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 3bvb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLNTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.128 63.100 0.046 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 Q N 1.568 121.387 119.800 0.032 0.000 2.368 2 Q HA 0.620 4.960 4.340 -0.000 0.000 0.263 2 Q C -1.108 174.915 176.000 0.037 0.000 1.009 2 Q CA -0.446 55.376 55.803 0.031 0.000 0.818 2 Q CB 0.649 29.408 28.738 0.036 0.000 1.239 2 Q HN 0.385 nan 8.270 nan 0.000 0.464 3 I N 4.352 124.939 120.570 0.028 0.000 2.330 3 I HA 0.259 4.428 4.170 -0.000 0.000 0.289 3 I C 0.669 176.802 176.117 0.027 0.000 1.001 3 I CA -0.727 60.593 61.300 0.032 0.000 1.193 3 I CB 1.485 39.495 38.000 0.018 0.000 1.345 3 I HN 0.673 nan 8.210 nan 0.000 0.461 4 T N 3.666 118.256 114.554 0.059 0.000 2.788 4 T HA 0.453 4.803 4.350 -0.000 0.000 0.280 4 T C 0.475 175.152 174.700 -0.038 0.000 0.984 4 T CA -0.532 61.589 62.100 0.035 0.000 0.972 4 T CB 1.331 70.327 68.868 0.213 0.000 1.039 4 T HN 0.502 nan 8.240 nan 0.000 0.530 5 L N -0.539 120.541 121.223 -0.239 0.000 3.014 5 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 5 L C 1.045 177.759 176.870 -0.260 0.000 1.207 5 L CA -0.557 54.140 54.840 -0.238 0.000 1.017 5 L CB -0.128 41.774 42.059 -0.262 0.000 1.360 5 L HN 0.754 nan 8.230 nan 0.000 0.560 6 W N 0.997 122.293 121.300 -0.006 0.000 2.402 6 W HA -0.018 4.642 4.660 -0.000 0.000 0.286 6 W C 1.101 177.616 176.519 -0.007 0.000 1.221 6 W CA 0.367 57.708 57.345 -0.007 0.000 1.257 6 W CB 0.096 29.553 29.460 -0.005 0.000 1.120 6 W HN -0.038 nan 8.180 nan 0.000 0.551 7 K N 0.285 120.796 120.400 0.184 0.000 2.295 7 K HA 0.419 4.739 4.320 -0.000 0.000 0.239 7 K C -0.044 176.583 176.600 0.044 0.000 0.991 7 K CA -1.160 55.187 56.287 0.100 0.000 0.845 7 K CB 1.417 33.974 32.500 0.094 0.000 1.197 7 K HN -0.321 nan 8.250 nan 0.000 0.441 8 R N 2.150 122.667 120.500 0.028 0.000 2.538 8 R HA 0.021 4.361 4.340 -0.000 0.000 0.282 8 R C -1.951 174.355 176.300 0.010 0.000 1.009 8 R CA -0.964 55.141 56.100 0.009 0.000 1.063 8 R CB -0.109 30.195 30.300 0.006 0.000 0.945 8 R HN 0.306 nan 8.270 nan 0.000 0.414 9 P HA 0.084 nan 4.420 nan 0.000 0.238 9 P C -0.751 176.551 177.300 0.004 0.000 1.794 9 P CA 0.130 63.231 63.100 0.003 0.000 1.088 9 P CB 0.158 31.852 31.700 -0.009 0.000 1.923 10 L N 3.143 124.371 121.223 0.009 0.000 2.292 10 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 10 L C 0.876 177.753 176.870 0.013 0.000 1.065 10 L CA -0.780 54.066 54.840 0.009 0.000 0.806 10 L CB 1.564 43.629 42.059 0.009 0.000 1.175 10 L HN 0.125 nan 8.230 nan 0.000 0.431 11 V N -0.707 119.214 119.914 0.012 0.000 3.102 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 11 V C -0.117 175.985 176.094 0.015 0.000 1.135 11 V CA -0.665 61.645 62.300 0.018 0.000 1.022 11 V CB 1.916 33.752 31.823 0.023 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 3.914 118.478 114.554 0.018 0.000 2.856 12 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 12 T C 0.019 174.728 174.700 0.016 0.000 0.980 12 T CA 0.095 62.203 62.100 0.013 0.000 1.091 12 T CB 0.598 69.473 68.868 0.012 0.000 0.936 12 T HN 0.936 nan 8.240 nan 0.000 0.503 13 I N -0.227 120.349 120.570 0.010 0.000 2.910 13 I HA 0.807 4.977 4.170 -0.000 0.000 0.310 13 I C -0.612 175.507 176.117 0.003 0.000 1.043 13 I CA -1.253 60.053 61.300 0.010 0.000 1.053 13 I CB 2.101 40.105 38.000 0.006 0.000 1.242 13 I HN 0.378 nan 8.210 nan 0.000 0.452 14 K N 4.632 125.034 120.400 0.003 0.000 2.471 14 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 14 K C -1.910 174.685 176.600 -0.008 0.000 0.938 14 K CA -0.669 55.616 56.287 -0.004 0.000 0.796 14 K CB 2.299 34.798 32.500 -0.003 0.000 1.161 14 K HN 0.831 nan 8.250 nan 0.000 0.425 15 I N 2.695 123.255 120.570 -0.017 0.000 2.607 15 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 15 I C 0.324 176.420 176.117 -0.034 0.000 1.129 15 I CA -0.016 61.267 61.300 -0.027 0.000 1.042 15 I CB 1.805 39.785 38.000 -0.034 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.780 113.558 108.800 -0.036 0.000 2.341 16 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.292 16 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.292 16 G C 1.037 175.921 174.900 -0.026 0.000 1.021 16 G CA 0.643 45.722 45.100 -0.036 0.000 0.905 16 G HN 2.094 nan 8.290 nan 0.000 0.508 17 G N -2.149 106.639 108.800 -0.019 0.000 2.179 17 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 17 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 17 G C 0.211 175.102 174.900 -0.015 0.000 0.977 17 G CA 0.964 46.056 45.100 -0.015 0.000 0.641 17 G HN 1.124 nan 8.290 nan 0.000 0.533 18 Q N -0.177 119.612 119.800 -0.018 0.000 2.316 18 Q HA 0.660 5.000 4.340 -0.000 0.000 0.264 18 Q C 0.190 176.182 176.000 -0.014 0.000 0.987 18 Q CA -0.707 55.086 55.803 -0.017 0.000 0.852 18 Q CB 1.791 30.515 28.738 -0.022 0.000 1.287 18 Q HN 0.358 nan 8.270 nan 0.000 0.448 19 L N 2.623 123.839 121.223 -0.011 0.000 2.326 19 L HA 0.450 4.789 4.340 -0.000 0.000 0.278 19 L C -0.006 176.859 176.870 -0.009 0.000 1.092 19 L CA -0.007 54.828 54.840 -0.008 0.000 0.810 19 L CB 0.510 42.566 42.059 -0.005 0.000 1.153 19 L HN 0.449 nan 8.230 nan 0.000 0.439 20 K N 1.809 122.204 120.400 -0.008 0.000 2.509 20 K HA 0.418 4.738 4.320 -0.000 0.000 0.266 20 K C -1.232 175.365 176.600 -0.004 0.000 0.987 20 K CA -0.893 55.389 56.287 -0.009 0.000 0.868 20 K CB 2.726 35.218 32.500 -0.014 0.000 1.421 20 K HN 0.463 nan 8.250 nan 0.000 0.444 21 E N 0.631 120.828 120.200 -0.004 0.000 2.242 21 E HA 0.628 4.978 4.350 -0.000 0.000 0.275 21 E C -1.556 175.042 176.600 -0.003 0.000 1.002 21 E CA -0.630 55.769 56.400 -0.001 0.000 0.841 21 E CB 1.491 31.191 29.700 -0.001 0.000 1.109 21 E HN 0.619 nan 8.360 nan 0.000 0.394 22 A N 3.372 126.191 122.820 -0.001 0.000 2.587 22 A HA 0.508 4.828 4.320 -0.000 0.000 0.293 22 A C -1.904 175.678 177.584 -0.002 0.000 1.087 22 A CA -0.764 51.271 52.037 -0.003 0.000 0.692 22 A CB 1.315 20.313 19.000 -0.003 0.000 1.291 22 A HN 0.534 nan 8.150 nan 0.000 0.407 23 L N 1.302 122.522 121.223 -0.006 0.000 2.275 23 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 23 L C -0.691 176.173 176.870 -0.010 0.000 1.046 23 L CA -0.307 54.529 54.840 -0.008 0.000 0.805 23 L CB 0.814 42.866 42.059 -0.011 0.000 1.193 23 L HN 0.586 nan 8.230 nan 0.000 0.426 24 L N 5.434 126.651 121.223 -0.011 0.000 2.369 24 L HA 0.259 4.599 4.340 -0.000 0.000 0.279 24 L C 0.096 176.955 176.870 -0.019 0.000 1.108 24 L CA 0.248 55.079 54.840 -0.015 0.000 0.852 24 L CB -0.063 41.986 42.059 -0.016 0.000 1.169 24 L HN 0.702 nan 8.230 nan 0.000 0.452 25 N N 1.233 119.922 118.700 -0.018 0.000 2.623 25 N HA 0.111 4.850 4.740 -0.000 0.000 0.256 25 N C 1.004 176.502 175.510 -0.020 0.000 1.045 25 N CA -0.210 52.828 53.050 -0.021 0.000 0.863 25 N CB 1.064 39.539 38.487 -0.021 0.000 1.182 25 N HN 0.646 nan 8.380 nan 0.000 0.523 26 T N -0.830 113.712 114.554 -0.020 0.000 3.035 26 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 26 T C 1.682 176.372 174.700 -0.016 0.000 1.109 26 T CA 0.713 62.804 62.100 -0.016 0.000 1.119 26 T CB -0.025 68.836 68.868 -0.012 0.000 0.900 26 T HN 0.414 nan 8.240 nan 0.000 0.503 27 G N 0.674 109.461 108.800 -0.022 0.000 2.920 27 G HA2 0.480 4.440 3.960 -0.000 0.000 0.208 27 G HA3 0.480 4.440 3.960 -0.000 0.000 0.208 27 G C 0.417 175.301 174.900 -0.027 0.000 1.159 27 G CA 0.043 45.128 45.100 -0.025 0.000 0.784 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.315 123.121 122.820 -0.023 0.000 2.303 28 A HA 0.550 4.870 4.320 -0.000 0.000 0.320 28 A C 0.575 178.151 177.584 -0.013 0.000 1.192 28 A CA -0.514 51.510 52.037 -0.022 0.000 0.821 28 A CB 1.011 19.998 19.000 -0.021 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.862 121.256 120.400 -0.011 0.000 2.144 29 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 29 D C -0.124 176.179 176.300 0.004 0.000 0.978 29 D CA 1.569 55.569 54.000 -0.001 0.000 0.833 29 D CB 0.241 41.044 40.800 0.005 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.555 119.848 120.400 0.004 0.000 2.419 30 D HA 0.244 4.884 4.640 -0.000 0.000 0.234 30 D C -0.340 175.965 176.300 0.008 0.000 1.014 30 D CA -0.356 53.651 54.000 0.012 0.000 0.919 30 D CB 1.624 42.435 40.800 0.019 0.000 1.366 30 D HN -0.274 nan 8.370 nan 0.000 0.490 31 T N 0.615 115.178 114.554 0.015 0.000 2.817 31 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 31 T C -0.049 174.660 174.700 0.015 0.000 0.964 31 T CA -0.400 61.707 62.100 0.012 0.000 1.085 31 T CB 0.758 69.636 68.868 0.016 0.000 0.921 31 T HN 0.055 nan 8.240 nan 0.000 0.502 32 V N 5.329 125.246 119.914 0.005 0.000 2.577 32 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 32 V C -0.624 175.467 176.094 -0.005 0.000 1.042 32 V CA -0.941 61.361 62.300 0.004 0.000 0.872 32 V CB 1.677 33.497 31.823 -0.004 0.000 0.998 32 V HN 0.710 nan 8.190 nan 0.000 0.423 33 I N 2.381 122.946 120.570 -0.007 0.000 2.740 33 I HA 0.497 4.667 4.170 -0.000 0.000 0.303 33 I C 0.512 176.614 176.117 -0.025 0.000 1.044 33 I CA -0.806 60.483 61.300 -0.018 0.000 1.064 33 I CB 2.202 40.187 38.000 -0.025 0.000 1.249 33 I HN 0.684 nan 8.210 nan 0.000 0.433 34 E N 1.655 121.838 120.200 -0.028 0.000 2.422 34 E HA -0.023 4.327 4.350 -0.000 0.000 0.260 34 E C -0.187 176.388 176.600 -0.042 0.000 1.108 34 E CA -0.225 56.156 56.400 -0.031 0.000 0.943 34 E CB 0.485 30.169 29.700 -0.027 0.000 0.961 34 E HN 0.345 nan 8.360 nan 0.000 0.443 35 E N 2.394 122.567 120.200 -0.044 0.000 2.765 35 E HA -0.082 4.268 4.350 -0.000 0.000 0.256 35 E C -0.701 175.864 176.600 -0.059 0.000 0.935 35 E CA 0.984 57.351 56.400 -0.054 0.000 0.954 35 E CB -0.029 29.642 29.700 -0.047 0.000 0.908 35 E HN 0.445 nan 8.360 nan 0.000 0.500 36 M N 1.442 120.995 119.600 -0.079 0.000 2.833 36 M HA 0.377 4.857 4.480 -0.000 0.000 0.270 36 M C -0.999 175.229 176.300 -0.121 0.000 1.209 36 M CA -0.948 54.300 55.300 -0.087 0.000 0.826 36 M CB 1.566 34.113 32.600 -0.089 0.000 1.657 36 M HN 0.218 nan 8.290 nan 0.000 0.492 37 S N 1.202 116.836 115.700 -0.110 0.000 2.499 37 S HA 0.786 5.256 4.470 -0.000 0.000 0.279 37 S C -1.032 173.448 174.600 -0.201 0.000 1.219 37 S CA -0.574 57.552 58.200 -0.124 0.000 1.062 37 S CB 0.284 63.447 63.200 -0.063 0.000 0.978 37 S HN 0.614 nan 8.310 nan 0.000 0.489 38 L N 5.396 126.424 121.223 -0.326 0.000 2.388 38 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 38 L C -2.087 174.656 176.870 -0.210 0.000 0.998 38 L CA -2.163 52.424 54.840 -0.422 0.000 0.817 38 L CB 2.404 43.902 42.059 -0.935 0.000 1.338 38 L HN 0.557 nan 8.230 nan 0.000 0.414 39 P HA 0.446 nan 4.420 nan 0.000 0.276 39 P C 0.015 177.422 177.300 0.178 0.000 1.244 39 P CA 0.183 63.314 63.100 0.051 0.000 0.801 39 P CB 1.373 33.091 31.700 0.030 0.000 1.006 40 G N 1.024 109.938 108.800 0.189 0.000 2.660 40 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 40 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 40 G C -0.713 174.347 174.900 0.266 0.000 1.345 40 G CA -0.762 44.457 45.100 0.198 0.000 0.877 40 G HN 0.723 nan 8.290 nan 0.000 0.549 41 R N -0.149 120.449 120.500 0.163 0.000 2.500 41 R HA 0.538 4.877 4.340 -0.000 0.000 0.275 41 R C 0.432 176.750 176.300 0.031 0.000 1.051 41 R CA 0.087 56.229 56.100 0.069 0.000 1.088 41 R CB 0.813 31.087 30.300 -0.043 0.000 1.063 41 R HN 0.711 nan 8.270 nan 0.000 0.511 42 W N 0.813 121.941 121.300 -0.287 0.000 2.820 42 W HA 0.584 5.244 4.660 -0.000 0.000 0.350 42 W C -1.181 175.182 176.519 -0.260 0.000 1.116 42 W CA -1.069 55.967 57.345 -0.516 0.000 1.146 42 W CB 0.583 29.455 29.460 -0.982 0.000 1.433 42 W HN 0.331 nan 8.180 nan 0.000 0.561 43 K N 1.761 122.155 120.400 -0.009 0.000 2.340 43 K HA 0.496 4.816 4.320 -0.000 0.000 0.244 43 K C -2.510 174.179 176.600 0.149 0.000 0.973 43 K CA -1.754 54.493 56.287 -0.067 0.000 0.828 43 K CB 2.597 35.072 32.500 -0.041 0.000 1.226 43 K HN 0.088 nan 8.250 nan 0.000 0.437 44 P HA 0.218 nan 4.420 nan 0.000 0.282 44 P C -1.409 175.966 177.300 0.124 0.000 1.249 44 P CA -0.393 62.821 63.100 0.190 0.000 0.806 44 P CB 1.099 32.859 31.700 0.099 0.000 0.984 45 K N 1.951 122.431 120.400 0.134 0.000 2.542 45 K HA 0.486 4.806 4.320 -0.000 0.000 0.259 45 K C -1.033 175.636 176.600 0.115 0.000 0.932 45 K CA -0.688 55.662 56.287 0.104 0.000 0.820 45 K CB 1.499 34.056 32.500 0.094 0.000 1.345 45 K HN 0.331 nan 8.250 nan 0.000 0.432 46 M N 5.508 125.187 119.600 0.132 0.000 2.268 46 M HA 0.445 4.925 4.480 -0.000 0.000 0.344 46 M C -0.253 176.222 176.300 0.290 0.000 1.106 46 M CA -0.709 54.718 55.300 0.211 0.000 1.010 46 M CB 0.729 33.432 32.600 0.171 0.000 1.649 46 M HN 0.582 nan 8.290 nan 0.000 0.443 47 I N -0.512 120.207 120.570 0.248 0.000 2.689 47 I HA 0.934 5.104 4.170 -0.000 0.000 0.299 47 I C -0.012 175.940 176.117 -0.274 0.000 1.059 47 I CA -0.915 60.427 61.300 0.070 0.000 1.055 47 I CB 2.316 40.315 38.000 -0.001 0.000 1.243 47 I HN 0.651 nan 8.210 nan 0.000 0.425 48 G N 2.869 111.201 108.800 -0.780 0.000 2.422 48 G HA2 0.670 4.630 3.960 -0.000 0.000 0.317 48 G HA3 0.670 4.630 3.960 -0.000 0.000 0.317 48 G C -0.379 174.174 174.900 -0.577 0.000 1.210 48 G CA -0.511 43.753 45.100 -1.392 0.000 0.930 48 G HN 1.060 nan 8.290 nan 0.000 0.468 49 G N 0.755 109.319 108.800 -0.393 0.000 3.107 49 G HA2 0.424 4.384 3.960 -0.000 0.000 0.232 49 G HA3 0.424 4.384 3.960 -0.000 0.000 0.232 49 G C 0.915 175.719 174.900 -0.161 0.000 1.339 49 G CA -0.720 44.252 45.100 -0.213 0.000 1.033 49 G HN 0.514 nan 8.290 nan 0.000 0.567 50 I N 0.117 120.627 120.570 -0.100 0.000 2.361 50 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 50 I C 2.343 178.427 176.117 -0.055 0.000 1.133 50 I CA 1.576 62.835 61.300 -0.069 0.000 1.413 50 I CB 0.141 38.112 38.000 -0.049 0.000 1.073 50 I HN 0.509 nan 8.210 nan 0.000 0.424 51 G N -0.350 108.418 108.800 -0.054 0.000 3.088 51 G HA2 0.467 4.427 3.960 -0.000 0.000 0.217 51 G HA3 0.467 4.427 3.960 -0.000 0.000 0.217 51 G C 0.470 175.360 174.900 -0.017 0.000 1.159 51 G CA 0.529 45.612 45.100 -0.028 0.000 0.760 51 G HN 0.600 nan 8.290 nan 0.000 0.550 52 G N -1.035 107.737 108.800 -0.046 0.000 2.359 52 G HA2 0.209 4.169 3.960 -0.000 0.000 0.303 52 G HA3 0.209 4.169 3.960 -0.000 0.000 0.303 52 G C -1.297 173.573 174.900 -0.049 0.000 1.293 52 G CA -1.195 43.912 45.100 0.010 0.000 0.964 52 G HN 0.083 nan 8.290 nan 0.000 0.531 53 F N 0.600 120.552 119.950 0.004 0.000 2.379 53 F HA 0.774 5.300 4.527 -0.000 0.000 0.332 53 F C 1.176 176.980 175.800 0.006 0.000 1.096 53 F CA -0.001 58.002 58.000 0.006 0.000 1.105 53 F CB 1.572 40.576 39.000 0.007 0.000 1.189 53 F HN 0.591 nan 8.300 nan 0.000 0.515 54 I N -0.776 119.900 120.570 0.178 0.000 2.969 54 I HA 0.533 4.703 4.170 -0.000 0.000 0.307 54 I C -1.414 174.776 176.117 0.121 0.000 1.149 54 I CA -1.221 60.145 61.300 0.110 0.000 1.008 54 I CB 2.284 40.310 38.000 0.044 0.000 1.232 54 I HN 0.379 nan 8.210 nan 0.000 0.435 55 K N 3.709 124.161 120.400 0.086 0.000 2.276 55 K HA 0.584 4.904 4.320 -0.000 0.000 0.283 55 K C -0.487 176.137 176.600 0.040 0.000 1.044 55 K CA -0.591 55.742 56.287 0.076 0.000 0.944 55 K CB 1.854 34.397 32.500 0.071 0.000 1.012 55 K HN 0.587 nan 8.250 nan 0.000 0.472 56 V N -0.269 119.671 119.914 0.043 0.000 3.141 56 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 56 V C -0.752 175.324 176.094 -0.031 0.000 1.157 56 V CA -1.386 60.910 62.300 -0.007 0.000 1.041 56 V CB 1.918 33.750 31.823 0.015 0.000 1.071 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.563 121.973 120.500 -0.150 0.000 2.255 57 R HA 0.468 4.808 4.340 -0.000 0.000 0.326 57 R C -0.670 175.603 176.300 -0.045 0.000 0.986 57 R CA -0.386 55.552 56.100 -0.271 0.000 0.847 57 R CB 1.676 31.469 30.300 -0.845 0.000 1.111 57 R HN 0.888 nan 8.270 nan 0.000 0.452 58 Q N 3.489 123.319 119.800 0.050 0.000 2.331 58 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 58 Q C -1.453 174.527 176.000 -0.034 0.000 0.957 58 Q CA -0.468 55.370 55.803 0.058 0.000 0.923 58 Q CB 0.726 29.512 28.738 0.080 0.000 1.212 58 Q HN 0.496 nan 8.270 nan 0.000 0.443 59 Y N 2.378 122.747 120.300 0.115 0.000 2.331 59 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 59 Y C -0.252 175.692 175.900 0.072 0.000 0.992 59 Y CA -0.798 57.367 58.100 0.108 0.000 1.121 59 Y CB 1.473 39.981 38.460 0.079 0.000 1.184 59 Y HN 0.589 nan 8.280 nan 0.000 0.469 60 D N 1.789 122.304 120.400 0.191 0.000 2.217 60 D HA 0.180 4.819 4.640 -0.000 0.000 0.248 60 D C -0.189 176.177 176.300 0.111 0.000 1.008 60 D CA -0.398 53.676 54.000 0.122 0.000 0.914 60 D CB 1.461 42.309 40.800 0.080 0.000 1.182 60 D HN 0.607 nan 8.370 nan 0.000 0.451 61 Q N 0.080 119.927 119.800 0.079 0.000 2.478 61 Q HA -0.163 4.177 4.340 -0.000 0.000 0.286 61 Q C -0.820 175.216 176.000 0.059 0.000 1.299 61 Q CA 0.231 56.070 55.803 0.060 0.000 0.826 61 Q CB -0.555 28.215 28.738 0.053 0.000 1.199 61 Q HN 0.362 nan 8.270 nan 0.000 0.451 62 I N 1.371 121.977 120.570 0.060 0.000 2.395 62 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 62 I C 0.956 177.088 176.117 0.024 0.000 1.023 62 I CA -0.302 61.022 61.300 0.039 0.000 1.350 62 I CB 0.901 38.921 38.000 0.033 0.000 1.409 62 I HN 0.187 nan 8.210 nan 0.000 0.507 63 I N 7.139 127.718 120.570 0.014 0.000 2.416 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 63 I C 0.116 176.236 176.117 0.005 0.000 1.051 63 I CA 0.115 61.422 61.300 0.012 0.000 1.375 63 I CB 0.834 38.839 38.000 0.009 0.000 1.407 63 I HN 0.443 nan 8.210 nan 0.000 0.516 64 I N 6.130 126.706 120.570 0.011 0.000 2.656 64 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 64 I C -0.904 175.225 176.117 0.019 0.000 1.144 64 I CA -0.430 60.876 61.300 0.010 0.000 1.038 64 I CB 2.144 40.149 38.000 0.008 0.000 1.244 64 I HN 0.607 nan 8.210 nan 0.000 0.420 65 E N 7.318 127.529 120.200 0.018 0.000 2.175 65 E HA 0.542 4.891 4.350 -0.000 0.000 0.278 65 E C -1.414 175.209 176.600 0.039 0.000 0.969 65 E CA -0.686 55.732 56.400 0.030 0.000 0.796 65 E CB 1.485 31.195 29.700 0.017 0.000 1.104 65 E HN 0.523 nan 8.360 nan 0.000 0.395 66 I N 3.641 124.252 120.570 0.068 0.000 2.448 66 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 66 I C 0.192 176.381 176.117 0.120 0.000 1.027 66 I CA -0.397 60.944 61.300 0.068 0.000 1.111 66 I CB 1.728 39.757 38.000 0.048 0.000 1.236 66 I HN 0.769 nan 8.210 nan 0.000 0.452 67 A N 4.674 127.550 122.820 0.093 0.000 2.822 67 A HA -0.082 4.238 4.320 -0.000 0.000 0.287 67 A C 1.485 179.159 177.584 0.150 0.000 1.479 67 A CA 1.052 53.161 52.037 0.120 0.000 0.779 67 A CB -1.858 17.222 19.000 0.134 0.000 1.022 67 A HN 1.896 nan 8.150 nan 0.000 0.532 68 G N -2.780 106.059 108.800 0.065 0.000 2.176 68 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 68 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 68 G C -0.116 174.707 174.900 -0.129 0.000 0.979 68 G CA 0.987 46.062 45.100 -0.042 0.000 0.641 68 G HN 1.736 nan 8.290 nan 0.000 0.530 69 H N -0.007 119.065 119.070 0.002 0.000 2.467 69 H HA 0.615 5.170 4.556 -0.000 0.000 0.326 69 H C 0.296 175.626 175.328 0.003 0.000 1.094 69 H CA -0.316 55.734 56.048 0.003 0.000 1.253 69 H CB 1.532 31.296 29.762 0.004 0.000 1.439 69 H HN 0.245 nan 8.280 nan 0.000 0.479 70 K N 2.062 122.518 120.400 0.094 0.000 2.276 70 K HA 0.628 4.948 4.320 -0.000 0.000 0.283 70 K C -0.999 175.639 176.600 0.063 0.000 1.044 70 K CA -0.344 55.978 56.287 0.058 0.000 0.944 70 K CB 0.543 33.062 32.500 0.030 0.000 1.012 70 K HN 0.718 nan 8.250 nan 0.000 0.472 71 A N 4.683 127.530 122.820 0.046 0.000 2.498 71 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 71 A C -1.235 176.367 177.584 0.029 0.000 1.075 71 A CA -0.877 51.182 52.037 0.037 0.000 0.714 71 A CB 0.937 19.957 19.000 0.033 0.000 1.299 71 A HN 0.687 nan 8.150 nan 0.000 0.407 72 I N 1.451 122.037 120.570 0.028 0.000 2.497 72 I HA 0.628 4.797 4.170 -0.000 0.000 0.284 72 I C 0.370 176.506 176.117 0.031 0.000 1.060 72 I CA -0.138 61.179 61.300 0.028 0.000 1.071 72 I CB 1.890 39.906 38.000 0.026 0.000 1.216 72 I HN 0.986 nan 8.210 nan 0.000 0.442 73 G N 3.334 112.156 108.800 0.036 0.000 2.428 73 G HA2 0.333 4.293 3.960 -0.000 0.000 0.305 73 G HA3 0.333 4.293 3.960 -0.000 0.000 0.305 73 G C -1.258 173.675 174.900 0.054 0.000 1.260 73 G CA -0.427 44.698 45.100 0.041 0.000 0.853 73 G HN 0.260 nan 8.290 nan 0.000 0.480 74 T N 0.451 115.039 114.554 0.056 0.000 2.832 74 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 74 T C -0.267 174.478 174.700 0.076 0.000 0.968 74 T CA 0.030 62.175 62.100 0.076 0.000 1.107 74 T CB 1.276 70.183 68.868 0.066 0.000 0.916 74 T HN 0.530 nan 8.240 nan 0.000 0.517 75 V N 5.194 125.173 119.914 0.109 0.000 2.531 75 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 75 V C -0.187 175.994 176.094 0.145 0.000 1.034 75 V CA -0.910 61.447 62.300 0.095 0.000 0.865 75 V CB 1.646 33.506 31.823 0.062 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 4.923 126.204 121.223 0.097 0.000 2.307 76 L HA 0.661 5.001 4.340 -0.000 0.000 0.282 76 L C -0.566 176.345 176.870 0.069 0.000 1.051 76 L CA -0.757 54.139 54.840 0.093 0.000 0.804 76 L CB 1.713 43.806 42.059 0.056 0.000 1.197 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 V N 2.036 121.993 119.914 0.071 0.000 2.448 77 V HA 0.918 5.038 4.120 -0.000 0.000 0.295 77 V C 0.377 176.451 176.094 -0.034 0.000 1.025 77 V CA -0.213 62.096 62.300 0.015 0.000 0.859 77 V CB 1.224 33.064 31.823 0.028 0.000 0.988 77 V HN 1.015 nan 8.190 nan 0.000 0.431 78 G N 5.207 113.986 108.800 -0.034 0.000 2.428 78 G HA2 0.471 4.431 3.960 -0.000 0.000 0.304 78 G HA3 0.471 4.431 3.960 -0.000 0.000 0.304 78 G C -3.231 171.651 174.900 -0.030 0.000 1.303 78 G CA -0.613 44.462 45.100 -0.041 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.218 nan 4.420 nan 0.000 0.237 79 P C -0.051 177.238 177.300 -0.018 0.000 1.788 79 P CA 0.351 63.439 63.100 -0.020 0.000 1.061 79 P CB 0.184 31.875 31.700 -0.015 0.000 1.967 80 T N 2.057 116.600 114.554 -0.020 0.000 2.907 80 T HA 0.382 4.732 4.350 -0.000 0.000 0.284 80 T C -1.584 173.105 174.700 -0.019 0.000 1.004 80 T CA -2.211 59.877 62.100 -0.020 0.000 1.063 80 T CB 0.955 69.811 68.868 -0.020 0.000 0.992 80 T HN -0.053 nan 8.240 nan 0.000 0.483 81 P HA 0.116 nan 4.420 nan 0.000 0.220 81 P C -0.218 177.073 177.300 -0.015 0.000 1.148 81 P CA 0.349 63.439 63.100 -0.016 0.000 0.803 81 P CB 0.279 31.969 31.700 -0.017 0.000 0.782 82 V N -0.944 118.961 119.914 -0.016 0.000 3.087 82 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 82 V C -1.349 174.736 176.094 -0.015 0.000 1.187 82 V CA -1.140 61.152 62.300 -0.014 0.000 0.999 82 V CB 2.213 34.029 31.823 -0.013 0.000 1.049 82 V HN -0.235 nan 8.190 nan 0.000 0.431 83 N N 5.034 123.726 118.700 -0.013 0.000 2.483 83 N HA 0.369 5.108 4.740 -0.000 0.000 0.264 83 N C -0.373 175.130 175.510 -0.011 0.000 1.197 83 N CA 0.245 53.288 53.050 -0.013 0.000 0.927 83 N CB 0.787 39.266 38.487 -0.013 0.000 1.065 83 N HN 0.744 nan 8.380 nan 0.000 0.461 84 I N -0.875 119.688 120.570 -0.011 0.000 2.465 84 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 84 I C -0.795 175.318 176.117 -0.007 0.000 1.014 84 I CA -0.941 60.353 61.300 -0.011 0.000 1.093 84 I CB 1.647 39.638 38.000 -0.015 0.000 1.267 84 I HN 0.060 nan 8.210 nan 0.000 0.431 85 I N 5.685 126.250 120.570 -0.007 0.000 2.297 85 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 85 I C 0.963 177.075 176.117 -0.008 0.000 1.033 85 I CA 0.104 61.401 61.300 -0.005 0.000 1.253 85 I CB 0.507 38.504 38.000 -0.005 0.000 1.396 85 I HN 0.871 nan 8.210 nan 0.000 0.476 86 G N 5.783 114.581 108.800 -0.004 0.000 2.557 86 G HA2 0.387 4.347 3.960 -0.000 0.000 0.302 86 G HA3 0.387 4.347 3.960 -0.000 0.000 0.302 86 G C 0.865 175.762 174.900 -0.005 0.000 1.311 86 G CA -0.530 44.566 45.100 -0.006 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N -0.449 120.049 120.500 -0.004 0.000 2.152 87 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 87 R C 2.369 178.669 176.300 -0.000 0.000 1.117 87 R CA 1.584 57.682 56.100 -0.004 0.000 0.981 87 R CB -0.351 29.947 30.300 -0.003 0.000 0.870 87 R HN 0.797 nan 8.270 nan 0.000 0.451 88 N N 0.577 119.280 118.700 0.005 0.000 2.205 88 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 88 N C 1.503 177.019 175.510 0.009 0.000 1.015 88 N CA 1.214 54.270 53.050 0.010 0.000 0.862 88 N CB -0.182 38.315 38.487 0.017 0.000 0.986 88 N HN 0.201 nan 8.380 nan 0.000 0.429 89 L N -0.479 120.748 121.223 0.006 0.000 2.470 89 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 89 L C 2.068 178.933 176.870 -0.009 0.000 1.071 89 L CA -0.024 54.819 54.840 0.004 0.000 0.850 89 L CB -0.167 41.897 42.059 0.009 0.000 1.040 89 L HN 0.157 nan 8.230 nan 0.000 0.475 90 L N 0.298 121.513 121.223 -0.015 0.000 2.079 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 90 L C 2.837 179.688 176.870 -0.031 0.000 1.081 90 L CA 1.985 56.807 54.840 -0.029 0.000 0.752 90 L CB -1.029 41.014 42.059 -0.026 0.000 0.896 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.415 111.128 114.554 -0.018 0.000 2.833 91 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 91 T C 1.760 176.451 174.700 -0.014 0.000 1.054 91 T CA 1.000 63.091 62.100 -0.015 0.000 1.135 91 T CB -0.285 68.579 68.868 -0.006 0.000 0.869 91 T HN 0.389 nan 8.240 nan 0.000 0.466 92 Q N 0.912 120.707 119.800 -0.008 0.000 2.224 92 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 92 Q C 2.359 178.357 176.000 -0.003 0.000 0.970 92 Q CA 1.317 57.121 55.803 0.002 0.000 0.865 92 Q CB -0.412 28.334 28.738 0.013 0.000 0.922 92 Q HN 0.852 nan 8.270 nan 0.000 0.445 93 I N -4.054 116.495 120.570 -0.035 0.000 3.793 93 I HA 0.340 4.510 4.170 -0.000 0.000 0.315 93 I C 0.816 176.850 176.117 -0.139 0.000 1.275 93 I CA 0.564 61.808 61.300 -0.093 0.000 1.214 93 I CB 0.033 37.928 38.000 -0.174 0.000 1.018 93 I HN 0.136 nan 8.210 nan 0.000 0.439 94 G N 1.704 110.459 108.800 -0.075 0.000 2.149 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.235 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.235 94 G C 0.278 175.135 174.900 -0.071 0.000 1.018 94 G CA -0.013 45.052 45.100 -0.059 0.000 0.728 94 G HN 0.928 nan 8.290 nan 0.000 0.508 95 A N 0.051 122.824 122.820 -0.077 0.000 2.354 95 A HA 0.885 5.205 4.320 -0.000 0.000 0.269 95 A C 0.750 178.311 177.584 -0.039 0.000 1.109 95 A CA 0.953 52.950 52.037 -0.067 0.000 0.800 95 A CB 0.675 19.634 19.000 -0.069 0.000 1.045 95 A HN 1.856 nan 8.150 nan 0.000 0.489 96 T N -0.343 114.192 114.554 -0.031 0.000 2.906 96 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 96 T C -0.766 173.930 174.700 -0.006 0.000 1.075 96 T CA -0.730 61.359 62.100 -0.019 0.000 1.005 96 T CB 1.062 69.915 68.868 -0.024 0.000 1.136 96 T HN 0.590 nan 8.240 nan 0.000 0.498 97 L N 2.121 123.349 121.223 0.009 0.000 2.307 97 L HA 0.587 4.926 4.340 -0.000 0.000 0.282 97 L C -0.546 176.349 176.870 0.042 0.000 1.051 97 L CA -0.337 54.530 54.840 0.046 0.000 0.804 97 L CB 0.784 42.889 42.059 0.076 0.000 1.197 97 L HN 0.756 nan 8.230 nan 0.000 0.431 98 N N 4.845 123.589 118.700 0.073 0.000 2.249 98 N HA 0.615 5.355 4.740 -0.000 0.000 0.296 98 N C -1.373 174.225 175.510 0.146 0.000 1.051 98 N CA -0.198 52.861 53.050 0.015 0.000 0.815 98 N CB 2.328 40.814 38.487 -0.002 0.000 1.487 98 N HN 0.482 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574