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 3ob9_1_E DATA FIRST_RESID 8 DATA SEQUENCE KFKFHSGEKV LCFEPDPTKA RVLYDAKIVD VIVGXXXXXX KIPEYLIHFN DATA SEQUENCE GWNRSWDRWA AEDHVLRDTD ENRRLQRKLA RKAVA 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.689 176.600 0.149 0.000 0.988 8 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 8 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 9 F N 0.940 120.912 119.950 0.037 0.000 2.228 9 F HA -0.146 4.381 4.527 0.001 0.000 0.484 9 F C 1.088 176.912 175.800 0.039 0.000 1.239 9 F CA 0.543 58.600 58.000 0.095 0.000 1.558 9 F CB -1.519 37.547 39.000 0.110 0.000 2.443 9 F HN 0.473 nan 8.300 nan 0.000 0.741 10 K N 1.065 121.525 120.400 0.101 0.000 2.074 10 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 10 K C 0.350 176.617 176.600 -0.555 0.000 1.048 10 K CA 1.627 57.732 56.287 -0.305 0.000 0.926 10 K CB 0.140 32.349 32.500 -0.486 0.000 0.713 10 K HN 0.362 nan 8.250 nan 0.000 0.444 11 F N -0.013 120.022 119.950 0.142 0.000 2.561 11 F HA 0.310 4.837 4.527 -0.000 0.000 0.321 11 F C 0.239 176.230 175.800 0.318 0.000 1.065 11 F CA -1.312 56.718 58.000 0.050 0.000 0.934 11 F CB 1.471 40.336 39.000 -0.226 0.000 1.215 11 F HN 0.106 nan 8.300 nan 0.000 0.471 12 H N -2.084 117.194 119.070 0.346 0.000 2.855 12 H HA 0.554 5.110 4.556 0.000 0.000 0.363 12 H C -0.655 174.769 175.328 0.160 0.000 1.185 12 H CA -2.486 53.693 56.048 0.219 0.000 1.174 12 H CB 0.089 29.922 29.762 0.119 0.000 1.857 12 H HN 0.405 nan 8.280 nan 0.000 0.565 13 S N -0.359 115.434 115.700 0.154 0.000 2.561 13 S HA 0.294 4.764 4.470 -0.000 0.000 0.294 13 S C 1.475 176.032 174.600 -0.072 0.000 1.294 13 S CA 1.473 59.687 58.200 0.022 0.000 1.055 13 S CB -0.359 62.824 63.200 -0.029 0.000 0.819 13 S HN 1.276 nan 8.310 nan 0.000 0.503 14 G N 2.052 110.833 108.800 -0.032 0.000 2.267 14 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 14 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 14 G C -0.019 174.877 174.900 -0.008 0.000 0.998 14 G CA 0.387 45.459 45.100 -0.048 0.000 0.620 14 G HN 0.738 nan 8.290 nan 0.000 0.529 15 E N 1.629 121.867 120.200 0.063 0.000 2.376 15 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 15 E C 0.889 177.525 176.600 0.059 0.000 1.009 15 E CA 0.342 56.826 56.400 0.141 0.000 0.902 15 E CB 0.230 30.146 29.700 0.360 0.000 0.972 15 E HN 0.655 nan 8.360 nan 0.000 0.439 16 K N 2.504 122.935 120.400 0.052 0.000 2.401 16 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 16 K C -0.595 175.999 176.600 -0.011 0.000 1.018 16 K CA -0.176 56.118 56.287 0.011 0.000 0.981 16 K CB 1.259 33.771 32.500 0.021 0.000 0.933 16 K HN 0.327 nan 8.250 nan 0.000 0.477 17 V N 1.827 121.695 119.914 -0.077 0.000 3.232 17 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 17 V C -1.487 174.506 176.094 -0.169 0.000 1.311 17 V CA -0.881 61.328 62.300 -0.152 0.000 1.061 17 V CB 2.250 33.889 31.823 -0.307 0.000 1.085 17 V HN 0.798 nan 8.190 nan 0.000 0.447 18 L N 2.277 123.375 121.223 -0.208 0.000 2.356 18 L HA 0.682 5.022 4.340 -0.000 0.000 0.277 18 L C -0.943 175.753 176.870 -0.289 0.000 0.996 18 L CA -0.313 54.399 54.840 -0.214 0.000 0.822 18 L CB 1.733 43.667 42.059 -0.207 0.000 1.256 18 L HN 0.613 nan 8.230 nan 0.000 0.413 19 C N 2.906 122.073 119.300 -0.222 0.000 2.547 19 C HA 0.588 5.048 4.460 -0.000 0.000 0.313 19 C C 0.032 175.024 174.990 0.004 0.000 1.191 19 C CA -0.791 58.143 59.018 -0.140 0.000 1.474 19 C CB 0.982 28.632 27.740 -0.150 0.000 2.081 19 C HN 0.598 nan 8.230 nan 0.000 0.476 20 F N 2.156 122.190 119.950 0.140 0.000 2.444 20 F HA 0.273 4.800 4.527 0.000 0.000 0.331 20 F C 0.909 176.845 175.800 0.227 0.000 1.167 20 F CA 0.134 58.211 58.000 0.128 0.000 1.262 20 F CB 0.522 39.523 39.000 0.001 0.000 1.196 20 F HN 0.577 nan 8.300 nan 0.000 0.583 21 E N 4.384 124.836 120.200 0.419 0.000 2.606 21 E HA -0.052 4.298 4.350 -0.000 0.000 0.248 21 E C -1.642 175.044 176.600 0.144 0.000 1.005 21 E CA -1.013 55.532 56.400 0.240 0.000 0.946 21 E CB 0.429 30.254 29.700 0.208 0.000 0.928 21 E HN 0.178 nan 8.360 nan 0.000 0.494 22 P HA -0.139 nan 4.420 nan 0.000 0.215 22 P C -0.041 177.301 177.300 0.069 0.000 1.157 22 P CA 0.861 64.023 63.100 0.103 0.000 0.868 22 P CB 0.054 31.797 31.700 0.072 0.000 0.788 23 D N 0.432 120.850 120.400 0.030 0.000 2.342 23 D HA 0.045 4.685 4.640 -0.000 0.000 0.260 23 D C -1.546 174.769 176.300 0.026 0.000 1.278 23 D CA -1.737 52.282 54.000 0.031 0.000 0.910 23 D CB 1.017 41.832 40.800 0.024 0.000 1.079 23 D HN 0.032 nan 8.370 nan 0.000 0.496 24 P HA -0.077 nan 4.420 nan 0.000 0.225 24 P C 1.080 178.384 177.300 0.006 0.000 1.148 24 P CA 0.961 64.067 63.100 0.009 0.000 0.779 24 P CB 0.134 31.841 31.700 0.011 0.000 0.780 25 T N -4.715 109.848 114.554 0.014 0.000 3.113 25 T HA 0.127 4.477 4.350 -0.000 0.000 0.256 25 T C 0.777 175.485 174.700 0.014 0.000 1.131 25 T CA 0.226 62.333 62.100 0.013 0.000 1.074 25 T CB -0.150 68.728 68.868 0.017 0.000 0.944 25 T HN 0.063 nan 8.240 nan 0.000 0.516 26 K N 0.987 121.398 120.400 0.017 0.000 2.132 26 K HA 0.711 5.031 4.320 -0.000 0.000 0.241 26 K C -0.041 176.572 176.600 0.021 0.000 1.000 26 K CA -0.886 55.413 56.287 0.020 0.000 0.911 26 K CB 1.152 33.663 32.500 0.019 0.000 1.093 26 K HN 0.196 nan 8.250 nan 0.000 0.460 27 A N 1.620 124.454 122.820 0.024 0.000 2.520 27 A HA 0.005 4.325 4.320 -0.000 0.000 0.245 27 A C 0.168 177.768 177.584 0.027 0.000 1.072 27 A CA 0.093 52.141 52.037 0.019 0.000 0.761 27 A CB 0.029 19.038 19.000 0.015 0.000 1.004 27 A HN 0.505 nan 8.150 nan 0.000 0.499 28 R N 1.597 122.109 120.500 0.019 0.000 2.435 28 R HA 0.213 4.553 4.340 -0.000 0.000 0.325 28 R C -0.410 175.924 176.300 0.056 0.000 1.149 28 R CA 0.418 56.544 56.100 0.043 0.000 0.995 28 R CB -0.681 29.625 30.300 0.010 0.000 1.008 28 R HN 0.694 nan 8.270 nan 0.000 0.470 29 V N 1.173 121.117 119.914 0.051 0.000 2.925 29 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 29 V C -0.249 175.731 176.094 -0.190 0.000 1.104 29 V CA -1.229 61.001 62.300 -0.117 0.000 0.954 29 V CB 2.531 34.159 31.823 -0.325 0.000 1.022 29 V HN 0.415 nan 8.190 nan 0.000 0.427 30 L N 3.675 124.722 121.223 -0.292 0.000 2.265 30 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 30 L C -0.974 175.671 176.870 -0.374 0.000 1.058 30 L CA -0.266 54.349 54.840 -0.375 0.000 0.809 30 L CB 0.891 42.712 42.059 -0.397 0.000 1.179 30 L HN 0.686 nan 8.230 nan 0.000 0.429 31 Y N 1.383 121.647 120.300 -0.061 0.000 2.334 31 Y HA 0.187 4.737 4.550 -0.000 0.000 0.328 31 Y C 0.317 176.208 175.900 -0.015 0.000 1.130 31 Y CA -0.892 57.229 58.100 0.034 0.000 1.163 31 Y CB 0.995 39.569 38.460 0.190 0.000 1.207 31 Y HN 0.510 nan 8.280 nan 0.000 0.471 32 D N 1.848 122.344 120.400 0.159 0.000 2.455 32 D HA 0.441 5.081 4.640 -0.000 0.000 0.241 32 D C -0.430 175.892 176.300 0.036 0.000 1.138 32 D CA 0.642 54.680 54.000 0.063 0.000 0.877 32 D CB 0.784 41.624 40.800 0.067 0.000 1.187 32 D HN 0.693 nan 8.370 nan 0.000 0.451 33 A N 2.008 124.779 122.820 -0.080 0.000 2.581 33 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 33 A C -0.992 176.498 177.584 -0.157 0.000 1.119 33 A CA -0.814 51.098 52.037 -0.208 0.000 0.670 33 A CB 1.525 20.249 19.000 -0.460 0.000 1.280 33 A HN 0.392 nan 8.150 nan 0.000 0.425 34 K N -0.264 120.040 120.400 -0.161 0.000 2.477 34 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 34 K C -1.662 174.867 176.600 -0.118 0.000 0.952 34 K CA -0.723 55.510 56.287 -0.089 0.000 0.826 34 K CB 2.073 34.575 32.500 0.004 0.000 1.331 34 K HN 0.459 nan 8.250 nan 0.000 0.437 35 I N 2.946 123.470 120.570 -0.076 0.000 2.347 35 I HA -0.008 4.162 4.170 -0.000 0.000 0.294 35 I C 1.044 177.146 176.117 -0.026 0.000 1.090 35 I CA 0.291 61.569 61.300 -0.038 0.000 1.314 35 I CB 1.026 39.071 38.000 0.074 0.000 1.423 35 I HN 0.480 nan 8.210 nan 0.000 0.503 36 V N 4.343 124.211 119.914 -0.077 0.000 2.407 36 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 36 V C 0.626 176.681 176.094 -0.066 0.000 1.041 36 V CA 1.447 63.694 62.300 -0.089 0.000 1.040 36 V CB -0.371 31.368 31.823 -0.141 0.000 0.671 36 V HN 0.792 nan 8.190 nan 0.000 0.455 37 D N -2.576 117.777 120.400 -0.078 0.000 2.639 37 D HA 0.463 5.103 4.640 -0.000 0.000 0.271 37 D C -1.626 174.707 176.300 0.056 0.000 1.254 37 D CA -0.163 53.832 54.000 -0.009 0.000 0.810 37 D CB 2.623 43.430 40.800 0.012 0.000 1.351 37 D HN -0.152 nan 8.370 nan 0.000 0.427 38 V N 1.922 121.882 119.914 0.078 0.000 2.638 38 V HA 0.587 4.707 4.120 -0.000 0.000 0.306 38 V C -0.064 176.062 176.094 0.053 0.000 1.052 38 V CA -0.731 61.579 62.300 0.017 0.000 0.885 38 V CB 1.444 33.197 31.823 -0.117 0.000 0.999 38 V HN 0.526 nan 8.190 nan 0.000 0.424 39 I N 1.897 122.536 120.570 0.114 0.000 2.846 39 I HA 0.776 4.946 4.170 -0.000 0.000 0.307 39 I C -0.555 175.592 176.117 0.051 0.000 1.053 39 I CA -1.117 60.210 61.300 0.045 0.000 1.050 39 I CB 2.291 40.277 38.000 -0.023 0.000 1.239 39 I HN 0.234 nan 8.210 nan 0.000 0.439 40 V N 3.788 123.737 119.914 0.059 0.000 2.372 40 V HA 0.603 4.723 4.120 -0.000 0.000 0.261 40 V C 0.831 176.928 176.094 0.004 0.000 1.055 40 V CA 0.271 62.626 62.300 0.092 0.000 0.930 40 V CB -0.221 31.672 31.823 0.118 0.000 1.031 40 V HN 0.971 nan 8.190 nan 0.000 0.479 49 I N -0.923 119.617 120.570 -0.050 0.000 2.498 49 I HA 0.847 5.017 4.170 -0.000 0.000 0.301 49 I C -2.811 173.293 176.117 -0.022 0.000 0.984 49 I CA -2.500 58.770 61.300 -0.049 0.000 1.204 49 I CB 2.182 40.172 38.000 -0.017 0.000 1.362 49 I HN -0.046 nan 8.210 nan 0.000 0.471 50 P HA 0.412 nan 4.420 nan 0.000 0.287 50 P C -1.391 175.885 177.300 -0.040 0.000 1.270 50 P CA -0.405 62.705 63.100 0.016 0.000 0.844 50 P CB 1.362 33.072 31.700 0.016 0.000 1.068 51 E N 0.988 121.128 120.200 -0.101 0.000 2.241 51 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 51 E C -1.196 175.464 176.600 0.099 0.000 0.882 51 E CA -0.494 55.947 56.400 0.069 0.000 0.769 51 E CB 1.219 31.000 29.700 0.135 0.000 1.185 51 E HN 0.383 nan 8.360 nan 0.000 0.415 52 Y N 1.735 122.236 120.300 0.335 0.000 2.342 52 Y HA 0.323 4.873 4.550 -0.000 0.000 0.334 52 Y C -0.088 175.743 175.900 -0.114 0.000 1.067 52 Y CA -0.997 57.189 58.100 0.144 0.000 1.128 52 Y CB 0.946 39.434 38.460 0.046 0.000 1.200 52 Y HN 0.372 nan 8.280 nan 0.000 0.464 53 L N 5.260 126.244 121.223 -0.399 0.000 2.260 53 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 53 L C -1.082 175.545 176.870 -0.405 0.000 1.057 53 L CA -0.318 53.982 54.840 -0.899 0.000 0.811 53 L CB -0.238 41.025 42.059 -1.327 0.000 1.184 53 L HN 0.417 nan 8.230 nan 0.000 0.429 54 I N 4.675 125.034 120.570 -0.353 0.000 2.437 54 I HA 0.302 4.472 4.170 -0.000 0.000 0.298 54 I C -0.447 175.484 176.117 -0.310 0.000 0.984 54 I CA -0.509 60.578 61.300 -0.355 0.000 1.214 54 I CB 1.283 38.991 38.000 -0.487 0.000 1.365 54 I HN 0.678 nan 8.210 nan 0.000 0.469 55 H N 5.290 124.116 119.070 -0.408 0.000 2.609 55 H HA 0.504 5.060 4.556 -0.000 0.000 0.344 55 H C -1.535 173.614 175.328 -0.300 0.000 1.040 55 H CA -0.502 55.403 56.048 -0.239 0.000 1.216 55 H CB 0.972 30.680 29.762 -0.090 0.000 1.529 55 H HN 0.266 nan 8.280 nan 0.000 0.519 56 F N 3.546 123.173 119.950 -0.540 0.000 2.413 56 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 56 F C 0.779 176.348 175.800 -0.384 0.000 1.122 56 F CA -0.632 57.128 58.000 -0.399 0.000 1.160 56 F CB 0.314 39.010 39.000 -0.506 0.000 1.146 56 F HN 0.568 nan 8.300 nan 0.000 0.514 57 N N 1.770 120.443 118.700 -0.046 0.000 2.356 57 N HA 0.243 4.983 4.740 -0.000 0.000 0.252 57 N C 1.123 176.731 175.510 0.164 0.000 1.241 57 N CA 0.886 53.963 53.050 0.044 0.000 0.861 57 N CB 0.404 38.937 38.487 0.077 0.000 1.075 57 N HN 0.968 nan 8.380 nan 0.000 0.461 58 G N 0.424 109.280 108.800 0.093 0.000 2.205 58 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 58 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 58 G C -0.681 174.108 174.900 -0.185 0.000 0.980 58 G CA -0.139 44.935 45.100 -0.044 0.000 0.632 58 G HN 0.574 nan 8.290 nan 0.000 0.533 59 W N 1.647 122.911 121.300 -0.060 0.000 2.627 59 W HA 0.640 5.301 4.660 0.000 0.000 0.339 59 W C 0.402 177.024 176.519 0.172 0.000 1.058 59 W CA -0.657 56.663 57.345 -0.041 0.000 1.223 59 W CB 0.655 29.980 29.460 -0.226 0.000 1.389 59 W HN 0.362 nan 8.180 nan 0.000 0.541 60 N N 0.820 119.810 118.700 0.482 0.000 2.371 60 N HA 0.127 4.867 4.740 -0.000 0.000 0.243 60 N C 0.770 176.571 175.510 0.486 0.000 1.287 60 N CA -0.371 52.935 53.050 0.427 0.000 0.911 60 N CB 0.583 39.250 38.487 0.299 0.000 1.142 60 N HN 0.426 nan 8.380 nan 0.000 0.451 61 R N -0.492 120.204 120.500 0.327 0.000 2.241 61 R HA -0.107 4.233 4.340 -0.000 0.000 0.224 61 R C 1.359 177.765 176.300 0.177 0.000 1.101 61 R CA 1.312 57.562 56.100 0.249 0.000 0.995 61 R CB -0.513 29.839 30.300 0.087 0.000 0.870 61 R HN 0.830 nan 8.270 nan 0.000 0.463 62 S N -0.923 114.845 115.700 0.114 0.000 2.547 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 62 S C 1.040 175.521 174.600 -0.199 0.000 0.980 62 S CA 0.373 58.529 58.200 -0.073 0.000 0.941 62 S CB -0.244 62.851 63.200 -0.176 0.000 0.763 62 S HN 0.459 nan 8.310 nan 0.000 0.532 63 W N 1.616 122.974 121.300 0.097 0.000 3.220 63 W HA 0.404 5.064 4.660 -0.000 0.000 0.328 63 W C -0.221 176.358 176.519 0.100 0.000 1.205 63 W CA -0.919 56.431 57.345 0.008 0.000 1.773 63 W CB 0.043 29.445 29.460 -0.096 0.000 1.086 63 W HN 0.098 nan 8.180 nan 0.000 0.622 64 D N 1.930 122.533 120.400 0.338 0.000 2.400 64 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 64 D C 0.759 177.157 176.300 0.163 0.000 1.157 64 D CA 0.589 54.745 54.000 0.261 0.000 0.889 64 D CB 0.475 41.351 40.800 0.126 0.000 1.199 64 D HN 0.088 nan 8.370 nan 0.000 0.436 65 R N -0.262 120.287 120.500 0.082 0.000 2.728 65 R HA 0.320 4.660 4.340 -0.000 0.000 0.274 65 R C -1.507 174.740 176.300 -0.089 0.000 1.032 65 R CA -1.026 55.103 56.100 0.050 0.000 0.866 65 R CB 0.292 30.711 30.300 0.198 0.000 1.263 65 R HN 0.278 nan 8.270 nan 0.000 0.475 66 W N 1.137 122.498 121.300 0.102 0.000 2.387 66 W HA 0.600 5.260 4.660 -0.000 0.000 0.310 66 W C 0.133 176.709 176.519 0.095 0.000 1.181 66 W CA -0.022 57.374 57.345 0.086 0.000 1.333 66 W CB 1.506 30.999 29.460 0.054 0.000 1.286 66 W HN 0.700 nan 8.180 nan 0.000 0.455 67 A N 2.770 125.755 122.820 0.275 0.000 2.340 67 A HA 0.900 5.220 4.320 -0.000 0.000 0.331 67 A C -0.234 177.479 177.584 0.214 0.000 1.140 67 A CA -0.811 51.354 52.037 0.213 0.000 0.801 67 A CB 0.755 19.871 19.000 0.194 0.000 1.234 67 A HN 0.680 nan 8.150 nan 0.000 0.469 68 A N 0.459 123.290 122.820 0.018 0.000 2.332 68 A HA 0.426 4.746 4.320 -0.000 0.000 0.258 68 A C 1.056 178.767 177.584 0.211 0.000 1.087 68 A CA 0.420 52.487 52.037 0.050 0.000 0.802 68 A CB 0.025 18.919 19.000 -0.176 0.000 1.042 68 A HN 1.049 nan 8.150 nan 0.000 0.489 69 E N 0.390 120.795 120.200 0.342 0.000 2.065 69 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 69 E C 1.204 177.985 176.600 0.303 0.000 1.016 69 E CA 1.908 58.560 56.400 0.420 0.000 0.818 69 E CB -0.123 29.848 29.700 0.452 0.000 0.749 69 E HN 0.853 nan 8.360 nan 0.000 0.453 70 D N -1.209 119.356 120.400 0.275 0.000 2.392 70 D HA -0.172 4.468 4.640 -0.000 0.000 0.228 70 D C 0.879 177.441 176.300 0.436 0.000 1.003 70 D CA 0.681 54.864 54.000 0.305 0.000 0.917 70 D CB -0.149 40.799 40.800 0.248 0.000 0.890 70 D HN 0.363 nan 8.370 nan 0.000 0.532 71 H N -0.186 118.992 119.070 0.179 0.000 2.592 71 H HA 0.234 4.790 4.556 -0.000 0.000 0.265 71 H C 0.200 175.620 175.328 0.153 0.000 0.955 71 H CA -0.141 56.042 56.048 0.224 0.000 1.175 71 H CB 0.529 30.409 29.762 0.197 0.000 1.433 71 H HN -0.000 nan 8.280 nan 0.000 0.537 72 V N 2.269 122.250 119.914 0.111 0.000 2.427 72 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 72 V C 0.102 176.093 176.094 -0.172 0.000 1.034 72 V CA -0.670 61.476 62.300 -0.257 0.000 0.893 72 V CB 2.077 33.408 31.823 -0.820 0.000 0.982 72 V HN 0.095 nan 8.190 nan 0.000 0.452 73 L N 4.206 125.300 121.223 -0.215 0.000 2.334 73 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 73 L C 0.373 177.265 176.870 0.037 0.000 1.014 73 L CA -0.703 54.128 54.840 -0.016 0.000 0.815 73 L CB 1.905 43.904 42.059 -0.100 0.000 1.268 73 L HN 0.591 nan 8.230 nan 0.000 0.428 74 R N 1.095 121.751 120.500 0.259 0.000 2.491 74 R HA 0.008 4.348 4.340 -0.000 0.000 0.283 74 R C -0.292 176.060 176.300 0.087 0.000 1.072 74 R CA -0.430 55.829 56.100 0.266 0.000 1.048 74 R CB 0.569 30.979 30.300 0.183 0.000 0.983 74 R HN 0.475 nan 8.270 nan 0.000 0.450 75 D N 3.149 123.587 120.400 0.063 0.000 2.489 75 D HA -0.006 4.634 4.640 -0.000 0.000 0.237 75 D C -0.461 175.850 176.300 0.019 0.000 1.212 75 D CA 0.191 54.202 54.000 0.017 0.000 1.058 75 D CB 0.053 40.860 40.800 0.012 0.000 1.098 75 D HN 0.501 nan 8.370 nan 0.000 0.509 76 T N -0.730 113.832 114.554 0.013 0.000 2.948 76 T HA 0.257 4.607 4.350 -0.000 0.000 0.285 76 T C 1.135 175.836 174.700 0.002 0.000 1.019 76 T CA -0.832 61.274 62.100 0.010 0.000 1.013 76 T CB 1.734 70.610 68.868 0.013 0.000 1.117 76 T HN -0.094 nan 8.240 nan 0.000 0.533 77 D N 0.219 120.620 120.400 0.002 0.000 2.087 77 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 77 D C 1.816 178.115 176.300 -0.003 0.000 0.993 77 D CA 1.864 55.864 54.000 -0.001 0.000 0.828 77 D CB -0.288 40.513 40.800 0.000 0.000 0.968 77 D HN 0.912 nan 8.370 nan 0.000 0.448 78 E N 0.158 120.359 120.200 0.001 0.000 2.095 78 E HA -0.283 4.067 4.350 -0.000 0.000 0.212 78 E C 1.651 178.251 176.600 0.000 0.000 1.044 78 E CA 1.784 58.186 56.400 0.004 0.000 0.857 78 E CB -0.014 29.691 29.700 0.009 0.000 0.764 78 E HN 0.148 nan 8.360 nan 0.000 0.462 79 N N -0.067 118.631 118.700 -0.003 0.000 2.396 79 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 79 N C 1.685 177.172 175.510 -0.039 0.000 1.028 79 N CA 0.632 53.671 53.050 -0.019 0.000 0.893 79 N CB -0.230 38.243 38.487 -0.024 0.000 0.967 79 N HN 0.190 nan 8.380 nan 0.000 0.440 80 R N 0.565 121.047 120.500 -0.029 0.000 2.115 80 R HA 0.120 4.460 4.340 -0.000 0.000 0.226 80 R C 2.123 178.406 176.300 -0.029 0.000 1.100 80 R CA 0.639 56.718 56.100 -0.034 0.000 0.980 80 R CB 0.100 30.386 30.300 -0.023 0.000 0.875 80 R HN 0.099 nan 8.270 nan 0.000 0.445 81 R N 0.226 120.716 120.500 -0.018 0.000 2.092 81 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 81 R C 2.146 178.439 176.300 -0.012 0.000 1.119 81 R CA 1.158 57.251 56.100 -0.012 0.000 0.970 81 R CB -0.156 30.140 30.300 -0.005 0.000 0.864 81 R HN 0.140 nan 8.270 nan 0.000 0.440 82 L N 0.845 122.061 121.223 -0.010 0.000 2.156 82 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 82 L C 2.356 179.215 176.870 -0.018 0.000 1.095 82 L CA 1.635 56.475 54.840 -0.001 0.000 0.770 82 L CB -0.433 41.639 42.059 0.021 0.000 0.914 82 L HN 0.222 nan 8.230 nan 0.000 0.439 83 Q N -0.214 119.556 119.800 -0.050 0.000 2.020 83 Q HA -0.304 4.036 4.340 -0.000 0.000 0.202 83 Q C 2.454 178.416 176.000 -0.064 0.000 0.982 83 Q CA 2.023 57.777 55.803 -0.082 0.000 0.838 83 Q CB -0.261 28.413 28.738 -0.107 0.000 0.899 83 Q HN 0.531 nan 8.270 nan 0.000 0.423 84 R N 0.327 120.799 120.500 -0.047 0.000 2.112 84 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 84 R C 2.279 178.561 176.300 -0.029 0.000 1.137 84 R CA 2.276 58.354 56.100 -0.036 0.000 0.944 84 R CB -0.044 30.240 30.300 -0.026 0.000 0.857 84 R HN 0.199 nan 8.270 nan 0.000 0.435 85 K N 0.080 120.468 120.400 -0.020 0.000 2.032 85 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 85 K C 2.151 178.743 176.600 -0.014 0.000 1.048 85 K CA 1.704 57.983 56.287 -0.013 0.000 0.927 85 K CB -0.186 32.312 32.500 -0.003 0.000 0.712 85 K HN 0.228 nan 8.250 nan 0.000 0.441 86 L N 0.311 121.525 121.223 -0.016 0.000 2.093 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 86 L C 2.552 179.398 176.870 -0.040 0.000 1.085 86 L CA 1.013 55.843 54.840 -0.016 0.000 0.755 86 L CB -0.508 41.551 42.059 0.001 0.000 0.904 86 L HN 0.213 nan 8.230 nan 0.000 0.435 87 A N -0.125 122.659 122.820 -0.059 0.000 1.898 87 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 87 A C 2.368 179.928 177.584 -0.040 0.000 1.181 87 A CA 1.058 53.055 52.037 -0.067 0.000 0.620 87 A CB -0.276 18.677 19.000 -0.078 0.000 0.819 87 A HN 0.236 nan 8.150 nan 0.000 0.442 88 R N 0.113 120.595 120.500 -0.029 0.000 2.066 88 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 88 R C 2.117 178.408 176.300 -0.016 0.000 1.131 88 R CA 1.674 57.762 56.100 -0.020 0.000 0.955 88 R CB -0.988 29.302 30.300 -0.016 0.000 0.851 88 R HN 0.687 nan 8.270 nan 0.000 0.432 89 K N 0.748 121.139 120.400 -0.015 0.000 2.113 89 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 89 K C 1.963 178.557 176.600 -0.010 0.000 1.047 89 K CA 1.651 57.932 56.287 -0.010 0.000 0.928 89 K CB -0.086 32.409 32.500 -0.008 0.000 0.716 89 K HN 0.173 nan 8.250 nan 0.000 0.446 90 A N 0.221 123.032 122.820 -0.014 0.000 1.898 90 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 90 A C 2.211 179.790 177.584 -0.007 0.000 1.183 90 A CA 1.129 53.159 52.037 -0.011 0.000 0.622 90 A CB -0.458 18.531 19.000 -0.019 0.000 0.824 90 A HN 0.157 nan 8.150 nan 0.000 0.444 91 V N 0.362 120.269 119.914 -0.011 0.000 2.255 91 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 91 V C 2.081 178.173 176.094 -0.005 0.000 1.051 91 V CA 1.225 63.521 62.300 -0.007 0.000 1.018 91 V CB -1.302 30.515 31.823 -0.011 0.000 0.641 91 V HN 0.660 nan 8.190 nan 0.000 0.445 92 A N 0.000 122.816 122.820 -0.006 0.000 2.254 92 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 92 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 92 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486