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 2z30_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAVLL 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 0.000 174.701 174.700 0.002 0.000 1.109 5 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 5 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 6 I N -1.092 119.479 120.570 0.001 0.000 2.707 6 I HA 0.846 5.016 4.170 0.000 0.000 0.309 6 I C -0.107 175.999 176.117 -0.019 0.000 1.001 6 I CA -1.395 59.916 61.300 0.018 0.000 1.129 6 I CB 1.810 39.856 38.000 0.077 0.000 1.308 6 I HN 0.857 nan 8.210 nan 0.000 0.466 7 R N 3.831 124.327 120.500 -0.006 0.000 2.338 7 R HA 0.714 5.054 4.340 0.000 0.000 0.317 7 R C -1.009 175.265 176.300 -0.043 0.000 0.968 7 R CA -0.531 55.550 56.100 -0.033 0.000 0.849 7 R CB 1.511 31.803 30.300 -0.015 0.000 1.128 7 R HN 0.758 nan 8.270 nan 0.000 0.448 8 V N 1.432 121.295 119.914 -0.084 0.000 3.141 8 V HA 0.712 4.832 4.120 0.000 0.000 0.312 8 V C -0.900 175.149 176.094 -0.074 0.000 1.157 8 V CA -1.137 61.083 62.300 -0.133 0.000 1.041 8 V CB 2.006 33.675 31.823 -0.256 0.000 1.071 8 V HN 0.615 nan 8.190 nan 0.000 0.441 9 I N 1.273 121.797 120.570 -0.077 0.000 2.418 9 I HA 0.623 4.793 4.170 0.000 0.000 0.287 9 I C -0.360 175.722 176.117 -0.058 0.000 1.008 9 I CA -0.515 60.782 61.300 -0.006 0.000 1.104 9 I CB 1.864 39.898 38.000 0.056 0.000 1.264 9 I HN 0.498 nan 8.210 nan 0.000 0.438 10 V N 4.609 124.488 119.914 -0.057 0.000 2.398 10 V HA 0.476 4.596 4.120 0.000 0.000 0.286 10 V C 0.180 176.179 176.094 -0.159 0.000 1.026 10 V CA -0.490 61.734 62.300 -0.127 0.000 0.868 10 V CB 1.447 33.173 31.823 -0.162 0.000 0.982 10 V HN 0.765 nan 8.190 nan 0.000 0.443 11 S N 3.756 119.360 115.700 -0.160 0.000 2.508 11 S HA 0.765 5.235 4.470 0.000 0.000 0.284 11 S C -0.130 174.337 174.600 -0.221 0.000 1.192 11 S CA -0.517 57.585 58.200 -0.163 0.000 1.070 11 S CB 1.592 64.722 63.200 -0.117 0.000 1.004 11 S HN 0.882 nan 8.310 nan 0.000 0.493 12 V N -0.015 119.755 119.914 -0.240 0.000 3.182 12 V HA 0.683 4.803 4.120 0.000 0.000 0.308 12 V C -1.362 174.661 176.094 -0.119 0.000 1.240 12 V CA -1.167 60.975 62.300 -0.263 0.000 1.063 12 V CB 2.088 33.541 31.823 -0.617 0.000 1.076 12 V HN 0.650 nan 8.190 nan 0.000 0.446 13 D N 1.103 121.475 120.400 -0.047 0.000 2.359 13 D HA 0.347 4.987 4.640 0.000 0.000 0.230 13 D C 0.818 177.151 176.300 0.054 0.000 1.118 13 D CA -0.310 53.693 54.000 0.005 0.000 0.844 13 D CB 1.742 42.554 40.800 0.020 0.000 1.059 13 D HN 0.576 nan 8.370 nan 0.000 0.493 14 K N 2.618 123.048 120.400 0.050 0.000 2.211 14 K HA -0.102 4.218 4.320 0.000 0.000 0.204 14 K C 1.438 178.103 176.600 0.110 0.000 1.047 14 K CA 0.916 57.261 56.287 0.097 0.000 0.935 14 K CB -0.024 32.516 32.500 0.067 0.000 0.728 14 K HN 0.532 nan 8.250 nan 0.000 0.452 15 A N 1.016 123.880 122.820 0.074 0.000 2.119 15 A HA -0.074 4.246 4.320 0.000 0.000 0.216 15 A C 1.436 179.061 177.584 0.069 0.000 1.152 15 A CA 1.032 53.105 52.037 0.060 0.000 0.708 15 A CB 0.037 19.061 19.000 0.039 0.000 0.805 15 A HN 0.192 nan 8.150 nan 0.000 0.460 16 K N -1.978 118.481 120.400 0.098 0.000 2.438 16 K HA 0.302 4.622 4.320 0.000 0.000 0.205 16 K C -0.997 175.704 176.600 0.168 0.000 1.033 16 K CA -0.194 56.154 56.287 0.101 0.000 1.089 16 K CB 0.534 33.084 32.500 0.084 0.000 0.857 16 K HN 0.357 nan 8.250 nan 0.000 0.522 17 F N 1.191 121.148 119.950 0.011 0.000 2.556 17 F HA 0.409 4.937 4.527 0.001 0.000 0.314 17 F C -1.312 174.500 175.800 0.020 0.000 1.106 17 F CA -1.062 56.946 58.000 0.013 0.000 0.911 17 F CB 1.446 40.451 39.000 0.009 0.000 1.190 17 F HN -0.196 nan 8.300 nan 0.000 0.448 18 N N 7.053 125.382 118.700 -0.619 0.000 2.354 18 N HA 0.379 5.119 4.740 0.000 0.000 0.287 18 N C -2.333 172.630 175.510 -0.912 0.000 1.016 18 N CA -2.207 50.553 53.050 -0.483 0.000 0.871 18 N CB 3.012 41.380 38.487 -0.198 0.000 1.299 18 N HN 0.294 nan 8.380 nan 0.000 0.482 19 P HA -0.123 nan 4.420 nan 0.000 0.221 19 P C 0.821 177.931 177.300 -0.317 0.000 1.145 19 P CA 1.165 64.046 63.100 -0.365 0.000 0.795 19 P CB 0.129 31.746 31.700 -0.139 0.000 0.775 20 H N 0.407 119.356 119.070 -0.203 0.000 2.489 20 H HA -0.058 4.498 4.556 0.000 0.000 0.293 20 H C 1.807 177.045 175.328 -0.151 0.000 1.066 20 H CA 0.926 56.895 56.048 -0.132 0.000 1.305 20 H CB -0.270 29.428 29.762 -0.106 0.000 1.386 20 H HN 0.355 nan 8.280 nan 0.000 0.551 21 E N 0.530 120.622 120.200 -0.179 0.000 2.130 21 E HA -0.140 4.210 4.350 0.000 0.000 0.196 21 E C 2.239 178.818 176.600 -0.035 0.000 0.998 21 E CA 1.568 57.886 56.400 -0.137 0.000 0.806 21 E CB 0.069 29.617 29.700 -0.254 0.000 0.738 21 E HN 0.372 nan 8.360 nan 0.000 0.459 22 V N -1.420 118.485 119.914 -0.014 0.000 3.541 22 V HA 0.005 4.125 4.120 0.000 0.000 0.267 22 V C 1.688 177.799 176.094 0.028 0.000 1.213 22 V CA 0.665 62.989 62.300 0.039 0.000 1.149 22 V CB -0.387 31.485 31.823 0.082 0.000 0.822 22 V HN 0.160 nan 8.190 nan 0.000 0.462 23 L N 1.274 122.513 121.223 0.026 0.000 2.156 23 L HA 0.151 4.491 4.340 0.000 0.000 0.208 23 L C 2.756 179.648 176.870 0.037 0.000 1.095 23 L CA 1.387 56.252 54.840 0.041 0.000 0.770 23 L CB -1.061 41.033 42.059 0.058 0.000 0.914 23 L HN 0.481 nan 8.230 nan 0.000 0.439 24 G N 1.242 110.059 108.800 0.028 0.000 2.471 24 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 24 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 24 G C 1.397 176.310 174.900 0.021 0.000 1.125 24 G CA 0.629 45.743 45.100 0.022 0.000 0.775 24 G HN 0.595 nan 8.290 nan 0.000 0.548 25 I N -3.377 117.205 120.570 0.021 0.000 3.861 25 I HA 0.543 4.714 4.170 0.000 0.000 0.329 25 I C 1.343 177.472 176.117 0.018 0.000 1.321 25 I CA 0.286 61.597 61.300 0.018 0.000 1.126 25 I CB 0.242 38.252 38.000 0.015 0.000 1.018 25 I HN 0.101 nan 8.210 nan 0.000 0.407 26 G N 0.888 109.704 108.800 0.027 0.000 2.141 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.231 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.231 26 G C 0.511 175.430 174.900 0.032 0.000 0.984 26 G CA -0.294 44.828 45.100 0.036 0.000 0.660 26 G HN 0.859 nan 8.290 nan 0.000 0.525 27 G N 0.184 108.996 108.800 0.020 0.000 2.476 27 G HA2 0.630 4.590 3.960 0.000 0.000 0.269 27 G HA3 0.630 4.590 3.960 0.000 0.000 0.269 27 G C -0.116 174.812 174.900 0.047 0.000 1.195 27 G CA 0.165 45.256 45.100 -0.014 0.000 0.843 27 G HN 1.158 nan 8.290 nan 0.000 0.545 28 H N 0.039 119.112 119.070 0.005 0.000 2.851 28 H HA 0.411 4.967 4.556 -0.000 0.000 0.372 28 H C -0.964 174.362 175.328 -0.004 0.000 1.158 28 H CA -1.219 54.826 56.048 -0.005 0.000 1.159 28 H CB 1.596 31.355 29.762 -0.005 0.000 1.757 28 H HN 0.161 nan 8.280 nan 0.000 0.546 29 I N 3.562 124.217 120.570 0.142 0.000 2.416 29 I HA -0.037 4.133 4.170 0.000 0.000 0.288 29 I C 1.217 177.396 176.117 0.105 0.000 1.051 29 I CA -0.259 61.083 61.300 0.070 0.000 1.375 29 I CB 1.508 39.514 38.000 0.009 0.000 1.407 29 I HN 0.542 nan 8.210 nan 0.000 0.516 30 V N 7.051 127.014 119.914 0.081 0.000 2.581 30 V HA 0.039 4.159 4.120 0.000 0.000 0.240 30 V C -0.194 175.963 176.094 0.104 0.000 1.054 30 V CA 0.597 62.954 62.300 0.096 0.000 1.076 30 V CB -0.082 31.784 31.823 0.072 0.000 0.748 30 V HN 0.720 nan 8.190 nan 0.000 0.474 31 Y N 0.279 120.517 120.300 -0.104 0.000 2.436 31 Y HA 0.474 5.024 4.550 -0.001 0.000 0.327 31 Y C -0.938 174.829 175.900 -0.222 0.000 1.138 31 Y CA -0.961 57.020 58.100 -0.198 0.000 1.042 31 Y CB 1.454 39.718 38.460 -0.327 0.000 1.302 31 Y HN 0.130 nan 8.280 nan 0.000 0.439 32 Q N 6.011 125.428 119.800 -0.640 0.000 2.340 32 Q HA 0.346 4.686 4.340 0.000 0.000 0.259 32 Q C -1.225 174.429 176.000 -0.576 0.000 0.964 32 Q CA -0.780 54.782 55.803 -0.403 0.000 0.900 32 Q CB 1.572 30.174 28.738 -0.227 0.000 1.228 32 Q HN 0.566 nan 8.270 nan 0.000 0.449 33 F N 1.649 121.519 119.950 -0.134 0.000 2.518 33 F HA -0.000 4.527 4.527 0.001 0.000 0.359 33 F C 1.550 177.323 175.800 -0.044 0.000 1.118 33 F CA 0.505 58.514 58.000 0.016 0.000 1.287 33 F CB 0.657 39.726 39.000 0.116 0.000 1.132 33 F HN 0.426 nan 8.300 nan 0.000 0.587 34 K N 2.050 122.560 120.400 0.183 0.000 2.262 34 K HA 0.122 4.442 4.320 0.000 0.000 0.200 34 K C 1.327 177.994 176.600 0.112 0.000 1.049 34 K CA 0.821 57.166 56.287 0.097 0.000 0.979 34 K CB 0.150 32.695 32.500 0.075 0.000 0.773 34 K HN 0.593 nan 8.250 nan 0.000 0.474 35 L N 0.963 122.280 121.223 0.156 0.000 2.638 35 L HA 0.313 4.653 4.340 0.000 0.000 0.232 35 L C 0.639 177.533 176.870 0.041 0.000 1.099 35 L CA -0.142 54.751 54.840 0.089 0.000 0.883 35 L CB 0.255 42.367 42.059 0.089 0.000 1.136 35 L HN 0.103 nan 8.230 nan 0.000 0.492 36 I N -3.724 116.869 120.570 0.038 0.000 2.828 36 I HA 0.452 4.622 4.170 0.000 0.000 0.302 36 I C -2.629 173.488 176.117 -0.001 0.000 1.101 36 I CA -2.248 59.025 61.300 -0.045 0.000 1.031 36 I CB 2.345 40.226 38.000 -0.198 0.000 1.231 36 I HN -0.225 nan 8.210 nan 0.000 0.427 37 P HA 0.379 nan 4.420 nan 0.000 0.231 37 P C -0.699 176.568 177.300 -0.055 0.000 1.811 37 P CA 0.215 63.301 63.100 -0.022 0.000 1.051 37 P CB 0.190 31.868 31.700 -0.037 0.000 1.951 38 A N 1.686 124.522 122.820 0.027 0.000 2.587 38 A HA 0.695 5.015 4.320 0.000 0.000 0.293 38 A C -1.568 176.173 177.584 0.263 0.000 1.087 38 A CA -0.759 51.313 52.037 0.057 0.000 0.692 38 A CB 2.250 21.240 19.000 -0.017 0.000 1.291 38 A HN 0.229 nan 8.150 nan 0.000 0.407 39 V N 1.428 121.440 119.914 0.163 0.000 2.760 39 V HA 0.623 4.743 4.120 0.000 0.000 0.309 39 V C -1.082 175.096 176.094 0.140 0.000 1.077 39 V CA -0.501 61.888 62.300 0.149 0.000 0.910 39 V CB 1.977 33.848 31.823 0.080 0.000 1.008 39 V HN 0.955 nan 8.190 nan 0.000 0.424 40 V N 7.138 127.127 119.914 0.124 0.000 2.461 40 V HA 0.581 4.701 4.120 0.000 0.000 0.275 40 V C 0.074 176.189 176.094 0.034 0.000 1.047 40 V CA 0.053 62.404 62.300 0.085 0.000 0.955 40 V CB 1.254 33.116 31.823 0.065 0.000 0.988 40 V HN 0.973 nan 8.190 nan 0.000 0.471 41 V N 1.139 121.050 119.914 -0.004 0.000 2.789 41 V HA 0.709 4.829 4.120 0.000 0.000 0.311 41 V C -1.030 174.995 176.094 -0.116 0.000 1.073 41 V CA -0.799 61.473 62.300 -0.046 0.000 0.921 41 V CB 2.357 34.164 31.823 -0.027 0.000 1.009 41 V HN 0.670 nan 8.190 nan 0.000 0.426 42 D N 3.147 123.397 120.400 -0.250 0.000 2.193 42 D HA 0.705 5.345 4.640 0.000 0.000 0.244 42 D C -0.147 175.964 176.300 -0.316 0.000 1.064 42 D CA 0.182 53.983 54.000 -0.332 0.000 0.845 42 D CB 1.909 42.368 40.800 -0.567 0.000 1.148 42 D HN 1.075 nan 8.370 nan 0.000 0.464 43 V N -0.106 119.706 119.914 -0.170 0.000 3.147 43 V HA 0.600 4.720 4.120 0.000 0.000 0.306 43 V C -2.957 173.107 176.094 -0.051 0.000 1.209 43 V CA -2.623 59.615 62.300 -0.102 0.000 1.023 43 V CB 2.015 33.794 31.823 -0.074 0.000 1.059 43 V HN 0.168 nan 8.190 nan 0.000 0.435 44 P HA 0.206 nan 4.420 nan 0.000 0.264 44 P C 0.895 178.201 177.300 0.010 0.000 1.193 44 P CA 0.825 63.926 63.100 0.001 0.000 0.763 44 P CB 1.012 32.717 31.700 0.008 0.000 0.810 45 A N 4.702 127.539 122.820 0.028 0.000 2.032 45 A HA -0.241 4.079 4.320 0.000 0.000 0.221 45 A C 1.719 179.335 177.584 0.053 0.000 1.165 45 A CA 1.887 53.958 52.037 0.058 0.000 0.645 45 A CB -1.055 17.985 19.000 0.067 0.000 0.807 45 A HN 0.718 nan 8.150 nan 0.000 0.453 46 N N -0.247 118.473 118.700 0.034 0.000 2.463 46 N HA 0.122 4.862 4.740 0.000 0.000 0.181 46 N C 1.255 176.778 175.510 0.022 0.000 1.078 46 N CA 0.994 54.062 53.050 0.030 0.000 0.902 46 N CB -0.107 38.395 38.487 0.024 0.000 0.970 46 N HN 0.386 nan 8.380 nan 0.000 0.451 47 A N 0.584 123.411 122.820 0.013 0.000 2.345 47 A HA 0.311 4.631 4.320 0.000 0.000 0.225 47 A C 2.011 179.589 177.584 -0.009 0.000 1.243 47 A CA -0.288 51.752 52.037 0.004 0.000 0.875 47 A CB -0.096 18.905 19.000 0.001 0.000 0.929 47 A HN 0.098 nan 8.150 nan 0.000 0.502 48 V N -0.060 119.845 119.914 -0.015 0.000 2.358 48 V HA -0.179 3.941 4.120 0.000 0.000 0.246 48 V C 2.796 178.865 176.094 -0.042 0.000 1.047 48 V CA 2.173 64.438 62.300 -0.058 0.000 1.035 48 V CB -1.107 30.669 31.823 -0.078 0.000 0.658 48 V HN 0.575 nan 8.190 nan 0.000 0.452 49 G N -0.319 108.476 108.800 -0.008 0.000 2.448 49 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 49 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 49 G C 1.634 176.534 174.900 0.000 0.000 1.127 49 G CA 0.646 45.746 45.100 0.000 0.000 0.766 49 G HN 0.492 nan 8.290 nan 0.000 0.552 50 K N -0.226 120.175 120.400 0.002 0.000 2.097 50 K HA 0.131 4.451 4.320 0.000 0.000 0.205 50 K C 2.407 179.014 176.600 0.011 0.000 1.050 50 K CA 0.467 56.759 56.287 0.008 0.000 0.938 50 K CB -0.219 32.287 32.500 0.010 0.000 0.718 50 K HN 0.265 nan 8.250 nan 0.000 0.442 51 L N 1.248 122.471 121.223 0.001 0.000 2.083 51 L HA -0.182 4.158 4.340 0.000 0.000 0.209 51 L C 2.217 179.092 176.870 0.008 0.000 1.083 51 L CA 1.309 56.155 54.840 0.010 0.000 0.752 51 L CB -0.266 41.781 42.059 -0.020 0.000 0.899 51 L HN 0.118 nan 8.230 nan 0.000 0.433 52 K N 0.169 120.561 120.400 -0.013 0.000 2.152 52 K HA -0.179 4.141 4.320 0.000 0.000 0.206 52 K C 1.679 178.281 176.600 0.004 0.000 1.048 52 K CA 1.228 57.506 56.287 -0.015 0.000 0.933 52 K CB -0.003 32.486 32.500 -0.019 0.000 0.721 52 K HN 0.293 nan 8.250 nan 0.000 0.447 53 K N -0.060 120.349 120.400 0.014 0.000 2.404 53 K HA 0.155 4.475 4.320 0.000 0.000 0.194 53 K C 0.354 176.976 176.600 0.037 0.000 1.023 53 K CA -0.103 56.196 56.287 0.021 0.000 1.094 53 K CB 0.284 32.794 32.500 0.018 0.000 0.841 53 K HN 0.100 nan 8.250 nan 0.000 0.523 54 M N 1.872 121.506 119.600 0.056 0.000 2.240 54 M HA 0.125 4.605 4.480 0.000 0.000 0.333 54 M C -2.244 174.123 176.300 0.111 0.000 1.110 54 M CA -1.882 53.470 55.300 0.088 0.000 1.173 54 M CB 0.044 32.721 32.600 0.128 0.000 1.458 54 M HN -0.276 nan 8.290 nan 0.000 0.458 55 P HA 0.034 nan 4.420 nan 0.000 0.264 55 P C 0.656 178.073 177.300 0.196 0.000 1.193 55 P CA 0.850 64.014 63.100 0.106 0.000 0.763 55 P CB 0.393 32.133 31.700 0.067 0.000 0.810 56 G N 1.461 110.346 108.800 0.142 0.000 2.205 56 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 56 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 56 G C 0.129 175.057 174.900 0.045 0.000 0.980 56 G CA -0.088 45.100 45.100 0.147 0.000 0.632 56 G HN 0.541 nan 8.290 nan 0.000 0.533 57 V N 1.184 121.124 119.914 0.043 0.000 2.455 57 V HA 0.329 4.449 4.120 0.000 0.000 0.273 57 V C 1.238 177.302 176.094 -0.050 0.000 1.045 57 V CA 0.830 63.093 62.300 -0.063 0.000 0.976 57 V CB 1.370 33.184 31.823 -0.015 0.000 0.993 57 V HN 0.495 nan 8.190 nan 0.000 0.475 58 E N 3.229 123.378 120.200 -0.084 0.000 2.244 58 E HA 0.197 4.547 4.350 0.000 0.000 0.196 58 E C 0.475 177.041 176.600 -0.057 0.000 0.939 58 E CA 0.191 56.556 56.400 -0.058 0.000 0.884 58 E CB 0.816 30.479 29.700 -0.061 0.000 0.850 58 E HN 0.572 nan 8.360 nan 0.000 0.481 59 K N 0.468 120.821 120.400 -0.079 0.000 2.562 59 K HA 0.360 4.680 4.320 0.000 0.000 0.267 59 K C -1.915 174.628 176.600 -0.094 0.000 0.938 59 K CA -0.449 55.796 56.287 -0.070 0.000 0.840 59 K CB 2.526 34.992 32.500 -0.057 0.000 1.390 59 K HN -0.187 nan 8.250 nan 0.000 0.428 60 V N 2.974 122.828 119.914 -0.101 0.000 2.444 60 V HA 0.414 4.535 4.120 0.000 0.000 0.294 60 V C -0.944 175.039 176.094 -0.186 0.000 1.022 60 V CA -0.684 61.525 62.300 -0.152 0.000 0.850 60 V CB 1.558 33.275 31.823 -0.177 0.000 0.992 60 V HN 0.762 nan 8.190 nan 0.000 0.426 61 E N 3.451 123.537 120.200 -0.189 0.000 2.238 61 E HA 0.558 4.908 4.350 0.000 0.000 0.267 61 E C -1.205 175.235 176.600 -0.267 0.000 0.887 61 E CA -0.720 55.587 56.400 -0.155 0.000 0.769 61 E CB 2.470 32.159 29.700 -0.018 0.000 1.187 61 E HN 0.476 nan 8.360 nan 0.000 0.416 62 F N 1.060 120.918 119.950 -0.153 0.000 2.490 62 F HA 0.026 4.553 4.527 -0.000 0.000 0.336 62 F C 1.087 176.599 175.800 -0.480 0.000 1.178 62 F CA 0.134 57.956 58.000 -0.298 0.000 1.301 62 F CB 0.484 39.287 39.000 -0.328 0.000 1.175 62 F HN 0.327 nan 8.300 nan 0.000 0.593 63 D N 1.230 121.542 120.400 -0.146 0.000 2.380 63 D HA 0.174 4.814 4.640 0.000 0.000 0.230 63 D C -0.384 175.818 176.300 -0.163 0.000 1.154 63 D CA -0.107 53.818 54.000 -0.125 0.000 0.859 63 D CB 0.013 40.798 40.800 -0.025 0.000 1.045 63 D HN 0.421 nan 8.370 nan 0.000 0.495 64 H N 1.148 120.266 119.070 0.081 0.000 2.497 64 H HA 0.420 4.976 4.556 -0.000 0.000 0.348 64 H C 0.149 175.498 175.328 0.035 0.000 1.335 64 H CA -0.658 55.422 56.048 0.054 0.000 1.395 64 H CB 0.921 30.711 29.762 0.047 0.000 1.658 64 H HN 0.169 nan 8.280 nan 0.000 0.613 65 Q N 0.283 120.188 119.800 0.175 0.000 2.353 65 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 65 Q C -1.006 175.031 176.000 0.062 0.000 1.045 65 Q CA -0.865 54.991 55.803 0.089 0.000 0.811 65 Q CB 2.701 31.477 28.738 0.063 0.000 1.305 65 Q HN 0.705 nan 8.270 nan 0.000 0.447 66 A N 1.433 124.280 122.820 0.044 0.000 2.322 66 A HA 0.887 5.207 4.320 0.000 0.000 0.327 66 A C -0.467 177.129 177.584 0.019 0.000 1.134 66 A CA -0.594 51.459 52.037 0.027 0.000 0.831 66 A CB 1.303 20.317 19.000 0.024 0.000 1.288 66 A HN 0.500 nan 8.150 nan 0.000 0.472 67 V N -0.661 119.260 119.914 0.012 0.000 2.962 67 V HA 0.737 4.857 4.120 0.000 0.000 0.313 67 V C -0.034 176.063 176.094 0.006 0.000 1.099 67 V CA -0.998 61.307 62.300 0.009 0.000 0.971 67 V CB 1.168 32.995 31.823 0.006 0.000 1.028 67 V HN 1.383 nan 8.190 nan 0.000 0.430 68 L N 1.718 122.944 121.223 0.005 0.000 2.543 68 L HA 0.466 4.806 4.340 0.000 0.000 0.285 68 L C -0.667 176.204 176.870 0.002 0.000 1.236 68 L CA 0.287 55.129 54.840 0.003 0.000 0.871 68 L CB -0.023 42.037 42.059 0.003 0.000 1.121 68 L HN 0.665 nan 8.230 nan 0.000 0.501 69 L N 0.000 121.224 121.223 0.001 0.000 0.000 69 L HA 0.000 4.340 4.340 0.000 0.000 0.000 69 L CA 0.000 54.840 54.840 0.000 0.000 0.000 69 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000