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 3dl3_1_D DATA FIRST_RESID 4 DATA SEQUENCE LRIPKNWTIQ RSTPFFTKDN VPEALLTHHN TAVDVFGQIC VXEGVVTYYG DATA SEQUENCE FANSEATEPE IKVVINAGQF ATSPPQYWHR IELSDDAQFN INFWSD 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.852 176.870 -0.030 0.000 1.165 4 L CA 0.000 54.868 54.840 0.046 0.000 0.813 4 L CB 0.000 42.175 42.059 0.193 0.000 0.961 5 R N 2.053 122.459 120.500 -0.158 0.000 2.778 5 R HA 0.778 5.118 4.340 0.000 0.000 0.277 5 R C -0.960 174.905 176.300 -0.725 0.000 0.977 5 R CA -0.877 54.990 56.100 -0.389 0.000 0.950 5 R CB 1.892 32.023 30.300 -0.282 0.000 1.165 5 R HN 0.429 nan 8.270 nan 0.000 0.474 6 I N 2.602 122.535 120.570 -1.062 0.000 2.471 6 I HA 0.165 4.335 4.170 0.000 0.000 0.286 6 I C -1.818 173.850 176.117 -0.748 0.000 1.079 6 I CA -2.080 58.448 61.300 -1.287 0.000 1.398 6 I CB 0.722 37.952 38.000 -1.283 0.000 1.403 6 I HN 0.365 nan 8.210 nan 0.000 0.530 7 P HA -0.032 nan 4.420 nan 0.000 0.266 7 P C 0.571 177.755 177.300 -0.193 0.000 1.193 7 P CA -0.119 62.708 63.100 -0.455 0.000 0.770 7 P CB 0.636 31.941 31.700 -0.658 0.000 0.836 8 K N 3.118 123.464 120.400 -0.090 0.000 2.097 8 K HA -0.182 4.138 4.320 0.000 0.000 0.206 8 K C 1.334 177.997 176.600 0.104 0.000 1.049 8 K CA 1.554 57.832 56.287 -0.015 0.000 0.933 8 K CB -0.136 32.356 32.500 -0.013 0.000 0.717 8 K HN 0.497 nan 8.250 nan 0.000 0.442 9 N N -0.595 118.215 118.700 0.183 0.000 2.467 9 N HA -0.100 4.641 4.740 0.000 0.000 0.184 9 N C -0.150 175.586 175.510 0.377 0.000 1.106 9 N CA 0.137 53.333 53.050 0.244 0.000 0.892 9 N CB -0.141 38.477 38.487 0.218 0.000 0.969 9 N HN 0.048 nan 8.380 nan 0.000 0.454 10 W N 2.449 123.826 121.300 0.129 0.000 2.126 10 W HA 0.319 4.979 4.660 0.000 0.000 0.346 10 W C 1.102 177.851 176.519 0.384 0.000 1.279 10 W CA -0.013 57.471 57.345 0.231 0.000 1.259 10 W CB 0.476 30.086 29.460 0.249 0.000 1.133 10 W HN -0.014 nan 8.180 nan 0.000 0.592 11 T N -1.180 113.670 114.554 0.492 0.000 2.838 11 T HA 0.642 4.992 4.350 0.000 0.000 0.292 11 T C -0.751 173.876 174.700 -0.121 0.000 1.113 11 T CA -1.015 61.226 62.100 0.235 0.000 1.008 11 T CB 1.066 69.959 68.868 0.040 0.000 1.259 11 T HN 0.219 nan 8.240 nan 0.000 0.520 12 I N 2.710 122.887 120.570 -0.655 0.000 2.322 12 I HA 0.164 4.335 4.170 0.000 0.000 0.292 12 I C 1.973 177.906 176.117 -0.308 0.000 1.060 12 I CA -0.500 60.361 61.300 -0.732 0.000 1.309 12 I CB 1.239 38.683 38.000 -0.926 0.000 1.415 12 I HN 0.846 nan 8.210 nan 0.000 0.492 13 Q N 7.853 127.559 119.800 -0.157 0.000 2.187 13 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 13 Q C 0.205 176.161 176.000 -0.072 0.000 0.957 13 Q CA 0.561 56.309 55.803 -0.093 0.000 0.857 13 Q CB 0.276 28.980 28.738 -0.056 0.000 0.929 13 Q HN 0.756 nan 8.270 nan 0.000 0.453 14 R N -1.020 119.465 120.500 -0.025 0.000 2.663 14 R HA 0.653 4.993 4.340 0.000 0.000 0.267 14 R C -1.583 174.774 176.300 0.095 0.000 1.038 14 R CA -0.681 55.431 56.100 0.020 0.000 0.886 14 R CB 1.586 31.908 30.300 0.037 0.000 1.249 14 R HN -0.068 nan 8.270 nan 0.000 0.463 15 S N 0.797 116.512 115.700 0.024 0.000 2.538 15 S HA 0.495 4.966 4.470 0.000 0.000 0.288 15 S C -0.574 174.013 174.600 -0.020 0.000 1.108 15 S CA -0.664 57.522 58.200 -0.023 0.000 0.971 15 S CB 2.001 65.110 63.200 -0.152 0.000 1.041 15 S HN 0.718 nan 8.310 nan 0.000 0.483 16 T N 1.210 115.754 114.554 -0.017 0.000 2.874 16 T HA 0.596 4.946 4.350 0.000 0.000 0.281 16 T C -2.428 172.019 174.700 -0.422 0.000 0.994 16 T CA -1.521 60.515 62.100 -0.105 0.000 1.015 16 T CB 0.435 69.334 68.868 0.052 0.000 1.028 16 T HN 0.336 nan 8.240 nan 0.000 0.523 17 P HA 0.334 nan 4.420 nan 0.000 0.289 17 P C -0.643 176.090 177.300 -0.944 0.000 1.299 17 P CA -0.744 61.981 63.100 -0.624 0.000 0.766 17 P CB 0.361 31.809 31.700 -0.421 0.000 1.226 18 F N -0.634 118.983 119.950 -0.555 0.000 2.456 18 F HA 0.250 4.777 4.527 0.000 0.000 0.358 18 F C 0.583 176.037 175.800 -0.577 0.000 1.095 18 F CA 0.701 58.395 58.000 -0.511 0.000 1.216 18 F CB -0.346 38.511 39.000 -0.238 0.000 1.125 18 F HN 0.025 nan 8.300 nan 0.000 0.549 19 F N 0.942 120.766 119.950 -0.210 0.000 2.492 19 F HA 0.652 5.179 4.527 0.000 0.000 0.327 19 F C 0.433 176.153 175.800 -0.133 0.000 1.079 19 F CA -0.927 56.901 58.000 -0.287 0.000 0.967 19 F CB 1.841 40.487 39.000 -0.590 0.000 1.169 19 F HN 0.445 nan 8.300 nan 0.000 0.472 20 T N -2.270 112.432 114.554 0.247 0.000 2.716 20 T HA 0.332 4.682 4.350 0.000 0.000 0.286 20 T C 0.645 175.478 174.700 0.223 0.000 1.052 20 T CA -0.861 61.378 62.100 0.231 0.000 1.024 20 T CB 1.637 70.587 68.868 0.137 0.000 1.349 20 T HN 0.627 nan 8.240 nan 0.000 0.525 21 K N 0.178 120.684 120.400 0.177 0.000 2.283 21 K HA -0.078 4.242 4.320 0.000 0.000 0.202 21 K C 0.855 177.519 176.600 0.106 0.000 1.048 21 K CA 1.596 57.967 56.287 0.140 0.000 0.948 21 K CB -0.342 32.224 32.500 0.110 0.000 0.742 21 K HN 0.530 nan 8.250 nan 0.000 0.458 22 D N 1.528 121.989 120.400 0.102 0.000 2.249 22 D HA -0.094 4.546 4.640 0.000 0.000 0.205 22 D C 0.837 177.187 176.300 0.084 0.000 0.962 22 D CA 0.918 54.966 54.000 0.081 0.000 0.860 22 D CB -0.030 40.812 40.800 0.070 0.000 0.955 22 D HN 0.542 nan 8.370 nan 0.000 0.505 23 N N 0.255 119.024 118.700 0.114 0.000 2.167 23 N HA -0.017 4.723 4.740 0.000 0.000 0.234 23 N C -0.051 175.528 175.510 0.115 0.000 1.312 23 N CA -0.232 52.891 53.050 0.121 0.000 0.861 23 N CB 0.335 38.911 38.487 0.149 0.000 1.217 23 N HN -0.061 nan 8.380 nan 0.000 0.504 24 V N 2.361 122.312 119.914 0.063 0.000 2.740 24 V HA 0.287 4.407 4.120 0.000 0.000 0.303 24 V C -2.208 173.755 176.094 -0.219 0.000 1.054 24 V CA -0.951 61.257 62.300 -0.155 0.000 1.106 24 V CB 0.495 32.328 31.823 0.017 0.000 0.957 24 V HN 0.075 nan 8.190 nan 0.000 0.486 25 P HA 0.282 nan 4.420 nan 0.000 0.282 25 P C 0.500 177.701 177.300 -0.165 0.000 1.274 25 P CA -0.183 62.764 63.100 -0.255 0.000 0.770 25 P CB 0.632 32.142 31.700 -0.318 0.000 0.867 26 E N 2.616 122.761 120.200 -0.091 0.000 2.253 26 E HA -0.300 4.050 4.350 0.000 0.000 0.202 26 E C 1.770 178.324 176.600 -0.077 0.000 1.014 26 E CA 1.563 57.929 56.400 -0.056 0.000 0.823 26 E CB -0.295 29.385 29.700 -0.034 0.000 0.736 26 E HN 0.542 nan 8.360 nan 0.000 0.478 27 A N 0.986 123.732 122.820 -0.122 0.000 1.978 27 A HA -0.167 4.153 4.320 0.000 0.000 0.220 27 A C 2.150 179.543 177.584 -0.318 0.000 1.170 27 A CA 1.124 53.048 52.037 -0.188 0.000 0.636 27 A CB -0.442 18.441 19.000 -0.196 0.000 0.810 27 A HN 0.158 nan 8.150 nan 0.000 0.448 28 L N -1.495 119.592 121.223 -0.227 0.000 2.179 28 L HA -0.035 4.305 4.340 0.000 0.000 0.208 28 L C 1.962 178.864 176.870 0.053 0.000 1.096 28 L CA 0.270 55.033 54.840 -0.128 0.000 0.779 28 L CB -0.320 41.768 42.059 0.049 0.000 0.922 28 L HN 0.247 nan 8.230 nan 0.000 0.443 29 L N -0.276 120.971 121.223 0.039 0.000 2.551 29 L HA -0.018 4.322 4.340 0.000 0.000 0.228 29 L C 1.334 178.264 176.870 0.100 0.000 1.153 29 L CA 0.994 55.886 54.840 0.087 0.000 0.851 29 L CB -0.964 41.133 42.059 0.063 0.000 0.959 29 L HN 0.346 nan 8.230 nan 0.000 0.451 30 T N -4.287 110.318 114.554 0.085 0.000 2.952 30 T HA 0.182 4.532 4.350 0.000 0.000 0.286 30 T C 0.150 174.985 174.700 0.225 0.000 1.024 30 T CA -0.729 61.444 62.100 0.121 0.000 1.029 30 T CB 0.992 69.904 68.868 0.073 0.000 1.094 30 T HN 0.124 nan 8.240 nan 0.000 0.515 31 H N 3.495 122.611 119.070 0.076 0.000 3.253 31 H HA 0.134 4.690 4.556 0.000 0.000 0.250 31 H C -0.112 175.332 175.328 0.194 0.000 1.051 31 H CA 0.373 56.448 56.048 0.045 0.000 1.458 31 H CB -0.510 29.165 29.762 -0.145 0.000 1.549 31 H HN 0.913 nan 8.280 nan 0.000 0.506 32 H N 2.982 121.882 119.070 -0.282 0.000 2.947 32 H HA 0.329 4.885 4.556 0.000 0.000 0.290 32 H C -1.294 173.559 175.328 -0.792 0.000 1.430 32 H CA -1.001 54.827 56.048 -0.368 0.000 1.189 32 H CB 1.184 30.793 29.762 -0.256 0.000 1.875 32 H HN 0.691 nan 8.280 nan 0.000 0.568 33 N N -0.626 117.348 118.700 -1.211 0.000 2.405 33 N HA 0.390 5.130 4.740 0.000 0.000 0.285 33 N C -0.566 174.665 175.510 -0.465 0.000 1.262 33 N CA -0.597 51.776 53.050 -1.129 0.000 0.773 33 N CB 2.693 40.157 38.487 -1.706 0.000 1.490 33 N HN 0.798 nan 8.380 nan 0.000 0.486 34 T N -1.897 112.556 114.554 -0.168 0.000 2.788 34 T HA 0.539 4.889 4.350 0.000 0.000 0.280 34 T C 0.884 175.576 174.700 -0.014 0.000 0.984 34 T CA -0.688 61.456 62.100 0.075 0.000 0.972 34 T CB 0.617 69.637 68.868 0.253 0.000 1.039 34 T HN 0.773 nan 8.240 nan 0.000 0.530 35 A N 0.847 123.687 122.820 0.034 0.000 2.567 35 A HA 0.262 4.583 4.320 0.000 0.000 0.236 35 A C 1.997 179.583 177.584 0.003 0.000 1.088 35 A CA 0.050 52.085 52.037 -0.004 0.000 0.776 35 A CB -0.442 18.557 19.000 -0.001 0.000 1.033 35 A HN 1.754 nan 8.150 nan 0.000 0.513 36 V N -2.028 117.885 119.914 -0.002 0.000 2.568 36 V HA -0.083 4.037 4.120 0.000 0.000 0.253 36 V C 0.376 176.493 176.094 0.038 0.000 1.072 36 V CA 2.348 64.656 62.300 0.012 0.000 1.084 36 V CB -0.587 31.245 31.823 0.014 0.000 0.676 36 V HN 0.697 nan 8.190 nan 0.000 0.469 37 D N -0.331 120.105 120.400 0.061 0.000 2.914 37 D HA 0.412 5.052 4.640 0.000 0.000 0.349 37 D C -0.613 175.824 176.300 0.228 0.000 1.540 37 D CA 0.113 54.193 54.000 0.134 0.000 0.778 37 D CB 1.509 42.380 40.800 0.117 0.000 1.213 37 D HN 0.393 nan 8.370 nan 0.000 0.451 38 V N 0.874 120.906 119.914 0.196 0.000 2.735 38 V HA 0.453 4.573 4.120 0.000 0.000 0.310 38 V C -0.504 175.789 176.094 0.331 0.000 1.061 38 V CA -0.767 61.742 62.300 0.348 0.000 0.913 38 V CB 2.309 34.303 31.823 0.285 0.000 1.005 38 V HN -0.044 nan 8.190 nan 0.000 0.428 39 F N 2.070 122.325 119.950 0.509 0.000 2.410 39 F HA 0.653 5.180 4.527 0.000 0.000 0.349 39 F C 0.983 176.999 175.800 0.360 0.000 1.117 39 F CA -0.244 57.959 58.000 0.338 0.000 1.104 39 F CB 1.582 40.714 39.000 0.220 0.000 1.122 39 F HN 0.562 nan 8.300 nan 0.000 0.483 40 G N 3.780 112.848 108.800 0.446 0.000 2.356 40 G HA2 0.296 4.257 3.960 0.000 0.000 0.312 40 G HA3 0.296 4.257 3.960 0.000 0.000 0.312 40 G C -1.122 173.861 174.900 0.137 0.000 1.096 40 G CA -0.500 44.743 45.100 0.239 0.000 0.950 40 G HN 0.569 nan 8.290 nan 0.000 0.428 41 Q N 3.137 122.981 119.800 0.073 0.000 2.340 41 Q HA 0.399 4.739 4.340 0.000 0.000 0.259 41 Q C -0.645 175.376 176.000 0.035 0.000 0.964 41 Q CA -0.529 55.306 55.803 0.053 0.000 0.900 41 Q CB 0.954 29.738 28.738 0.077 0.000 1.228 41 Q HN 0.511 nan 8.270 nan 0.000 0.449 42 I N 4.035 124.668 120.570 0.106 0.000 2.312 42 I HA 0.287 4.457 4.170 0.000 0.000 0.290 42 I C -0.602 175.656 176.117 0.236 0.000 1.008 42 I CA -0.751 60.659 61.300 0.183 0.000 1.226 42 I CB 1.149 39.251 38.000 0.169 0.000 1.371 42 I HN 0.608 nan 8.210 nan 0.000 0.468 43 C N 6.709 126.168 119.300 0.265 0.000 2.303 43 C HA 0.606 5.066 4.460 0.000 0.000 0.326 43 C C 0.700 175.896 174.990 0.342 0.000 1.285 43 C CA -0.567 58.624 59.018 0.289 0.000 1.675 43 C CB 0.828 28.695 27.740 0.212 0.000 2.289 43 C HN 0.495 nan 8.230 nan 0.000 0.512 47 G N 0.228 109.054 108.800 0.044 0.000 2.601 47 G HA2 -0.102 3.858 3.960 0.000 0.000 0.252 47 G HA3 -0.102 3.858 3.960 0.000 0.000 0.252 47 G C -0.880 174.050 174.900 0.050 0.000 1.294 47 G CA -0.270 44.860 45.100 0.050 0.000 0.912 47 G HN 1.158 nan 8.290 nan 0.000 0.574 48 V N -0.551 119.391 119.914 0.047 0.000 2.656 48 V HA 0.652 4.772 4.120 0.000 0.000 0.307 48 V C 0.137 176.240 176.094 0.015 0.000 1.051 48 V CA -0.655 61.661 62.300 0.028 0.000 0.893 48 V CB 1.850 33.682 31.823 0.015 0.000 0.999 48 V HN 0.991 nan 8.190 nan 0.000 0.426 49 V N 2.848 122.752 119.914 -0.016 0.000 2.448 49 V HA 0.518 4.639 4.120 0.000 0.000 0.295 49 V C 0.025 176.090 176.094 -0.048 0.000 1.025 49 V CA -0.317 61.943 62.300 -0.067 0.000 0.859 49 V CB 2.282 33.998 31.823 -0.178 0.000 0.988 49 V HN 0.966 nan 8.190 nan 0.000 0.431 50 T N 4.784 119.309 114.554 -0.049 0.000 2.771 50 T HA 0.441 4.791 4.350 0.000 0.000 0.281 50 T C -0.918 173.714 174.700 -0.114 0.000 0.982 50 T CA -0.169 61.860 62.100 -0.118 0.000 0.978 50 T CB 0.675 69.440 68.868 -0.171 0.000 0.930 50 T HN 0.540 nan 8.240 nan 0.000 0.447 51 Y N 3.264 123.404 120.300 -0.267 0.000 2.328 51 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 51 Y C -1.403 174.348 175.900 -0.249 0.000 1.008 51 Y CA -1.037 56.975 58.100 -0.147 0.000 1.129 51 Y CB 0.697 39.102 38.460 -0.090 0.000 1.185 51 Y HN 0.589 nan 8.280 nan 0.000 0.476 52 Y N 4.382 124.556 120.300 -0.211 0.000 2.328 52 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 52 Y C 0.497 176.175 175.900 -0.370 0.000 0.958 52 Y CA -0.891 57.092 58.100 -0.196 0.000 1.167 52 Y CB 1.788 40.200 38.460 -0.080 0.000 1.151 52 Y HN 0.783 nan 8.280 nan 0.000 0.470 53 G N 2.467 111.217 108.800 -0.084 0.000 2.410 53 G HA2 0.671 4.631 3.960 0.000 0.000 0.330 53 G HA3 0.671 4.631 3.960 0.000 0.000 0.330 53 G C -1.605 173.069 174.900 -0.377 0.000 1.142 53 G CA -0.461 44.723 45.100 0.139 0.000 0.902 53 G HN 0.359 nan 8.290 nan 0.000 0.491 54 F N -0.204 119.738 119.950 -0.014 0.000 2.565 54 F HA 0.532 5.058 4.527 -0.000 0.000 0.313 54 F C 1.141 176.882 175.800 -0.099 0.000 1.091 54 F CA -0.522 57.476 58.000 -0.004 0.000 0.915 54 F CB 2.272 41.291 39.000 0.032 0.000 1.208 54 F HN 0.584 nan 8.300 nan 0.000 0.453 55 A N 2.106 125.045 122.820 0.198 0.000 1.978 55 A HA -0.042 4.278 4.320 0.000 0.000 0.220 55 A C 0.684 178.343 177.584 0.126 0.000 1.170 55 A CA 1.795 53.942 52.037 0.182 0.000 0.636 55 A CB -0.692 18.397 19.000 0.149 0.000 0.810 55 A HN 0.828 nan 8.150 nan 0.000 0.448 56 N N -3.314 115.425 118.700 0.064 0.000 3.364 56 N HA 0.065 4.805 4.740 0.000 0.000 0.294 56 N C 0.367 175.665 175.510 -0.354 0.000 1.562 56 N CA 0.231 53.248 53.050 -0.055 0.000 0.862 56 N CB 0.298 38.754 38.487 -0.053 0.000 1.691 56 N HN 0.126 nan 8.380 nan 0.000 0.572 57 S N -1.132 114.088 115.700 -0.799 0.000 2.515 57 S HA -0.004 4.466 4.470 0.000 0.000 0.231 57 S C 0.934 175.182 174.600 -0.586 0.000 0.987 57 S CA 0.910 58.370 58.200 -1.234 0.000 0.936 57 S CB -0.208 62.063 63.200 -1.548 0.000 0.766 57 S HN 0.568 nan 8.310 nan 0.000 0.528 58 E N 1.692 121.683 120.200 -0.348 0.000 2.216 58 E HA 0.457 4.807 4.350 0.000 0.000 0.192 58 E C 0.960 177.453 176.600 -0.179 0.000 0.973 58 E CA 0.469 56.724 56.400 -0.241 0.000 0.851 58 E CB -0.150 29.455 29.700 -0.158 0.000 0.804 58 E HN 0.644 nan 8.360 nan 0.000 0.477 59 A N 0.597 123.362 122.820 -0.092 0.000 2.603 59 A HA -0.044 4.276 4.320 0.000 0.000 0.235 59 A C 0.947 178.525 177.584 -0.010 0.000 1.035 59 A CA 0.875 52.926 52.037 0.023 0.000 0.755 59 A CB 0.151 19.258 19.000 0.178 0.000 0.954 59 A HN 0.207 nan 8.150 nan 0.000 0.511 60 T N 1.466 116.034 114.554 0.023 0.000 3.039 60 T HA 0.119 4.469 4.350 0.000 0.000 0.250 60 T C 0.398 175.193 174.700 0.159 0.000 1.052 60 T CA 0.876 62.971 62.100 -0.009 0.000 1.125 60 T CB 0.018 68.864 68.868 -0.038 0.000 0.908 60 T HN 0.708 nan 8.240 nan 0.000 0.473 61 E N 1.824 122.146 120.200 0.202 0.000 2.214 61 E HA 0.386 4.736 4.350 0.000 0.000 0.274 61 E C -2.509 174.202 176.600 0.184 0.000 0.977 61 E CA -2.554 53.959 56.400 0.189 0.000 0.827 61 E CB 0.926 30.677 29.700 0.085 0.000 1.130 61 E HN 0.095 nan 8.360 nan 0.000 0.394 62 P HA 0.095 nan 4.420 nan 0.000 0.278 62 P C -0.388 176.828 177.300 -0.140 0.000 1.238 62 P CA -0.118 62.687 63.100 -0.493 0.000 0.794 62 P CB 0.955 32.358 31.700 -0.494 0.000 0.955 63 E N 1.893 122.037 120.200 -0.094 0.000 2.472 63 E HA 0.231 4.581 4.350 0.000 0.000 0.196 63 E C 0.489 177.117 176.600 0.047 0.000 1.033 63 E CA -0.153 56.265 56.400 0.031 0.000 0.886 63 E CB 0.489 30.250 29.700 0.103 0.000 0.944 63 E HN 0.382 nan 8.360 nan 0.000 0.492 64 I N 0.489 121.082 120.570 0.038 0.000 2.722 64 I HA 0.338 4.508 4.170 0.000 0.000 0.292 64 I C -2.110 174.050 176.117 0.072 0.000 1.267 64 I CA -1.009 60.333 61.300 0.070 0.000 1.036 64 I CB 2.130 40.198 38.000 0.114 0.000 1.281 64 I HN -0.063 nan 8.210 nan 0.000 0.423 65 K N 6.900 127.319 120.400 0.032 0.000 2.471 65 K HA 0.733 5.053 4.320 0.000 0.000 0.252 65 K C -2.224 174.341 176.600 -0.058 0.000 0.938 65 K CA -0.550 55.704 56.287 -0.055 0.000 0.796 65 K CB 2.120 34.583 32.500 -0.062 0.000 1.161 65 K HN 0.436 nan 8.250 nan 0.000 0.425 66 V N 4.131 124.008 119.914 -0.062 0.000 2.577 66 V HA 0.342 4.462 4.120 0.000 0.000 0.303 66 V C -0.683 175.356 176.094 -0.092 0.000 1.042 66 V CA -0.990 61.264 62.300 -0.077 0.000 0.872 66 V CB 1.870 33.625 31.823 -0.113 0.000 0.998 66 V HN 0.541 nan 8.190 nan 0.000 0.423 67 V N 6.268 126.127 119.914 -0.091 0.000 2.364 67 V HA 0.464 4.584 4.120 0.000 0.000 0.272 67 V C -0.080 175.973 176.094 -0.068 0.000 1.036 67 V CA -0.238 62.016 62.300 -0.077 0.000 0.880 67 V CB 1.320 33.105 31.823 -0.063 0.000 0.991 67 V HN 0.672 nan 8.190 nan 0.000 0.460 68 I N 5.577 126.115 120.570 -0.054 0.000 2.330 68 I HA 0.408 4.578 4.170 0.000 0.000 0.289 68 I C 0.253 176.360 176.117 -0.016 0.000 1.001 68 I CA -0.254 61.020 61.300 -0.043 0.000 1.193 68 I CB 0.789 38.773 38.000 -0.027 0.000 1.345 68 I HN 0.552 nan 8.210 nan 0.000 0.461 69 N N 3.760 122.449 118.700 -0.018 0.000 2.476 69 N HA 0.489 5.229 4.740 0.000 0.000 0.276 69 N C -0.100 175.423 175.510 0.022 0.000 1.204 69 N CA -0.543 52.507 53.050 0.000 0.000 0.974 69 N CB 1.790 40.269 38.487 -0.012 0.000 1.204 69 N HN 0.649 nan 8.380 nan 0.000 0.543 70 A N -0.275 122.564 122.820 0.032 0.000 2.567 70 A HA 0.377 4.697 4.320 0.000 0.000 0.240 70 A C 1.273 178.882 177.584 0.040 0.000 1.053 70 A CA 0.934 52.999 52.037 0.046 0.000 0.755 70 A CB -0.757 18.263 19.000 0.033 0.000 0.978 70 A HN 0.927 nan 8.150 nan 0.000 0.507 71 G N 1.381 110.221 108.800 0.066 0.000 2.175 71 G HA2 -0.193 3.768 3.960 0.000 0.000 0.244 71 G HA3 -0.193 3.768 3.960 0.000 0.000 0.244 71 G C 0.100 175.034 174.900 0.057 0.000 0.982 71 G CA 0.575 45.712 45.100 0.062 0.000 0.641 71 G HN 1.001 nan 8.290 nan 0.000 0.527 72 Q N -0.898 118.930 119.800 0.047 0.000 2.495 72 Q HA 0.823 5.163 4.340 0.000 0.000 0.283 72 Q C -0.501 175.554 176.000 0.090 0.000 1.097 72 Q CA -0.929 54.856 55.803 -0.030 0.000 0.836 72 Q CB 2.001 30.676 28.738 -0.105 0.000 1.426 72 Q HN 0.801 nan 8.270 nan 0.000 0.459 73 F N -1.912 118.026 119.950 -0.019 0.000 2.654 73 F HA 0.886 5.413 4.527 0.000 0.000 0.308 73 F C -1.837 173.915 175.800 -0.081 0.000 1.108 73 F CA -1.232 56.755 58.000 -0.021 0.000 0.957 73 F CB 1.134 40.136 39.000 0.003 0.000 1.309 73 F HN 0.569 nan 8.300 nan 0.000 0.446 74 A N 1.476 124.399 122.820 0.170 0.000 2.414 74 A HA 0.793 5.113 4.320 0.000 0.000 0.306 74 A C -0.483 177.100 177.584 -0.002 0.000 1.054 74 A CA -0.336 51.681 52.037 -0.034 0.000 0.724 74 A CB 1.226 20.081 19.000 -0.242 0.000 1.267 74 A HN 1.279 nan 8.150 nan 0.000 0.418 75 T N -0.963 113.562 114.554 -0.049 0.000 2.928 75 T HA 0.672 5.022 4.350 0.000 0.000 0.284 75 T C 0.042 174.681 174.700 -0.102 0.000 1.008 75 T CA -0.459 61.624 62.100 -0.028 0.000 1.057 75 T CB 1.483 70.331 68.868 -0.033 0.000 1.018 75 T HN 0.830 nan 8.240 nan 0.000 0.493 76 S N 3.507 119.234 115.700 0.046 0.000 2.566 76 S HA 0.510 4.980 4.470 0.000 0.000 0.324 76 S C -2.557 172.147 174.600 0.174 0.000 1.081 76 S CA -1.728 56.501 58.200 0.049 0.000 1.105 76 S CB 0.592 63.801 63.200 0.016 0.000 0.981 76 S HN 0.703 nan 8.310 nan 0.000 0.464 77 P HA 0.203 nan 4.420 nan 0.000 0.269 77 P C -2.786 174.400 177.300 -0.191 0.000 1.215 77 P CA -1.418 61.580 63.100 -0.169 0.000 0.780 77 P CB -0.459 31.181 31.700 -0.100 0.000 0.898 78 P HA -0.079 nan 4.420 nan 0.000 0.261 78 P C 0.175 177.451 177.300 -0.039 0.000 1.183 78 P CA 0.808 63.796 63.100 -0.188 0.000 0.761 78 P CB 0.162 31.724 31.700 -0.229 0.000 0.785 79 Q N -1.122 118.670 119.800 -0.013 0.000 2.311 79 Q HA -0.267 4.073 4.340 0.000 0.000 0.178 79 Q C -0.163 175.818 176.000 -0.031 0.000 0.596 79 Q CA 0.954 56.734 55.803 -0.038 0.000 1.377 79 Q CB -2.210 26.546 28.738 0.029 0.000 1.372 79 Q HN 0.574 nan 8.270 nan 0.000 0.896 80 Y N 0.435 120.714 120.300 -0.035 0.000 2.442 80 Y HA 0.164 4.714 4.550 -0.000 0.000 0.330 80 Y C -0.219 175.704 175.900 0.039 0.000 1.129 80 Y CA -0.048 58.104 58.100 0.087 0.000 1.365 80 Y CB 0.457 39.007 38.460 0.150 0.000 1.233 80 Y HN 0.008 nan 8.280 nan 0.000 0.529 81 W N 7.315 128.340 121.300 -0.458 0.000 2.287 81 W HA 0.295 4.956 4.660 0.001 0.000 0.313 81 W C 0.008 176.379 176.519 -0.247 0.000 1.267 81 W CA 0.188 57.279 57.345 -0.422 0.000 1.201 81 W CB 0.266 29.464 29.460 -0.438 0.000 1.196 81 W HN 0.582 nan 8.180 nan 0.000 0.536 82 H N 0.591 119.566 119.070 -0.159 0.000 2.948 82 H HA 0.702 5.258 4.556 0.000 0.000 0.315 82 H C -1.530 173.776 175.328 -0.037 0.000 1.360 82 H CA -1.447 54.563 56.048 -0.063 0.000 1.125 82 H CB 1.636 31.163 29.762 -0.391 0.000 1.844 82 H HN 0.546 nan 8.280 nan 0.000 0.529 83 R N 1.062 121.672 120.500 0.184 0.000 2.668 83 R HA 0.547 4.887 4.340 0.000 0.000 0.272 83 R C -1.223 175.222 176.300 0.241 0.000 1.019 83 R CA -0.737 55.506 56.100 0.239 0.000 0.894 83 R CB 2.202 32.703 30.300 0.335 0.000 1.228 83 R HN 0.723 nan 8.270 nan 0.000 0.460 84 I N -0.914 119.799 120.570 0.238 0.000 2.646 84 I HA 0.607 4.777 4.170 0.000 0.000 0.299 84 I C -0.964 175.252 176.117 0.166 0.000 1.036 84 I CA -0.825 60.582 61.300 0.177 0.000 1.074 84 I CB 2.478 40.540 38.000 0.103 0.000 1.258 84 I HN 0.539 nan 8.210 nan 0.000 0.430 85 E N 5.438 125.724 120.200 0.144 0.000 2.238 85 E HA 0.664 5.014 4.350 0.000 0.000 0.267 85 E C -1.479 175.159 176.600 0.063 0.000 0.887 85 E CA -0.881 55.601 56.400 0.137 0.000 0.769 85 E CB 3.067 32.896 29.700 0.215 0.000 1.187 85 E HN 0.527 nan 8.360 nan 0.000 0.416 86 L N 1.306 122.572 121.223 0.072 0.000 2.346 86 L HA 0.454 4.794 4.340 0.000 0.000 0.276 86 L C 0.417 177.337 176.870 0.083 0.000 1.006 86 L CA -1.068 53.813 54.840 0.068 0.000 0.817 86 L CB 1.628 43.764 42.059 0.127 0.000 1.272 86 L HN 0.524 nan 8.230 nan 0.000 0.421 87 S N -0.559 115.184 115.700 0.072 0.000 2.596 87 S HA 0.078 4.548 4.470 0.000 0.000 0.260 87 S C 0.549 175.195 174.600 0.078 0.000 1.336 87 S CA -0.588 57.652 58.200 0.067 0.000 0.993 87 S CB 0.801 64.033 63.200 0.054 0.000 0.923 87 S HN 0.656 nan 8.310 nan 0.000 0.567 88 D N 0.926 121.365 120.400 0.065 0.000 2.309 88 D HA -0.084 4.556 4.640 0.000 0.000 0.212 88 D C 0.807 177.147 176.300 0.067 0.000 0.968 88 D CA 1.265 55.304 54.000 0.065 0.000 0.882 88 D CB -0.276 40.554 40.800 0.050 0.000 0.918 88 D HN 0.843 nan 8.370 nan 0.000 0.503 89 D N -0.208 120.231 120.400 0.064 0.000 2.402 89 D HA 0.175 4.815 4.640 0.000 0.000 0.216 89 D C 0.484 176.830 176.300 0.076 0.000 1.128 89 D CA -0.340 53.694 54.000 0.057 0.000 0.833 89 D CB -0.292 40.531 40.800 0.038 0.000 0.971 89 D HN -0.068 nan 8.370 nan 0.000 0.503 90 A N 0.477 123.366 122.820 0.115 0.000 2.483 90 A HA 0.298 4.618 4.320 0.000 0.000 0.238 90 A C 0.119 177.833 177.584 0.217 0.000 1.070 90 A CA 0.005 52.146 52.037 0.173 0.000 0.770 90 A CB 0.313 19.441 19.000 0.213 0.000 1.008 90 A HN 0.295 nan 8.150 nan 0.000 0.497 91 Q N 0.989 120.935 119.800 0.245 0.000 2.309 91 Q HA 0.562 4.902 4.340 0.000 0.000 0.254 91 Q C -1.720 174.486 176.000 0.343 0.000 0.938 91 Q CA -0.448 55.457 55.803 0.171 0.000 0.789 91 Q CB 1.035 29.709 28.738 -0.107 0.000 1.313 91 Q HN 0.906 nan 8.270 nan 0.000 0.438 92 F N 1.488 121.624 119.950 0.309 0.000 2.715 92 F HA 0.721 5.249 4.527 0.001 0.000 0.318 92 F C -1.502 174.541 175.800 0.405 0.000 1.141 92 F CA -0.952 57.275 58.000 0.379 0.000 0.950 92 F CB 1.271 40.433 39.000 0.270 0.000 1.374 92 F HN 0.483 nan 8.300 nan 0.000 0.477 93 N N 0.476 119.302 118.700 0.210 0.000 2.610 93 N HA 0.593 5.333 4.740 0.000 0.000 0.264 93 N C -2.086 173.482 175.510 0.097 0.000 1.348 93 N CA -0.613 52.352 53.050 -0.143 0.000 0.819 93 N CB 2.629 40.801 38.487 -0.525 0.000 1.521 93 N HN 0.814 nan 8.380 nan 0.000 0.497 94 I N 0.953 121.520 120.570 -0.006 0.000 2.498 94 I HA 0.326 4.496 4.170 0.000 0.000 0.290 94 I C -0.855 175.060 176.117 -0.337 0.000 1.032 94 I CA -0.898 60.335 61.300 -0.111 0.000 1.073 94 I CB 1.918 39.825 38.000 -0.155 0.000 1.251 94 I HN 0.365 nan 8.210 nan 0.000 0.426 95 N N 5.473 123.981 118.700 -0.320 0.000 2.400 95 N HA 0.480 5.220 4.740 0.000 0.000 0.288 95 N C -1.285 174.036 175.510 -0.315 0.000 1.024 95 N CA -0.377 52.502 53.050 -0.284 0.000 0.894 95 N CB 1.721 40.102 38.487 -0.177 0.000 1.173 95 N HN 0.292 nan 8.380 nan 0.000 0.487 96 F N 1.282 121.245 119.950 0.020 0.000 2.361 96 F HA 0.385 4.912 4.527 0.000 0.000 0.364 96 F C -0.247 175.609 175.800 0.095 0.000 1.117 96 F CA -0.800 57.291 58.000 0.152 0.000 1.071 96 F CB 0.671 39.733 39.000 0.104 0.000 1.188 96 F HN 0.303 nan 8.300 nan 0.000 0.464 97 W N 2.675 124.194 121.300 0.365 0.000 2.469 97 W HA 0.652 5.312 4.660 0.000 0.000 0.320 97 W C 0.147 176.932 176.519 0.444 0.000 1.086 97 W CA -0.327 57.246 57.345 0.380 0.000 1.211 97 W CB 1.605 31.323 29.460 0.429 0.000 1.298 97 W HN 0.579 nan 8.180 nan 0.000 0.525 98 S N 0.261 116.111 115.700 0.250 0.000 2.930 98 S HA 0.647 5.117 4.470 0.000 0.000 0.306 98 S C -0.695 173.425 174.600 -0.799 0.000 1.238 98 S CA -0.410 57.499 58.200 -0.484 0.000 1.000 98 S CB 1.457 64.539 63.200 -0.195 0.000 1.342 98 S HN 0.586 nan 8.310 nan 0.000 0.575 99 D N 0.000 119.969 120.400 -0.718 0.000 6.856 99 D HA 0.000 4.640 4.640 0.000 0.000 0.175 99 D CA 0.000 53.703 54.000 -0.494 0.000 0.868 99 D CB 0.000 40.636 40.800 -0.273 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683