29 Y CB 0.861 39.624 38.460 0.505 0.000 1.175 29 Y HN 0.169 nan 8.280 nan 0.000 0.620 30 P HA -0.210 nan 4.420 nan 0.000 0.220 30 P C 1.442 178.776 177.300 0.056 0.000 1.148 30 P CA 1.423 64.578 63.100 0.092 0.000 0.803 30 P CB 0.341 32.066 31.700 0.042 0.000 0.782 31 Q N -0.844 118.964 119.800 0.015 0.000 2.224 31 Q HA -0.142 4.198 4.340 -0.001 0.000 0.203 31 Q C 0.202 176.083 176.000 -0.199 0.000 0.970 31 Q CA 0.979 56.700 55.803 -0.137 0.000 0.865 31 Q CB -1.045 27.530 28.738 -0.271 0.000 0.922 31 Q HN 0.244 nan 8.270 nan 0.000 0.445 32 Y N 1.614 121.941 120.300 0.045 0.000 2.304 32 Y HA 0.248 4.798 4.550 -0.001 0.000 0.327 32 Y C -0.052 175.795 175.900 -0.088 0.000 1.209 32 Y CA -0.906 57.176 58.100 -0.029 0.000 1.299 32 Y CB 0.777 39.169 38.460 -0.112 0.000 1.249 32 Y HN -0.034 nan 8.280 nan 0.000 0.519 33 D N 2.000 122.457 120.400 0.095 0.000 2.359 33 D HA 0.345 4.984 4.640 -0.001 0.000 0.230 33 D C -1.258 174.978 176.300 -0.107 0.000 1.118 33 D CA -0.079 53.913 54.000 -0.013 0.000 0.844 33 D CB 0.740 41.609 40.800 0.114 0.000 1.059 33 D HN 0.214 nan 8.370 nan 0.000 0.493 34 V N 4.926 124.613 119.914 -0.378 0.000 2.435 34 V HA 0.402 4.521 4.120 -0.001 0.000 0.290 34 V C -0.734 174.946 176.094 -0.690 0.000 1.030 34 V CA -0.641 61.335 62.300 -0.540 0.000 0.881 34 V CB 1.005 32.397 31.823 -0.718 0.000 0.983 34 V HN 0.372 nan 8.190 nan 0.000 0.445 35 Y N 3.459 123.474 120.300 -0.476 0.000 2.425 35 Y HA 0.653 5.201 4.550 -0.002 0.000 0.344 35 Y C -0.576 174.998 175.900 -0.544 0.000 0.969 35 Y CA -1.186 56.717 58.100 -0.328 0.000 1.052 35 Y CB 1.704 40.025 38.460 -0.232 0.000 1.215 35 Y HN 0.489 nan 8.280 nan 0.000 0.451 36 F N 3.981 123.933 119.950 0.004 0.000 2.388 36 F HA 0.662 5.189 4.527 -0.000 0.000 0.358 36 F C -0.604 175.320 175.800 0.206 0.000 1.122 36 F CA -0.562 57.470 58.000 0.052 0.000 1.056 36 F CB 0.876 39.871 39.000 -0.008 0.000 1.155 36 F HN 0.218 nan 8.300 nan 0.000 0.461 37 L N 5.157 126.529 121.223 0.248 0.000 2.409 37 L HA 0.586 4.925 4.340 -0.001 0.000 0.262 37 L C -2.492 174.288 176.870 -0.151 0.000 0.992 37 L CA -2.205 52.718 54.840 0.139 0.000 0.817 37 L CB 2.645 44.661 42.059 -0.071 0.000 1.350 37 L HN 0.291 nan 8.230 nan 0.000 0.411 38 P HA 0.047 nan 4.420 nan 0.000 0.268 38 P C -1.094 176.128 177.300 -0.130 0.000 1.205 38 P CA -0.347 62.384 63.100 -0.615 0.000 0.771 38 P CB 0.228 31.749 31.700 -0.298 0.000 0.858 39 E N 1.732 121.874 120.200 -0.096 0.000 2.392 39 E HA 0.304 4.653 4.350 -0.001 0.000 0.264 39 E C 0.735 177.282 176.600 -0.089 0.000 1.024 39 E CA -0.299 56.083 56.400 -0.030 0.000 0.903 39 E CB -0.410 29.346 29.700 0.094 0.000 0.963 39 E HN 0.734 nan 8.360 nan 0.000 0.432 40 G N 2.468 111.162 108.800 -0.178 0.000 2.176 40 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.232 40 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.232 40 G C 0.083 174.929 174.900 -0.090 0.000 0.986 40 G CA 0.098 45.118 45.100 -0.132 0.000 0.643 40 G HN 0.561 nan 8.290 nan 0.000 0.522 41 S N 2.059 117.728 115.700 -0.052 0.000 2.580 41 S HA 0.587 5.056 4.470 -0.001 0.000 0.274 41 S C -1.455 173.146 174.600 0.003 0.000 1.329 41 S CA -0.532 57.678 58.200 0.016 0.000 1.036 41 S CB 1.434 64.700 63.200 0.110 0.000 0.919 41 S HN 0.405 nan 8.310 nan 0.000 0.515 42 P HA 0.530 nan 4.420 nan 0.000 0.279 42 P C -0.962 176.353 177.300 0.024 0.000 1.252 42 P CA -0.548 62.550 63.100 -0.003 0.000 0.811 42 P CB 0.621 32.316 31.700 -0.007 0.000 1.035 43 V N -2.750 117.171 119.914 0.011 0.000 3.181 43 V HA 0.726 4.846 4.120 -0.001 0.000 0.308 43 V C -0.152 175.932 176.094 -0.018 0.000 1.214 43 V CA -0.995 61.311 62.300 0.009 0.000 1.053 43 V CB 1.181 33.036 31.823 0.055 0.000 1.069 43 V HN 0.696 nan 8.190 nan 0.000 0.441 44 T N -0.184 114.347 114.554 -0.039 0.000 2.899 44 T HA 0.575 4.925 4.350 -0.001 0.000 0.295 44 T C 0.383 175.061 174.700 -0.038 0.000 1.033 44 T CA -0.487 61.588 62.100 -0.042 0.000 1.084 44 T CB 0.826 69.659 68.868 -0.057 0.000 0.979 44 T HN 0.722 nan 8.240 nan 0.000 0.532 45 L N 2.070 123.273 121.223 -0.033 0.000 2.928 45 L HA 0.253 4.593 4.340 -0.001 0.000 0.236 45 L C 0.373 177.222 176.870 -0.036 0.000 1.290 45 L CA -0.704 54.118 54.840 -0.030 0.000 1.099 45 L CB -0.845 41.198 42.059 -0.026 0.000 1.437 45 L HN 0.750 nan 8.230 nan 0.000 0.493 46 D N 0.471 120.844 120.400 -0.045 0.000 2.388 46 D HA 0.399 5.039 4.640 -0.001 0.000 0.254 46 D C -0.494 175.770 176.300 -0.060 0.000 1.111 46 D CA -0.588 53.379 54.000 -0.054 0.000 0.993 46 D CB 2.501 43.267 40.800 -0.057 0.000 1.118 46 D HN -0.122 nan 8.370 nan 0.000 0.502 47 L N 0.070 121.244 121.223 -0.081 0.000 2.406 47 L HA 0.471 4.810 4.340 -0.001 0.000 0.272 47 L C -1.427 175.356 176.870 -0.144 0.000 0.980 47 L CA -0.456 54.319 54.840 -0.109 0.000 0.831 47 L CB 1.329 43.302 42.059 -0.144 0.000 1.253 47 L HN 0.310 nan 8.230 nan 0.000 0.406 48 R N 4.534 124.979 120.500 -0.091 0.000 2.513 48 R HA 0.312 4.651 4.340 -0.001 0.000 0.301 48 R C -0.534 175.812 176.300 0.077 0.000 0.968 48 R CA -0.600 55.474 56.100 -0.044 0.000 0.872 48 R CB 1.096 31.404 30.300 0.013 0.000 1.177 48 R HN 0.568 nan 8.270 nan 0.000 0.444 49 Y N 0.665 121.008 120.300 0.072 0.000 2.529 49 Y HA 0.128 4.679 4.550 0.001 0.000 0.290 49 Y C 1.352 177.361 175.900 0.182 0.000 1.177 49 Y CA 0.269 58.436 58.100 0.113 0.000 1.305 49 Y CB -0.088 38.426 38.460 0.090 0.000 1.047 49 Y HN 0.537 nan 8.280 nan 0.000 0.522 50 N N -0.115 118.757 118.700 0.287 0.000 2.214 50 N HA 0.061 4.800 4.740 -0.001 0.000 0.214 50 N C 0.293 175.991 175.510 0.314 0.000 1.132 50 N CA -0.056 53.150 53.050 0.261 0.000 0.856 50 N CB 0.511 39.062 38.487 0.106 0.000 1.020 50 N HN 0.096 nan 8.380 nan 0.000 0.509 51 R N 0.633 121.281 120.500 0.248 0.000 2.664 51 R HA 0.528 4.867 4.340 -0.001 0.000 0.286 51 R C -1.458 174.860 176.300 0.030 0.000 0.967 51 R CA -0.427 55.759 56.100 0.144 0.000 0.933 51 R CB 1.667 32.014 30.300 0.077 0.000 1.146 51 R HN -0.187 nan 8.270 nan 0.000 0.468 52 V N 4.463 124.311 119.914 -0.111 0.000 2.567 52 V HA 0.390 4.510 4.120 -0.001 0.000 0.298 52 V C -0.883 174.989 176.094 -0.369 0.000 1.047 52 V CA -0.815 61.286 62.300 -0.333 0.000 0.880 52 V CB 1.785 33.154 31.823 -0.756 0.000 1.009 52 V HN 0.788 nan 8.190 nan 0.000 0.429 53 R N 3.486 123.791 120.500 -0.325 0.000 2.255 53 R HA 0.698 5.038 4.340 -0.001 0.000 0.326 53 R C -0.940 174.953 176.300 -0.678 0.000 0.986 53 R CA -0.561 55.239 56.100 -0.501 0.000 0.847 53 R CB 1.949 31.975 30.300 -0.456 0.000 1.111 53 R HN 0.464 nan 8.270 nan 0.000 0.452 54 V N 5.027 124.458 119.914 -0.805 0.000 2.347 54 V HA 0.312 4.431 4.120 -0.001 0.000 0.280 54 V C -0.673 175.146 176.094 -0.457 0.000 1.021 54 V CA -0.529 61.430 62.300 -0.568 0.000 0.847 54 V CB 0.540 31.921 31.823 -0.738 0.000 0.990 54 V HN 0.541 nan 8.190 nan 0.000 0.444 55 F N 6.312 126.322 119.950 0.100 0.000 2.385 55 F HA 0.616 5.142 4.527 -0.002 0.000 0.360 55 F C 0.160 176.169 175.800 0.348 0.000 1.122 55 F CA -0.680 57.398 58.000 0.131 0.000 1.090 55 F CB 0.747 39.704 39.000 -0.072 0.000 1.150 55 F HN 0.580 nan 8.300 nan 0.000 0.472 56 Y N 0.204 120.718 120.300 0.357 0.000 2.675 56 Y HA 0.538 5.087 4.550 -0.002 0.000 0.328 56 Y C -0.451 175.589 175.900 0.233 0.000 1.092 56 Y CA -1.874 56.394 58.100 0.280 0.000 1.190 56 Y CB 0.593 39.182 38.460 0.215 0.000 1.350 56 Y HN 0.415 nan 8.280 nan 0.000 0.525 57 N N 2.114 121.015 118.700 0.335 0.000 2.415 57 N HA 0.274 5.013 4.740 -0.001 0.000 0.246 57 N C -2.175 173.492 175.510 0.262 0.000 1.078 57 N CA -2.541 50.622 53.050 0.189 0.000 0.942 57 N CB 1.130 39.692 38.487 0.125 0.000 1.140 57 N HN 0.430 nan 8.380 nan 0.000 0.501 58 P HA 0.006 nan 4.420 nan 0.000 0.218 58 P C 1.061 178.456 177.300 0.158 0.000 1.149 58 P CA 0.866 64.072 63.100 0.176 0.000 0.817 58 P CB 0.207 31.933 31.700 0.044 0.000 0.785 59 G N -1.574 107.291 108.800 0.107 0.000 2.494 59 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.216 59 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.216 59 G C 1.357 176.305 174.900 0.079 0.000 1.140 59 G CA 0.821 45.969 45.100 0.079 0.000 0.801 59 G HN 0.182 nan 8.290 nan 0.000 0.536 60 T N 0.355 114.969 114.554 0.099 0.000 2.953 60 T HA 0.064 4.413 4.350 -0.001 0.000 0.247 60 T C 1.360 176.112 174.700 0.088 0.000 1.029 60 T CA 0.774 62.924 62.100 0.082 0.000 1.144 60 T CB -0.015 68.902 68.868 0.081 0.000 0.870 60 T HN 0.292 nan 8.240 nan 0.000 0.446 61 N N -0.078 118.712 118.700 0.150 0.000 2.925 61 N HA -0.124 4.616 4.740 -0.001 0.000 0.244 61 N C -0.806 174.722 175.510 0.031 0.000 1.000 61 N CA 0.323 53.418 53.050 0.074 0.000 0.895 61 N CB -1.538 36.944 38.487 -0.008 0.000 1.119 61 N HN 0.253 nan 8.380 nan 0.000 0.569 62 V N 0.490 120.472 119.914 0.113 0.000 2.769 62 V HA 0.484 4.603 4.120 -0.001 0.000 0.312 62 V C 0.785 176.982 176.094 0.173 0.000 1.058 62 V CA -0.907 61.446 62.300 0.088 0.000 0.952 62 V CB 2.271 34.128 31.823 0.056 0.000 1.019 62 V HN -0.076 nan 8.190 nan 0.000 0.445 63 V N 3.112 123.122 119.914 0.161 0.000 2.470 63 V HA 0.135 4.254 4.120 -0.001 0.000 0.276 63 V C 0.885 177.040 176.094 0.101 0.000 1.040 63 V CA 0.178 62.607 62.300 0.215 0.000 1.008 63 V CB 0.631 32.588 31.823 0.224 0.000 0.990 63 V HN 0.963 nan 8.190 nan 0.000 0.477 64 N N 2.729 121.453 118.700 0.041 0.000 2.184 64 N HA 0.054 4.793 4.740 -0.001 0.000 0.206 64 N C 0.068 175.314 175.510 -0.440 0.000 1.151 64 N CA 0.053 52.978 53.050 -0.209 0.000 0.878 64 N CB 0.398 38.717 38.487 -0.281 0.000 1.014 64 N HN 0.795 nan 8.380 nan 0.000 0.512 65 H N -0.804 118.343 119.070 0.127 0.000 2.806 65 H HA 0.298 4.854 4.556 -0.001 0.000 0.367 65 H C -0.765 174.624 175.328 0.101 0.000 1.136 65 H CA -0.810 55.303 56.048 0.108 0.000 1.178 65 H CB 1.795 31.628 29.762 0.119 0.000 1.718 65 H HN -0.271 nan 8.280 nan 0.000 0.540 66 V N 5.123 125.160 119.914 0.205 0.000 2.450 66 V HA 0.024 4.143 4.120 -0.001 0.000 0.281 66 V C -1.829 174.295 176.094 0.051 0.000 1.019 66 V CA -0.753 61.644 62.300 0.162 0.000 1.062 66 V CB -0.033 31.899 31.823 0.182 0.000 0.979 66 V HN 0.553 nan 8.190 nan 0.000 0.477 67 P HA 0.380 nan 4.420 nan 0.000 0.276 67 P C -0.847 176.460 177.300 0.012 0.000 1.244 67 P CA -0.140 62.925 63.100 -0.057 0.000 0.801 67 P CB 0.679 32.407 31.700 0.046 0.000 1.006 68 H N -1.795 117.413 119.070 0.229 0.000 2.980 68 H HA 0.361 4.916 4.556 -0.002 0.000 0.367 68 H C -0.730 174.692 175.328 0.156 0.000 1.206 68 H CA -1.180 55.006 56.048 0.230 0.000 1.126 68 H CB 0.399 30.243 29.762 0.136 0.000 1.838 68 H HN 0.009 nan 8.280 nan 0.000 0.552 69 V N 0.938 121.040 119.914 0.313 0.000 2.655 69 V HA 0.467 4.586 4.120 -0.001 0.000 0.300 69 V C 0.980 177.228 176.094 0.255 0.000 1.044 69 V CA 1.308 63.733 62.300 0.209 0.000 1.095 69 V CB 0.642 32.593 31.823 0.213 0.000 0.952 69 V HN 1.129 nan 8.190 nan 0.000 0.485 70 G N 0.000 108.923 108.800 0.205 0.000 5.446 70 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 70 G CA 0.000 45.203 45.100 0.171 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925