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_B 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 0.000 174.588 174.600 -0.020 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.205 63.200 0.007 0.000 0.593 6 D N 0.731 121.118 120.400 -0.021 0.000 2.433 6 D HA 0.393 5.033 4.640 -0.001 0.000 0.211 6 D C -0.234 176.035 176.300 -0.052 0.000 1.114 6 D CA 0.017 53.995 54.000 -0.036 0.000 0.837 6 D CB 0.270 41.055 40.800 -0.025 0.000 0.984 6 D HN 0.375 nan 8.370 nan 0.000 0.505 7 K N 0.368 120.742 120.400 -0.043 0.000 2.258 7 K HA 0.197 4.516 4.320 -0.001 0.000 0.264 7 K C 1.169 177.689 176.600 -0.134 0.000 1.007 7 K CA -0.263 55.995 56.287 -0.050 0.000 0.941 7 K CB 1.448 33.950 32.500 0.004 0.000 0.966 7 K HN -0.004 nan 8.250 nan 0.000 0.480 8 L N 1.484 122.568 121.223 -0.232 0.000 2.313 8 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 8 L C 0.036 176.484 176.870 -0.704 0.000 1.119 8 L CA 0.869 55.384 54.840 -0.541 0.000 0.809 8 L CB -0.022 41.524 42.059 -0.855 0.000 0.933 8 L HN 0.549 nan 8.230 nan 0.000 0.449 9 Y N -1.323 118.929 120.300 -0.081 0.000 2.570 9 Y HA 0.607 5.157 4.550 -0.002 0.000 0.345 9 Y C 0.002 175.835 175.900 -0.111 0.000 1.014 9 Y CA -1.060 56.970 58.100 -0.116 0.000 1.063 9 Y CB 1.444 39.831 38.460 -0.122 0.000 1.272 9 Y HN -0.203 nan 8.280 nan 0.000 0.477 10 R N 1.037 121.550 120.500 0.021 0.000 2.673 10 R HA 0.791 5.130 4.340 -0.001 0.000 0.281 10 R C -2.274 174.069 176.300 0.071 0.000 0.991 10 R CA -0.847 55.268 56.100 0.026 0.000 0.896 10 R CB 2.474 32.761 30.300 -0.021 0.000 1.201 10 R HN 0.634 nan 8.270 nan 0.000 0.457 11 V N 3.955 123.932 119.914 0.104 0.000 2.656 11 V HA 0.639 4.758 4.120 -0.001 0.000 0.307 11 V C -1.328 174.786 176.094 0.033 0.000 1.051 11 V CA -0.097 62.257 62.300 0.090 0.000 0.893 11 V CB 1.845 33.690 31.823 0.038 0.000 0.999 11 V HN 1.007 nan 8.190 nan 0.000 0.426 12 E N 4.573 124.739 120.200 -0.056 0.000 2.422 12 E HA 0.344 4.693 4.350 -0.001 0.000 0.280 12 E C -2.075 174.297 176.600 -0.379 0.000 1.091 12 E CA -0.899 55.366 56.400 -0.225 0.000 0.849 12 E CB 1.109 30.795 29.700 -0.023 0.000 1.353 12 E HN 0.473 nan 8.360 nan 0.000 0.449 13 Y N 0.775 121.052 120.300 -0.038 0.000 2.335 13 Y HA 0.469 5.019 4.550 -0.001 0.000 0.331 13 Y C 0.821 176.644 175.900 -0.129 0.000 1.094 13 Y CA 0.003 58.062 58.100 -0.068 0.000 1.253 13 Y CB 1.240 39.672 38.460 -0.047 0.000 1.203 13 Y HN 0.622 nan 8.280 nan 0.000 0.508 14 A N 4.013 126.803 122.820 -0.049 0.000 2.520 14 A HA 0.081 4.400 4.320 -0.001 0.000 0.245 14 A C 1.163 178.666 177.584 -0.135 0.000 1.072 14 A CA -0.356 51.549 52.037 -0.219 0.000 0.761 14 A CB 0.166 19.029 19.000 -0.228 0.000 1.004 14 A HN 0.993 nan 8.150 nan 0.000 0.499 15 K N 0.939 121.236 120.400 -0.171 0.000 2.288 15 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 15 K C 0.929 177.486 176.600 -0.072 0.000 1.048 15 K CA 1.304 57.541 56.287 -0.084 0.000 0.956 15 K CB -0.032 32.431 32.500 -0.062 0.000 0.746 15 K HN 0.868 nan 8.250 nan 0.000 0.461 16 S N -2.618 113.020 115.700 -0.105 0.000 2.794 16 S HA 0.468 4.937 4.470 -0.001 0.000 0.299 16 S C 0.549 175.099 174.600 -0.084 0.000 1.179 16 S CA -0.598 57.558 58.200 -0.073 0.000 0.838 16 S CB 1.575 64.741 63.200 -0.057 0.000 1.206 16 S HN 0.028 nan 8.310 nan 0.000 0.523 17 G N -0.599 108.170 108.800 -0.053 0.000 3.393 17 G HA2 0.226 4.185 3.960 -0.001 0.000 0.255 17 G HA3 0.226 4.185 3.960 -0.001 0.000 0.255 17 G C 0.899 175.777 174.900 -0.036 0.000 1.097 17 G CA -0.392 44.683 45.100 -0.040 0.000 0.780 17 G HN 0.620 nan 8.290 nan 0.000 0.540 18 R N 0.008 120.481 120.500 -0.045 0.000 2.173 18 R HA 0.292 4.631 4.340 -0.001 0.000 0.208 18 R C 1.472 177.757 176.300 -0.026 0.000 1.035 18 R CA 0.324 56.409 56.100 -0.025 0.000 1.004 18 R CB 0.183 30.474 30.300 -0.015 0.000 0.917 18 R HN 0.270 nan 8.270 nan 0.000 0.462 19 A N 1.575 124.358 122.820 -0.062 0.000 2.511 19 A HA 0.137 4.456 4.320 -0.001 0.000 0.242 19 A C 0.130 177.694 177.584 -0.034 0.000 1.069 19 A CA 0.050 52.063 52.037 -0.039 0.000 0.763 19 A CB 0.237 19.148 19.000 -0.148 0.000 1.001 19 A HN 0.314 nan 8.150 nan 0.000 0.498 20 S N 1.528 117.231 115.700 0.004 0.000 2.475 20 S HA 0.422 4.891 4.470 -0.001 0.000 0.298 20 S C -0.007 174.567 174.600 -0.044 0.000 1.119 20 S CA -0.716 57.475 58.200 -0.015 0.000 1.085 20 S CB 0.934 64.141 63.200 0.011 0.000 1.028 20 S HN 1.133 nan 8.310 nan 0.000 0.489 21 C N 4.258 123.505 119.300 -0.088 0.000 2.648 21 C HA 0.274 4.733 4.460 -0.001 0.000 0.419 21 C C 1.506 176.438 174.990 -0.096 0.000 1.352 21 C CA -0.264 58.686 59.018 -0.112 0.000 1.816 21 C CB -0.662 27.056 27.740 -0.037 0.000 2.598 21 C HN 0.950 nan 8.230 nan 0.000 0.598 22 K N 3.911 124.119 120.400 -0.319 0.000 2.487 22 K HA -0.019 4.300 4.320 -0.001 0.000 0.192 22 K C 1.602 178.184 176.600 -0.031 0.000 1.027 22 K CA 0.667 56.782 56.287 -0.286 0.000 1.054 22 K CB 0.001 32.176 32.500 -0.541 0.000 0.824 22 K HN 0.822 nan 8.250 nan 0.000 0.510 23 K N 0.465 120.957 120.400 0.152 0.000 2.157 23 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 23 K C 2.139 178.822 176.600 0.139 0.000 1.030 23 K CA 1.114 57.527 56.287 0.210 0.000 0.965 23 K CB -0.150 32.524 32.500 0.291 0.000 0.877 23 K HN 0.145 nan 8.250 nan 0.000 0.460 24 C N 0.549 119.956 119.300 0.178 0.000 2.634 24 C HA 0.377 4.836 4.460 -0.001 0.000 0.268 24 C C 1.588 176.650 174.990 0.120 0.000 1.322 24 C CA 0.270 59.378 59.018 0.149 0.000 1.737 24 C CB -0.236 27.615 27.740 0.186 0.000 1.976 24 C HN 0.787 nan 8.230 nan 0.000 0.547 25 S N -0.826 114.939 115.700 0.107 0.000 2.427 25 S HA -0.204 4.265 4.470 -0.001 0.000 0.253 25 S C -0.283 174.372 174.600 0.092 0.000 1.246 25 S CA 1.288 59.531 58.200 0.072 0.000 1.421 25 S CB -2.293 60.938 63.200 0.053 0.000 1.769 25 S HN 0.823 nan 8.310 nan 0.000 0.620 26 E N 2.797 123.093 120.200 0.161 0.000 2.374 26 E HA 0.511 4.860 4.350 -0.001 0.000 0.260 26 E C 0.756 177.460 176.600 0.172 0.000 1.101 26 E CA 0.394 56.900 56.400 0.178 0.000 0.907 26 E CB 1.040 30.867 29.700 0.211 0.000 1.014 26 E HN 0.752 nan 8.360 nan 0.000 0.427 27 S N 0.553 116.331 115.700 0.129 0.000 2.585 27 S HA 0.293 4.762 4.470 -0.001 0.000 0.273 27 S C 0.463 175.125 174.600 0.103 0.000 1.339 27 S CA -0.630 57.612 58.200 0.070 0.000 1.028 27 S CB 0.216 63.446 63.200 0.050 0.000 0.906 27 S HN 0.378 nan 8.310 nan 0.000 0.528 28 I N 2.831 123.378 120.570 -0.040 0.000 2.291 28 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 28 I C -2.352 173.762 176.117 -0.004 0.000 1.050 28 I CA -2.492 58.771 61.300 -0.061 0.000 1.245 28 I CB 0.816 38.685 38.000 -0.218 0.000 1.405 28 I HN 0.405 nan 8.210 nan 0.000 0.478 29 P HA -0.044 nan 4.420 nan 0.000 0.265 29 P C -0.270 177.034 177.300 0.006 0.000 1.193 29 P CA -0.250 62.875 63.100 0.042 0.000 0.765 29 P CB 0.467 32.209 31.700 0.071 0.000 0.823 30 K N 3.075 123.469 120.400 -0.011 0.000 2.550 30 K HA -0.133 4.187 4.320 -0.001 0.000 0.280 30 K C 0.243 176.842 176.600 -0.002 0.000 0.987 30 K CA 0.680 56.954 56.287 -0.022 0.000 1.048 30 K CB -0.161 32.327 32.500 -0.021 0.000 0.879 30 K HN 0.519 nan 8.250 nan 0.000 0.491 31 D N 0.253 120.657 120.400 0.007 0.000 2.880 31 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 31 D C -0.038 176.329 176.300 0.112 0.000 1.059 31 D CA 1.648 55.675 54.000 0.044 0.000 1.019 31 D CB -1.407 39.381 40.800 -0.021 0.000 1.112 31 D HN 0.658 nan 8.370 nan 0.000 0.424 32 S N -0.057 115.698 115.700 0.091 0.000 2.593 32 S HA 0.368 4.837 4.470 -0.001 0.000 0.269 32 S C 0.215 174.917 174.600 0.170 0.000 1.334 32 S CA -0.932 57.350 58.200 0.135 0.000 1.015 32 S CB 1.939 65.213 63.200 0.123 0.000 0.912 32 S HN 0.253 nan 8.310 nan 0.000 0.541 33 L N 2.715 124.046 121.223 0.179 0.000 2.418 33 L HA 0.407 4.746 4.340 -0.001 0.000 0.274 33 L C 0.403 177.353 176.870 0.133 0.000 1.135 33 L CA 0.311 55.198 54.840 0.080 0.000 0.870 33 L CB -0.178 41.889 42.059 0.013 0.000 1.154 33 L HN 0.951 nan 8.230 nan 0.000 0.462 40 Q N 1.678 121.373 119.800 -0.174 0.000 2.288 40 Q HA 0.377 4.716 4.340 -0.001 0.000 0.258 40 Q C 0.273 176.120 176.000 -0.255 0.000 0.957 40 Q CA 0.245 55.928 55.803 -0.200 0.000 0.919 40 Q CB 1.682 30.328 28.738 -0.153 0.000 1.185 40 Q HN 0.837 nan 8.270 nan 0.000 0.408 41 S N 4.778 120.225 115.700 -0.421 0.000 2.528 41 S HA 0.347 4.816 4.470 -0.001 0.000 0.277 41 S C -1.886 172.468 174.600 -0.410 0.000 1.297 41 S CA -1.007 56.865 58.200 -0.547 0.000 1.052 41 S CB 0.452 62.883 63.200 -1.282 0.000 0.917 41 S HN 0.378 nan 8.310 nan 0.000 0.492 45 D N 1.382 121.884 120.400 0.170 0.000 2.498 45 D HA 0.526 5.165 4.640 -0.001 0.000 0.229 45 D C 0.071 176.459 176.300 0.146 0.000 1.188 45 D CA 1.075 55.116 54.000 0.069 0.000 1.028 45 D CB 0.205 41.041 40.800 0.061 0.000 1.087 45 D HN 1.093 nan 8.370 nan 0.000 0.510 46 G N 1.595 110.423 108.800 0.047 0.000 2.667 46 G HA2 0.337 4.297 3.960 -0.001 0.000 0.294 46 G HA3 0.337 4.297 3.960 -0.001 0.000 0.294 46 G C -1.135 173.735 174.900 -0.049 0.000 1.467 46 G CA -0.957 44.234 45.100 0.153 0.000 0.852 46 G HN 0.171 nan 8.290 nan 0.000 0.521 47 K N 0.006 120.406 120.400 -0.001 0.000 2.130 47 K HA 0.650 4.969 4.320 -0.001 0.000 0.268 47 K C -0.418 176.144 176.600 -0.063 0.000 0.983 47 K CA -0.567 55.667 56.287 -0.088 0.000 0.893 47 K CB 2.257 34.700 32.500 -0.095 0.000 1.066 47 K HN 0.241 nan 8.250 nan 0.000 0.450 48 V N 4.850 124.665 119.914 -0.164 0.000 2.459 48 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 48 V C -2.353 173.505 176.094 -0.393 0.000 1.029 48 V CA -2.044 60.142 62.300 -0.190 0.000 0.874 48 V CB 1.510 33.215 31.823 -0.197 0.000 0.985 48 V HN 0.698 nan 8.190 nan 0.000 0.438 49 P HA 0.408 nan 4.420 nan 0.000 0.296 49 P C -1.065 175.803 177.300 -0.719 0.000 1.306 49 P CA -0.464 62.201 63.100 -0.724 0.000 0.818 49 P CB 0.541 31.585 31.700 -1.093 0.000 0.969 50 H N 2.298 121.137 119.070 -0.385 0.000 2.690 50 H HA 0.173 4.729 4.556 -0.001 0.000 0.289 50 H C -0.350 174.787 175.328 -0.319 0.000 1.089 50 H CA -0.230 55.654 56.048 -0.274 0.000 1.299 50 H CB 0.146 29.848 29.762 -0.100 0.000 1.405 50 H HN 0.454 nan 8.280 nan 0.000 0.463 51 W N 2.967 124.215 121.300 -0.087 0.000 2.303 51 W HA 0.373 5.032 4.660 -0.001 0.000 0.334 51 W C -0.392 175.959 176.519 -0.281 0.000 1.197 51 W CA -0.367 56.940 57.345 -0.063 0.000 1.262 51 W CB 0.857 30.285 29.460 -0.054 0.000 1.153 51 W HN 0.457 nan 8.180 nan 0.000 0.596 52 Y N -0.632 119.902 120.300 0.391 0.000 2.534 52 Y HA 0.233 4.782 4.550 -0.002 0.000 0.345 52 Y C -0.072 175.940 175.900 0.186 0.000 1.031 52 Y CA -1.514 56.729 58.100 0.239 0.000 1.022 52 Y CB 1.155 39.805 38.460 0.317 0.000 1.292 52 Y HN 0.327 nan 8.280 nan 0.000 0.459 53 H N 1.336 120.630 119.070 0.373 0.000 2.998 53 H HA -0.064 4.491 4.556 -0.002 0.000 0.353 53 H C 0.700 176.248 175.328 0.367 0.000 1.099 53 H CA 0.643 56.879 56.048 0.313 0.000 1.393 53 H CB 0.561 30.474 29.762 0.252 0.000 1.343 53 H HN 0.740 nan 8.280 nan 0.000 0.609 54 F N 1.826 121.990 119.950 0.357 0.000 2.063 54 F HA -0.324 4.202 4.527 -0.001 0.000 0.298 54 F C 2.406 178.484 175.800 0.464 0.000 1.109 54 F CA 2.058 60.255 58.000 0.329 0.000 1.212 54 F CB -0.607 38.561 39.000 0.280 0.000 0.973 54 F HN 0.605 nan 8.300 nan 0.000 0.480 55 S N -0.720 115.197 115.700 0.362 0.000 2.383 55 S HA -0.216 4.254 4.470 -0.001 0.000 0.227 55 S C 2.191 176.944 174.600 0.256 0.000 1.026 55 S CA 1.201 59.561 58.200 0.266 0.000 0.981 55 S CB -1.636 61.721 63.200 0.262 0.000 0.818 55 S HN 0.509 nan 8.310 nan 0.000 0.472 56 C N 1.036 120.500 119.300 0.274 0.000 2.422 56 C HA 0.107 4.566 4.460 -0.001 0.000 0.279 56 C C 2.275 177.308 174.990 0.072 0.000 1.305 56 C CA 0.477 59.635 59.018 0.234 0.000 1.757 56 C CB -1.936 26.033 27.740 0.382 0.000 1.962 56 C HN 0.677 nan 8.230 nan 0.000 0.499 57 F N 0.679 120.510 119.950 -0.199 0.000 2.161 57 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 57 F C 1.812 177.210 175.800 -0.670 0.000 1.089 57 F CA 1.742 59.347 58.000 -0.658 0.000 1.282 57 F CB -0.324 38.193 39.000 -0.806 0.000 1.010 57 F HN 0.343 nan 8.300 nan 0.000 0.485 58 W N 0.498 121.710 121.300 -0.147 0.000 2.770 58 W HA 0.121 4.780 4.660 -0.002 0.000 0.256 58 W C 1.875 178.258 176.519 -0.226 0.000 1.291 58 W CA 0.249 57.476 57.345 -0.196 0.000 1.396 58 W CB -0.398 28.981 29.460 -0.135 0.000 1.114 58 W HN -0.164 nan 8.180 nan 0.000 0.637 59 K N 0.470 120.852 120.400 -0.030 0.000 2.444 59 K HA 0.016 4.335 4.320 -0.001 0.000 0.193 59 K C 1.361 177.875 176.600 -0.142 0.000 1.024 59 K CA 0.745 57.006 56.287 -0.042 0.000 1.077 59 K CB 0.173 32.680 32.500 0.012 0.000 0.833 59 K HN 0.180 nan 8.250 nan 0.000 0.517 60 V N -4.397 115.330 119.914 -0.312 0.000 3.578 60 V HA 0.419 4.538 4.120 -0.001 0.000 0.290 60 V C 0.966 176.785 176.094 -0.458 0.000 1.376 60 V CA 0.285 62.356 62.300 -0.381 0.000 1.083 60 V CB 0.263 31.780 31.823 -0.510 0.000 0.911 60 V HN 0.293 nan 8.190 nan 0.000 0.433 61 G N 0.052 108.613 108.800 -0.398 0.000 2.179 61 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 61 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 61 G C -0.010 174.693 174.900 -0.327 0.000 0.990 61 G CA 0.125 45.045 45.100 -0.299 0.000 0.646 61 G HN 0.661 nan 8.290 nan 0.000 0.517 62 H N 0.762 119.538 119.070 -0.490 0.000 2.848 62 H HA 0.612 5.167 4.556 -0.001 0.000 0.341 62 H C 0.139 175.236 175.328 -0.384 0.000 1.060 62 H CA 1.079 56.770 56.048 -0.595 0.000 1.444 62 H CB 1.502 30.366 29.762 -1.497 0.000 1.446 62 H HN 0.208 nan 8.280 nan 0.000 0.583 63 S N 2.424 118.094 115.700 -0.050 0.000 2.540 63 S HA 0.634 5.103 4.470 -0.001 0.000 0.275 63 S C -0.692 173.906 174.600 -0.003 0.000 1.123 63 S CA -0.683 57.542 58.200 0.041 0.000 0.907 63 S CB 0.963 64.191 63.200 0.047 0.000 1.081 63 S HN 0.487 nan 8.310 nan 0.000 0.476 64 I N 4.453 125.073 120.570 0.083 0.000 2.548 64 I HA 0.429 4.598 4.170 -0.001 0.000 0.287 64 I C 0.627 176.725 176.117 -0.033 0.000 1.103 64 I CA -0.748 60.546 61.300 -0.009 0.000 1.049 64 I CB 1.928 39.889 38.000 -0.065 0.000 1.232 64 I HN 0.572 nan 8.210 nan 0.000 0.429 65 R N 3.271 123.688 120.500 -0.139 0.000 2.064 65 R HA 0.172 4.511 4.340 -0.001 0.000 0.221 65 R C 0.265 176.231 176.300 -0.557 0.000 1.136 65 R CA 1.103 56.974 56.100 -0.382 0.000 0.980 65 R CB -0.237 29.750 30.300 -0.522 0.000 0.876 65 R HN 0.516 nan 8.270 nan 0.000 0.437 66 H N 0.806 119.851 119.070 -0.042 0.000 2.736 66 H HA 0.291 4.846 4.556 -0.002 0.000 0.271 66 H C -1.925 173.298 175.328 -0.176 0.000 1.184 66 H CA -2.254 53.734 56.048 -0.100 0.000 1.378 66 H CB 1.644 31.363 29.762 -0.071 0.000 1.428 66 H HN -0.120 nan 8.280 nan 0.000 0.500 67 P HA -0.229 nan 4.420 nan 0.000 0.215 67 P C 1.041 177.947 177.300 -0.657 0.000 1.163 67 P CA 1.789 64.633 63.100 -0.427 0.000 0.894 67 P CB 0.340 31.670 31.700 -0.618 0.000 0.791 68 D N -0.533 119.341 120.400 -0.877 0.000 2.149 68 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 68 D C 1.698 177.913 176.300 -0.140 0.000 1.001 68 D CA 1.783 55.463 54.000 -0.533 0.000 0.849 68 D CB -1.223 39.438 40.800 -0.232 0.000 0.939 68 D HN 0.255 nan 8.370 nan 0.000 0.449 69 V N -2.407 117.459 119.914 -0.081 0.000 3.307 69 V HA 0.144 4.263 4.120 -0.001 0.000 0.253 69 V C 1.658 177.771 176.094 0.032 0.000 1.149 69 V CA 0.598 62.895 62.300 -0.004 0.000 1.112 69 V CB -0.084 31.734 31.823 -0.008 0.000 0.777 69 V HN 0.055 nan 8.190 nan 0.000 0.464 70 E N 0.796 121.021 120.200 0.042 0.000 2.250 70 E HA 0.189 4.538 4.350 -0.001 0.000 0.192 70 E C 0.179 176.874 176.600 0.158 0.000 0.986 70 E CA 0.477 56.949 56.400 0.120 0.000 0.849 70 E CB 0.800 30.597 29.700 0.161 0.000 0.797 70 E HN 0.527 nan 8.360 nan 0.000 0.482 71 V N 2.767 122.733 119.914 0.087 0.000 2.313 71 V HA 0.093 4.212 4.120 -0.001 0.000 0.278 71 V C -0.491 175.680 176.094 0.128 0.000 1.017 71 V CA -0.896 61.474 62.300 0.117 0.000 0.823 71 V CB 1.134 32.993 31.823 0.060 0.000 1.010 71 V HN 0.037 nan 8.190 nan 0.000 0.443 72 D N 3.974 124.436 120.400 0.104 0.000 2.458 72 D HA 0.401 5.040 4.640 -0.001 0.000 0.243 72 D C 1.228 177.595 176.300 0.111 0.000 1.146 72 D CA 1.957 56.013 54.000 0.094 0.000 0.877 72 D CB 0.996 41.829 40.800 0.055 0.000 1.176 72 D HN 0.903 nan 8.370 nan 0.000 0.461 73 G N 3.053 111.923 108.800 0.117 0.000 2.176 73 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.232 73 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.232 73 G C 0.840 175.796 174.900 0.094 0.000 0.986 73 G CA 0.269 45.424 45.100 0.092 0.000 0.643 73 G HN 0.558 nan 8.290 nan 0.000 0.522 74 F N 3.028 122.985 119.950 0.012 0.000 2.095 74 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 74 F C 2.651 178.460 175.800 0.016 0.000 1.104 74 F CA 2.703 60.705 58.000 0.003 0.000 1.232 74 F CB -0.184 38.824 39.000 0.013 0.000 0.987 74 F HN 0.379 nan 8.300 nan 0.000 0.475 75 S N -0.847 114.899 115.700 0.077 0.000 2.515 75 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 75 S C 1.284 175.864 174.600 -0.035 0.000 0.987 75 S CA 0.955 59.151 58.200 -0.006 0.000 0.936 75 S CB -0.401 62.895 63.200 0.160 0.000 0.766 75 S HN 0.477 nan 8.310 nan 0.000 0.528 76 E N 0.885 121.072 120.200 -0.022 0.000 2.479 76 E HA 0.349 4.698 4.350 -0.001 0.000 0.193 76 E C 0.081 176.694 176.600 0.021 0.000 1.049 76 E CA -0.122 56.288 56.400 0.017 0.000 0.870 76 E CB -0.081 29.647 29.700 0.046 0.000 0.944 76 E HN 0.561 nan 8.360 nan 0.000 0.492 77 L N 1.280 122.452 121.223 -0.086 0.000 2.453 77 L HA 0.251 4.590 4.340 -0.001 0.000 0.261 77 L C 0.766 177.664 176.870 0.046 0.000 1.179 77 L CA -0.540 54.279 54.840 -0.034 0.000 0.813 77 L CB 0.526 42.441 42.059 -0.241 0.000 1.110 77 L HN -0.039 nan 8.230 nan 0.000 0.466 78 R N 0.783 121.391 120.500 0.180 0.000 2.698 78 R HA -0.136 4.203 4.340 -0.001 0.000 0.266 78 R C 1.005 177.358 176.300 0.089 0.000 1.026 78 R CA 0.020 56.198 56.100 0.130 0.000 1.102 78 R CB 0.439 30.800 30.300 0.102 0.000 0.978 78 R HN 0.748 nan 8.270 nan 0.000 0.436 79 W N 3.457 124.729 121.300 -0.046 0.000 2.304 79 W HA -0.337 4.323 4.660 -0.001 0.000 0.315 79 W C 0.898 177.388 176.519 -0.048 0.000 1.233 79 W CA 1.803 59.115 57.345 -0.055 0.000 1.261 79 W CB -0.091 29.350 29.460 -0.032 0.000 1.150 79 W HN 0.652 nan 8.180 nan 0.000 0.494 80 D N 0.359 120.787 120.400 0.046 0.000 2.133 80 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 80 D C 1.538 177.750 176.300 -0.147 0.000 1.001 80 D CA 1.970 55.945 54.000 -0.042 0.000 0.844 80 D CB -0.619 40.192 40.800 0.018 0.000 0.944 80 D HN 0.200 nan 8.370 nan 0.000 0.447 81 D N 0.099 120.424 120.400 -0.126 0.000 2.234 81 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 81 D C 2.138 178.302 176.300 -0.226 0.000 0.962 81 D CA 0.344 54.245 54.000 -0.163 0.000 0.855 81 D CB -0.082 40.674 40.800 -0.072 0.000 0.951 81 D HN 0.396 nan 8.370 nan 0.000 0.500 82 Q N 0.256 119.840 119.800 -0.360 0.000 2.050 82 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 82 Q C 2.044 177.905 176.000 -0.232 0.000 0.980 82 Q CA 0.891 56.390 55.803 -0.506 0.000 0.840 82 Q CB -0.001 28.233 28.738 -0.841 0.000 0.898 82 Q HN 0.291 nan 8.270 nan 0.000 0.424 83 Q N 0.750 120.324 119.800 -0.376 0.000 2.123 83 Q HA -0.114 4.225 4.340 -0.001 0.000 0.199 83 Q C 1.852 177.788 176.000 -0.105 0.000 0.966 83 Q CA 1.023 56.677 55.803 -0.248 0.000 0.845 83 Q CB -0.178 28.381 28.738 -0.299 0.000 0.907 83 Q HN 0.288 nan 8.270 nan 0.000 0.439 84 K N 0.653 120.984 120.400 -0.116 0.000 2.002 84 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 84 K C 2.096 178.732 176.600 0.060 0.000 1.048 84 K CA 1.218 57.458 56.287 -0.078 0.000 0.930 84 K CB -0.007 32.365 32.500 -0.213 0.000 0.714 84 K HN -0.043 nan 8.250 nan 0.000 0.438 85 V N 1.802 121.795 119.914 0.132 0.000 2.287 85 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 85 V C 2.493 178.715 176.094 0.214 0.000 1.053 85 V CA 2.257 64.780 62.300 0.372 0.000 1.027 85 V CB -0.533 31.564 31.823 0.457 0.000 0.646 85 V HN 0.453 nan 8.190 nan 0.000 0.447 86 K N 0.230 120.722 120.400 0.154 0.000 2.057 86 K HA -0.278 4.041 4.320 -0.001 0.000 0.207 86 K C 2.237 178.821 176.600 -0.027 0.000 1.049 86 K CA 1.979 58.294 56.287 0.047 0.000 0.931 86 K CB -0.125 32.406 32.500 0.051 0.000 0.714 86 K HN 0.309 nan 8.250 nan 0.000 0.440 87 K N 0.326 120.705 120.400 -0.035 0.000 2.057 87 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 87 K C 1.750 178.259 176.600 -0.150 0.000 1.049 87 K CA 2.206 58.450 56.287 -0.072 0.000 0.931 87 K CB -0.486 31.982 32.500 -0.053 0.000 0.714 87 K HN 0.119 nan 8.250 nan 0.000 0.440 88 T N 0.266 114.698 114.554 -0.204 0.000 2.867 88 T HA -0.013 4.337 4.350 -0.001 0.000 0.268 88 T C 1.776 176.009 174.700 -0.779 0.000 1.057 88 T CA 1.078 62.868 62.100 -0.516 0.000 1.136 88 T CB -0.321 68.167 68.868 -0.633 0.000 0.874 88 T HN 0.370 nan 8.240 nan 0.000 0.466 89 A N 1.885 124.399 122.820 -0.510 0.000 1.872 89 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 89 A C 2.183 179.662 177.584 -0.174 0.000 1.187 89 A CA 1.325 53.195 52.037 -0.279 0.000 0.614 89 A CB -0.482 18.526 19.000 0.014 0.000 0.826 89 A HN 0.530 nan 8.150 nan 0.000 0.442 90 E N 0.307 120.417 120.200 -0.150 0.000 2.110 90 E HA 0.027 4.376 4.350 -0.001 0.000 0.193 90 E C 1.295 177.825 176.600 -0.117 0.000 0.988 90 E CA 0.479 56.812 56.400 -0.111 0.000 0.804 90 E CB -0.329 29.321 29.700 -0.083 0.000 0.745 90 E HN 0.643 nan 8.360 nan 0.000 0.458 91 A N 0.000 122.722 122.820 -0.163 0.000 2.254 91 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 91 A CA 0.000 51.947 52.037 -0.149 0.000 0.836 91 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486