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 2kai_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRECEKN SHPWQVAIYH YXSSFQcGGV LVNPKWVLTA AHcKNDNYEV DATA SEQUENCE WLXGRHNLFE NENTAQFFGV TADFPHPGFS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 17 I N 5.499 126.066 120.570 -0.005 0.000 2.379 17 I HA 0.619 4.792 4.170 0.005 0.000 0.290 17 I C 1.008 177.122 176.117 -0.006 0.000 1.063 17 I CA 1.091 62.387 61.300 -0.007 0.000 1.351 17 I CB 0.592 38.589 38.000 -0.005 0.000 1.410 17 I HN 0.893 nan 8.210 nan 0.000 0.505 18 G N 3.817 112.611 108.800 -0.009 0.000 2.192 18 G HA2 -0.140 3.824 3.960 0.005 0.000 0.193 18 G HA3 -0.140 3.824 3.960 0.005 0.000 0.193 18 G C 0.247 175.144 174.900 -0.005 0.000 0.999 18 G CA -0.236 44.860 45.100 -0.006 0.000 0.659 18 G HN 1.098 nan 8.290 nan 0.000 0.503 19 G N -0.324 108.471 108.800 -0.009 0.000 2.702 19 G HA2 0.901 4.865 3.960 0.005 0.000 0.254 19 G HA3 0.901 4.865 3.960 0.005 0.000 0.254 19 G C -0.028 174.865 174.900 -0.012 0.000 1.380 19 G CA -0.043 45.053 45.100 -0.007 0.000 1.042 19 G HN 1.140 nan 8.290 nan 0.000 0.557 20 R N -1.439 119.055 120.500 -0.011 0.000 2.766 20 R HA 0.510 4.853 4.340 0.005 0.000 0.270 20 R C -0.970 175.322 176.300 -0.014 0.000 1.035 20 R CA -0.842 55.252 56.100 -0.010 0.000 0.911 20 R CB 1.199 31.502 30.300 0.004 0.000 1.243 20 R HN 0.472 nan 8.270 nan 0.000 0.460 21 E N 1.054 121.250 120.200 -0.005 0.000 2.376 21 E HA 0.102 4.456 4.350 0.005 0.000 0.266 21 E C -0.402 176.220 176.600 0.037 0.000 1.009 21 E CA -0.543 55.853 56.400 -0.007 0.000 0.902 21 E CB 0.553 30.276 29.700 0.039 0.000 0.972 21 E HN 0.493 nan 8.360 nan 0.000 0.439 22 C N 3.781 123.088 119.300 0.013 0.000 2.705 22 C HA 0.121 4.584 4.460 0.005 0.000 0.365 22 C C 0.466 175.614 174.990 0.263 0.000 1.353 22 C CA -0.569 58.515 59.018 0.110 0.000 2.339 22 C CB -0.235 27.558 27.740 0.087 0.000 2.576 22 C HN 0.697 nan 8.230 nan 0.000 0.716 23 E N 0.370 120.706 120.200 0.227 0.000 2.289 23 E HA 0.086 4.440 4.350 0.005 0.000 0.278 23 E C 0.451 177.169 176.600 0.196 0.000 1.032 23 E CA -0.312 56.197 56.400 0.181 0.000 0.854 23 E CB 0.706 30.459 29.700 0.090 0.000 1.046 23 E HN 0.424 nan 8.360 nan 0.000 0.409 24 K N 2.078 122.509 120.400 0.052 0.000 2.207 24 K HA -0.266 4.057 4.320 0.005 0.000 0.208 24 K C 1.117 177.583 176.600 -0.223 0.000 1.046 24 K CA 1.940 58.131 56.287 -0.160 0.000 0.929 24 K CB -0.199 32.086 32.500 -0.359 0.000 0.720 24 K HN 0.414 nan 8.250 nan 0.000 0.463 25 N N -0.597 118.005 118.700 -0.163 0.000 2.207 25 N HA -0.094 4.649 4.740 0.005 0.000 0.182 25 N C 1.088 176.444 175.510 -0.257 0.000 1.020 25 N CA 1.205 54.142 53.050 -0.189 0.000 0.858 25 N CB -0.195 38.239 38.487 -0.088 0.000 0.991 25 N HN 0.167 nan 8.380 nan 0.000 0.427 26 S N 0.183 115.799 115.700 -0.140 0.000 2.805 26 S HA -0.065 4.408 4.470 0.005 0.000 0.230 26 S C -0.129 174.358 174.600 -0.189 0.000 0.968 26 S CA 0.133 58.303 58.200 -0.051 0.000 0.976 26 S CB -1.107 62.160 63.200 0.111 0.000 0.787 26 S HN 0.673 nan 8.310 nan 0.000 0.533 27 H N -3.117 115.640 119.070 -0.522 0.000 3.186 27 H HA 0.418 4.977 4.556 0.005 0.000 0.219 27 H C -2.876 171.709 175.328 -1.239 0.000 1.393 27 H CA -1.289 53.994 56.048 -1.275 0.000 1.183 27 H CB -0.504 28.835 29.762 -0.705 0.000 2.346 27 H HN 0.144 nan 8.280 nan 0.000 0.535 28 P HA -0.079 nan 4.420 nan 0.000 0.237 28 P C 0.651 177.796 177.300 -0.258 0.000 1.178 28 P CA 0.694 63.484 63.100 -0.517 0.000 0.766 28 P CB -0.128 31.399 31.700 -0.289 0.000 0.876 29 W N -1.074 120.293 121.300 0.113 0.000 3.077 29 W HA 0.312 4.975 4.660 0.005 0.000 0.266 29 W C 0.356 176.955 176.519 0.134 0.000 1.300 29 W CA -0.471 56.939 57.345 0.108 0.000 1.586 29 W CB -1.038 28.472 29.460 0.082 0.000 1.103 29 W HN -0.019 nan 8.180 nan 0.000 0.652 30 Q N 2.528 122.530 119.800 0.336 0.000 2.293 30 Q HA 0.294 4.637 4.340 0.005 0.000 0.263 30 Q C -0.794 175.364 176.000 0.264 0.000 1.002 30 Q CA 0.256 56.270 55.803 0.352 0.000 0.910 30 Q CB 1.250 30.119 28.738 0.218 0.000 1.185 30 Q HN -0.060 nan 8.270 nan 0.000 0.401 31 V N 3.782 123.847 119.914 0.251 0.000 2.435 31 V HA 0.694 4.817 4.120 0.005 0.000 0.290 31 V C -0.316 175.936 176.094 0.264 0.000 1.030 31 V CA -0.671 61.779 62.300 0.250 0.000 0.881 31 V CB 1.423 33.371 31.823 0.208 0.000 0.983 31 V HN 0.909 nan 8.190 nan 0.000 0.445 32 A N 6.657 129.691 122.820 0.356 0.000 2.302 32 A HA 0.671 4.995 4.320 0.005 0.000 0.295 32 A C -0.292 177.543 177.584 0.417 0.000 1.235 32 A CA -0.209 52.083 52.037 0.425 0.000 0.876 32 A CB -0.164 19.192 19.000 0.594 0.000 1.133 32 A HN 0.788 nan 8.150 nan 0.000 0.533 33 I N 3.759 124.426 120.570 0.162 0.000 2.307 33 I HA 0.224 4.397 4.170 0.005 0.000 0.287 33 I C -0.639 175.554 176.117 0.128 0.000 1.054 33 I CA -0.132 61.276 61.300 0.179 0.000 1.218 33 I CB 0.268 38.300 38.000 0.055 0.000 1.398 33 I HN 0.663 nan 8.210 nan 0.000 0.475 34 Y N 3.957 124.421 120.300 0.273 0.000 2.392 34 Y HA 0.297 4.850 4.550 0.005 0.000 0.323 34 Y C 0.258 176.321 175.900 0.272 0.000 1.291 34 Y CA -0.307 57.956 58.100 0.271 0.000 1.345 34 Y CB 1.031 39.705 38.460 0.358 0.000 1.320 34 Y HN 0.451 nan 8.280 nan 0.000 0.518 35 H N 1.004 120.241 119.070 0.279 0.000 2.860 35 H HA 0.309 4.868 4.556 0.005 0.000 0.312 35 H C -1.353 174.117 175.328 0.237 0.000 0.995 35 H CA -0.856 55.268 56.048 0.126 0.000 1.311 35 H CB -0.159 29.644 29.762 0.068 0.000 1.478 35 H HN 0.636 nan 8.280 nan 0.000 0.508 39 S N 1.260 117.317 115.700 0.595 0.000 2.619 39 S HA 0.723 5.196 4.470 0.005 0.000 0.280 39 S C -0.875 173.936 174.600 0.352 0.000 1.150 39 S CA -0.509 57.981 58.200 0.484 0.000 0.978 39 S CB 0.821 64.234 63.200 0.356 0.000 1.041 39 S HN 0.384 nan 8.310 nan 0.000 0.485 40 F N 4.648 124.542 119.950 -0.093 0.000 2.456 40 F HA 0.389 4.920 4.527 0.006 0.000 0.358 40 F C 1.176 176.867 175.800 -0.182 0.000 1.095 40 F CA 0.376 58.052 58.000 -0.540 0.000 1.216 40 F CB 0.894 39.572 39.000 -0.537 0.000 1.125 40 F HN 0.806 nan 8.300 nan 0.000 0.549 41 Q N 3.541 122.924 119.800 -0.694 0.000 2.525 41 Q HA 0.243 4.586 4.340 0.005 0.000 0.203 41 Q C -0.353 175.147 176.000 -0.834 0.000 0.947 41 Q CA 0.320 55.803 55.803 -0.533 0.000 0.881 41 Q CB 0.755 29.338 28.738 -0.258 0.000 1.049 41 Q HN 0.636 nan 8.270 nan 0.000 0.600 42 c N -1.172 116.867 118.600 -0.935 0.000 3.323 42 c HA 0.723 5.296 4.570 0.005 0.000 0.324 42 c C 0.163 174.016 174.090 -0.394 0.000 1.428 42 c CA -0.927 55.073 56.329 -0.548 0.000 1.368 42 c CB 1.395 43.730 42.510 -0.291 0.000 1.731 42 c HN 0.591 nan 8.230 nan 0.000 0.455 43 G N -0.510 108.205 108.800 -0.142 0.000 2.552 43 G HA2 0.792 4.755 3.960 0.005 0.000 0.318 43 G HA3 0.792 4.755 3.960 0.005 0.000 0.318 43 G C -0.462 174.444 174.900 0.011 0.000 1.240 43 G CA 0.123 45.230 45.100 0.012 0.000 1.002 43 G HN 1.413 nan 8.290 nan 0.000 0.493 44 G N -2.320 106.526 108.800 0.077 0.000 2.601 44 G HA2 0.551 4.514 3.960 0.005 0.000 0.291 44 G HA3 0.551 4.514 3.960 0.005 0.000 0.291 44 G C -1.803 173.177 174.900 0.133 0.000 1.456 44 G CA -0.395 44.746 45.100 0.069 0.000 0.804 44 G HN 0.950 nan 8.290 nan 0.000 0.499 45 V N 0.559 120.540 119.914 0.112 0.000 2.581 45 V HA 0.506 4.629 4.120 0.005 0.000 0.303 45 V C -0.132 176.051 176.094 0.148 0.000 1.041 45 V CA -0.873 61.524 62.300 0.161 0.000 0.907 45 V CB 1.743 33.618 31.823 0.088 0.000 0.994 45 V HN 0.700 nan 8.190 nan 0.000 0.442 46 L N 5.105 126.446 121.223 0.196 0.000 2.454 46 L HA 0.198 4.541 4.340 0.005 0.000 0.284 46 L C 1.002 177.952 176.870 0.133 0.000 1.139 46 L CA 0.656 55.589 54.840 0.155 0.000 0.911 46 L CB 0.790 42.947 42.059 0.163 0.000 1.262 46 L HN 0.616 nan 8.230 nan 0.000 0.453 47 V N 2.625 122.608 119.914 0.115 0.000 2.591 47 V HA 0.098 4.221 4.120 0.005 0.000 0.249 47 V C 0.836 176.985 176.094 0.092 0.000 1.053 47 V CA 0.772 63.121 62.300 0.081 0.000 1.068 47 V CB -1.120 30.734 31.823 0.053 0.000 0.689 47 V HN 0.879 nan 8.190 nan 0.000 0.462 48 N N -1.168 117.618 118.700 0.144 0.000 2.504 48 N HA 0.361 5.104 4.740 0.005 0.000 0.268 48 N C -2.771 172.801 175.510 0.104 0.000 1.184 48 N CA -1.230 51.907 53.050 0.146 0.000 0.875 48 N CB 2.222 40.861 38.487 0.254 0.000 1.630 48 N HN -0.270 nan 8.380 nan 0.000 0.486 49 P HA -0.095 nan 4.420 nan 0.000 0.227 49 P C 0.246 177.455 177.300 -0.152 0.000 1.145 49 P CA 1.285 64.361 63.100 -0.040 0.000 0.769 49 P CB 0.230 31.915 31.700 -0.025 0.000 0.769 50 K N -2.811 117.522 120.400 -0.111 0.000 2.360 50 K HA 0.079 4.403 4.320 0.005 0.000 0.196 50 K C -0.339 175.958 176.600 -0.504 0.000 1.049 50 K CA -0.013 56.075 56.287 -0.331 0.000 1.049 50 K CB 0.384 32.685 32.500 -0.332 0.000 0.881 50 K HN 0.040 nan 8.250 nan 0.000 0.542 51 W N 0.349 121.597 121.300 -0.086 0.000 2.702 51 W HA 0.413 5.075 4.660 0.003 0.000 0.331 51 W C -0.992 175.499 176.519 -0.046 0.000 1.049 51 W CA -0.735 56.577 57.345 -0.056 0.000 1.230 51 W CB 1.630 31.063 29.460 -0.045 0.000 1.408 51 W HN -0.426 nan 8.180 nan 0.000 0.492 52 V N 5.051 125.078 119.914 0.188 0.000 2.444 52 V HA 0.375 4.499 4.120 0.005 0.000 0.294 52 V C -0.944 175.212 176.094 0.104 0.000 1.022 52 V CA -0.964 61.396 62.300 0.101 0.000 0.850 52 V CB 1.357 33.191 31.823 0.018 0.000 0.992 52 V HN 0.354 nan 8.190 nan 0.000 0.426 53 L N 5.713 126.983 121.223 0.079 0.000 2.287 53 L HA 0.808 5.151 4.340 0.005 0.000 0.287 53 L C -0.014 176.857 176.870 0.003 0.000 1.022 53 L CA 1.041 55.908 54.840 0.045 0.000 0.814 53 L CB 1.583 43.659 42.059 0.027 0.000 1.217 53 L HN 0.757 nan 8.230 nan 0.000 0.420 54 T N 3.179 117.713 114.554 -0.034 0.000 2.604 54 T HA 0.860 5.213 4.350 0.005 0.000 0.267 54 T C -1.015 173.606 174.700 -0.132 0.000 0.923 54 T CA -0.068 61.982 62.100 -0.083 0.000 1.077 54 T CB 1.242 70.043 68.868 -0.111 0.000 1.392 54 T HN 0.818 nan 8.240 nan 0.000 0.531 55 A N 0.374 123.058 122.820 -0.227 0.000 2.301 55 A HA 0.716 5.039 4.320 0.005 0.000 0.312 55 A C 1.342 178.671 177.584 -0.424 0.000 1.182 55 A CA 0.144 51.976 52.037 -0.343 0.000 0.826 55 A CB 0.448 19.119 19.000 -0.548 0.000 1.134 55 A HN 1.086 nan 8.150 nan 0.000 0.501 56 A N 1.477 124.002 122.820 -0.492 0.000 2.019 56 A HA -0.146 4.177 4.320 0.005 0.000 0.219 56 A C 1.595 178.706 177.584 -0.790 0.000 1.164 56 A CA 1.678 53.285 52.037 -0.717 0.000 0.644 56 A CB -0.875 17.433 19.000 -1.153 0.000 0.805 56 A HN 1.049 nan 8.150 nan 0.000 0.449 57 H N -2.495 116.183 119.070 -0.653 0.000 2.553 57 H HA 0.099 4.659 4.556 0.005 0.000 0.269 57 H C 0.767 176.081 175.328 -0.025 0.000 1.011 57 H CA 0.832 56.811 56.048 -0.115 0.000 1.150 57 H CB -0.748 29.088 29.762 0.123 0.000 1.339 57 H HN 0.379 nan 8.280 nan 0.000 0.604 58 c N 1.059 119.515 118.600 -0.240 0.000 2.780 58 c HA 0.181 4.754 4.570 0.005 0.000 0.287 58 c C 1.111 175.238 174.090 0.062 0.000 1.288 58 c CA -0.619 55.641 56.329 -0.115 0.000 1.713 58 c CB -1.048 41.351 42.510 -0.185 0.000 1.955 58 c HN 0.424 nan 8.230 nan 0.000 0.613 59 K N 3.535 123.980 120.400 0.075 0.000 2.402 59 K HA 0.118 4.441 4.320 0.005 0.000 0.285 59 K C 0.053 176.701 176.600 0.081 0.000 1.054 59 K CA 0.582 56.972 56.287 0.172 0.000 1.001 59 K CB -0.083 32.513 32.500 0.160 0.000 0.946 59 K HN 0.819 nan 8.250 nan 0.000 0.473 60 N N 1.699 120.377 118.700 -0.038 0.000 2.825 60 N HA 0.070 4.813 4.740 0.005 0.000 0.253 60 N C -0.117 175.148 175.510 -0.409 0.000 1.426 60 N CA -0.832 52.078 53.050 -0.232 0.000 0.851 60 N CB 1.224 39.542 38.487 -0.283 0.000 1.470 60 N HN 0.463 nan 8.380 nan 0.000 0.517 61 D N -0.320 119.977 120.400 -0.171 0.000 2.378 61 D HA -0.076 4.567 4.640 0.005 0.000 0.227 61 D C -0.454 175.742 176.300 -0.173 0.000 1.012 61 D CA 0.667 54.613 54.000 -0.089 0.000 0.905 61 D CB -0.352 40.478 40.800 0.050 0.000 0.895 61 D HN 0.589 nan 8.370 nan 0.000 0.532 62 N N -1.053 117.445 118.700 -0.336 0.000 2.555 62 N HA 0.263 5.006 4.740 0.005 0.000 0.265 62 N C -2.173 173.048 175.510 -0.482 0.000 1.135 62 N CA -0.585 52.180 53.050 -0.475 0.000 0.925 62 N CB 1.360 39.353 38.487 -0.824 0.000 1.662 62 N HN -0.126 nan 8.380 nan 0.000 0.489 63 Y N 0.550 120.797 120.300 -0.088 0.000 2.442 63 Y HA 0.459 5.011 4.550 0.004 0.000 0.344 63 Y C -0.792 175.128 175.900 0.034 0.000 0.976 63 Y CA -0.834 57.276 58.100 0.017 0.000 1.040 63 Y CB 2.268 40.754 38.460 0.045 0.000 1.228 63 Y HN 0.378 nan 8.280 nan 0.000 0.451 64 E N 1.709 122.098 120.200 0.315 0.000 2.185 64 E HA 0.480 4.833 4.350 0.005 0.000 0.261 64 E C -1.379 175.435 176.600 0.356 0.000 0.879 64 E CA -0.598 55.991 56.400 0.315 0.000 0.756 64 E CB 2.091 32.023 29.700 0.387 0.000 1.152 64 E HN 0.328 nan 8.360 nan 0.000 0.416 65 V N 3.960 124.031 119.914 0.262 0.000 2.406 65 V HA 0.314 4.437 4.120 0.005 0.000 0.272 65 V C -0.841 175.424 176.094 0.284 0.000 1.043 65 V CA -0.503 61.976 62.300 0.298 0.000 0.915 65 V CB 0.270 32.217 31.823 0.206 0.000 0.988 65 V HN 0.635 nan 8.190 nan 0.000 0.466 66 W N 5.514 126.996 121.300 0.303 0.000 2.478 66 W HA 0.686 5.350 4.660 0.006 0.000 0.318 66 W C -0.407 176.260 176.519 0.247 0.000 1.062 66 W CA -0.410 57.071 57.345 0.227 0.000 1.210 66 W CB 1.380 30.912 29.460 0.119 0.000 1.325 66 W HN 0.299 nan 8.180 nan 0.000 0.496 70 R N -0.843 119.791 120.500 0.224 0.000 2.787 70 R HA 0.664 5.007 4.340 0.005 0.000 0.271 70 R C 0.315 176.780 176.300 0.276 0.000 0.993 70 R CA -0.790 55.434 56.100 0.205 0.000 0.993 70 R CB 1.854 32.249 30.300 0.157 0.000 1.155 70 R HN 0.368 nan 8.270 nan 0.000 0.486 71 H N -0.088 119.059 119.070 0.129 0.000 2.348 71 H HA 0.222 4.781 4.556 0.005 0.000 0.233 71 H C -0.340 175.001 175.328 0.022 0.000 0.889 71 H CA 0.045 56.177 56.048 0.141 0.000 1.034 71 H CB 0.724 30.585 29.762 0.165 0.000 1.393 71 H HN 0.439 nan 8.280 nan 0.000 0.422 72 N N 0.935 119.755 118.700 0.199 0.000 2.558 72 N HA 0.181 4.924 4.740 0.005 0.000 0.242 72 N C 0.430 175.963 175.510 0.038 0.000 0.979 72 N CA -0.183 52.918 53.050 0.085 0.000 0.931 72 N CB 0.936 39.515 38.487 0.153 0.000 1.122 72 N HN 0.244 nan 8.380 nan 0.000 0.508 73 L N 1.971 123.183 121.223 -0.018 0.000 2.043 73 L HA -0.145 4.198 4.340 0.005 0.000 0.212 73 L C 0.963 177.947 176.870 0.191 0.000 1.075 73 L CA 1.134 56.001 54.840 0.044 0.000 0.752 73 L CB -0.257 41.801 42.059 -0.001 0.000 0.891 73 L HN 0.607 nan 8.230 nan 0.000 0.432 74 F N -0.432 119.449 119.950 -0.114 0.000 2.732 74 F HA 0.199 4.729 4.527 0.005 0.000 0.303 74 F C 1.279 177.019 175.800 -0.100 0.000 1.110 74 F CA -0.384 57.548 58.000 -0.112 0.000 1.355 74 F CB -0.422 38.527 39.000 -0.084 0.000 1.081 74 F HN 0.106 nan 8.300 nan 0.000 0.565 75 E N 0.166 120.410 120.200 0.074 0.000 2.239 75 E HA 0.126 4.480 4.350 0.005 0.000 0.261 75 E C -0.174 176.404 176.600 -0.036 0.000 1.016 75 E CA -0.597 55.812 56.400 0.016 0.000 0.882 75 E CB 0.934 30.655 29.700 0.036 0.000 1.190 75 E HN 0.010 nan 8.360 nan 0.000 0.415 76 N N 2.483 121.164 118.700 -0.033 0.000 2.663 76 N HA -0.001 4.742 4.740 0.005 0.000 0.250 76 N C -1.005 174.501 175.510 -0.006 0.000 1.129 76 N CA -0.151 52.878 53.050 -0.035 0.000 0.995 76 N CB 0.310 38.781 38.487 -0.027 0.000 1.324 76 N HN 0.339 nan 8.380 nan 0.000 0.512 77 E N 2.096 122.298 120.200 0.002 0.000 2.257 77 E HA -0.056 4.297 4.350 0.005 0.000 0.278 77 E C 0.403 177.030 176.600 0.044 0.000 1.049 77 E CA -0.222 56.196 56.400 0.029 0.000 0.876 77 E CB 1.199 30.931 29.700 0.054 0.000 1.035 77 E HN 0.619 nan 8.360 nan 0.000 0.419 78 N N 2.588 121.309 118.700 0.033 0.000 2.270 78 N HA -0.142 4.601 4.740 0.005 0.000 0.181 78 N C 1.565 177.101 175.510 0.045 0.000 1.016 78 N CA 1.496 54.566 53.050 0.034 0.000 0.870 78 N CB 0.231 38.728 38.487 0.017 0.000 0.979 78 N HN 0.504 nan 8.380 nan 0.000 0.431 79 T N -1.024 113.557 114.554 0.044 0.000 2.881 79 T HA 0.053 4.406 4.350 0.005 0.000 0.270 79 T C 1.032 175.787 174.700 0.092 0.000 1.068 79 T CA 0.584 62.716 62.100 0.053 0.000 1.131 79 T CB -0.387 68.504 68.868 0.038 0.000 0.871 79 T HN 0.289 nan 8.240 nan 0.000 0.479 80 A N 1.435 124.327 122.820 0.120 0.000 2.531 80 A HA 0.388 4.712 4.320 0.005 0.000 0.236 80 A C 0.170 177.864 177.584 0.183 0.000 1.062 80 A CA -0.225 51.929 52.037 0.195 0.000 0.760 80 A CB 0.015 19.164 19.000 0.249 0.000 0.995 80 A HN 0.658 nan 8.150 nan 0.000 0.501 81 Q N 0.461 120.376 119.800 0.192 0.000 2.353 81 Q HA 0.561 4.904 4.340 0.005 0.000 0.268 81 Q C -1.325 174.578 176.000 -0.162 0.000 1.045 81 Q CA -0.196 55.606 55.803 -0.001 0.000 0.811 81 Q CB 2.758 31.546 28.738 0.083 0.000 1.305 81 Q HN 0.750 nan 8.270 nan 0.000 0.447 82 F N 3.323 122.773 119.950 -0.833 0.000 2.449 82 F HA 0.605 5.135 4.527 0.006 0.000 0.342 82 F C -1.593 173.485 175.800 -1.204 0.000 1.127 82 F CA -0.887 56.415 58.000 -1.163 0.000 0.975 82 F CB 0.794 39.052 39.000 -1.236 0.000 1.146 82 F HN 0.518 nan 8.300 nan 0.000 0.444 83 F N 3.013 122.880 119.950 -0.139 0.000 2.603 83 F HA 0.684 5.214 4.527 0.005 0.000 0.317 83 F C 0.531 176.205 175.800 -0.210 0.000 1.066 83 F CA -0.842 57.014 58.000 -0.240 0.000 0.941 83 F CB 1.788 40.708 39.000 -0.133 0.000 1.291 83 F HN 0.474 nan 8.300 nan 0.000 0.472 84 G N -0.117 108.656 108.800 -0.045 0.000 2.552 84 G HA2 0.576 4.539 3.960 0.005 0.000 0.318 84 G HA3 0.576 4.539 3.960 0.005 0.000 0.318 84 G C -1.732 173.173 174.900 0.008 0.000 1.240 84 G CA -0.843 44.244 45.100 -0.022 0.000 1.002 84 G HN 0.698 nan 8.290 nan 0.000 0.493 85 V N -0.769 119.155 119.914 0.017 0.000 2.623 85 V HA 0.566 4.689 4.120 0.005 0.000 0.304 85 V C 0.794 176.873 176.094 -0.024 0.000 1.054 85 V CA 0.307 62.593 62.300 -0.023 0.000 0.882 85 V CB 1.739 33.526 31.823 -0.061 0.000 1.002 85 V HN 0.930 nan 8.190 nan 0.000 0.424 86 T N 4.443 118.946 114.554 -0.084 0.000 3.054 86 T HA 0.546 4.899 4.350 0.005 0.000 0.259 86 T C 0.456 175.100 174.700 -0.092 0.000 1.092 86 T CA 0.996 63.049 62.100 -0.078 0.000 1.121 86 T CB -0.071 68.746 68.868 -0.085 0.000 0.912 86 T HN 1.672 nan 8.240 nan 0.000 0.489 87 A N 1.469 124.207 122.820 -0.137 0.000 2.604 87 A HA 0.588 4.911 4.320 0.005 0.000 0.295 87 A C -1.901 175.474 177.584 -0.347 0.000 1.067 87 A CA -0.773 51.096 52.037 -0.280 0.000 0.683 87 A CB 1.308 20.067 19.000 -0.401 0.000 1.281 87 A HN 0.469 nan 8.150 nan 0.000 0.407 88 D N 0.215 120.350 120.400 -0.442 0.000 2.505 88 D HA 0.585 5.228 4.640 0.005 0.000 0.249 88 D C -1.555 174.517 176.300 -0.380 0.000 1.082 88 D CA -0.270 53.580 54.000 -0.250 0.000 0.839 88 D CB 1.138 41.938 40.800 0.001 0.000 1.317 88 D HN 0.221 nan 8.370 nan 0.000 0.497 89 F N 1.855 121.873 119.950 0.112 0.000 2.451 89 F HA 0.295 4.824 4.527 0.004 0.000 0.367 89 F C -1.902 173.938 175.800 0.067 0.000 1.100 89 F CA -1.537 56.519 58.000 0.094 0.000 1.171 89 F CB 1.193 40.257 39.000 0.106 0.000 1.405 89 F HN 0.007 nan 8.300 nan 0.000 0.482 90 P HA 0.033 nan 4.420 nan 0.000 0.275 90 P C -0.278 177.134 177.300 0.187 0.000 1.227 90 P CA -0.173 63.024 63.100 0.161 0.000 0.781 90 P CB 0.571 32.366 31.700 0.159 0.000 0.906 91 H N 4.887 124.012 119.070 0.090 0.000 3.004 91 H HA 0.022 4.582 4.556 0.007 0.000 0.316 91 H C -1.309 174.093 175.328 0.123 0.000 1.014 91 H CA -1.133 54.966 56.048 0.085 0.000 1.454 91 H CB 0.608 30.403 29.762 0.055 0.000 1.472 91 H HN 0.200 nan 8.280 nan 0.000 0.571 92 P HA -0.088 nan 4.420 nan 0.000 0.227 92 P C 1.167 178.598 177.300 0.219 0.000 1.145 92 P CA 1.328 64.449 63.100 0.035 0.000 0.769 92 P CB -0.059 31.587 31.700 -0.090 0.000 0.769 93 G N -1.318 107.767 108.800 0.475 0.000 2.744 93 G HA2 -0.144 3.820 3.960 0.005 0.000 0.211 93 G HA3 -0.144 3.820 3.960 0.005 0.000 0.211 93 G C 0.861 175.907 174.900 0.242 0.000 1.146 93 G CA -0.445 44.829 45.100 0.291 0.000 0.787 93 G HN 0.252 nan 8.290 nan 0.000 0.534 94 F N 2.027 122.068 119.950 0.152 0.000 2.406 94 F HA -0.092 4.438 4.527 0.004 0.000 0.280 94 F C 0.846 176.687 175.800 0.068 0.000 1.153 94 F CA 0.560 58.622 58.000 0.103 0.000 1.544 94 F CB 0.062 39.131 39.000 0.116 0.000 1.127 94 F HN 0.192 nan 8.300 nan 0.000 0.658 95 S N 0.000 115.709 115.700 0.016 0.000 2.498 95 S HA 0.000 4.473 4.470 0.005 0.000 0.327 95 S CA 0.000 58.216 58.200 0.026 0.000 1.107 95 S CB 0.000 63.226 63.200 0.044 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517