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_F DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAGGV 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 0.002 0.000 1.107 5 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 D N 1.876 122.264 120.400 -0.020 0.000 2.368 6 D HA 0.275 4.915 4.640 0.000 0.000 0.218 6 D C 0.064 176.331 176.300 -0.055 0.000 1.112 6 D CA 0.143 54.120 54.000 -0.038 0.000 0.834 6 D CB 0.365 41.147 40.800 -0.031 0.000 0.953 6 D HN 0.382 nan 8.370 nan 0.000 0.505 7 K N 0.292 120.665 120.400 -0.045 0.000 2.319 7 K HA 0.051 4.371 4.320 0.000 0.000 0.265 7 K C 0.851 177.365 176.600 -0.143 0.000 1.000 7 K CA -0.407 55.847 56.287 -0.056 0.000 0.943 7 K CB 1.343 33.841 32.500 -0.002 0.000 0.950 7 K HN -0.012 nan 8.250 nan 0.000 0.485 8 L N 1.880 122.948 121.223 -0.258 0.000 2.418 8 L HA 0.067 4.407 4.340 0.000 0.000 0.218 8 L C -0.431 175.987 176.870 -0.755 0.000 1.125 8 L CA 1.224 55.732 54.840 -0.553 0.000 0.835 8 L CB -0.012 41.594 42.059 -0.755 0.000 0.953 8 L HN 0.469 nan 8.230 nan 0.000 0.454 9 Y N -1.160 119.094 120.300 -0.077 0.000 2.602 9 Y HA 0.710 5.261 4.550 0.000 0.000 0.342 9 Y C -0.104 175.730 175.900 -0.109 0.000 1.029 9 Y CA -1.212 56.816 58.100 -0.120 0.000 1.080 9 Y CB 1.093 39.469 38.460 -0.140 0.000 1.284 9 Y HN -0.184 nan 8.280 nan 0.000 0.485 10 R N 0.655 121.172 120.500 0.028 0.000 2.621 10 R HA 0.803 5.143 4.340 0.000 0.000 0.284 10 R C -2.466 173.886 176.300 0.087 0.000 0.998 10 R CA -0.785 55.338 56.100 0.039 0.000 0.895 10 R CB 1.956 32.244 30.300 -0.020 0.000 1.195 10 R HN 0.641 nan 8.270 nan 0.000 0.450 11 V N 4.315 124.294 119.914 0.109 0.000 2.789 11 V HA 0.821 4.941 4.120 0.000 0.000 0.311 11 V C -1.485 174.620 176.094 0.019 0.000 1.073 11 V CA 0.064 62.415 62.300 0.085 0.000 0.921 11 V CB 1.670 33.517 31.823 0.039 0.000 1.009 11 V HN 1.028 nan 8.190 nan 0.000 0.426 12 E N 4.446 124.597 120.200 -0.081 0.000 2.427 12 E HA 0.323 4.673 4.350 0.000 0.000 0.279 12 E C -2.116 174.257 176.600 -0.379 0.000 1.120 12 E CA -0.903 55.356 56.400 -0.234 0.000 0.869 12 E CB 0.993 30.668 29.700 -0.042 0.000 1.393 12 E HN 0.464 nan 8.360 nan 0.000 0.443 13 Y N 0.838 121.112 120.300 -0.043 0.000 2.336 13 Y HA 0.486 5.036 4.550 0.000 0.000 0.335 13 Y C 0.800 176.624 175.900 -0.126 0.000 1.046 13 Y CA 0.022 58.081 58.100 -0.067 0.000 1.198 13 Y CB 1.374 39.806 38.460 -0.048 0.000 1.182 13 Y HN 0.639 nan 8.280 nan 0.000 0.502 14 A N 4.259 127.052 122.820 -0.044 0.000 2.566 14 A HA -0.000 4.320 4.320 0.000 0.000 0.245 14 A C 1.210 178.714 177.584 -0.134 0.000 1.056 14 A CA -0.160 51.751 52.037 -0.209 0.000 0.757 14 A CB 0.097 18.974 19.000 -0.206 0.000 0.979 14 A HN 0.994 nan 8.150 nan 0.000 0.508 15 K N 1.132 121.425 120.400 -0.179 0.000 2.217 15 K HA -0.032 4.288 4.320 0.000 0.000 0.202 15 K C 0.916 177.469 176.600 -0.079 0.000 1.051 15 K CA 1.349 57.579 56.287 -0.094 0.000 0.952 15 K CB -0.073 32.382 32.500 -0.075 0.000 0.736 15 K HN 0.886 nan 8.250 nan 0.000 0.453 16 S N -2.430 113.204 115.700 -0.110 0.000 2.794 16 S HA 0.464 4.934 4.470 0.000 0.000 0.299 16 S C 0.514 175.063 174.600 -0.085 0.000 1.179 16 S CA -0.664 57.491 58.200 -0.075 0.000 0.838 16 S CB 1.596 64.761 63.200 -0.058 0.000 1.206 16 S HN 0.041 nan 8.310 nan 0.000 0.523 17 G N -0.513 108.256 108.800 -0.052 0.000 3.434 17 G HA2 0.231 4.191 3.960 0.000 0.000 0.258 17 G HA3 0.231 4.191 3.960 0.000 0.000 0.258 17 G C 0.796 175.676 174.900 -0.034 0.000 1.128 17 G CA -0.466 44.611 45.100 -0.038 0.000 0.792 17 G HN 0.628 nan 8.290 nan 0.000 0.539 18 R N 0.036 120.508 120.500 -0.046 0.000 2.223 18 R HA 0.270 4.610 4.340 0.000 0.000 0.198 18 R C 1.322 177.607 176.300 -0.025 0.000 0.984 18 R CA 0.272 56.357 56.100 -0.026 0.000 1.018 18 R CB 0.303 30.594 30.300 -0.015 0.000 0.945 18 R HN 0.259 nan 8.270 nan 0.000 0.479 19 A N 2.002 124.785 122.820 -0.063 0.000 2.477 19 A HA 0.172 4.492 4.320 0.000 0.000 0.246 19 A C 0.307 177.874 177.584 -0.027 0.000 1.078 19 A CA -0.134 51.886 52.037 -0.028 0.000 0.770 19 A CB 0.292 19.235 19.000 -0.095 0.000 1.011 19 A HN 0.294 nan 8.150 nan 0.000 0.494 20 S N 1.480 117.187 115.700 0.012 0.000 2.508 20 S HA 0.381 4.851 4.470 0.000 0.000 0.284 20 S C 0.043 174.620 174.600 -0.039 0.000 1.192 20 S CA -0.700 57.495 58.200 -0.008 0.000 1.070 20 S CB 0.877 64.085 63.200 0.014 0.000 1.004 20 S HN 1.069 nan 8.310 nan 0.000 0.493 21 C N 4.621 123.871 119.300 -0.083 0.000 2.648 21 C HA 0.276 4.736 4.460 0.000 0.000 0.415 21 C C 1.454 176.376 174.990 -0.113 0.000 1.366 21 C CA -0.356 58.594 59.018 -0.114 0.000 1.756 21 C CB -0.777 26.946 27.740 -0.029 0.000 2.549 21 C HN 0.933 nan 8.230 nan 0.000 0.597 22 K N 3.918 124.112 120.400 -0.343 0.000 2.525 22 K HA -0.019 4.301 4.320 0.000 0.000 0.192 22 K C 1.417 177.955 176.600 -0.103 0.000 1.029 22 K CA 0.659 56.753 56.287 -0.322 0.000 1.029 22 K CB -0.009 32.147 32.500 -0.574 0.000 0.814 22 K HN 0.810 nan 8.250 nan 0.000 0.503 23 K N 0.161 120.593 120.400 0.054 0.000 2.309 23 K HA -0.020 4.300 4.320 0.000 0.000 0.210 23 K C 1.868 178.540 176.600 0.120 0.000 1.114 23 K CA 1.004 57.397 56.287 0.177 0.000 0.912 23 K CB -0.632 32.072 32.500 0.341 0.000 1.198 23 K HN 0.066 nan 8.250 nan 0.000 0.471 24 C N 0.909 120.302 119.300 0.154 0.000 2.780 24 C HA 0.458 4.918 4.460 0.000 0.000 0.267 24 C C 1.487 176.541 174.990 0.106 0.000 1.266 24 C CA 0.426 59.523 59.018 0.132 0.000 1.709 24 C CB -0.420 27.420 27.740 0.168 0.000 1.975 24 C HN 0.802 nan 8.230 nan 0.000 0.582 25 S N -0.799 114.955 115.700 0.089 0.000 2.261 25 S HA -0.215 4.255 4.470 0.000 0.000 0.247 25 S C -0.259 174.392 174.600 0.085 0.000 1.195 25 S CA 1.349 59.586 58.200 0.062 0.000 1.464 25 S CB -2.200 61.027 63.200 0.046 0.000 1.835 25 S HN 0.800 nan 8.310 nan 0.000 0.598 26 E N 2.903 123.193 120.200 0.150 0.000 2.392 26 E HA 0.484 4.834 4.350 0.000 0.000 0.259 26 E C 0.755 177.462 176.600 0.179 0.000 1.108 26 E CA 0.529 57.034 56.400 0.176 0.000 0.916 26 E CB 1.161 30.987 29.700 0.210 0.000 0.989 26 E HN 0.767 nan 8.360 nan 0.000 0.432 27 S N 0.949 116.728 115.700 0.132 0.000 2.576 27 S HA 0.273 4.743 4.470 0.000 0.000 0.276 27 S C 0.433 175.110 174.600 0.128 0.000 1.339 27 S CA -0.602 57.644 58.200 0.077 0.000 1.039 27 S CB 0.267 63.499 63.200 0.054 0.000 0.902 27 S HN 0.378 nan 8.310 nan 0.000 0.516 28 I N 3.236 123.790 120.570 -0.027 0.000 2.291 28 I HA 0.308 4.478 4.170 0.000 0.000 0.290 28 I C -2.324 173.800 176.117 0.013 0.000 1.050 28 I CA -2.510 58.756 61.300 -0.056 0.000 1.245 28 I CB 1.015 38.854 38.000 -0.267 0.000 1.405 28 I HN 0.432 nan 8.210 nan 0.000 0.478 29 P HA 0.007 nan 4.420 nan 0.000 0.268 29 P C -0.372 176.937 177.300 0.016 0.000 1.205 29 P CA -0.414 62.718 63.100 0.053 0.000 0.771 29 P CB 0.512 32.258 31.700 0.077 0.000 0.858 30 K N 2.752 123.148 120.400 -0.006 0.000 2.550 30 K HA -0.134 4.186 4.320 0.000 0.000 0.280 30 K C 0.296 176.897 176.600 0.002 0.000 0.987 30 K CA 0.765 57.040 56.287 -0.020 0.000 1.048 30 K CB -0.204 32.284 32.500 -0.021 0.000 0.879 30 K HN 0.507 nan 8.250 nan 0.000 0.491 31 D N 0.226 120.632 120.400 0.011 0.000 2.705 31 D HA -0.196 4.444 4.640 0.000 0.000 0.187 31 D C -0.153 176.216 176.300 0.115 0.000 1.015 31 D CA 1.673 55.698 54.000 0.041 0.000 1.030 31 D CB -1.334 39.451 40.800 -0.025 0.000 1.100 31 D HN 0.670 nan 8.370 nan 0.000 0.439 32 S N 0.228 115.991 115.700 0.104 0.000 2.585 32 S HA 0.318 4.788 4.470 0.000 0.000 0.273 32 S C 0.216 174.937 174.600 0.201 0.000 1.339 32 S CA -0.848 57.445 58.200 0.156 0.000 1.028 32 S CB 1.791 65.076 63.200 0.143 0.000 0.906 32 S HN 0.249 nan 8.310 nan 0.000 0.528 33 L N 3.123 124.476 121.223 0.218 0.000 2.418 33 L HA 0.394 4.734 4.340 0.000 0.000 0.274 33 L C 0.453 177.419 176.870 0.160 0.000 1.135 33 L CA 0.585 55.490 54.840 0.109 0.000 0.870 33 L CB -0.267 41.818 42.059 0.042 0.000 1.154 33 L HN 0.987 nan 8.230 nan 0.000 0.462 40 Q N 2.337 122.049 119.800 -0.146 0.000 2.286 40 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 40 Q C 0.238 176.109 176.000 -0.216 0.000 1.028 40 Q CA 1.172 56.880 55.803 -0.160 0.000 0.901 40 Q CB 1.172 29.836 28.738 -0.123 0.000 1.183 40 Q HN 1.390 nan 8.270 nan 0.000 0.392 41 S N 5.961 121.456 115.700 -0.342 0.000 2.565 41 S HA 0.541 5.012 4.470 0.000 0.000 0.276 41 S C -2.145 172.198 174.600 -0.428 0.000 1.326 41 S CA -1.197 56.689 58.200 -0.523 0.000 1.045 41 S CB 0.380 62.841 63.200 -1.233 0.000 0.918 41 S HN 0.682 nan 8.310 nan 0.000 0.505 45 D N 1.436 121.951 120.400 0.190 0.000 2.398 45 D HA 0.517 5.158 4.640 0.000 0.000 0.250 45 D C 0.066 176.479 176.300 0.187 0.000 1.287 45 D CA 1.114 55.172 54.000 0.096 0.000 0.992 45 D CB 0.362 41.201 40.800 0.066 0.000 1.071 45 D HN 1.132 nan 8.370 nan 0.000 0.514 46 G N 2.277 111.154 108.800 0.129 0.000 2.473 46 G HA2 0.268 4.229 3.960 0.000 0.000 0.298 46 G HA3 0.268 4.229 3.960 0.000 0.000 0.298 46 G C -1.106 173.824 174.900 0.051 0.000 1.575 46 G CA -1.036 44.187 45.100 0.205 0.000 0.846 46 G HN 0.265 nan 8.290 nan 0.000 0.585 47 K N 0.068 120.486 120.400 0.030 0.000 2.144 47 K HA 0.639 4.959 4.320 0.000 0.000 0.270 47 K C -0.293 176.282 176.600 -0.042 0.000 1.005 47 K CA -0.641 55.610 56.287 -0.061 0.000 0.932 47 K CB 2.313 34.763 32.500 -0.085 0.000 1.021 47 K HN 0.225 nan 8.250 nan 0.000 0.462 48 V N 4.337 124.164 119.914 -0.146 0.000 2.435 48 V HA 0.316 4.436 4.120 0.000 0.000 0.290 48 V C -2.321 173.538 176.094 -0.391 0.000 1.030 48 V CA -2.035 60.153 62.300 -0.186 0.000 0.881 48 V CB 1.564 33.265 31.823 -0.203 0.000 0.983 48 V HN 0.695 nan 8.190 nan 0.000 0.445 49 P HA 0.366 nan 4.420 nan 0.000 0.292 49 P C -1.019 175.848 177.300 -0.722 0.000 1.287 49 P CA -0.450 62.212 63.100 -0.730 0.000 0.800 49 P CB 0.486 31.501 31.700 -1.142 0.000 0.945 50 H N 2.542 121.387 119.070 -0.375 0.000 2.820 50 H HA 0.136 4.692 4.556 0.000 0.000 0.278 50 H C -0.215 174.938 175.328 -0.292 0.000 1.142 50 H CA -0.255 55.633 56.048 -0.267 0.000 1.346 50 H CB -0.041 29.655 29.762 -0.111 0.000 1.438 50 H HN 0.449 nan 8.280 nan 0.000 0.473 51 W N 3.148 124.425 121.300 -0.038 0.000 2.218 51 W HA 0.266 4.926 4.660 0.000 0.000 0.326 51 W C -0.205 176.177 176.519 -0.229 0.000 1.276 51 W CA -0.262 57.062 57.345 -0.035 0.000 1.210 51 W CB 0.584 30.016 29.460 -0.047 0.000 1.143 51 W HN 0.465 nan 8.180 nan 0.000 0.563 52 Y N -0.168 120.348 120.300 0.359 0.000 2.545 52 Y HA 0.267 4.817 4.550 0.000 0.000 0.348 52 Y C 0.099 176.099 175.900 0.167 0.000 1.002 52 Y CA -1.581 56.650 58.100 0.218 0.000 1.039 52 Y CB 1.161 39.782 38.460 0.270 0.000 1.271 52 Y HN 0.309 nan 8.280 nan 0.000 0.467 53 H N 1.242 120.522 119.070 0.350 0.000 2.948 53 H HA -0.076 4.480 4.556 0.000 0.000 0.351 53 H C 0.687 176.214 175.328 0.332 0.000 1.079 53 H CA 0.600 56.822 56.048 0.290 0.000 1.407 53 H CB 0.528 30.429 29.762 0.231 0.000 1.373 53 H HN 0.754 nan 8.280 nan 0.000 0.605 54 F N 1.976 122.126 119.950 0.333 0.000 2.063 54 F HA -0.341 4.186 4.527 0.000 0.000 0.298 54 F C 2.494 178.536 175.800 0.405 0.000 1.109 54 F CA 2.119 60.296 58.000 0.294 0.000 1.212 54 F CB -0.633 38.519 39.000 0.253 0.000 0.973 54 F HN 0.591 nan 8.300 nan 0.000 0.480 55 S N -0.800 115.067 115.700 0.280 0.000 2.423 55 S HA -0.191 4.280 4.470 0.000 0.000 0.231 55 S C 2.091 176.806 174.600 0.191 0.000 1.014 55 S CA 1.227 59.547 58.200 0.200 0.000 0.965 55 S CB -1.559 61.799 63.200 0.262 0.000 0.785 55 S HN 0.511 nan 8.310 nan 0.000 0.495 56 C N 0.683 120.115 119.300 0.221 0.000 2.446 56 C HA 0.233 4.693 4.460 0.000 0.000 0.279 56 C C 2.185 177.197 174.990 0.036 0.000 1.366 56 C CA 0.174 59.313 59.018 0.202 0.000 1.763 56 C CB -1.975 25.978 27.740 0.356 0.000 1.929 56 C HN 0.720 nan 8.230 nan 0.000 0.509 57 F N 0.742 120.528 119.950 -0.274 0.000 2.161 57 F HA -0.182 4.346 4.527 0.000 0.000 0.300 57 F C 1.816 177.147 175.800 -0.782 0.000 1.089 57 F CA 1.708 59.235 58.000 -0.788 0.000 1.282 57 F CB -0.296 38.121 39.000 -0.972 0.000 1.010 57 F HN 0.342 nan 8.300 nan 0.000 0.485 58 W N 0.625 121.805 121.300 -0.200 0.000 2.800 58 W HA 0.093 4.753 4.660 0.000 0.000 0.249 58 W C 1.754 178.131 176.519 -0.237 0.000 1.294 58 W CA 0.238 57.451 57.345 -0.221 0.000 1.402 58 W CB -0.309 29.063 29.460 -0.147 0.000 1.126 58 W HN -0.147 nan 8.180 nan 0.000 0.652 59 K N 0.449 120.811 120.400 -0.064 0.000 2.404 59 K HA 0.044 4.364 4.320 0.000 0.000 0.194 59 K C 1.243 177.762 176.600 -0.135 0.000 1.023 59 K CA 0.559 56.816 56.287 -0.051 0.000 1.094 59 K CB 0.248 32.752 32.500 0.007 0.000 0.841 59 K HN 0.172 nan 8.250 nan 0.000 0.523 60 V N -4.301 115.437 119.914 -0.292 0.000 3.380 60 V HA 0.447 4.567 4.120 0.000 0.000 0.307 60 V C 0.799 176.633 176.094 -0.433 0.000 1.434 60 V CA 0.172 62.273 62.300 -0.331 0.000 1.075 60 V CB 0.270 31.881 31.823 -0.352 0.000 0.954 60 V HN 0.272 nan 8.190 nan 0.000 0.444 61 G N 0.332 108.897 108.800 -0.392 0.000 2.144 61 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 61 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 61 G C -0.046 174.634 174.900 -0.366 0.000 0.988 61 G CA 0.152 45.064 45.100 -0.314 0.000 0.659 61 G HN 0.701 nan 8.290 nan 0.000 0.522 62 H N 0.377 119.206 119.070 -0.402 0.000 2.615 62 H HA 0.677 5.233 4.556 0.000 0.000 0.363 62 H C -0.086 175.114 175.328 -0.214 0.000 1.148 62 H CA 0.692 56.492 56.048 -0.415 0.000 1.401 62 H CB 1.657 30.838 29.762 -0.969 0.000 1.461 62 H HN 0.152 nan 8.280 nan 0.000 0.588 63 S N 1.913 117.645 115.700 0.053 0.000 2.548 63 S HA 0.524 4.994 4.470 0.000 0.000 0.276 63 S C -0.623 174.017 174.600 0.067 0.000 1.129 63 S CA -0.686 57.579 58.200 0.108 0.000 0.931 63 S CB 1.016 64.257 63.200 0.068 0.000 1.068 63 S HN 0.407 nan 8.310 nan 0.000 0.480 64 I N 3.652 124.293 120.570 0.119 0.000 2.478 64 I HA 0.416 4.586 4.170 0.000 0.000 0.287 64 I C 0.888 176.992 176.117 -0.022 0.000 1.042 64 I CA -0.628 60.687 61.300 0.025 0.000 1.067 64 I CB 2.086 40.082 38.000 -0.006 0.000 1.233 64 I HN 0.602 nan 8.210 nan 0.000 0.431 65 R N 2.839 123.272 120.500 -0.111 0.000 2.066 65 R HA 0.103 4.443 4.340 0.000 0.000 0.224 65 R C 0.008 175.973 176.300 -0.558 0.000 1.122 65 R CA 0.861 56.746 56.100 -0.358 0.000 0.974 65 R CB 0.193 30.240 30.300 -0.422 0.000 0.871 65 R HN 0.535 nan 8.270 nan 0.000 0.435 66 H N -0.339 118.713 119.070 -0.029 0.000 2.854 66 H HA 0.203 4.759 4.556 0.000 0.000 0.275 66 H C -2.122 173.118 175.328 -0.146 0.000 1.198 66 H CA -2.175 53.823 56.048 -0.084 0.000 1.489 66 H CB 1.782 31.504 29.762 -0.066 0.000 1.519 66 H HN -0.035 nan 8.280 nan 0.000 0.503 67 P HA -0.182 nan 4.420 nan 0.000 0.215 67 P C 1.516 178.440 177.300 -0.627 0.000 1.153 67 P CA 1.324 64.228 63.100 -0.327 0.000 0.853 67 P CB 0.407 31.879 31.700 -0.380 0.000 0.788 68 D N -0.188 119.701 120.400 -0.852 0.000 2.182 68 D HA -0.136 4.504 4.640 0.000 0.000 0.201 68 D C 1.710 177.886 176.300 -0.207 0.000 0.986 68 D CA 1.804 55.385 54.000 -0.698 0.000 0.847 68 D CB -0.869 39.704 40.800 -0.378 0.000 0.942 68 D HN 0.250 nan 8.370 nan 0.000 0.467 69 V N -2.391 117.452 119.914 -0.119 0.000 3.565 69 V HA 0.184 4.304 4.120 0.000 0.000 0.260 69 V C 1.722 177.829 176.094 0.021 0.000 1.231 69 V CA 0.349 62.634 62.300 -0.024 0.000 1.100 69 V CB 0.008 31.820 31.823 -0.018 0.000 0.807 69 V HN -0.075 nan 8.190 nan 0.000 0.454 70 E N 0.604 120.825 120.200 0.035 0.000 2.340 70 E HA 0.225 4.575 4.350 0.000 0.000 0.194 70 E C 0.088 176.787 176.600 0.164 0.000 0.996 70 E CA 0.334 56.806 56.400 0.121 0.000 0.869 70 E CB 1.088 30.896 29.700 0.180 0.000 0.835 70 E HN 0.522 nan 8.360 nan 0.000 0.493 71 V N 2.674 122.647 119.914 0.099 0.000 2.313 71 V HA 0.096 4.216 4.120 0.000 0.000 0.278 71 V C -0.437 175.737 176.094 0.133 0.000 1.017 71 V CA -0.895 61.484 62.300 0.132 0.000 0.823 71 V CB 1.171 33.052 31.823 0.097 0.000 1.010 71 V HN 0.039 nan 8.190 nan 0.000 0.443 72 D N 3.930 124.393 120.400 0.106 0.000 2.455 72 D HA 0.397 5.037 4.640 0.000 0.000 0.241 72 D C 1.238 177.604 176.300 0.111 0.000 1.138 72 D CA 1.887 55.944 54.000 0.093 0.000 0.877 72 D CB 1.096 41.929 40.800 0.057 0.000 1.187 72 D HN 0.907 nan 8.370 nan 0.000 0.451 73 G N 2.980 111.847 108.800 0.112 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 0.829 175.781 174.900 0.086 0.000 0.982 73 G CA 0.326 45.477 45.100 0.085 0.000 0.641 73 G HN 0.549 nan 8.290 nan 0.000 0.527 74 F N 2.908 122.860 119.950 0.003 0.000 2.102 74 F HA -0.052 4.475 4.527 0.000 0.000 0.298 74 F C 2.657 178.452 175.800 -0.007 0.000 1.105 74 F CA 2.656 60.649 58.000 -0.011 0.000 1.239 74 F CB -0.202 38.799 39.000 0.002 0.000 0.991 74 F HN 0.390 nan 8.300 nan 0.000 0.474 75 S N -0.872 114.897 115.700 0.116 0.000 2.555 75 S HA -0.085 4.385 4.470 0.000 0.000 0.230 75 S C 1.296 175.885 174.600 -0.018 0.000 0.978 75 S CA 0.952 59.172 58.200 0.033 0.000 0.934 75 S CB -0.443 62.855 63.200 0.162 0.000 0.766 75 S HN 0.518 nan 8.310 nan 0.000 0.533 76 E N 0.766 120.954 120.200 -0.020 0.000 2.479 76 E HA 0.340 4.690 4.350 0.000 0.000 0.193 76 E C 0.087 176.689 176.600 0.004 0.000 1.049 76 E CA -0.153 56.254 56.400 0.011 0.000 0.870 76 E CB -0.013 29.709 29.700 0.037 0.000 0.944 76 E HN 0.543 nan 8.360 nan 0.000 0.492 77 L N 1.528 122.684 121.223 -0.113 0.000 2.452 77 L HA 0.194 4.534 4.340 0.000 0.000 0.267 77 L C 0.772 177.659 176.870 0.028 0.000 1.188 77 L CA -0.384 54.404 54.840 -0.086 0.000 0.821 77 L CB 0.492 42.361 42.059 -0.316 0.000 1.102 77 L HN 0.008 nan 8.230 nan 0.000 0.470 78 R N 0.976 121.587 120.500 0.184 0.000 2.698 78 R HA -0.139 4.201 4.340 0.000 0.000 0.266 78 R C 1.008 177.362 176.300 0.090 0.000 1.026 78 R CA 0.017 56.200 56.100 0.139 0.000 1.102 78 R CB 0.432 30.805 30.300 0.122 0.000 0.978 78 R HN 0.751 nan 8.270 nan 0.000 0.436 79 W N 3.795 125.067 121.300 -0.046 0.000 2.305 79 W HA -0.276 4.384 4.660 0.000 0.000 0.308 79 W C 1.169 177.655 176.519 -0.056 0.000 1.226 79 W CA 2.405 59.715 57.345 -0.057 0.000 1.253 79 W CB -0.106 29.335 29.460 -0.032 0.000 1.146 79 W HN 0.734 nan 8.180 nan 0.000 0.507 80 D N -0.612 119.846 120.400 0.096 0.000 2.224 80 D HA -0.192 4.448 4.640 0.000 0.000 0.205 80 D C 1.346 177.577 176.300 -0.115 0.000 0.965 80 D CA 1.243 55.241 54.000 -0.005 0.000 0.852 80 D CB -1.173 39.662 40.800 0.058 0.000 0.947 80 D HN 0.107 nan 8.370 nan 0.000 0.494 81 D N 0.707 121.040 120.400 -0.111 0.000 2.224 81 D HA -0.093 4.547 4.640 0.000 0.000 0.205 81 D C 2.138 178.270 176.300 -0.280 0.000 0.965 81 D CA 0.554 54.441 54.000 -0.188 0.000 0.852 81 D CB -0.042 40.693 40.800 -0.108 0.000 0.947 81 D HN 0.429 nan 8.370 nan 0.000 0.494 82 Q N 0.420 119.981 119.800 -0.398 0.000 2.084 82 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 82 Q C 2.135 177.971 176.000 -0.273 0.000 0.978 82 Q CA 1.043 56.491 55.803 -0.591 0.000 0.844 82 Q CB -0.096 28.138 28.738 -0.840 0.000 0.898 82 Q HN 0.402 nan 8.270 nan 0.000 0.426 83 Q N 0.428 120.021 119.800 -0.344 0.000 2.123 83 Q HA -0.110 4.230 4.340 0.000 0.000 0.199 83 Q C 2.009 177.953 176.000 -0.094 0.000 0.966 83 Q CA 0.867 56.539 55.803 -0.218 0.000 0.845 83 Q CB 0.027 28.629 28.738 -0.226 0.000 0.907 83 Q HN 0.177 nan 8.270 nan 0.000 0.439 84 K N 0.425 120.758 120.400 -0.113 0.000 2.025 84 K HA -0.124 4.196 4.320 0.000 0.000 0.207 84 K C 1.995 178.624 176.600 0.049 0.000 1.049 84 K CA 1.079 57.319 56.287 -0.078 0.000 0.933 84 K CB 0.023 32.394 32.500 -0.217 0.000 0.714 84 K HN 0.036 nan 8.250 nan 0.000 0.438 85 V N 1.841 121.810 119.914 0.092 0.000 2.287 85 V HA -0.277 3.843 4.120 0.000 0.000 0.248 85 V C 2.455 178.682 176.094 0.221 0.000 1.053 85 V CA 1.998 64.515 62.300 0.361 0.000 1.027 85 V CB -0.426 31.676 31.823 0.464 0.000 0.646 85 V HN 0.399 nan 8.190 nan 0.000 0.447 86 K N -0.435 120.064 120.400 0.165 0.000 2.025 86 K HA -0.178 4.143 4.320 0.000 0.000 0.207 86 K C 2.326 178.906 176.600 -0.033 0.000 1.049 86 K CA 1.136 57.456 56.287 0.054 0.000 0.933 86 K CB -0.033 32.503 32.500 0.060 0.000 0.714 86 K HN 0.223 nan 8.250 nan 0.000 0.438 87 K N 0.036 120.413 120.400 -0.037 0.000 2.057 87 K HA -0.055 4.265 4.320 0.000 0.000 0.206 87 K C 2.106 178.615 176.600 -0.152 0.000 1.050 87 K CA 1.504 57.747 56.287 -0.073 0.000 0.935 87 K CB -0.617 31.854 32.500 -0.048 0.000 0.715 87 K HN 0.176 nan 8.250 nan 0.000 0.439 88 T N 1.355 115.792 114.554 -0.194 0.000 2.867 88 T HA -0.074 4.276 4.350 0.000 0.000 0.268 88 T C 1.910 176.140 174.700 -0.783 0.000 1.057 88 T CA 1.317 63.129 62.100 -0.480 0.000 1.136 88 T CB -0.130 68.401 68.868 -0.562 0.000 0.874 88 T HN 0.305 nan 8.240 nan 0.000 0.466 89 A N 1.594 124.049 122.820 -0.607 0.000 1.929 89 A HA -0.052 4.268 4.320 0.000 0.000 0.216 89 A C 2.161 179.595 177.584 -0.251 0.000 1.176 89 A CA 1.212 52.971 52.037 -0.464 0.000 0.628 89 A CB -0.392 18.542 19.000 -0.109 0.000 0.816 89 A HN 0.527 nan 8.150 nan 0.000 0.444 90 E N -0.179 119.906 120.200 -0.192 0.000 2.204 90 E HA -0.042 4.308 4.350 0.000 0.000 0.194 90 E C 2.169 178.689 176.600 -0.134 0.000 0.989 90 E CA 0.758 57.078 56.400 -0.134 0.000 0.824 90 E CB -0.207 29.436 29.700 -0.094 0.000 0.756 90 E HN 0.625 nan 8.360 nan 0.000 0.477 91 A N 0.989 123.702 122.820 -0.178 0.000 1.929 91 A HA -0.016 4.304 4.320 0.000 0.000 0.216 91 A C 2.387 179.880 177.584 -0.152 0.000 1.176 91 A CA 1.302 53.245 52.037 -0.156 0.000 0.628 91 A CB -0.790 18.104 19.000 -0.176 0.000 0.816 91 A HN 0.339 nan 8.150 nan 0.000 0.444 92 G N -0.674 108.001 108.800 -0.209 0.000 2.509 92 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 92 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 92 G C 1.320 176.188 174.900 -0.053 0.000 1.124 92 G CA 1.080 46.111 45.100 -0.115 0.000 0.776 92 G HN 0.651 nan 8.290 nan 0.000 0.547 93 G N 0.203 108.960 108.800 -0.072 0.000 2.448 93 G HA2 0.105 4.065 3.960 0.000 0.000 0.218 93 G HA3 0.105 4.065 3.960 0.000 0.000 0.218 93 G C 0.957 175.831 174.900 -0.043 0.000 1.135 93 G CA 0.507 45.577 45.100 -0.051 0.000 0.784 93 G HN 0.313 nan 8.290 nan 0.000 0.543 94 V N 0.000 119.884 119.914 -0.049 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 94 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556