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 3od8_1_E DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.590 174.600 -0.016 0.000 1.055 5 S CA 0.000 58.201 58.200 0.001 0.000 1.107 5 S CB 0.000 63.205 63.200 0.008 0.000 0.593 6 D N 0.836 121.224 120.400 -0.020 0.000 2.433 6 D HA 0.315 4.955 4.640 0.000 0.000 0.211 6 D C 0.317 176.583 176.300 -0.058 0.000 1.114 6 D CA -0.059 53.919 54.000 -0.037 0.000 0.837 6 D CB 0.326 41.110 40.800 -0.027 0.000 0.984 6 D HN 0.360 nan 8.370 nan 0.000 0.505 7 K N 0.641 121.010 120.400 -0.052 0.000 2.202 7 K HA 0.270 4.590 4.320 0.000 0.000 0.264 7 K C 0.791 177.290 176.600 -0.168 0.000 1.010 7 K CA -0.380 55.862 56.287 -0.073 0.000 0.940 7 K CB 1.658 34.150 32.500 -0.013 0.000 0.983 7 K HN 0.032 nan 8.250 nan 0.000 0.475 8 L N 1.773 122.800 121.223 -0.326 0.000 2.341 8 L HA 0.011 4.351 4.340 0.000 0.000 0.214 8 L C -0.083 176.359 176.870 -0.714 0.000 1.115 8 L CA 0.754 55.207 54.840 -0.644 0.000 0.820 8 L CB -0.054 41.366 42.059 -1.066 0.000 0.944 8 L HN 0.558 nan 8.230 nan 0.000 0.452 9 Y N -1.088 119.194 120.300 -0.030 0.000 2.545 9 Y HA 0.610 5.160 4.550 0.000 0.000 0.348 9 Y C -0.102 175.756 175.900 -0.071 0.000 1.002 9 Y CA -1.266 56.797 58.100 -0.062 0.000 1.039 9 Y CB 1.440 39.858 38.460 -0.069 0.000 1.271 9 Y HN -0.174 nan 8.280 nan 0.000 0.467 10 R N 1.188 121.720 120.500 0.054 0.000 2.673 10 R HA 0.853 5.193 4.340 0.000 0.000 0.281 10 R C -2.273 174.080 176.300 0.087 0.000 0.991 10 R CA -0.860 55.278 56.100 0.063 0.000 0.896 10 R CB 2.430 32.757 30.300 0.045 0.000 1.201 10 R HN 0.656 nan 8.270 nan 0.000 0.457 11 V N 3.587 123.565 119.914 0.106 0.000 2.735 11 V HA 0.676 4.796 4.120 0.000 0.000 0.310 11 V C -1.533 174.567 176.094 0.011 0.000 1.061 11 V CA -0.076 62.262 62.300 0.064 0.000 0.913 11 V CB 1.878 33.709 31.823 0.013 0.000 1.005 11 V HN 1.038 nan 8.190 nan 0.000 0.428 12 E N 4.329 124.468 120.200 -0.102 0.000 2.403 12 E HA 0.327 4.677 4.350 0.000 0.000 0.280 12 E C -2.134 174.249 176.600 -0.362 0.000 1.101 12 E CA -0.917 55.350 56.400 -0.221 0.000 0.856 12 E CB 0.853 30.539 29.700 -0.023 0.000 1.303 12 E HN 0.483 nan 8.360 nan 0.000 0.441 13 Y N 0.877 121.137 120.300 -0.067 0.000 2.335 13 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 13 Y C 0.885 176.691 175.900 -0.156 0.000 1.094 13 Y CA 0.033 58.077 58.100 -0.094 0.000 1.253 13 Y CB 1.269 39.689 38.460 -0.065 0.000 1.203 13 Y HN 0.648 nan 8.280 nan 0.000 0.508 14 A N 4.382 127.158 122.820 -0.073 0.000 2.553 14 A HA -0.023 4.297 4.320 0.000 0.000 0.258 14 A C 1.220 178.727 177.584 -0.129 0.000 1.069 14 A CA -0.145 51.761 52.037 -0.218 0.000 0.767 14 A CB -0.027 18.856 19.000 -0.195 0.000 0.997 14 A HN 0.993 nan 8.150 nan 0.000 0.512 15 K N 1.363 121.669 120.400 -0.157 0.000 2.211 15 K HA -0.050 4.270 4.320 0.000 0.000 0.203 15 K C 1.009 177.569 176.600 -0.067 0.000 1.050 15 K CA 1.398 57.640 56.287 -0.075 0.000 0.945 15 K CB -0.090 32.381 32.500 -0.048 0.000 0.732 15 K HN 0.879 nan 8.250 nan 0.000 0.451 16 S N -2.291 113.350 115.700 -0.099 0.000 2.806 16 S HA 0.464 4.934 4.470 0.000 0.000 0.306 16 S C 0.513 175.060 174.600 -0.087 0.000 1.167 16 S CA -0.617 57.540 58.200 -0.071 0.000 0.847 16 S CB 1.678 64.848 63.200 -0.051 0.000 1.216 16 S HN 0.049 nan 8.310 nan 0.000 0.532 17 G N -0.507 108.258 108.800 -0.058 0.000 3.434 17 G HA2 0.232 4.192 3.960 0.000 0.000 0.258 17 G HA3 0.232 4.192 3.960 0.000 0.000 0.258 17 G C 0.810 175.682 174.900 -0.048 0.000 1.128 17 G CA -0.447 44.622 45.100 -0.051 0.000 0.792 17 G HN 0.621 nan 8.290 nan 0.000 0.539 18 R N -0.022 120.446 120.500 -0.055 0.000 2.265 18 R HA 0.279 4.619 4.340 0.000 0.000 0.194 18 R C 1.307 177.584 176.300 -0.037 0.000 0.931 18 R CA 0.184 56.264 56.100 -0.034 0.000 1.032 18 R CB 0.373 30.661 30.300 -0.019 0.000 0.980 18 R HN 0.264 nan 8.270 nan 0.000 0.497 19 A N 1.622 124.397 122.820 -0.074 0.000 2.540 19 A HA 0.151 4.471 4.320 0.000 0.000 0.239 19 A C -0.060 177.492 177.584 -0.054 0.000 1.061 19 A CA 0.263 52.271 52.037 -0.049 0.000 0.758 19 A CB 0.342 19.244 19.000 -0.163 0.000 0.991 19 A HN 0.111 nan 8.150 nan 0.000 0.502 20 S N 1.004 116.689 115.700 -0.025 0.000 2.480 20 S HA 0.309 4.779 4.470 0.000 0.000 0.286 20 S C 0.087 174.634 174.600 -0.089 0.000 1.180 20 S CA -0.518 57.653 58.200 -0.049 0.000 1.075 20 S CB 1.048 64.225 63.200 -0.038 0.000 0.996 20 S HN 0.916 nan 8.310 nan 0.000 0.487 21 C N 5.138 124.370 119.300 -0.112 0.000 2.648 21 C HA 0.160 4.620 4.460 0.000 0.000 0.415 21 C C 1.747 176.629 174.990 -0.179 0.000 1.366 21 C CA -0.318 58.611 59.018 -0.148 0.000 1.756 21 C CB -0.737 26.997 27.740 -0.010 0.000 2.549 21 C HN 0.843 nan 8.230 nan 0.000 0.597 22 K N 3.988 124.126 120.400 -0.436 0.000 2.209 22 K HA -0.132 4.188 4.320 0.000 0.000 0.204 22 K C 1.919 178.432 176.600 -0.144 0.000 1.048 22 K CA 1.409 57.462 56.287 -0.390 0.000 0.940 22 K CB -0.156 31.964 32.500 -0.633 0.000 0.729 22 K HN 0.832 nan 8.250 nan 0.000 0.451 23 K N 0.696 121.085 120.400 -0.020 0.000 2.029 23 K HA -0.084 4.236 4.320 0.000 0.000 0.205 23 K C 2.186 178.852 176.600 0.110 0.000 1.042 23 K CA 1.495 57.876 56.287 0.156 0.000 0.949 23 K CB -0.038 32.648 32.500 0.309 0.000 0.740 23 K HN 0.251 nan 8.250 nan 0.000 0.442 24 C N 0.580 119.963 119.300 0.139 0.000 2.799 24 C HA 0.388 4.848 4.460 0.000 0.000 0.267 24 C C 1.373 176.420 174.990 0.095 0.000 1.257 24 C CA 0.166 59.257 59.018 0.121 0.000 1.702 24 C CB -0.373 27.453 27.740 0.142 0.000 1.934 24 C HN 0.722 nan 8.230 nan 0.000 0.594 25 S N -0.390 115.354 115.700 0.072 0.000 2.929 25 S HA -0.323 4.147 4.470 0.000 0.000 0.271 25 S C -0.065 174.569 174.600 0.058 0.000 1.295 25 S CA 1.456 59.678 58.200 0.036 0.000 1.277 25 S CB -2.465 60.748 63.200 0.022 0.000 1.557 25 S HN 1.007 nan 8.310 nan 0.000 0.666 26 E N 2.241 122.513 120.200 0.120 0.000 2.373 26 E HA 0.491 4.841 4.350 0.000 0.000 0.263 26 E C 0.527 177.212 176.600 0.142 0.000 1.073 26 E CA 0.139 56.625 56.400 0.143 0.000 0.894 26 E CB 0.915 30.726 29.700 0.185 0.000 1.008 26 E HN 0.647 nan 8.360 nan 0.000 0.420 27 S N 3.241 118.998 115.700 0.095 0.000 2.617 27 S HA 0.320 4.790 4.470 0.000 0.000 0.269 27 S C 0.145 174.773 174.600 0.046 0.000 1.292 27 S CA -0.731 57.487 58.200 0.030 0.000 1.010 27 S CB 0.550 63.756 63.200 0.010 0.000 0.944 27 S HN 0.460 nan 8.310 nan 0.000 0.536 28 I N 2.488 123.001 120.570 -0.094 0.000 2.307 28 I HA 0.338 4.508 4.170 0.000 0.000 0.289 28 I C -2.402 173.684 176.117 -0.051 0.000 1.021 28 I CA -2.586 58.631 61.300 -0.138 0.000 1.224 28 I CB 1.381 39.182 38.000 -0.332 0.000 1.376 28 I HN 0.447 nan 8.210 nan 0.000 0.470 29 P HA 0.001 nan 4.420 nan 0.000 0.268 29 P C -0.416 176.875 177.300 -0.015 0.000 1.205 29 P CA -0.376 62.734 63.100 0.018 0.000 0.771 29 P CB 0.507 32.237 31.700 0.051 0.000 0.858 30 K N 2.865 123.250 120.400 -0.025 0.000 2.527 30 K HA -0.120 4.200 4.320 0.000 0.000 0.278 30 K C 0.299 176.891 176.600 -0.013 0.000 0.981 30 K CA 0.716 56.982 56.287 -0.035 0.000 1.009 30 K CB -0.187 32.295 32.500 -0.030 0.000 0.895 30 K HN 0.504 nan 8.250 nan 0.000 0.493 31 D N 0.129 120.528 120.400 -0.002 0.000 2.495 31 D HA -0.200 4.440 4.640 0.000 0.000 0.175 31 D C -0.154 176.217 176.300 0.120 0.000 1.040 31 D CA 1.704 55.724 54.000 0.034 0.000 1.049 31 D CB -1.398 39.382 40.800 -0.034 0.000 1.105 31 D HN 0.679 nan 8.370 nan 0.000 0.457 32 S N 0.285 116.035 115.700 0.083 0.000 2.593 32 S HA 0.340 4.810 4.470 0.000 0.000 0.269 32 S C 0.181 174.861 174.600 0.132 0.000 1.334 32 S CA -0.836 57.435 58.200 0.118 0.000 1.015 32 S CB 1.856 65.113 63.200 0.095 0.000 0.912 32 S HN 0.259 nan 8.310 nan 0.000 0.541 33 L N 2.865 124.163 121.223 0.125 0.000 2.369 33 L HA 0.432 4.772 4.340 0.000 0.000 0.279 33 L C 0.377 177.300 176.870 0.088 0.000 1.108 33 L CA 0.303 55.148 54.840 0.009 0.000 0.852 33 L CB -0.218 41.806 42.059 -0.058 0.000 1.169 33 L HN 0.965 nan 8.230 nan 0.000 0.452 40 Q N 1.850 121.534 119.800 -0.193 0.000 2.337 40 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 40 Q C 0.180 176.042 176.000 -0.229 0.000 1.002 40 Q CA 1.244 56.929 55.803 -0.198 0.000 0.888 40 Q CB 1.234 29.877 28.738 -0.160 0.000 1.222 40 Q HN 1.527 nan 8.270 nan 0.000 0.400 41 S N 5.505 121.000 115.700 -0.341 0.000 2.545 41 S HA 0.560 5.030 4.470 0.000 0.000 0.275 41 S C -2.123 172.305 174.600 -0.287 0.000 1.299 41 S CA -1.329 56.646 58.200 -0.374 0.000 1.048 41 S CB 0.400 63.127 63.200 -0.788 0.000 0.938 41 S HN 0.716 nan 8.310 nan 0.000 0.496 45 D N 0.675 121.148 120.400 0.122 0.000 2.422 45 D HA 0.565 5.205 4.640 0.000 0.000 0.227 45 D C 0.018 176.353 176.300 0.059 0.000 1.190 45 D CA 1.088 55.089 54.000 0.000 0.000 0.905 45 D CB 0.518 41.347 40.800 0.048 0.000 1.034 45 D HN 1.135 nan 8.370 nan 0.000 0.507 46 G N 2.233 110.918 108.800 -0.192 0.000 2.358 46 G HA2 0.192 4.152 3.960 0.000 0.000 0.301 46 G HA3 0.192 4.152 3.960 0.000 0.000 0.301 46 G C -1.128 173.657 174.900 -0.191 0.000 1.539 46 G CA -1.035 44.043 45.100 -0.036 0.000 0.893 46 G HN 0.145 nan 8.290 nan 0.000 0.636 47 K N -0.564 119.802 120.400 -0.056 0.000 2.219 47 K HA 0.694 5.014 4.320 0.000 0.000 0.258 47 K C -0.250 176.336 176.600 -0.022 0.000 1.008 47 K CA -0.579 55.655 56.287 -0.088 0.000 0.928 47 K CB 1.820 34.278 32.500 -0.070 0.000 0.983 47 K HN 0.863 nan 8.250 nan 0.000 0.484 48 V N 2.658 122.535 119.914 -0.062 0.000 2.888 48 V HA 0.391 4.511 4.120 0.000 0.000 0.309 48 V C -2.608 173.437 176.094 -0.081 0.000 1.114 48 V CA -2.150 60.154 62.300 0.007 0.000 0.940 48 V CB 2.525 34.381 31.823 0.055 0.000 1.021 48 V HN 0.577 nan 8.190 nan 0.000 0.426 49 P HA 0.365 nan 4.420 nan 0.000 0.284 49 P C -1.085 176.034 177.300 -0.301 0.000 1.253 49 P CA -0.047 62.781 63.100 -0.454 0.000 0.800 49 P CB 0.332 31.393 31.700 -1.065 0.000 0.961 50 H N 1.898 120.733 119.070 -0.392 0.000 2.685 50 H HA 0.152 4.708 4.556 0.000 0.000 0.286 50 H C -0.412 174.769 175.328 -0.244 0.000 1.102 50 H CA -0.467 55.433 56.048 -0.247 0.000 1.254 50 H CB 0.424 30.149 29.762 -0.061 0.000 1.397 50 H HN 0.450 nan 8.280 nan 0.000 0.473 51 W N 3.238 124.511 121.300 -0.045 0.000 2.261 51 W HA 0.232 4.892 4.660 0.000 0.000 0.323 51 W C -0.458 175.908 176.519 -0.256 0.000 1.243 51 W CA -0.388 56.931 57.345 -0.044 0.000 1.210 51 W CB 0.625 30.039 29.460 -0.077 0.000 1.149 51 W HN 0.504 nan 8.180 nan 0.000 0.562 52 Y N 0.018 120.527 120.300 0.347 0.000 2.536 52 Y HA 0.266 4.816 4.550 0.000 0.000 0.347 52 Y C 0.254 176.244 175.900 0.149 0.000 1.000 52 Y CA -1.463 56.769 58.100 0.219 0.000 1.051 52 Y CB 1.154 39.782 38.460 0.281 0.000 1.259 52 Y HN 0.324 nan 8.280 nan 0.000 0.468 53 H N 0.939 120.200 119.070 0.318 0.000 2.983 53 H HA -0.089 4.468 4.556 0.000 0.000 0.361 53 H C 0.653 176.176 175.328 0.326 0.000 1.145 53 H CA 0.768 56.978 56.048 0.269 0.000 1.404 53 H CB 0.534 30.430 29.762 0.223 0.000 1.356 53 H HN 0.762 nan 8.280 nan 0.000 0.612 54 F N 1.397 121.532 119.950 0.308 0.000 2.069 54 F HA -0.294 4.233 4.527 0.000 0.000 0.298 54 F C 2.452 178.483 175.800 0.386 0.000 1.113 54 F CA 1.893 60.055 58.000 0.270 0.000 1.214 54 F CB -0.453 38.683 39.000 0.227 0.000 0.978 54 F HN 0.615 nan 8.300 nan 0.000 0.474 55 S N -0.513 115.496 115.700 0.514 0.000 2.368 55 S HA -0.258 4.212 4.470 0.000 0.000 0.225 55 S C 2.180 176.937 174.600 0.262 0.000 1.030 55 S CA 1.349 59.776 58.200 0.379 0.000 0.999 55 S CB -1.677 61.710 63.200 0.312 0.000 0.844 55 S HN 0.529 nan 8.310 nan 0.000 0.459 56 C N 0.943 120.417 119.300 0.291 0.000 2.425 56 C HA 0.073 4.533 4.460 0.000 0.000 0.277 56 C C 2.332 177.406 174.990 0.141 0.000 1.280 56 C CA 0.636 59.818 59.018 0.273 0.000 1.744 56 C CB -1.819 26.177 27.740 0.427 0.000 1.989 56 C HN 0.673 nan 8.230 nan 0.000 0.491 57 F N 0.354 120.232 119.950 -0.120 0.000 2.126 57 F HA -0.170 4.357 4.527 0.000 0.000 0.299 57 F C 1.990 177.442 175.800 -0.581 0.000 1.096 57 F CA 1.751 59.398 58.000 -0.587 0.000 1.255 57 F CB -0.405 38.139 39.000 -0.760 0.000 0.997 57 F HN 0.318 nan 8.300 nan 0.000 0.479 58 W N 0.873 122.123 121.300 -0.082 0.000 2.436 58 W HA -0.004 4.656 4.660 0.000 0.000 0.284 58 W C 2.309 178.756 176.519 -0.120 0.000 1.225 58 W CA 0.727 58.002 57.345 -0.115 0.000 1.271 58 W CB -0.386 29.003 29.460 -0.117 0.000 1.114 58 W HN -0.157 nan 8.180 nan 0.000 0.559 59 K N 0.322 120.767 120.400 0.076 0.000 2.152 59 K HA -0.168 4.152 4.320 0.000 0.000 0.206 59 K C 1.728 178.282 176.600 -0.077 0.000 1.048 59 K CA 1.796 58.099 56.287 0.026 0.000 0.933 59 K CB -0.561 31.969 32.500 0.051 0.000 0.721 59 K HN 0.231 nan 8.250 nan 0.000 0.447 60 V N -2.069 117.717 119.914 -0.213 0.000 3.573 60 V HA 0.245 4.365 4.120 0.000 0.000 0.270 60 V C 0.482 176.285 176.094 -0.486 0.000 1.221 60 V CA 0.262 62.372 62.300 -0.317 0.000 1.163 60 V CB -0.812 30.790 31.823 -0.368 0.000 0.847 60 V HN 0.324 nan 8.190 nan 0.000 0.468 61 G N 0.855 109.390 108.800 -0.442 0.000 3.110 61 G HA2 -0.114 3.846 3.960 0.000 0.000 0.506 61 G HA3 -0.114 3.846 3.960 0.000 0.000 0.506 61 G C -0.558 173.961 174.900 -0.636 0.000 1.077 61 G CA -0.062 44.811 45.100 -0.379 0.000 0.960 61 G HN 0.851 nan 8.290 nan 0.000 0.434 62 H N 0.432 119.416 119.070 -0.144 0.000 2.821 62 H HA 0.642 5.198 4.556 0.000 0.000 0.373 62 H C -0.581 174.759 175.328 0.021 0.000 1.165 62 H CA -0.592 55.380 56.048 -0.127 0.000 1.154 62 H CB 2.405 31.960 29.762 -0.344 0.000 1.765 62 H HN 0.310 nan 8.280 nan 0.000 0.549 63 S N 2.765 118.542 115.700 0.128 0.000 2.426 63 S HA 0.333 4.803 4.470 0.000 0.000 0.236 63 S C 0.250 174.903 174.600 0.089 0.000 1.368 63 S CA -0.550 57.703 58.200 0.089 0.000 1.154 63 S CB -0.451 62.774 63.200 0.041 0.000 1.037 63 S HN 0.329 nan 8.310 nan 0.000 0.481 64 I N 2.788 123.415 120.570 0.095 0.000 2.328 64 I HA 0.380 4.550 4.170 0.000 0.000 0.287 64 I C 1.275 177.376 176.117 -0.026 0.000 1.012 64 I CA -0.457 60.875 61.300 0.054 0.000 1.195 64 I CB 1.178 39.199 38.000 0.035 0.000 1.350 64 I HN 0.395 nan 8.210 nan 0.000 0.464 65 R N 2.826 123.254 120.500 -0.120 0.000 2.140 65 R HA 0.099 4.439 4.340 0.000 0.000 0.213 65 R C 0.143 176.149 176.300 -0.490 0.000 1.059 65 R CA 0.743 56.639 56.100 -0.341 0.000 1.000 65 R CB 0.264 30.276 30.300 -0.479 0.000 0.910 65 R HN 0.563 nan 8.270 nan 0.000 0.455 66 H N -0.432 118.624 119.070 -0.023 0.000 2.348 66 H HA 0.213 4.769 4.556 0.000 0.000 0.232 66 H C -2.098 173.151 175.328 -0.133 0.000 1.419 66 H CA -2.396 53.608 56.048 -0.073 0.000 1.416 66 H CB 1.229 30.963 29.762 -0.047 0.000 1.510 66 H HN 0.004 nan 8.280 nan 0.000 0.507 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.205 178.190 177.300 -0.525 0.000 1.150 67 P CA 1.483 64.443 63.100 -0.234 0.000 0.843 67 P CB 0.360 31.911 31.700 -0.249 0.000 0.787 68 D N -0.561 119.363 120.400 -0.793 0.000 2.218 68 D HA -0.144 4.496 4.640 0.000 0.000 0.204 68 D C 1.654 177.819 176.300 -0.226 0.000 0.976 68 D CA 1.398 54.907 54.000 -0.817 0.000 0.853 68 D CB -1.209 39.283 40.800 -0.514 0.000 0.939 68 D HN 0.265 nan 8.370 nan 0.000 0.481 69 V N -2.605 117.242 119.914 -0.112 0.000 3.523 69 V HA 0.201 4.321 4.120 0.000 0.000 0.255 69 V C 1.630 177.745 176.094 0.036 0.000 1.226 69 V CA 0.354 62.645 62.300 -0.014 0.000 1.092 69 V CB -0.068 31.744 31.823 -0.017 0.000 0.817 69 V HN 0.014 nan 8.190 nan 0.000 0.458 70 E N 0.961 121.197 120.200 0.059 0.000 2.276 70 E HA 0.176 4.526 4.350 0.000 0.000 0.193 70 E C 0.205 176.923 176.600 0.197 0.000 0.983 70 E CA 0.521 57.007 56.400 0.142 0.000 0.861 70 E CB 0.810 30.634 29.700 0.205 0.000 0.817 70 E HN 0.544 nan 8.360 nan 0.000 0.485 71 V N 2.947 122.946 119.914 0.143 0.000 2.294 71 V HA 0.092 4.212 4.120 0.000 0.000 0.272 71 V C -0.390 175.803 176.094 0.165 0.000 1.027 71 V CA -0.865 61.543 62.300 0.180 0.000 0.823 71 V CB 0.843 32.760 31.823 0.156 0.000 1.030 71 V HN 0.017 nan 8.190 nan 0.000 0.457 72 D N 3.928 124.404 120.400 0.128 0.000 2.583 72 D HA 0.320 4.960 4.640 0.000 0.000 0.232 72 D C 1.288 177.666 176.300 0.130 0.000 1.128 72 D CA 2.292 56.359 54.000 0.111 0.000 0.859 72 D CB 0.773 41.617 40.800 0.074 0.000 1.169 72 D HN 0.952 nan 8.370 nan 0.000 0.481 73 G N 2.895 111.774 108.800 0.131 0.000 2.175 73 G HA2 -0.364 3.596 3.960 0.000 0.000 0.244 73 G HA3 -0.364 3.596 3.960 0.000 0.000 0.244 73 G C 0.839 175.803 174.900 0.106 0.000 0.982 73 G CA 0.281 45.445 45.100 0.105 0.000 0.641 73 G HN 0.546 nan 8.290 nan 0.000 0.527 74 F N 2.802 122.766 119.950 0.025 0.000 2.134 74 F HA -0.069 4.458 4.527 0.000 0.000 0.299 74 F C 2.711 178.523 175.800 0.020 0.000 1.097 74 F CA 2.714 60.723 58.000 0.015 0.000 1.264 74 F CB -0.145 38.871 39.000 0.027 0.000 1.001 74 F HN 0.399 nan 8.300 nan 0.000 0.479 75 S N -0.769 115.028 115.700 0.161 0.000 2.481 75 S HA -0.133 4.338 4.470 0.000 0.000 0.231 75 S C 1.430 176.033 174.600 0.004 0.000 0.996 75 S CA 1.079 59.331 58.200 0.087 0.000 0.942 75 S CB -0.485 62.811 63.200 0.160 0.000 0.768 75 S HN 0.461 nan 8.310 nan 0.000 0.520 76 E N 0.908 121.112 120.200 0.006 0.000 2.502 76 E HA 0.307 4.657 4.350 0.000 0.000 0.194 76 E C 0.115 176.737 176.600 0.036 0.000 1.062 76 E CA -0.033 56.386 56.400 0.031 0.000 0.867 76 E CB -0.134 29.599 29.700 0.056 0.000 0.888 76 E HN 0.586 nan 8.360 nan 0.000 0.510 77 L N 0.988 122.165 121.223 -0.078 0.000 2.439 77 L HA 0.326 4.666 4.340 0.000 0.000 0.261 77 L C 0.543 177.437 176.870 0.039 0.000 1.153 77 L CA -0.754 54.067 54.840 -0.032 0.000 0.808 77 L CB 0.736 42.624 42.059 -0.284 0.000 1.126 77 L HN -0.088 nan 8.230 nan 0.000 0.460 78 R N 0.391 120.995 120.500 0.174 0.000 2.640 78 R HA -0.147 4.193 4.340 0.000 0.000 0.270 78 R C 0.566 176.922 176.300 0.093 0.000 1.024 78 R CA 0.254 56.431 56.100 0.128 0.000 1.085 78 R CB 0.306 30.678 30.300 0.120 0.000 0.963 78 R HN 0.631 nan 8.270 nan 0.000 0.426 79 W N 3.547 124.826 121.300 -0.035 0.000 2.321 79 W HA -0.313 4.347 4.660 0.000 0.000 0.306 79 W C 1.669 178.164 176.519 -0.039 0.000 1.217 79 W CA 2.190 59.509 57.345 -0.043 0.000 1.257 79 W CB -0.160 29.290 29.460 -0.016 0.000 1.145 79 W HN 0.728 nan 8.180 nan 0.000 0.509 80 D N 0.142 120.714 120.400 0.288 0.000 2.133 80 D HA -0.259 4.381 4.640 0.000 0.000 0.192 80 D C 1.583 177.821 176.300 -0.104 0.000 1.001 80 D CA 2.259 56.342 54.000 0.139 0.000 0.844 80 D CB -0.425 40.462 40.800 0.146 0.000 0.944 80 D HN 0.166 nan 8.370 nan 0.000 0.447 81 D N -0.541 119.797 120.400 -0.103 0.000 2.213 81 D HA -0.049 4.591 4.640 0.000 0.000 0.205 81 D C 2.144 178.280 176.300 -0.274 0.000 0.961 81 D CA 0.296 54.196 54.000 -0.166 0.000 0.853 81 D CB -0.206 40.545 40.800 -0.083 0.000 0.967 81 D HN 0.463 nan 8.370 nan 0.000 0.496 82 Q N 0.281 119.830 119.800 -0.418 0.000 2.135 82 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 82 Q C 1.962 177.775 176.000 -0.313 0.000 0.981 82 Q CA 0.998 56.428 55.803 -0.622 0.000 0.856 82 Q CB 0.069 28.356 28.738 -0.752 0.000 0.902 82 Q HN 0.232 nan 8.270 nan 0.000 0.425 83 Q N 0.516 120.016 119.800 -0.500 0.000 2.137 83 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 83 Q C 1.764 177.646 176.000 -0.198 0.000 0.960 83 Q CA 0.927 56.471 55.803 -0.432 0.000 0.847 83 Q CB -0.176 28.129 28.738 -0.722 0.000 0.915 83 Q HN 0.271 nan 8.270 nan 0.000 0.448 84 K N 0.446 120.738 120.400 -0.180 0.000 2.152 84 K HA -0.102 4.218 4.320 0.000 0.000 0.206 84 K C 1.944 178.552 176.600 0.013 0.000 1.048 84 K CA 0.917 57.133 56.287 -0.119 0.000 0.933 84 K CB 0.214 32.580 32.500 -0.223 0.000 0.721 84 K HN -0.009 nan 8.250 nan 0.000 0.447 85 V N 1.199 121.168 119.914 0.091 0.000 2.283 85 V HA -0.206 3.914 4.120 0.000 0.000 0.243 85 V C 2.340 178.522 176.094 0.146 0.000 1.039 85 V CA 1.635 64.114 62.300 0.297 0.000 1.016 85 V CB -0.367 31.721 31.823 0.442 0.000 0.650 85 V HN 0.333 nan 8.190 nan 0.000 0.449 86 K N -0.262 120.218 120.400 0.133 0.000 2.032 86 K HA -0.222 4.098 4.320 0.000 0.000 0.209 86 K C 2.377 178.937 176.600 -0.067 0.000 1.048 86 K CA 1.404 57.703 56.287 0.021 0.000 0.927 86 K CB -0.115 32.400 32.500 0.026 0.000 0.712 86 K HN 0.170 nan 8.250 nan 0.000 0.441 87 K N 0.049 120.405 120.400 -0.074 0.000 2.097 87 K HA -0.073 4.247 4.320 0.000 0.000 0.206 87 K C 2.105 178.603 176.600 -0.171 0.000 1.049 87 K CA 1.411 57.639 56.287 -0.099 0.000 0.933 87 K CB -0.447 32.007 32.500 -0.076 0.000 0.717 87 K HN 0.181 nan 8.250 nan 0.000 0.442 88 T N 1.055 115.468 114.554 -0.235 0.000 2.777 88 T HA -0.075 4.275 4.350 0.000 0.000 0.266 88 T C 1.871 176.106 174.700 -0.775 0.000 1.040 88 T CA 1.330 63.134 62.100 -0.494 0.000 1.141 88 T CB -0.143 68.366 68.868 -0.599 0.000 0.868 88 T HN 0.302 nan 8.240 nan 0.000 0.444 89 A N 1.577 123.982 122.820 -0.692 0.000 1.933 89 A HA -0.134 4.186 4.320 0.000 0.000 0.218 89 A C 2.127 179.563 177.584 -0.246 0.000 1.175 89 A CA 1.615 53.347 52.037 -0.508 0.000 0.628 89 A CB -0.495 18.427 19.000 -0.131 0.000 0.814 89 A HN 0.568 nan 8.150 nan 0.000 0.444 90 E N -0.200 119.885 120.200 -0.192 0.000 2.208 90 E HA 0.165 4.515 4.350 0.000 0.000 0.193 90 E C 1.125 177.653 176.600 -0.121 0.000 0.988 90 E CA 0.308 56.634 56.400 -0.124 0.000 0.828 90 E CB -0.145 29.500 29.700 -0.092 0.000 0.763 90 E HN 0.652 nan 8.360 nan 0.000 0.478 91 A N 0.000 122.720 122.820 -0.167 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 91 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486