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 3d82_1_C DATA FIRST_RESID 2 DATA SEQUENCE QTKVINFNDK FSLFNQHWSP RVIAEXNDYQ FKLVKVEGEF VWHEHADTDE DATA SEQUENCE VFIVXEGTLQ IAFRDQNITL QAGEXYVIPK GVEHKPXAKE ECKIXIIEPR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.988 176.000 -0.019 0.000 1.003 2 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 2 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 3 T N -1.907 112.630 114.554 -0.029 0.000 2.897 3 T HA 0.994 5.344 4.350 0.001 0.000 0.278 3 T C 0.690 175.360 174.700 -0.050 0.000 0.981 3 T CA 0.592 62.667 62.100 -0.043 0.000 0.973 3 T CB 1.574 70.406 68.868 -0.059 0.000 1.092 3 T HN 1.422 nan 8.240 nan 0.000 0.543 4 K N -0.006 120.358 120.400 -0.060 0.000 1.761 4 K HA 0.779 5.100 4.320 0.001 0.000 0.275 4 K C 0.067 176.616 176.600 -0.085 0.000 0.950 4 K CA -0.152 56.097 56.287 -0.062 0.000 0.951 4 K CB -0.154 32.317 32.500 -0.049 0.000 2.864 4 K HN 0.672 nan 8.250 nan 0.000 1.032 5 V N 2.058 121.920 119.914 -0.087 0.000 2.470 5 V HA 0.325 4.445 4.120 0.001 0.000 0.276 5 V C -0.183 175.826 176.094 -0.142 0.000 1.040 5 V CA -0.118 62.112 62.300 -0.115 0.000 1.008 5 V CB 0.166 31.929 31.823 -0.100 0.000 0.990 5 V HN 0.503 nan 8.190 nan 0.000 0.477 6 I N 5.533 125.980 120.570 -0.206 0.000 2.330 6 I HA 0.328 4.498 4.170 0.001 0.000 0.289 6 I C 0.259 176.136 176.117 -0.400 0.000 1.001 6 I CA -0.107 61.043 61.300 -0.250 0.000 1.193 6 I CB 1.001 38.852 38.000 -0.247 0.000 1.345 6 I HN 0.555 nan 8.210 nan 0.000 0.461 7 N N 6.117 124.643 118.700 -0.290 0.000 2.437 7 N HA 0.186 4.927 4.740 0.001 0.000 0.259 7 N C 0.553 175.942 175.510 -0.201 0.000 0.983 7 N CA -0.252 52.628 53.050 -0.283 0.000 0.937 7 N CB 0.958 39.370 38.487 -0.125 0.000 1.122 7 N HN 0.301 nan 8.380 nan 0.000 0.499 8 F N 2.618 122.573 119.950 0.009 0.000 2.102 8 F HA -0.135 4.392 4.527 0.000 0.000 0.298 8 F C 2.444 178.314 175.800 0.116 0.000 1.105 8 F CA 0.880 58.885 58.000 0.008 0.000 1.239 8 F CB -0.793 38.277 39.000 0.117 0.000 0.991 8 F HN 0.608 nan 8.300 nan 0.000 0.474 9 N N 0.367 119.272 118.700 0.341 0.000 2.104 9 N HA -0.249 4.491 4.740 0.001 0.000 0.190 9 N C 1.700 177.320 175.510 0.184 0.000 1.024 9 N CA 1.760 54.983 53.050 0.288 0.000 0.853 9 N CB -0.310 38.278 38.487 0.167 0.000 1.008 9 N HN 0.314 nan 8.380 nan 0.000 0.424 10 D N 0.409 120.868 120.400 0.098 0.000 2.117 10 D HA -0.136 4.505 4.640 0.001 0.000 0.197 10 D C 1.836 178.178 176.300 0.070 0.000 0.987 10 D CA 1.311 55.346 54.000 0.058 0.000 0.829 10 D CB 0.103 40.913 40.800 0.015 0.000 0.961 10 D HN 0.061 nan 8.370 nan 0.000 0.460 11 K N -0.228 120.205 120.400 0.054 0.000 2.057 11 K HA -0.113 4.207 4.320 0.001 0.000 0.207 11 K C 2.155 178.826 176.600 0.119 0.000 1.049 11 K CA 0.700 57.020 56.287 0.055 0.000 0.931 11 K CB -0.849 31.642 32.500 -0.015 0.000 0.714 11 K HN 0.297 nan 8.250 nan 0.000 0.440 12 F N 1.946 121.959 119.950 0.106 0.000 2.216 12 F HA -0.175 4.353 4.527 0.000 0.000 0.300 12 F C 2.577 178.187 175.800 -0.315 0.000 1.085 12 F CA 1.475 59.370 58.000 -0.177 0.000 1.326 12 F CB -0.837 38.077 39.000 -0.144 0.000 1.027 12 F HN 0.078 nan 8.300 nan 0.000 0.497 13 S N -0.120 115.619 115.700 0.065 0.000 2.447 13 S HA -0.110 4.360 4.470 0.001 0.000 0.233 13 S C 1.834 176.446 174.600 0.020 0.000 1.006 13 S CA 0.730 58.936 58.200 0.011 0.000 0.957 13 S CB -0.859 62.363 63.200 0.036 0.000 0.773 13 S HN 0.449 nan 8.310 nan 0.000 0.507 14 L N 0.408 121.689 121.223 0.097 0.000 2.376 14 L HA 0.270 4.610 4.340 0.001 0.000 0.219 14 L C 0.378 177.409 176.870 0.268 0.000 1.133 14 L CA 0.229 55.173 54.840 0.173 0.000 0.816 14 L CB -0.403 41.781 42.059 0.208 0.000 0.933 14 L HN 0.558 nan 8.230 nan 0.000 0.449 15 F N -3.886 116.107 119.950 0.073 0.000 2.601 15 F HA 0.498 5.025 4.527 0.001 0.000 0.309 15 F C 0.226 176.078 175.800 0.086 0.000 1.089 15 F CA -1.151 56.890 58.000 0.069 0.000 0.940 15 F CB 0.628 39.669 39.000 0.069 0.000 1.273 15 F HN -0.304 nan 8.300 nan 0.000 0.450 16 N N 0.413 119.176 118.700 0.106 0.000 2.227 16 N HA 0.022 4.763 4.740 0.001 0.000 0.196 16 N C -0.080 175.468 175.510 0.063 0.000 1.142 16 N CA 0.046 53.102 53.050 0.011 0.000 0.887 16 N CB 0.191 38.664 38.487 -0.025 0.000 1.022 16 N HN 0.770 nan 8.380 nan 0.000 0.500 17 Q N 1.278 121.207 119.800 0.214 0.000 2.330 17 Q HA 0.033 4.373 4.340 0.001 0.000 0.279 17 Q C -0.617 175.575 176.000 0.321 0.000 1.024 17 Q CA 0.701 56.612 55.803 0.180 0.000 0.900 17 Q CB 0.207 29.063 28.738 0.198 0.000 1.221 17 Q HN 0.333 nan 8.270 nan 0.000 0.396 18 H N 2.168 121.326 119.070 0.146 0.000 2.508 18 H HA 0.162 4.718 4.556 0.001 0.000 0.344 18 H C -0.493 174.926 175.328 0.153 0.000 1.192 18 H CA -0.652 55.411 56.048 0.025 0.000 1.290 18 H CB 0.616 30.307 29.762 -0.119 0.000 1.571 18 H HN 0.879 nan 8.280 nan 0.000 0.555 19 W N 0.268 121.710 121.300 0.237 0.000 4.973 19 W HA -0.231 4.429 4.660 0.001 0.000 0.350 19 W C -0.425 176.156 176.519 0.103 0.000 1.280 19 W CA 0.207 57.634 57.345 0.136 0.000 0.854 19 W CB -1.811 27.765 29.460 0.192 0.000 2.367 19 W HN 0.211 nan 8.180 nan 0.000 1.511 20 S N -0.370 115.466 115.700 0.226 0.000 2.395 20 S HA 0.344 4.814 4.470 0.001 0.000 0.207 20 S C -2.067 172.519 174.600 -0.023 0.000 1.454 20 S CA -1.013 57.255 58.200 0.113 0.000 1.211 20 S CB 1.237 64.500 63.200 0.106 0.000 1.093 20 S HN -0.235 nan 8.310 nan 0.000 0.472 21 P HA 0.153 nan 4.420 nan 0.000 0.265 21 P C -0.382 176.807 177.300 -0.186 0.000 1.193 21 P CA -0.217 62.828 63.100 -0.092 0.000 0.765 21 P CB 0.460 32.130 31.700 -0.051 0.000 0.823 22 R N 2.695 123.019 120.500 -0.293 0.000 2.229 22 R HA 0.309 4.650 4.340 0.001 0.000 0.332 22 R C -0.777 175.432 176.300 -0.152 0.000 0.989 22 R CA -0.917 54.996 56.100 -0.311 0.000 0.842 22 R CB 0.898 30.862 30.300 -0.559 0.000 1.119 22 R HN 0.267 nan 8.270 nan 0.000 0.456 23 V N 6.239 126.099 119.914 -0.091 0.000 2.479 23 V HA 0.024 4.145 4.120 0.001 0.000 0.281 23 V C 1.801 177.889 176.094 -0.010 0.000 1.031 23 V CA 0.327 62.612 62.300 -0.025 0.000 1.038 23 V CB 0.406 32.223 31.823 -0.011 0.000 0.981 23 V HN 0.708 nan 8.190 nan 0.000 0.478 24 I N 2.335 122.925 120.570 0.033 0.000 3.939 24 I HA 0.707 4.877 4.170 0.001 0.000 0.313 24 I C 0.743 176.876 176.117 0.025 0.000 1.274 24 I CA 0.310 61.625 61.300 0.025 0.000 1.301 24 I CB 0.407 38.427 38.000 0.034 0.000 1.105 24 I HN 0.540 nan 8.210 nan 0.000 0.427 25 A N 0.601 123.471 122.820 0.083 0.000 2.610 25 A HA 0.783 5.104 4.320 0.001 0.000 0.291 25 A C -1.131 176.566 177.584 0.190 0.000 1.086 25 A CA -0.553 51.511 52.037 0.045 0.000 0.677 25 A CB 1.640 20.542 19.000 -0.164 0.000 1.278 25 A HN 0.263 nan 8.150 nan 0.000 0.414 29 D N -0.045 120.476 120.400 0.201 0.000 2.427 29 D HA 0.177 4.818 4.640 0.001 0.000 0.224 29 D C -0.499 175.821 176.300 0.033 0.000 1.157 29 D CA 0.121 54.181 54.000 0.101 0.000 0.828 29 D CB -0.374 40.449 40.800 0.038 0.000 0.974 29 D HN 0.244 nan 8.370 nan 0.000 0.498 30 Y N 0.501 120.807 120.300 0.010 0.000 2.528 30 Y HA 0.487 5.038 4.550 0.001 0.000 0.335 30 Y C 0.470 176.374 175.900 0.007 0.000 1.093 30 Y CA -0.761 57.318 58.100 -0.034 0.000 1.134 30 Y CB 1.681 40.092 38.460 -0.081 0.000 1.253 30 Y HN -0.197 nan 8.280 nan 0.000 0.478 31 Q N 1.565 121.402 119.800 0.061 0.000 2.356 31 Q HA 0.462 4.802 4.340 0.001 0.000 0.270 31 Q C -1.797 174.181 176.000 -0.037 0.000 1.058 31 Q CA -0.839 55.010 55.803 0.078 0.000 0.802 31 Q CB 2.254 30.995 28.738 0.005 0.000 1.303 31 Q HN 0.484 nan 8.270 nan 0.000 0.444 32 F N 1.723 121.685 119.950 0.021 0.000 2.404 32 F HA 0.431 4.958 4.527 0.000 0.000 0.354 32 F C -0.059 175.726 175.800 -0.026 0.000 1.122 32 F CA -0.529 57.475 58.000 0.006 0.000 1.080 32 F CB 1.169 40.193 39.000 0.040 0.000 1.131 32 F HN 0.162 nan 8.300 nan 0.000 0.471 33 K N 4.368 124.802 120.400 0.057 0.000 2.443 33 K HA 0.592 4.913 4.320 0.001 0.000 0.252 33 K C -1.192 175.396 176.600 -0.019 0.000 0.933 33 K CA -0.550 55.731 56.287 -0.009 0.000 0.792 33 K CB 2.288 34.751 32.500 -0.061 0.000 1.185 33 K HN 0.492 nan 8.250 nan 0.000 0.425 34 L N 3.143 124.342 121.223 -0.040 0.000 2.307 34 L HA 0.625 4.965 4.340 0.001 0.000 0.282 34 L C -0.529 176.433 176.870 0.153 0.000 1.051 34 L CA -1.098 53.746 54.840 0.007 0.000 0.804 34 L CB 1.303 43.209 42.059 -0.256 0.000 1.197 34 L HN 0.309 nan 8.230 nan 0.000 0.431 35 V N 2.063 122.179 119.914 0.336 0.000 2.971 35 V HA 0.425 4.546 4.120 0.001 0.000 0.309 35 V C -0.615 175.667 176.094 0.313 0.000 1.130 35 V CA -1.057 61.413 62.300 0.284 0.000 0.964 35 V CB 2.328 34.188 31.823 0.061 0.000 1.029 35 V HN 0.627 nan 8.190 nan 0.000 0.427 36 K N 2.283 122.815 120.400 0.220 0.000 2.274 36 K HA 0.801 5.122 4.320 0.001 0.000 0.262 36 K C -0.925 175.338 176.600 -0.563 0.000 0.961 36 K CA -0.583 55.640 56.287 -0.106 0.000 0.833 36 K CB 2.196 34.736 32.500 0.068 0.000 1.102 36 K HN 0.700 nan 8.250 nan 0.000 0.436 37 V N -0.753 118.657 119.914 -0.840 0.000 2.962 37 V HA 0.682 4.802 4.120 0.001 0.000 0.313 37 V C -0.952 174.566 176.094 -0.960 0.000 1.099 37 V CA -0.728 60.769 62.300 -1.338 0.000 0.971 37 V CB 2.014 32.965 31.823 -1.453 0.000 1.028 37 V HN 0.920 nan 8.190 nan 0.000 0.430 38 E N 0.959 120.760 120.200 -0.665 0.000 2.381 38 E HA 0.554 4.904 4.350 0.001 0.000 0.286 38 E C -0.206 176.580 176.600 0.310 0.000 0.960 38 E CA 0.234 56.560 56.400 -0.123 0.000 0.793 38 E CB 1.729 31.369 29.700 -0.101 0.000 1.225 38 E HN 2.175 nan 8.360 nan 0.000 0.420 39 G N 2.700 111.646 108.800 0.242 0.000 2.681 39 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 39 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 39 G C -0.748 174.343 174.900 0.317 0.000 1.353 39 G CA -0.182 45.071 45.100 0.255 0.000 0.872 39 G HN 0.557 nan 8.290 nan 0.000 0.557 40 E N -0.695 119.599 120.200 0.157 0.000 2.242 40 E HA 0.590 4.940 4.350 0.001 0.000 0.275 40 E C 0.014 176.540 176.600 -0.122 0.000 1.002 40 E CA -0.626 55.802 56.400 0.046 0.000 0.841 40 E CB 1.606 31.268 29.700 -0.062 0.000 1.109 40 E HN 0.365 nan 8.360 nan 0.000 0.394 41 F N 1.851 121.572 119.950 -0.382 0.000 2.219 41 F HA 0.341 4.868 4.527 0.001 0.000 0.249 41 F C -0.085 175.460 175.800 -0.425 0.000 0.872 41 F CA -0.573 57.037 58.000 -0.649 0.000 1.132 41 F CB 0.330 39.047 39.000 -0.471 0.000 1.994 41 F HN 0.228 nan 8.300 nan 0.000 0.603 42 V N -1.981 117.478 119.914 -0.758 0.000 2.960 42 V HA 0.400 4.520 4.120 0.001 0.000 0.315 42 V C -1.444 174.505 176.094 -0.241 0.000 1.087 42 V CA -1.396 60.597 62.300 -0.511 0.000 0.982 42 V CB 1.189 32.664 31.823 -0.580 0.000 1.039 42 V HN 0.676 nan 8.190 nan 0.000 0.437 43 W N 3.824 125.060 121.300 -0.106 0.000 2.308 43 W HA 0.586 5.247 4.660 0.001 0.000 0.324 43 W C 0.580 177.079 176.519 -0.034 0.000 1.387 43 W CA 0.798 58.102 57.345 -0.068 0.000 1.250 43 W CB 0.172 29.584 29.460 -0.079 0.000 1.257 43 W HN 1.038 nan 8.180 nan 0.000 0.554 44 H N 0.788 119.846 119.070 -0.020 0.000 2.948 44 H HA 0.522 5.078 4.556 0.001 0.000 0.315 44 H C -1.322 173.888 175.328 -0.197 0.000 1.360 44 H CA -1.242 54.734 56.048 -0.120 0.000 1.125 44 H CB 1.387 31.050 29.762 -0.163 0.000 1.844 44 H HN 0.528 nan 8.280 nan 0.000 0.529 45 E N 0.560 120.593 120.200 -0.278 0.000 2.429 45 E HA 0.367 4.717 4.350 0.001 0.000 0.276 45 E C -1.454 174.953 176.600 -0.322 0.000 0.953 45 E CA -1.040 55.234 56.400 -0.211 0.000 0.787 45 E CB 2.600 32.299 29.700 -0.002 0.000 1.307 45 E HN 0.630 nan 8.360 nan 0.000 0.458 46 H N 1.067 120.273 119.070 0.227 0.000 2.718 46 H HA 0.364 4.920 4.556 0.001 0.000 0.295 46 H C 0.191 175.595 175.328 0.128 0.000 1.051 46 H CA -0.073 56.083 56.048 0.180 0.000 1.260 46 H CB 1.693 31.566 29.762 0.186 0.000 1.403 46 H HN 0.749 nan 8.280 nan 0.000 0.488 47 A N 2.403 125.318 122.820 0.158 0.000 1.972 47 A HA -0.138 4.182 4.320 0.001 0.000 0.219 47 A C 1.282 178.929 177.584 0.106 0.000 1.169 47 A CA 1.376 53.480 52.037 0.112 0.000 0.635 47 A CB 0.117 19.163 19.000 0.077 0.000 0.810 47 A HN 0.497 nan 8.150 nan 0.000 0.446 48 D N -1.703 118.762 120.400 0.109 0.000 2.369 48 D HA 0.158 4.798 4.640 0.001 0.000 0.211 48 D C 0.183 176.524 176.300 0.068 0.000 1.077 48 D CA 0.680 54.725 54.000 0.075 0.000 0.842 48 D CB 0.653 41.485 40.800 0.053 0.000 0.947 48 D HN 0.317 nan 8.370 nan 0.000 0.509 49 T N -0.110 114.501 114.554 0.096 0.000 2.932 49 T HA 0.190 4.540 4.350 0.001 0.000 0.318 49 T C -1.585 173.170 174.700 0.092 0.000 1.265 49 T CA -0.748 61.392 62.100 0.067 0.000 1.036 49 T CB 1.824 70.690 68.868 -0.002 0.000 1.209 49 T HN -0.338 nan 8.240 nan 0.000 0.484 50 D N 2.251 122.695 120.400 0.073 0.000 2.362 50 D HA 0.341 4.982 4.640 0.001 0.000 0.242 50 D C 0.015 176.334 176.300 0.031 0.000 1.132 50 D CA 0.185 54.227 54.000 0.069 0.000 0.907 50 D CB 0.952 41.783 40.800 0.052 0.000 1.195 50 D HN 0.610 nan 8.370 nan 0.000 0.429 51 E N 0.372 120.592 120.200 0.033 0.000 2.256 51 E HA 0.426 4.777 4.350 0.001 0.000 0.268 51 E C -1.661 174.936 176.600 -0.005 0.000 0.877 51 E CA -0.739 55.631 56.400 -0.050 0.000 0.757 51 E CB 1.571 31.228 29.700 -0.071 0.000 1.183 51 E HN 0.049 nan 8.360 nan 0.000 0.418 52 V N 4.998 124.852 119.914 -0.099 0.000 2.435 52 V HA 0.424 4.545 4.120 0.001 0.000 0.290 52 V C -0.739 175.270 176.094 -0.141 0.000 1.030 52 V CA -0.468 61.811 62.300 -0.034 0.000 0.881 52 V CB 0.870 32.657 31.823 -0.060 0.000 0.983 52 V HN 0.568 nan 8.190 nan 0.000 0.445 53 F N 5.008 124.991 119.950 0.054 0.000 2.436 53 F HA 0.642 5.169 4.527 0.000 0.000 0.340 53 F C 0.167 175.993 175.800 0.044 0.000 1.113 53 F CA -0.508 57.521 58.000 0.048 0.000 1.022 53 F CB 1.507 40.550 39.000 0.071 0.000 1.128 53 F HN 0.226 nan 8.300 nan 0.000 0.466 54 I N 4.341 125.009 120.570 0.163 0.000 2.447 54 I HA 0.365 4.536 4.170 0.001 0.000 0.287 54 I C -0.454 175.712 176.117 0.082 0.000 1.023 54 I CA -0.803 60.554 61.300 0.096 0.000 1.083 54 I CB 1.543 39.556 38.000 0.022 0.000 1.245 54 I HN 0.255 nan 8.210 nan 0.000 0.434 58 G N 1.437 110.168 108.800 -0.114 0.000 2.548 58 G HA2 -0.105 3.855 3.960 0.001 0.000 0.208 58 G HA3 -0.105 3.855 3.960 0.001 0.000 0.208 58 G C -0.867 173.985 174.900 -0.080 0.000 1.308 58 G CA -0.291 44.746 45.100 -0.104 0.000 0.924 58 G HN 0.607 nan 8.290 nan 0.000 0.540 59 T N 0.499 115.005 114.554 -0.080 0.000 2.881 59 T HA 0.572 4.923 4.350 0.001 0.000 0.291 59 T C -0.671 173.983 174.700 -0.078 0.000 0.990 59 T CA -0.262 61.799 62.100 -0.065 0.000 0.976 59 T CB 1.706 70.544 68.868 -0.051 0.000 0.970 59 T HN 0.997 nan 8.240 nan 0.000 0.438 60 L N 3.251 124.427 121.223 -0.079 0.000 2.317 60 L HA 0.560 4.901 4.340 0.001 0.000 0.281 60 L C -0.450 176.351 176.870 -0.113 0.000 1.024 60 L CA -0.206 54.572 54.840 -0.103 0.000 0.810 60 L CB 1.590 43.580 42.059 -0.115 0.000 1.240 60 L HN 0.580 nan 8.230 nan 0.000 0.427 61 Q N 4.785 124.511 119.800 -0.124 0.000 2.309 61 Q HA 0.593 4.933 4.340 0.001 0.000 0.264 61 Q C -1.325 174.542 176.000 -0.222 0.000 1.008 61 Q CA -0.559 55.160 55.803 -0.139 0.000 0.853 61 Q CB 2.572 31.251 28.738 -0.098 0.000 1.314 61 Q HN 0.574 nan 8.270 nan 0.000 0.448 62 I N 1.719 122.127 120.570 -0.270 0.000 2.410 62 I HA 0.429 4.600 4.170 0.001 0.000 0.286 62 I C -0.406 175.464 176.117 -0.411 0.000 1.009 62 I CA -0.789 60.250 61.300 -0.434 0.000 1.111 62 I CB 1.719 39.368 38.000 -0.584 0.000 1.262 62 I HN 0.543 nan 8.210 nan 0.000 0.443 63 A N 6.877 129.423 122.820 -0.457 0.000 2.328 63 A HA 0.778 5.098 4.320 0.001 0.000 0.284 63 A C -0.924 176.446 177.584 -0.357 0.000 1.160 63 A CA 0.100 51.962 52.037 -0.292 0.000 0.818 63 A CB 0.152 18.941 19.000 -0.352 0.000 1.087 63 A HN 0.564 nan 8.150 nan 0.000 0.504 64 F N 0.643 120.742 119.950 0.248 0.000 2.598 64 F HA 0.514 5.042 4.527 0.000 0.000 0.327 64 F C 1.450 177.472 175.800 0.370 0.000 1.057 64 F CA -0.971 57.253 58.000 0.372 0.000 0.957 64 F CB 1.278 40.387 39.000 0.181 0.000 1.278 64 F HN 0.504 nan 8.300 nan 0.000 0.484 65 R N 0.734 121.464 120.500 0.384 0.000 2.152 65 R HA -0.090 4.251 4.340 0.001 0.000 0.232 65 R C 0.836 177.202 176.300 0.111 0.000 1.117 65 R CA 1.451 57.603 56.100 0.086 0.000 0.981 65 R CB -0.571 29.687 30.300 -0.071 0.000 0.870 65 R HN 0.737 nan 8.270 nan 0.000 0.451 66 D N -0.669 119.826 120.400 0.159 0.000 2.417 66 D HA -0.035 4.605 4.640 0.001 0.000 0.207 66 D C 0.359 176.724 176.300 0.108 0.000 1.075 66 D CA 0.027 54.087 54.000 0.099 0.000 0.851 66 D CB 0.310 41.144 40.800 0.057 0.000 0.976 66 D HN 0.307 nan 8.370 nan 0.000 0.505 67 Q N -0.613 119.295 119.800 0.180 0.000 2.426 67 Q HA 0.412 4.752 4.340 0.001 0.000 0.278 67 Q C -1.654 174.496 176.000 0.250 0.000 1.007 67 Q CA -0.902 54.993 55.803 0.153 0.000 0.850 67 Q CB 1.038 29.813 28.738 0.062 0.000 1.427 67 Q HN -0.248 nan 8.270 nan 0.000 0.391 68 N N 1.820 120.615 118.700 0.159 0.000 2.399 68 N HA 0.522 5.263 4.740 0.001 0.000 0.295 68 N C -0.993 174.564 175.510 0.080 0.000 1.048 68 N CA -0.348 52.778 53.050 0.126 0.000 0.886 68 N CB 1.434 39.958 38.487 0.062 0.000 1.185 68 N HN 0.527 nan 8.380 nan 0.000 0.487 69 I N 1.333 121.931 120.570 0.047 0.000 2.530 69 I HA 0.336 4.506 4.170 0.001 0.000 0.297 69 I C 0.233 176.305 176.117 -0.075 0.000 1.011 69 I CA -0.324 60.953 61.300 -0.038 0.000 1.107 69 I CB 1.905 39.817 38.000 -0.146 0.000 1.285 69 I HN 0.261 nan 8.210 nan 0.000 0.436 70 T N 6.714 121.234 114.554 -0.056 0.000 2.824 70 T HA 0.630 4.981 4.350 0.001 0.000 0.282 70 T C -0.249 174.428 174.700 -0.039 0.000 0.993 70 T CA -0.467 61.602 62.100 -0.053 0.000 0.967 70 T CB 1.525 70.375 68.868 -0.030 0.000 0.960 70 T HN 0.249 nan 8.240 nan 0.000 0.441 71 L N 3.531 124.727 121.223 -0.046 0.000 2.333 71 L HA 0.484 4.825 4.340 0.001 0.000 0.280 71 L C 0.053 176.914 176.870 -0.015 0.000 1.004 71 L CA -1.019 53.814 54.840 -0.012 0.000 0.820 71 L CB 1.713 43.770 42.059 -0.003 0.000 1.247 71 L HN 0.410 nan 8.230 nan 0.000 0.416 72 Q N 1.571 121.371 119.800 -0.001 0.000 2.169 72 Q HA 0.538 4.878 4.340 0.001 0.000 0.234 72 Q C -0.040 175.958 176.000 -0.004 0.000 0.980 72 Q CA -0.708 55.090 55.803 -0.009 0.000 0.941 72 Q CB 1.605 30.340 28.738 -0.004 0.000 1.199 72 Q HN 0.691 nan 8.270 nan 0.000 0.496 73 A N -0.188 122.623 122.820 -0.015 0.000 2.540 73 A HA 0.389 4.710 4.320 0.001 0.000 0.239 73 A C 1.041 178.628 177.584 0.006 0.000 1.061 73 A CA 0.950 52.980 52.037 -0.013 0.000 0.758 73 A CB -0.739 18.247 19.000 -0.024 0.000 0.991 73 A HN 0.998 nan 8.150 nan 0.000 0.502 74 G N 1.551 110.359 108.800 0.014 0.000 2.147 74 G HA2 -0.179 3.781 3.960 0.001 0.000 0.244 74 G HA3 -0.179 3.781 3.960 0.001 0.000 0.244 74 G C -0.110 174.810 174.900 0.033 0.000 1.005 74 G CA 0.701 45.816 45.100 0.025 0.000 0.713 74 G HN 0.954 nan 8.290 nan 0.000 0.515 78 V N 6.712 126.503 119.914 -0.204 0.000 2.347 78 V HA 0.370 4.490 4.120 0.001 0.000 0.280 78 V C -0.215 175.917 176.094 0.063 0.000 1.021 78 V CA -0.757 61.519 62.300 -0.040 0.000 0.847 78 V CB 1.114 32.861 31.823 -0.125 0.000 0.990 78 V HN 0.447 nan 8.190 nan 0.000 0.444 79 I N 7.494 128.211 120.570 0.246 0.000 2.363 79 I HA 0.280 4.450 4.170 0.001 0.000 0.292 79 I C -2.139 174.064 176.117 0.143 0.000 1.075 79 I CA -2.416 59.036 61.300 0.253 0.000 1.333 79 I CB 0.754 38.789 38.000 0.058 0.000 1.415 79 I HN 0.358 nan 8.210 nan 0.000 0.502 80 P HA 0.063 nan 4.420 nan 0.000 0.269 80 P C -0.410 176.964 177.300 0.124 0.000 1.215 80 P CA -0.470 62.682 63.100 0.086 0.000 0.780 80 P CB 0.417 32.150 31.700 0.055 0.000 0.898 81 K N 1.268 121.733 120.400 0.109 0.000 2.485 81 K HA 0.267 4.588 4.320 0.001 0.000 0.277 81 K C 0.988 177.665 176.600 0.128 0.000 0.990 81 K CA 0.205 56.571 56.287 0.132 0.000 0.994 81 K CB -0.817 31.745 32.500 0.104 0.000 0.906 81 K HN 0.720 nan 8.250 nan 0.000 0.488 82 G N 0.992 109.881 108.800 0.147 0.000 2.184 82 G HA2 -0.260 3.700 3.960 0.001 0.000 0.264 82 G HA3 -0.260 3.700 3.960 0.001 0.000 0.264 82 G C -0.043 174.942 174.900 0.143 0.000 0.975 82 G CA 0.158 45.332 45.100 0.122 0.000 0.642 82 G HN 0.517 nan 8.290 nan 0.000 0.536 83 V N 1.330 121.362 119.914 0.197 0.000 2.406 83 V HA 0.370 4.490 4.120 0.001 0.000 0.272 83 V C 0.808 177.125 176.094 0.371 0.000 1.043 83 V CA -0.480 61.977 62.300 0.261 0.000 0.915 83 V CB 1.611 33.603 31.823 0.282 0.000 0.988 83 V HN 0.428 nan 8.190 nan 0.000 0.466 84 E N 5.840 126.225 120.200 0.309 0.000 2.344 84 E HA 0.217 4.567 4.350 0.001 0.000 0.270 84 E C -0.576 176.288 176.600 0.439 0.000 1.021 84 E CA -0.186 56.383 56.400 0.282 0.000 0.887 84 E CB 0.398 30.201 29.700 0.172 0.000 0.997 84 E HN 0.903 nan 8.360 nan 0.000 0.429 85 H N 2.171 121.284 119.070 0.072 0.000 3.017 85 H HA 0.454 5.010 4.556 0.001 0.000 0.346 85 H C -1.483 173.633 175.328 -0.354 0.000 1.286 85 H CA -1.282 54.622 56.048 -0.240 0.000 1.120 85 H CB 1.141 30.595 29.762 -0.513 0.000 1.860 85 H HN 0.409 nan 8.280 nan 0.000 0.542 86 K N 2.099 122.109 120.400 -0.651 0.000 2.705 86 K HA 0.350 4.670 4.320 0.001 0.000 0.238 86 K C -3.099 173.267 176.600 -0.390 0.000 0.996 86 K CA -1.489 54.422 56.287 -0.626 0.000 1.007 86 K CB 1.764 33.432 32.500 -1.386 0.000 1.206 86 K HN 0.266 nan 8.250 nan 0.000 0.488 90 K N 0.596 120.983 120.400 -0.022 0.000 2.057 90 K HA -0.043 4.278 4.320 0.001 0.000 0.206 90 K C 0.546 177.138 176.600 -0.013 0.000 1.050 90 K CA 1.490 57.772 56.287 -0.009 0.000 0.935 90 K CB 0.175 32.667 32.500 -0.014 0.000 0.715 90 K HN 0.792 nan 8.250 nan 0.000 0.439 91 E N 0.139 120.316 120.200 -0.039 0.000 2.355 91 E HA 0.129 4.480 4.350 0.001 0.000 0.261 91 E C -1.107 175.432 176.600 -0.101 0.000 0.943 91 E CA -0.727 55.645 56.400 -0.048 0.000 0.806 91 E CB 1.558 31.231 29.700 -0.045 0.000 1.286 91 E HN 0.039 nan 8.360 nan 0.000 0.424 92 E N 0.696 120.829 120.200 -0.113 0.000 2.465 92 E HA -0.010 4.341 4.350 0.001 0.000 0.260 92 E C -1.365 175.095 176.600 -0.233 0.000 0.980 92 E CA 0.094 56.364 56.400 -0.217 0.000 0.927 92 E CB 0.487 30.096 29.700 -0.153 0.000 0.934 92 E HN 0.326 nan 8.360 nan 0.000 0.459 93 C N 5.453 124.568 119.300 -0.308 0.000 2.441 93 C HA 0.443 4.904 4.460 0.001 0.000 0.318 93 C C -0.867 173.937 174.990 -0.311 0.000 1.222 93 C CA -0.779 58.081 59.018 -0.264 0.000 1.474 93 C CB 0.455 28.070 27.740 -0.210 0.000 2.125 93 C HN 0.745 nan 8.230 nan 0.000 0.479 94 K N 6.370 126.566 120.400 -0.341 0.000 2.234 94 K HA 0.645 4.965 4.320 0.001 0.000 0.277 94 K C -0.177 176.315 176.600 -0.181 0.000 1.038 94 K CA -0.070 55.936 56.287 -0.468 0.000 0.888 94 K CB 1.038 32.885 32.500 -1.089 0.000 1.091 94 K HN 0.792 nan 8.250 nan 0.000 0.467 98 I N 5.569 125.948 120.570 -0.319 0.000 2.447 98 I HA 0.548 4.718 4.170 0.001 0.000 0.287 98 I C -0.589 175.391 176.117 -0.228 0.000 1.023 98 I CA -0.230 60.841 61.300 -0.382 0.000 1.083 98 I CB 1.904 39.590 38.000 -0.524 0.000 1.245 98 I HN 0.626 nan 8.210 nan 0.000 0.434 99 E N 6.062 126.164 120.200 -0.163 0.000 2.422 99 E HA 0.504 4.855 4.350 0.001 0.000 0.280 99 E C -3.119 173.279 176.600 -0.336 0.000 1.091 99 E CA -2.098 54.215 56.400 -0.144 0.000 0.849 99 E CB 1.724 31.283 29.700 -0.235 0.000 1.353 99 E HN 0.069 nan 8.360 nan 0.000 0.449 100 P HA 0.101 nan 4.420 nan 0.000 0.272 100 P C -0.493 176.576 177.300 -0.385 0.000 1.223 100 P CA -0.293 62.293 63.100 -0.855 0.000 0.784 100 P CB 0.570 31.833 31.700 -0.729 0.000 0.923 101 R N 0.000 120.329 120.500 -0.286 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 101 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535