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 3a3n_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAV 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.710 174.700 0.017 0.000 1.109 5 T CA 0.000 62.110 62.100 0.016 0.000 1.349 5 T CB 0.000 68.878 68.868 0.017 0.000 0.612 6 I N -0.428 120.152 120.570 0.017 0.000 2.707 6 I HA 0.869 5.039 4.170 -0.000 0.000 0.309 6 I C -0.201 175.914 176.117 -0.004 0.000 1.001 6 I CA -1.241 60.077 61.300 0.029 0.000 1.129 6 I CB 1.869 39.919 38.000 0.083 0.000 1.308 6 I HN 0.620 nan 8.210 nan 0.000 0.466 7 R N 4.710 125.209 120.500 -0.002 0.000 2.295 7 R HA 0.699 5.039 4.340 -0.000 0.000 0.324 7 R C -1.093 175.176 176.300 -0.051 0.000 0.968 7 R CA -0.572 55.509 56.100 -0.032 0.000 0.837 7 R CB 1.432 31.721 30.300 -0.018 0.000 1.133 7 R HN 0.771 nan 8.270 nan 0.000 0.450 8 V N 1.635 121.486 119.914 -0.105 0.000 3.113 8 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 8 V C -0.771 175.244 176.094 -0.131 0.000 1.125 8 V CA -1.125 61.054 62.300 -0.202 0.000 1.026 8 V CB 1.903 33.490 31.823 -0.393 0.000 1.080 8 V HN 0.598 nan 8.190 nan 0.000 0.444 9 I N 1.664 122.144 120.570 -0.150 0.000 2.410 9 I HA 0.535 4.705 4.170 -0.000 0.000 0.286 9 I C -0.220 175.827 176.117 -0.115 0.000 1.009 9 I CA -0.469 60.797 61.300 -0.057 0.000 1.111 9 I CB 1.650 39.664 38.000 0.025 0.000 1.262 9 I HN 0.482 nan 8.210 nan 0.000 0.443 10 V N 4.940 124.785 119.914 -0.114 0.000 2.383 10 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 10 V C 0.445 176.420 176.094 -0.198 0.000 1.036 10 V CA -0.501 61.691 62.300 -0.180 0.000 0.889 10 V CB 1.232 32.917 31.823 -0.229 0.000 0.985 10 V HN 0.757 nan 8.190 nan 0.000 0.459 11 S N 4.141 119.737 115.700 -0.174 0.000 2.528 11 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 11 S C -0.056 174.413 174.600 -0.218 0.000 1.297 11 S CA -0.437 57.663 58.200 -0.167 0.000 1.052 11 S CB 1.201 64.331 63.200 -0.116 0.000 0.917 11 S HN 0.844 nan 8.310 nan 0.000 0.492 12 V N 0.550 120.319 119.914 -0.241 0.000 2.914 12 V HA 0.636 4.755 4.120 -0.000 0.000 0.314 12 V C -0.835 175.192 176.094 -0.112 0.000 1.084 12 V CA -1.149 60.980 62.300 -0.285 0.000 0.963 12 V CB 2.136 33.557 31.823 -0.670 0.000 1.025 12 V HN 0.626 nan 8.190 nan 0.000 0.432 13 D N 2.523 122.906 120.400 -0.029 0.000 2.411 13 D HA 0.303 4.942 4.640 -0.000 0.000 0.225 13 D C 1.102 177.451 176.300 0.082 0.000 1.156 13 D CA -0.151 53.865 54.000 0.026 0.000 0.874 13 D CB 1.394 42.218 40.800 0.040 0.000 1.034 13 D HN 0.636 nan 8.370 nan 0.000 0.502 14 K N 2.253 122.693 120.400 0.066 0.000 2.144 14 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 14 K C 0.993 177.659 176.600 0.111 0.000 1.047 14 K CA 1.284 57.633 56.287 0.103 0.000 0.927 14 K CB 0.034 32.573 32.500 0.065 0.000 0.716 14 K HN 0.408 nan 8.250 nan 0.000 0.454 15 A N 0.728 123.596 122.820 0.079 0.000 2.684 15 A HA 0.127 4.447 4.320 -0.000 0.000 0.288 15 A C 0.809 178.433 177.584 0.065 0.000 1.337 15 A CA -0.060 52.014 52.037 0.062 0.000 0.946 15 A CB 0.137 19.161 19.000 0.041 0.000 1.093 15 A HN 0.188 nan 8.150 nan 0.000 0.543 16 K N -1.861 118.599 120.400 0.100 0.000 2.601 16 K HA 0.212 4.532 4.320 -0.000 0.000 0.214 16 K C -0.484 176.196 176.600 0.134 0.000 1.628 16 K CA -0.150 56.193 56.287 0.094 0.000 1.036 16 K CB 0.656 33.209 32.500 0.088 0.000 1.352 16 K HN 0.375 nan 8.250 nan 0.000 0.607 17 F N 2.230 122.187 119.950 0.012 0.000 2.421 17 F HA 0.387 4.915 4.527 0.001 0.000 0.337 17 F C -0.664 175.150 175.800 0.023 0.000 1.105 17 F CA -0.616 57.392 58.000 0.013 0.000 1.049 17 F CB 1.035 40.039 39.000 0.007 0.000 1.139 17 F HN -0.152 nan 8.300 nan 0.000 0.479 18 N N 7.626 125.782 118.700 -0.907 0.000 2.524 18 N HA 0.333 5.073 4.740 -0.000 0.000 0.261 18 N C -2.056 172.936 175.510 -0.863 0.000 0.998 18 N CA -2.138 50.552 53.050 -0.601 0.000 0.915 18 N CB 1.674 40.001 38.487 -0.265 0.000 1.187 18 N HN 0.304 nan 8.380 nan 0.000 0.507 19 P HA -0.197 nan 4.420 nan 0.000 0.217 19 P C 0.564 177.679 177.300 -0.309 0.000 1.148 19 P CA 1.369 64.252 63.100 -0.361 0.000 0.828 19 P CB 0.074 31.674 31.700 -0.165 0.000 0.783 20 H N -0.161 118.807 119.070 -0.170 0.000 2.491 20 H HA 0.013 4.569 4.556 -0.000 0.000 0.290 20 H C 1.412 176.674 175.328 -0.110 0.000 1.050 20 H CA 0.804 56.790 56.048 -0.103 0.000 1.309 20 H CB 0.003 29.716 29.762 -0.083 0.000 1.392 20 H HN 0.269 nan 8.280 nan 0.000 0.554 21 E N 1.289 121.437 120.200 -0.086 0.000 2.489 21 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 21 E C 2.196 178.754 176.600 -0.070 0.000 1.057 21 E CA 0.174 56.525 56.400 -0.082 0.000 0.866 21 E CB 0.251 29.882 29.700 -0.115 0.000 0.916 21 E HN 0.414 nan 8.360 nan 0.000 0.500 22 V N -1.234 118.639 119.914 -0.069 0.000 2.809 22 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 22 V C 2.233 178.332 176.094 0.009 0.000 1.080 22 V CA 0.819 63.114 62.300 -0.009 0.000 1.102 22 V CB -0.802 31.043 31.823 0.038 0.000 0.705 22 V HN 0.162 nan 8.190 nan 0.000 0.475 23 L N 1.882 123.114 121.223 0.015 0.000 2.081 23 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 23 L C 2.548 179.430 176.870 0.020 0.000 1.080 23 L CA 2.171 57.029 54.840 0.031 0.000 0.754 23 L CB -1.061 41.020 42.059 0.037 0.000 0.893 23 L HN 0.412 nan 8.230 nan 0.000 0.433 24 G N 0.807 109.611 108.800 0.008 0.000 2.545 24 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.222 24 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.222 24 G C 1.366 176.272 174.900 0.011 0.000 1.126 24 G CA 1.325 46.428 45.100 0.006 0.000 0.754 24 G HN 0.694 nan 8.290 nan 0.000 0.583 25 I N -3.475 117.103 120.570 0.013 0.000 3.927 25 I HA 0.523 4.693 4.170 -0.000 0.000 0.332 25 I C 1.195 177.322 176.117 0.016 0.000 1.485 25 I CA 0.525 61.834 61.300 0.015 0.000 1.131 25 I CB 0.112 38.122 38.000 0.016 0.000 1.092 25 I HN 0.277 nan 8.210 nan 0.000 0.410 26 G N 1.155 109.968 108.800 0.022 0.000 2.157 26 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 26 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 26 G C 0.486 175.405 174.900 0.033 0.000 0.982 26 G CA -0.215 44.903 45.100 0.031 0.000 0.650 26 G HN 0.842 nan 8.290 nan 0.000 0.527 27 G N -0.133 108.676 108.800 0.015 0.000 2.477 27 G HA2 0.721 4.680 3.960 -0.000 0.000 0.304 27 G HA3 0.721 4.680 3.960 -0.000 0.000 0.304 27 G C -0.251 174.662 174.900 0.022 0.000 1.175 27 G CA 0.083 45.162 45.100 -0.035 0.000 0.907 27 G HN 1.195 nan 8.290 nan 0.000 0.509 28 H N -1.050 118.026 119.070 0.009 0.000 2.980 28 H HA 0.425 4.981 4.556 -0.000 0.000 0.367 28 H C -1.128 174.203 175.328 0.005 0.000 1.206 28 H CA -1.109 54.939 56.048 -0.000 0.000 1.126 28 H CB 1.355 31.115 29.762 -0.005 0.000 1.838 28 H HN 0.212 nan 8.280 nan 0.000 0.552 29 I N 2.509 123.164 120.570 0.142 0.000 2.474 29 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 29 I C 1.215 177.408 176.117 0.127 0.000 1.048 29 I CA -0.316 61.031 61.300 0.078 0.000 1.383 29 I CB 1.601 39.611 38.000 0.017 0.000 1.412 29 I HN 0.525 nan 8.210 nan 0.000 0.531 30 V N 6.414 126.379 119.914 0.085 0.000 2.690 30 V HA 0.086 4.206 4.120 -0.000 0.000 0.240 30 V C -0.308 175.846 176.094 0.101 0.000 1.078 30 V CA 0.382 62.743 62.300 0.101 0.000 1.102 30 V CB 0.029 31.896 31.823 0.074 0.000 0.800 30 V HN 0.722 nan 8.190 nan 0.000 0.479 31 Y N 0.442 120.675 120.300 -0.111 0.000 2.390 31 Y HA 0.460 5.010 4.550 -0.001 0.000 0.324 31 Y C -0.988 174.766 175.900 -0.243 0.000 1.151 31 Y CA -0.873 57.102 58.100 -0.208 0.000 1.053 31 Y CB 1.383 39.642 38.460 -0.336 0.000 1.277 31 Y HN 0.131 nan 8.280 nan 0.000 0.432 32 Q N 5.889 125.353 119.800 -0.559 0.000 2.314 32 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 32 Q C -1.204 174.462 176.000 -0.556 0.000 0.951 32 Q CA -0.763 54.818 55.803 -0.370 0.000 0.909 32 Q CB 1.684 30.292 28.738 -0.216 0.000 1.236 32 Q HN 0.565 nan 8.270 nan 0.000 0.444 33 F N 1.693 121.586 119.950 -0.095 0.000 2.459 33 F HA 0.042 4.569 4.527 0.000 0.000 0.346 33 F C 1.577 177.355 175.800 -0.037 0.000 1.128 33 F CA 0.325 58.358 58.000 0.056 0.000 1.268 33 F CB 0.723 39.805 39.000 0.137 0.000 1.161 33 F HN 0.406 nan 8.300 nan 0.000 0.583 34 K N 2.065 122.582 120.400 0.194 0.000 2.242 34 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 34 K C 1.364 178.034 176.600 0.116 0.000 1.050 34 K CA 0.857 57.203 56.287 0.099 0.000 0.981 34 K CB 0.140 32.684 32.500 0.074 0.000 0.795 34 K HN 0.593 nan 8.250 nan 0.000 0.477 35 L N 1.179 122.499 121.223 0.162 0.000 2.590 35 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 35 L C 0.779 177.673 176.870 0.040 0.000 1.099 35 L CA -0.120 54.773 54.840 0.088 0.000 0.872 35 L CB 0.195 42.304 42.059 0.084 0.000 1.088 35 L HN 0.110 nan 8.230 nan 0.000 0.479 36 I N -3.738 116.857 120.570 0.041 0.000 2.769 36 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 36 I C -2.677 173.437 176.117 -0.005 0.000 1.128 36 I CA -2.235 59.037 61.300 -0.047 0.000 1.031 36 I CB 2.405 40.284 38.000 -0.202 0.000 1.235 36 I HN -0.224 nan 8.210 nan 0.000 0.423 37 P HA 0.417 nan 4.420 nan 0.000 0.238 37 P C -0.718 176.545 177.300 -0.062 0.000 1.794 37 P CA 0.187 63.272 63.100 -0.025 0.000 1.088 37 P CB 0.303 31.984 31.700 -0.032 0.000 1.923 38 A N 1.873 124.697 122.820 0.007 0.000 2.587 38 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 38 A C -1.581 176.138 177.584 0.224 0.000 1.087 38 A CA -0.782 51.269 52.037 0.024 0.000 0.692 38 A CB 2.254 21.212 19.000 -0.070 0.000 1.291 38 A HN 0.249 nan 8.150 nan 0.000 0.407 39 V N 1.609 121.595 119.914 0.121 0.000 2.733 39 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 39 V C -1.059 175.101 176.094 0.110 0.000 1.084 39 V CA -0.498 61.870 62.300 0.114 0.000 0.905 39 V CB 1.912 33.730 31.823 -0.007 0.000 1.010 39 V HN 0.981 nan 8.190 nan 0.000 0.424 40 V N 7.420 127.404 119.914 0.115 0.000 2.470 40 V HA 0.478 4.598 4.120 -0.000 0.000 0.276 40 V C 0.212 176.319 176.094 0.023 0.000 1.040 40 V CA 0.231 62.571 62.300 0.067 0.000 1.008 40 V CB 1.032 32.881 31.823 0.044 0.000 0.990 40 V HN 0.961 nan 8.190 nan 0.000 0.477 41 V N 1.359 121.263 119.914 -0.018 0.000 2.876 41 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 41 V C -0.972 175.046 176.094 -0.127 0.000 1.085 41 V CA -0.844 61.421 62.300 -0.059 0.000 0.945 41 V CB 2.381 34.188 31.823 -0.027 0.000 1.017 41 V HN 0.649 nan 8.190 nan 0.000 0.428 42 D N 2.237 122.476 120.400 -0.268 0.000 2.193 42 D HA 0.749 5.389 4.640 -0.000 0.000 0.244 42 D C -0.728 175.386 176.300 -0.310 0.000 1.064 42 D CA 0.028 53.837 54.000 -0.317 0.000 0.845 42 D CB 2.032 42.567 40.800 -0.442 0.000 1.148 42 D HN 0.644 nan 8.370 nan 0.000 0.464 43 V N 3.219 123.041 119.914 -0.153 0.000 2.932 43 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 43 V C -2.553 173.521 176.094 -0.032 0.000 1.147 43 V CA -2.235 60.014 62.300 -0.086 0.000 0.951 43 V CB 2.746 34.532 31.823 -0.062 0.000 1.031 43 V HN 0.334 nan 8.190 nan 0.000 0.426 44 P HA 0.023 nan 4.420 nan 0.000 0.264 44 P C 0.500 177.815 177.300 0.025 0.000 1.173 44 P CA 0.920 64.028 63.100 0.013 0.000 0.761 44 P CB 0.614 32.325 31.700 0.017 0.000 0.794 45 A N 4.361 127.200 122.820 0.033 0.000 1.978 45 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 45 A C 1.638 179.254 177.584 0.053 0.000 1.170 45 A CA 1.922 53.988 52.037 0.049 0.000 0.636 45 A CB -1.021 18.002 19.000 0.038 0.000 0.810 45 A HN 0.740 nan 8.150 nan 0.000 0.448 46 N N -0.258 118.464 118.700 0.038 0.000 2.398 46 N HA 0.208 4.948 4.740 -0.000 0.000 0.188 46 N C 1.149 176.681 175.510 0.036 0.000 1.122 46 N CA 0.901 53.973 53.050 0.036 0.000 0.866 46 N CB -0.038 38.465 38.487 0.026 0.000 0.970 46 N HN 0.342 nan 8.380 nan 0.000 0.462 47 A N 0.482 123.322 122.820 0.034 0.000 2.218 47 A HA 0.223 4.543 4.320 -0.000 0.000 0.209 47 A C 2.064 179.668 177.584 0.034 0.000 1.168 47 A CA -0.074 51.980 52.037 0.028 0.000 0.804 47 A CB -0.216 18.795 19.000 0.018 0.000 0.834 47 A HN 0.112 nan 8.150 nan 0.000 0.482 48 V N 0.103 120.049 119.914 0.053 0.000 2.332 48 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 48 V C 2.796 178.924 176.094 0.056 0.000 1.055 48 V CA 2.092 64.429 62.300 0.062 0.000 1.038 48 V CB -1.386 30.532 31.823 0.158 0.000 0.651 48 V HN 0.563 nan 8.190 nan 0.000 0.450 49 G N -0.081 108.755 108.800 0.061 0.000 2.418 49 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 49 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 49 G C 1.649 176.570 174.900 0.036 0.000 1.158 49 G CA 0.866 45.995 45.100 0.049 0.000 0.771 49 G HN 0.503 nan 8.290 nan 0.000 0.545 50 K N -0.109 120.310 120.400 0.032 0.000 2.002 50 K HA 0.083 4.403 4.320 -0.000 0.000 0.209 50 K C 2.427 179.044 176.600 0.030 0.000 1.048 50 K CA 0.777 57.081 56.287 0.028 0.000 0.930 50 K CB -0.471 32.044 32.500 0.024 0.000 0.714 50 K HN 0.232 nan 8.250 nan 0.000 0.438 51 L N 1.827 123.066 121.223 0.027 0.000 2.051 51 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 51 L C 2.154 179.041 176.870 0.029 0.000 1.076 51 L CA 1.673 56.531 54.840 0.029 0.000 0.758 51 L CB -0.205 41.858 42.059 0.006 0.000 0.890 51 L HN 0.210 nan 8.230 nan 0.000 0.433 52 K N -0.514 119.897 120.400 0.018 0.000 2.281 52 K HA -0.253 4.067 4.320 -0.000 0.000 0.203 52 K C 1.890 178.506 176.600 0.027 0.000 1.046 52 K CA 1.418 57.715 56.287 0.017 0.000 0.938 52 K CB -0.003 32.513 32.500 0.026 0.000 0.737 52 K HN 0.215 nan 8.250 nan 0.000 0.458 53 K N -0.161 120.258 120.400 0.032 0.000 2.354 53 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 53 K C 0.431 177.056 176.600 0.041 0.000 1.038 53 K CA -0.210 56.097 56.287 0.033 0.000 1.052 53 K CB 0.391 32.907 32.500 0.027 0.000 0.861 53 K HN -0.013 nan 8.250 nan 0.000 0.535 54 M N 2.995 122.627 119.600 0.053 0.000 2.216 54 M HA -0.032 4.448 4.480 -0.000 0.000 0.328 54 M C -2.091 174.263 176.300 0.089 0.000 1.062 54 M CA -0.780 54.562 55.300 0.070 0.000 1.012 54 M CB 0.293 32.956 32.600 0.105 0.000 1.622 54 M HN -0.045 nan 8.290 nan 0.000 0.448 55 P HA 0.131 nan 4.420 nan 0.000 0.275 55 P C 0.476 177.876 177.300 0.166 0.000 1.227 55 P CA 0.454 63.604 63.100 0.083 0.000 0.781 55 P CB 0.807 32.534 31.700 0.044 0.000 0.906 56 G N 1.484 110.376 108.800 0.153 0.000 2.234 56 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 56 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 56 G C 0.040 175.030 174.900 0.150 0.000 0.987 56 G CA 0.063 45.286 45.100 0.205 0.000 0.625 56 G HN 0.546 nan 8.290 nan 0.000 0.532 57 V N 2.088 122.089 119.914 0.146 0.000 2.421 57 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 57 V C 1.340 177.428 176.094 -0.011 0.000 1.031 57 V CA 0.732 63.046 62.300 0.023 0.000 1.032 57 V CB 1.222 33.078 31.823 0.055 0.000 1.009 57 V HN 0.413 nan 8.190 nan 0.000 0.477 58 E N 3.542 123.708 120.200 -0.056 0.000 2.201 58 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 58 E C 0.579 177.152 176.600 -0.045 0.000 0.957 58 E CA 0.327 56.702 56.400 -0.041 0.000 0.858 58 E CB 0.842 30.513 29.700 -0.048 0.000 0.816 58 E HN 0.594 nan 8.360 nan 0.000 0.475 59 K N 0.541 120.898 120.400 -0.072 0.000 2.543 59 K HA 0.345 4.665 4.320 -0.000 0.000 0.255 59 K C -1.621 174.913 176.600 -0.109 0.000 0.934 59 K CA -0.374 55.872 56.287 -0.068 0.000 0.810 59 K CB 2.611 35.076 32.500 -0.057 0.000 1.315 59 K HN -0.223 nan 8.250 nan 0.000 0.433 60 V N 3.375 123.215 119.914 -0.123 0.000 2.370 60 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 60 V C -0.486 175.419 176.094 -0.316 0.000 1.023 60 V CA -0.589 61.568 62.300 -0.238 0.000 0.857 60 V CB 1.361 33.029 31.823 -0.259 0.000 0.985 60 V HN 0.766 nan 8.190 nan 0.000 0.443 61 E N 3.095 123.084 120.200 -0.353 0.000 2.244 61 E HA 0.630 4.980 4.350 -0.000 0.000 0.266 61 E C -1.440 174.872 176.600 -0.481 0.000 0.914 61 E CA -0.634 55.609 56.400 -0.260 0.000 0.794 61 E CB 2.409 32.072 29.700 -0.063 0.000 1.210 61 E HN 0.488 nan 8.360 nan 0.000 0.414 62 F N 0.486 120.399 119.950 -0.061 0.000 2.440 62 F HA 0.245 4.772 4.527 -0.000 0.000 0.328 62 F C 0.748 176.344 175.800 -0.341 0.000 1.070 62 F CA -0.735 57.157 58.000 -0.180 0.000 1.011 62 F CB 0.718 39.603 39.000 -0.192 0.000 1.226 62 F HN 0.252 nan 8.300 nan 0.000 0.491 63 D N 0.159 120.465 120.400 -0.157 0.000 2.304 63 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 63 D C -0.551 175.498 176.300 -0.419 0.000 1.089 63 D CA 0.066 53.952 54.000 -0.189 0.000 0.910 63 D CB 0.506 41.271 40.800 -0.058 0.000 1.199 63 D HN 0.397 nan 8.370 nan 0.000 0.426 64 H N 1.059 120.169 119.070 0.068 0.000 2.894 64 H HA 0.312 4.868 4.556 -0.000 0.000 0.368 64 H C -0.260 175.087 175.328 0.033 0.000 1.181 64 H CA -0.660 55.417 56.048 0.049 0.000 1.146 64 H CB 1.442 31.230 29.762 0.042 0.000 1.839 64 H HN 0.323 nan 8.280 nan 0.000 0.557 65 Q N 0.488 120.382 119.800 0.156 0.000 2.245 65 Q HA 0.622 4.962 4.340 -0.000 0.000 0.256 65 Q C -0.668 175.376 176.000 0.073 0.000 0.942 65 Q CA -0.954 54.901 55.803 0.088 0.000 0.896 65 Q CB 2.797 31.568 28.738 0.055 0.000 1.272 65 Q HN 0.655 nan 8.270 nan 0.000 0.442 66 A N 1.753 124.603 122.820 0.050 0.000 2.324 66 A HA 0.621 4.941 4.320 -0.000 0.000 0.330 66 A C 0.129 177.726 177.584 0.023 0.000 1.165 66 A CA -0.632 51.424 52.037 0.032 0.000 0.813 66 A CB 0.731 19.747 19.000 0.027 0.000 1.197 66 A HN 0.538 nan 8.150 nan 0.000 0.484 67 V N 0.000 119.923 119.914 0.016 0.000 2.409 67 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 67 V CA 0.000 62.306 62.300 0.011 0.000 1.235 67 V CB 0.000 31.828 31.823 0.008 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556