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 2pnh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNRLVLSGT VCRAPLRKVS PSGIPHCQFV LEHRSVQEAA GFHRQAWCQM DATA SEQUENCE PVIVSGHENQ AITHSITVGS RITVQGFISC HKXXXXXXKM VLHAEQIELI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 T N 3.148 117.691 114.554 -0.019 0.000 2.871 2 T HA 0.183 4.534 4.350 0.001 0.000 0.296 2 T C 0.453 175.154 174.700 0.002 0.000 0.998 2 T CA 0.492 62.588 62.100 -0.007 0.000 1.162 2 T CB -0.065 68.803 68.868 -0.001 0.000 0.947 2 T HN 0.496 nan 8.240 nan 0.000 0.536 3 N N 2.912 121.622 118.700 0.018 0.000 2.640 3 N HA 0.201 4.942 4.740 0.001 0.000 0.262 3 N C -1.220 174.346 175.510 0.094 0.000 1.174 3 N CA -0.547 52.535 53.050 0.054 0.000 0.791 3 N CB 0.840 39.364 38.487 0.062 0.000 1.279 3 N HN 0.566 nan 8.380 nan 0.000 0.535 4 R N 3.366 123.905 120.500 0.064 0.000 2.518 4 R HA 0.388 4.729 4.340 0.001 0.000 0.296 4 R C -1.704 174.614 176.300 0.030 0.000 1.080 4 R CA -0.678 55.458 56.100 0.059 0.000 0.922 4 R CB 1.000 31.325 30.300 0.042 0.000 1.184 4 R HN 0.376 nan 8.270 nan 0.000 0.445 5 L N 4.926 126.161 121.223 0.021 0.000 2.322 5 L HA 0.524 4.865 4.340 0.001 0.000 0.281 5 L C -1.294 175.562 176.870 -0.023 0.000 1.014 5 L CA -0.536 54.295 54.840 -0.016 0.000 0.815 5 L CB 2.063 44.100 42.059 -0.036 0.000 1.247 5 L HN 0.323 nan 8.230 nan 0.000 0.421 6 V N 6.273 126.166 119.914 -0.035 0.000 2.407 6 V HA 0.543 4.664 4.120 0.001 0.000 0.291 6 V C -0.816 175.240 176.094 -0.063 0.000 1.018 6 V CA -0.504 61.777 62.300 -0.031 0.000 0.842 6 V CB 1.432 33.247 31.823 -0.013 0.000 0.996 6 V HN 0.585 nan 8.190 nan 0.000 0.426 7 L N 4.606 125.793 121.223 -0.059 0.000 2.439 7 L HA 0.689 5.029 4.340 0.001 0.000 0.270 7 L C -0.030 176.835 176.870 -0.008 0.000 0.972 7 L CA 0.383 55.166 54.840 -0.096 0.000 0.836 7 L CB 2.459 44.434 42.059 -0.140 0.000 1.255 7 L HN 0.642 nan 8.230 nan 0.000 0.404 8 S N 2.220 117.949 115.700 0.048 0.000 2.578 8 S HA 0.993 5.464 4.470 0.001 0.000 0.283 8 S C 0.086 174.809 174.600 0.205 0.000 1.195 8 S CA 0.005 58.273 58.200 0.113 0.000 1.050 8 S CB 1.644 64.911 63.200 0.112 0.000 1.012 8 S HN 1.019 nan 8.310 nan 0.000 0.511 9 G N 0.257 109.133 108.800 0.128 0.000 2.428 9 G HA2 0.510 4.470 3.960 0.001 0.000 0.305 9 G HA3 0.510 4.470 3.960 0.001 0.000 0.305 9 G C -1.347 173.590 174.900 0.063 0.000 1.260 9 G CA -0.379 44.786 45.100 0.108 0.000 0.853 9 G HN 0.726 nan 8.290 nan 0.000 0.480 10 T N -0.704 113.883 114.554 0.055 0.000 2.863 10 T HA 0.542 4.892 4.350 0.001 0.000 0.285 10 T C -0.217 174.511 174.700 0.047 0.000 1.009 10 T CA -0.350 61.771 62.100 0.035 0.000 0.989 10 T CB 1.331 70.216 68.868 0.027 0.000 1.004 10 T HN 0.822 nan 8.240 nan 0.000 0.455 11 V N 5.136 125.055 119.914 0.010 0.000 2.485 11 V HA 0.142 4.263 4.120 0.001 0.000 0.287 11 V C 1.604 177.722 176.094 0.040 0.000 1.022 11 V CA -0.142 62.169 62.300 0.019 0.000 1.067 11 V CB -0.080 31.676 31.823 -0.112 0.000 0.967 11 V HN 1.146 nan 8.190 nan 0.000 0.479 12 C N 3.026 122.373 119.300 0.079 0.000 3.336 12 C HA 0.638 5.098 4.460 0.001 0.000 0.291 12 C C 0.609 175.640 174.990 0.068 0.000 1.363 12 C CA -0.591 58.470 59.018 0.072 0.000 1.737 12 C CB -0.752 27.044 27.740 0.093 0.000 2.274 12 C HN 0.786 nan 8.230 nan 0.000 0.663 13 R N 1.190 121.738 120.500 0.081 0.000 2.621 13 R HA 0.635 4.975 4.340 0.001 0.000 0.284 13 R C -0.322 176.023 176.300 0.074 0.000 0.998 13 R CA 0.195 56.337 56.100 0.071 0.000 0.895 13 R CB 1.499 31.844 30.300 0.075 0.000 1.195 13 R HN 0.353 nan 8.270 nan 0.000 0.450 14 A N 5.828 128.673 122.820 0.042 0.000 2.566 14 A HA 0.232 4.553 4.320 0.001 0.000 0.245 14 A C -1.941 175.674 177.584 0.052 0.000 1.056 14 A CA -0.642 51.409 52.037 0.023 0.000 0.757 14 A CB -0.509 18.495 19.000 0.006 0.000 0.979 14 A HN 0.532 nan 8.150 nan 0.000 0.508 15 P HA 0.327 nan 4.420 nan 0.000 0.268 15 P C -1.057 176.262 177.300 0.032 0.000 1.204 15 P CA 0.126 63.284 63.100 0.096 0.000 0.768 15 P CB 0.511 32.218 31.700 0.012 0.000 0.842 16 L N 1.522 122.768 121.223 0.039 0.000 2.385 16 L HA 0.637 4.977 4.340 0.001 0.000 0.273 16 L C -0.017 176.820 176.870 -0.056 0.000 0.990 16 L CA -0.975 53.854 54.840 -0.020 0.000 0.821 16 L CB 1.758 43.806 42.059 -0.018 0.000 1.279 16 L HN 0.085 nan 8.230 nan 0.000 0.412 17 R N 2.814 123.255 120.500 -0.099 0.000 2.202 17 R HA 0.509 4.850 4.340 0.001 0.000 0.334 17 R C -0.614 175.575 176.300 -0.186 0.000 1.036 17 R CA -0.539 55.475 56.100 -0.143 0.000 0.878 17 R CB 0.912 31.134 30.300 -0.129 0.000 1.067 17 R HN 0.619 nan 8.270 nan 0.000 0.457 18 K N 1.399 121.587 120.400 -0.354 0.000 2.245 18 K HA 0.554 4.874 4.320 0.001 0.000 0.234 18 K C -0.379 176.015 176.600 -0.345 0.000 1.021 18 K CA -1.082 54.986 56.287 -0.365 0.000 0.898 18 K CB 2.152 34.382 32.500 -0.451 0.000 1.163 18 K HN 0.171 nan 8.250 nan 0.000 0.459 19 V N 1.339 121.157 119.914 -0.160 0.000 2.483 19 V HA 0.144 4.265 4.120 0.001 0.000 0.297 19 V C 0.104 176.228 176.094 0.050 0.000 1.027 19 V CA -0.923 61.349 62.300 -0.045 0.000 0.855 19 V CB 1.549 33.361 31.823 -0.018 0.000 0.995 19 V HN 0.915 nan 8.190 nan 0.000 0.424 20 S N 5.181 120.963 115.700 0.137 0.000 2.572 20 S HA 0.257 4.728 4.470 0.001 0.000 0.279 20 S C -1.556 173.089 174.600 0.076 0.000 1.341 20 S CA -0.687 57.596 58.200 0.140 0.000 1.043 20 S CB 0.940 64.232 63.200 0.152 0.000 0.887 20 S HN 0.573 nan 8.310 nan 0.000 0.516 21 P HA -0.050 nan 4.420 nan 0.000 0.223 21 P C 1.028 178.350 177.300 0.037 0.000 1.144 21 P CA 1.138 64.262 63.100 0.040 0.000 0.783 21 P CB -0.172 31.548 31.700 0.034 0.000 0.771 22 S N -2.015 113.712 115.700 0.044 0.000 2.660 22 S HA 0.362 4.833 4.470 0.001 0.000 0.227 22 S C 1.546 176.170 174.600 0.040 0.000 0.948 22 S CA 0.215 58.438 58.200 0.039 0.000 0.948 22 S CB -1.179 62.045 63.200 0.040 0.000 0.779 22 S HN 0.283 nan 8.310 nan 0.000 0.487 23 G N 1.281 110.105 108.800 0.041 0.000 2.179 23 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 23 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 23 G C -0.004 174.925 174.900 0.049 0.000 0.977 23 G CA 0.235 45.357 45.100 0.036 0.000 0.641 23 G HN 0.659 nan 8.290 nan 0.000 0.533 24 I N 3.085 123.698 120.570 0.072 0.000 2.301 24 I HA 0.307 4.477 4.170 0.001 0.000 0.292 24 I C -1.661 174.531 176.117 0.126 0.000 1.046 24 I CA -2.262 59.097 61.300 0.099 0.000 1.282 24 I CB 1.147 39.214 38.000 0.112 0.000 1.409 24 I HN -0.085 nan 8.210 nan 0.000 0.484 25 P HA 0.162 nan 4.420 nan 0.000 0.274 25 P C -1.071 176.308 177.300 0.132 0.000 1.237 25 P CA 0.236 63.370 63.100 0.057 0.000 0.793 25 P CB 0.735 32.459 31.700 0.041 0.000 0.977 26 H N -0.680 118.414 119.070 0.040 0.000 3.016 26 H HA 0.431 4.987 4.556 0.001 0.000 0.362 26 H C -1.473 173.869 175.328 0.023 0.000 1.233 26 H CA -0.873 55.195 56.048 0.034 0.000 1.124 26 H CB 1.040 30.812 29.762 0.016 0.000 1.850 26 H HN 0.508 nan 8.280 nan 0.000 0.549 27 C N 2.377 121.758 119.300 0.135 0.000 2.322 27 C HA 0.457 4.917 4.460 0.001 0.000 0.324 27 C C -0.718 174.352 174.990 0.133 0.000 1.284 27 C CA -0.101 58.980 59.018 0.104 0.000 1.606 27 C CB 0.277 28.105 27.740 0.147 0.000 2.251 27 C HN 0.800 nan 8.230 nan 0.000 0.502 28 Q N 4.720 124.579 119.800 0.099 0.000 2.337 28 Q HA 0.791 5.131 4.340 0.001 0.000 0.266 28 Q C -0.904 175.147 176.000 0.085 0.000 1.023 28 Q CA -0.305 55.486 55.803 -0.019 0.000 0.829 28 Q CB 2.148 30.884 28.738 -0.003 0.000 1.306 28 Q HN 0.792 nan 8.270 nan 0.000 0.449 29 F N -1.935 117.992 119.950 -0.039 0.000 2.745 29 F HA 0.794 5.322 4.527 0.000 0.000 0.316 29 F C -1.452 174.321 175.800 -0.045 0.000 1.155 29 F CA -1.356 56.622 58.000 -0.037 0.000 0.937 29 F CB 0.731 39.711 39.000 -0.033 0.000 1.361 29 F HN 0.172 nan 8.300 nan 0.000 0.472 30 V N 2.125 122.149 119.914 0.183 0.000 2.495 30 V HA 0.585 4.705 4.120 0.001 0.000 0.298 30 V C -1.092 175.115 176.094 0.189 0.000 1.031 30 V CA -0.631 61.709 62.300 0.066 0.000 0.871 30 V CB 1.578 33.422 31.823 0.036 0.000 0.988 30 V HN 0.767 nan 8.190 nan 0.000 0.432 31 L N 3.925 125.209 121.223 0.102 0.000 2.305 31 L HA 0.588 4.929 4.340 0.001 0.000 0.284 31 L C -0.163 176.724 176.870 0.028 0.000 1.013 31 L CA 0.028 54.948 54.840 0.133 0.000 0.819 31 L CB 1.505 43.660 42.059 0.162 0.000 1.227 31 L HN 0.807 nan 8.230 nan 0.000 0.417 32 E N 3.309 123.538 120.200 0.048 0.000 2.115 32 E HA 0.227 4.578 4.350 0.001 0.000 0.282 32 E C -1.370 175.252 176.600 0.036 0.000 0.987 32 E CA -0.564 55.843 56.400 0.011 0.000 0.797 32 E CB 0.552 30.316 29.700 0.107 0.000 1.086 32 E HN 0.733 nan 8.360 nan 0.000 0.397 33 H N 4.120 123.106 119.070 -0.140 0.000 2.457 33 H HA 0.479 5.036 4.556 0.001 0.000 0.335 33 H C -1.108 174.223 175.328 0.005 0.000 1.115 33 H CA -0.712 55.293 56.048 -0.071 0.000 1.219 33 H CB 0.928 30.625 29.762 -0.108 0.000 1.471 33 H HN 0.421 nan 8.280 nan 0.000 0.491 34 R N 3.796 123.933 120.500 -0.604 0.000 2.512 34 R HA 0.395 4.736 4.340 0.001 0.000 0.291 34 R C -1.636 174.387 176.300 -0.462 0.000 1.097 34 R CA -0.347 55.555 56.100 -0.331 0.000 0.940 34 R CB 0.834 31.136 30.300 0.003 0.000 1.198 34 R HN 0.874 nan 8.270 nan 0.000 0.429 35 S N 1.368 116.866 115.700 -0.337 0.000 2.651 35 S HA 0.569 5.040 4.470 0.001 0.000 0.279 35 S C -1.026 173.589 174.600 0.026 0.000 1.148 35 S CA -0.758 57.374 58.200 -0.113 0.000 0.837 35 S CB 2.078 65.293 63.200 0.025 0.000 1.138 35 S HN 0.165 nan 8.310 nan 0.000 0.478 36 V N 2.513 122.452 119.914 0.041 0.000 2.394 36 V HA 0.551 4.671 4.120 0.001 0.000 0.282 36 V C -0.462 175.698 176.094 0.109 0.000 1.031 36 V CA -0.410 61.930 62.300 0.066 0.000 0.881 36 V CB 1.075 32.901 31.823 0.006 0.000 0.982 36 V HN 0.819 nan 8.190 nan 0.000 0.451 37 Q N 2.493 122.380 119.800 0.145 0.000 2.445 37 Q HA 0.585 4.926 4.340 0.001 0.000 0.281 37 Q C -0.816 175.291 176.000 0.178 0.000 1.101 37 Q CA -0.772 55.120 55.803 0.148 0.000 0.833 37 Q CB 2.844 31.659 28.738 0.128 0.000 1.416 37 Q HN 0.793 nan 8.270 nan 0.000 0.451 38 E N 0.028 120.311 120.200 0.138 0.000 2.158 38 E HA 0.663 5.013 4.350 0.001 0.000 0.271 38 E C -1.647 174.992 176.600 0.064 0.000 0.911 38 E CA -0.436 56.024 56.400 0.099 0.000 0.767 38 E CB 1.332 31.074 29.700 0.070 0.000 1.120 38 E HN 0.600 nan 8.360 nan 0.000 0.405 39 A N 2.890 125.748 122.820 0.064 0.000 2.459 39 A HA 0.639 4.960 4.320 0.001 0.000 0.296 39 A C 0.030 177.669 177.584 0.092 0.000 1.039 39 A CA -0.021 52.058 52.037 0.070 0.000 0.698 39 A CB 1.294 20.341 19.000 0.079 0.000 1.261 39 A HN 1.130 nan 8.150 nan 0.000 0.405 40 A N 1.163 124.023 122.820 0.067 0.000 2.799 40 A HA 0.262 4.582 4.320 0.001 0.000 0.287 40 A C 2.053 179.674 177.584 0.062 0.000 1.484 40 A CA 2.034 54.121 52.037 0.083 0.000 0.813 40 A CB -1.743 17.334 19.000 0.128 0.000 1.009 40 A HN 3.165 nan 8.150 nan 0.000 0.545 41 G N -3.978 104.791 108.800 -0.053 0.000 2.147 41 G HA2 -0.151 3.810 3.960 0.001 0.000 0.244 41 G HA3 -0.151 3.810 3.960 0.001 0.000 0.244 41 G C -0.071 174.521 174.900 -0.513 0.000 1.005 41 G CA 0.585 45.534 45.100 -0.252 0.000 0.713 41 G HN 1.490 nan 8.290 nan 0.000 0.515 42 F N -0.398 119.456 119.950 -0.159 0.000 2.588 42 F HA 0.551 5.079 4.527 0.001 0.000 0.314 42 F C 0.442 176.120 175.800 -0.203 0.000 1.069 42 F CA -1.161 56.723 58.000 -0.194 0.000 0.931 42 F CB 1.507 40.462 39.000 -0.074 0.000 1.260 42 F HN 0.020 nan 8.300 nan 0.000 0.465 43 H N 3.214 122.439 119.070 0.259 0.000 2.782 43 H HA 0.320 4.876 4.556 0.000 0.000 0.285 43 H C -0.346 175.063 175.328 0.134 0.000 1.093 43 H CA -0.278 55.859 56.048 0.150 0.000 1.410 43 H CB 0.431 30.259 29.762 0.110 0.000 1.439 43 H HN 0.237 nan 8.280 nan 0.000 0.469 44 R N 2.626 123.257 120.500 0.218 0.000 2.407 44 R HA 0.229 4.569 4.340 0.001 0.000 0.303 44 R C 0.247 176.629 176.300 0.137 0.000 0.981 44 R CA -0.934 55.255 56.100 0.149 0.000 0.905 44 R CB 1.535 31.908 30.300 0.121 0.000 1.099 44 R HN 0.562 nan 8.270 nan 0.000 0.459 45 Q N 1.047 120.914 119.800 0.111 0.000 2.286 45 Q HA 0.444 4.784 4.340 0.001 0.000 0.257 45 Q C -0.477 175.605 176.000 0.137 0.000 0.941 45 Q CA -0.213 55.654 55.803 0.106 0.000 0.912 45 Q CB 1.795 30.580 28.738 0.079 0.000 1.192 45 Q HN 0.619 nan 8.270 nan 0.000 0.410 46 A N 3.173 126.090 122.820 0.163 0.000 2.330 46 A HA 0.618 4.939 4.320 0.001 0.000 0.313 46 A C -1.555 176.201 177.584 0.286 0.000 1.124 46 A CA -0.630 51.539 52.037 0.220 0.000 0.774 46 A CB 0.796 19.935 19.000 0.231 0.000 1.198 46 A HN 0.774 nan 8.150 nan 0.000 0.465 47 W N 2.584 123.947 121.300 0.105 0.000 2.936 47 W HA 0.636 5.297 4.660 0.001 0.000 0.338 47 W C -1.222 175.371 176.519 0.125 0.000 1.121 47 W CA -0.568 56.832 57.345 0.092 0.000 1.209 47 W CB 1.809 31.289 29.460 0.032 0.000 1.420 47 W HN 1.013 nan 8.180 nan 0.000 0.516 48 C N 4.360 123.104 119.300 -0.926 0.000 3.239 48 C HA 0.506 4.967 4.460 0.001 0.000 0.329 48 C C -1.462 172.802 174.990 -1.208 0.000 1.252 48 C CA -0.401 57.922 59.018 -1.158 0.000 1.323 48 C CB 1.591 29.072 27.740 -0.431 0.000 1.663 48 C HN 0.729 nan 8.230 nan 0.000 0.487 49 Q N 3.765 122.977 119.800 -0.980 0.000 2.381 49 Q HA 0.462 4.802 4.340 0.001 0.000 0.263 49 Q C -0.792 175.052 176.000 -0.260 0.000 1.030 49 Q CA -0.231 55.313 55.803 -0.432 0.000 0.772 49 Q CB 1.649 30.265 28.738 -0.203 0.000 1.232 49 Q HN 0.613 nan 8.270 nan 0.000 0.476 50 M N 4.176 123.659 119.600 -0.195 0.000 2.088 50 M HA 0.385 4.866 4.480 0.001 0.000 0.346 50 M C -2.452 173.749 176.300 -0.165 0.000 1.111 50 M CA -2.232 52.968 55.300 -0.167 0.000 1.017 50 M CB 1.093 33.597 32.600 -0.159 0.000 1.568 50 M HN 0.207 nan 8.290 nan 0.000 0.445 51 P HA 0.178 nan 4.420 nan 0.000 0.271 51 P C -0.896 176.192 177.300 -0.353 0.000 1.216 51 P CA -0.229 62.730 63.100 -0.235 0.000 0.771 51 P CB 0.629 32.217 31.700 -0.186 0.000 0.864 52 V N 5.317 124.900 119.914 -0.552 0.000 2.638 52 V HA 0.423 4.543 4.120 0.001 0.000 0.306 52 V C 0.050 175.717 176.094 -0.712 0.000 1.052 52 V CA -0.472 61.413 62.300 -0.692 0.000 0.885 52 V CB 1.928 33.192 31.823 -0.932 0.000 0.999 52 V HN 0.393 nan 8.190 nan 0.000 0.424 53 I N 4.632 124.871 120.570 -0.552 0.000 2.389 53 I HA 0.504 4.674 4.170 0.001 0.000 0.288 53 I C -0.803 175.176 176.117 -0.231 0.000 0.999 53 I CA -0.815 60.252 61.300 -0.389 0.000 1.129 53 I CB 2.089 39.786 38.000 -0.505 0.000 1.288 53 I HN 0.284 nan 8.210 nan 0.000 0.444 54 V N 5.506 125.385 119.914 -0.058 0.000 2.350 54 V HA 0.410 4.530 4.120 0.001 0.000 0.285 54 V C 0.049 176.206 176.094 0.106 0.000 1.014 54 V CA -0.411 61.914 62.300 0.042 0.000 0.831 54 V CB 1.239 33.141 31.823 0.131 0.000 1.000 54 V HN 0.844 nan 8.190 nan 0.000 0.433 55 S N 2.604 118.364 115.700 0.100 0.000 2.704 55 S HA 0.968 5.438 4.470 0.001 0.000 0.305 55 S C 0.219 174.887 174.600 0.114 0.000 1.107 55 S CA -0.412 57.871 58.200 0.138 0.000 0.993 55 S CB 1.827 65.110 63.200 0.139 0.000 1.110 55 S HN 1.969 nan 8.310 nan 0.000 0.534 56 G N 1.213 110.092 108.800 0.133 0.000 2.879 56 G HA2 -0.106 3.854 3.960 0.001 0.000 0.686 56 G HA3 -0.106 3.854 3.960 0.001 0.000 0.686 56 G C 0.189 175.150 174.900 0.101 0.000 1.115 56 G CA -0.114 45.062 45.100 0.127 0.000 0.770 56 G HN 1.309 nan 8.290 nan 0.000 0.601 57 H N 1.111 120.217 119.070 0.059 0.000 2.521 57 H HA -0.067 4.490 4.556 0.001 0.000 0.286 57 H C 1.960 177.312 175.328 0.039 0.000 1.034 57 H CA 1.656 57.735 56.048 0.051 0.000 1.278 57 H CB 0.047 29.831 29.762 0.037 0.000 1.386 57 H HN 0.768 nan 8.280 nan 0.000 0.567 58 E N 2.190 122.103 120.200 -0.478 0.000 2.204 58 E HA -0.165 4.186 4.350 0.001 0.000 0.194 58 E C -0.108 176.425 176.600 -0.111 0.000 0.989 58 E CA 0.681 56.882 56.400 -0.332 0.000 0.824 58 E CB -0.663 28.848 29.700 -0.314 0.000 0.756 58 E HN 0.560 nan 8.360 nan 0.000 0.477 59 N N 1.533 120.204 118.700 -0.048 0.000 3.229 59 N HA 0.079 4.819 4.740 0.001 0.000 0.275 59 N C 0.237 175.788 175.510 0.067 0.000 1.225 59 N CA -0.142 52.918 53.050 0.016 0.000 1.119 59 N CB 0.947 39.458 38.487 0.040 0.000 1.392 59 N HN 0.069 nan 8.380 nan 0.000 0.520 60 Q N 0.101 119.930 119.800 0.048 0.000 2.477 60 Q HA 0.271 4.611 4.340 0.001 0.000 0.252 60 Q C 1.746 177.748 176.000 0.004 0.000 0.869 60 Q CA 0.325 56.182 55.803 0.091 0.000 0.969 60 Q CB -0.132 28.607 28.738 0.001 0.000 1.144 60 Q HN 0.506 nan 8.270 nan 0.000 0.577 61 A N 1.719 124.504 122.820 -0.059 0.000 1.930 61 A HA -0.093 4.228 4.320 0.001 0.000 0.217 61 A C 2.034 179.625 177.584 0.011 0.000 1.175 61 A CA 1.347 53.349 52.037 -0.058 0.000 0.627 61 A CB -0.647 18.322 19.000 -0.053 0.000 0.815 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 I N -3.220 117.363 120.570 0.022 0.000 2.233 62 I HA -0.107 4.063 4.170 0.001 0.000 0.243 62 I C 2.315 178.451 176.117 0.032 0.000 1.093 62 I CA 1.769 63.080 61.300 0.019 0.000 1.380 62 I CB -1.477 36.529 38.000 0.010 0.000 1.067 62 I HN 0.078 nan 8.210 nan 0.000 0.413 63 T N 0.390 114.993 114.554 0.082 0.000 2.720 63 T HA -0.197 4.154 4.350 0.001 0.000 0.268 63 T C 1.794 176.544 174.700 0.084 0.000 1.037 63 T CA 2.116 64.270 62.100 0.090 0.000 1.144 63 T CB -0.461 68.501 68.868 0.157 0.000 0.864 63 T HN 0.457 nan 8.240 nan 0.000 0.444 64 H N 0.564 119.622 119.070 -0.020 0.000 2.524 64 H HA 0.088 4.645 4.556 0.001 0.000 0.282 64 H C 2.425 177.732 175.328 -0.035 0.000 1.016 64 H CA 1.234 57.269 56.048 -0.021 0.000 1.270 64 H CB -0.154 29.603 29.762 -0.009 0.000 1.394 64 H HN 0.393 nan 8.280 nan 0.000 0.568 65 S N -0.373 115.371 115.700 0.072 0.000 2.558 65 S HA 0.089 4.559 4.470 0.001 0.000 0.217 65 S C 0.748 175.324 174.600 -0.040 0.000 0.975 65 S CA -0.268 57.940 58.200 0.012 0.000 0.912 65 S CB -0.157 63.046 63.200 0.005 0.000 0.776 65 S HN 0.158 nan 8.310 nan 0.000 0.526 66 I N 2.169 122.692 120.570 -0.079 0.000 2.416 66 I HA 0.292 4.463 4.170 0.001 0.000 0.288 66 I C 0.497 176.526 176.117 -0.147 0.000 1.051 66 I CA 0.095 61.298 61.300 -0.161 0.000 1.375 66 I CB 1.424 39.243 38.000 -0.302 0.000 1.407 66 I HN 0.159 nan 8.210 nan 0.000 0.516 67 T N 4.831 119.308 114.554 -0.129 0.000 2.864 67 T HA 0.412 4.762 4.350 0.001 0.000 0.289 67 T C -0.603 174.044 174.700 -0.088 0.000 1.082 67 T CA -0.515 61.529 62.100 -0.093 0.000 1.009 67 T CB 1.501 70.335 68.868 -0.057 0.000 1.234 67 T HN 0.128 nan 8.240 nan 0.000 0.526 68 V N 2.671 122.554 119.914 -0.053 0.000 2.509 68 V HA 0.414 4.535 4.120 0.001 0.000 0.297 68 V C 1.694 177.772 176.094 -0.027 0.000 1.014 68 V CA 1.595 63.876 62.300 -0.030 0.000 1.127 68 V CB 0.073 31.891 31.823 -0.009 0.000 0.925 68 V HN 1.313 nan 8.190 nan 0.000 0.480 69 G N 3.779 112.565 108.800 -0.023 0.000 2.179 69 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 69 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 69 G C 0.309 175.192 174.900 -0.030 0.000 0.990 69 G CA 0.015 45.105 45.100 -0.017 0.000 0.646 69 G HN 0.713 nan 8.290 nan 0.000 0.517 70 S N 1.646 117.312 115.700 -0.056 0.000 2.533 70 S HA 0.488 4.958 4.470 0.001 0.000 0.282 70 S C 0.551 175.120 174.600 -0.052 0.000 1.304 70 S CA -0.240 57.919 58.200 -0.068 0.000 1.063 70 S CB 0.880 64.007 63.200 -0.120 0.000 0.881 70 S HN 0.357 nan 8.310 nan 0.000 0.493 71 R N 3.309 123.789 120.500 -0.034 0.000 2.204 71 R HA 0.391 4.731 4.340 0.001 0.000 0.341 71 R C -0.027 176.265 176.300 -0.014 0.000 1.035 71 R CA -0.169 55.923 56.100 -0.013 0.000 0.887 71 R CB -0.260 30.038 30.300 -0.003 0.000 1.114 71 R HN 0.702 nan 8.270 nan 0.000 0.473 72 I N -1.471 119.097 120.570 -0.004 0.000 2.740 72 I HA 0.546 4.717 4.170 0.001 0.000 0.303 72 I C -0.432 175.707 176.117 0.036 0.000 1.044 72 I CA -0.821 60.482 61.300 0.005 0.000 1.064 72 I CB 2.611 40.601 38.000 -0.017 0.000 1.249 72 I HN 0.075 nan 8.210 nan 0.000 0.433 73 T N 4.287 118.861 114.554 0.034 0.000 2.771 73 T HA 0.583 4.934 4.350 0.001 0.000 0.281 73 T C -0.231 174.494 174.700 0.042 0.000 0.982 73 T CA -0.437 61.685 62.100 0.038 0.000 0.978 73 T CB 1.695 70.580 68.868 0.029 0.000 0.930 73 T HN 0.418 nan 8.240 nan 0.000 0.447 74 V N 3.568 123.507 119.914 0.040 0.000 2.555 74 V HA 0.577 4.698 4.120 0.001 0.000 0.302 74 V C -0.287 175.812 176.094 0.008 0.000 1.038 74 V CA -0.823 61.500 62.300 0.039 0.000 0.887 74 V CB 1.892 33.749 31.823 0.057 0.000 0.991 74 V HN 0.843 nan 8.190 nan 0.000 0.434 75 Q N 1.964 121.769 119.800 0.008 0.000 2.323 75 Q HA 0.724 5.064 4.340 0.001 0.000 0.271 75 Q C -0.394 175.607 176.000 0.003 0.000 1.048 75 Q CA -0.081 55.725 55.803 0.005 0.000 0.792 75 Q CB 2.320 31.068 28.738 0.017 0.000 1.280 75 Q HN 1.037 nan 8.270 nan 0.000 0.441 76 G N 1.878 110.679 108.800 0.002 0.000 2.364 76 G HA2 0.359 4.319 3.960 0.001 0.000 0.286 76 G HA3 0.359 4.319 3.960 0.001 0.000 0.286 76 G C -1.856 173.083 174.900 0.065 0.000 1.241 76 G CA -0.544 44.564 45.100 0.014 0.000 0.887 76 G HN 0.605 nan 8.290 nan 0.000 0.484 77 F N 0.307 120.279 119.950 0.037 0.000 2.458 77 F HA 0.839 5.366 4.527 0.000 0.000 0.330 77 F C 0.226 176.064 175.800 0.062 0.000 1.082 77 F CA -1.681 56.335 58.000 0.027 0.000 0.995 77 F CB 1.133 40.134 39.000 0.002 0.000 1.170 77 F HN 0.594 nan 8.300 nan 0.000 0.478 78 I N 0.750 121.429 120.570 0.182 0.000 2.488 78 I HA 0.777 4.947 4.170 0.001 0.000 0.299 78 I C -0.329 175.924 176.117 0.227 0.000 0.984 78 I CA -0.418 60.950 61.300 0.113 0.000 1.250 78 I CB 1.696 39.725 38.000 0.048 0.000 1.389 78 I HN 0.682 nan 8.210 nan 0.000 0.488 79 S N 3.815 119.631 115.700 0.194 0.000 2.556 79 S HA 0.582 5.053 4.470 0.001 0.000 0.271 79 S C -1.347 173.282 174.600 0.048 0.000 1.135 79 S CA -0.582 57.702 58.200 0.139 0.000 0.858 79 S CB 1.663 64.990 63.200 0.211 0.000 1.114 79 S HN 0.982 nan 8.310 nan 0.000 0.468 80 C N 3.566 122.773 119.300 -0.154 0.000 2.455 80 C HA 0.893 5.353 4.460 0.001 0.000 0.320 80 C C -1.352 173.409 174.990 -0.381 0.000 1.226 80 C CA -0.246 58.692 59.018 -0.134 0.000 1.569 80 C CB -0.188 27.521 27.740 -0.051 0.000 2.200 80 C HN 1.039 nan 8.230 nan 0.000 0.491 81 H N 2.915 121.997 119.070 0.019 0.000 2.679 81 H HA 0.711 5.268 4.556 0.001 0.000 0.360 81 H C -0.216 175.118 175.328 0.009 0.000 1.105 81 H CA -0.204 55.853 56.048 0.016 0.000 1.196 81 H CB 1.289 31.061 29.762 0.017 0.000 1.636 81 H HN 0.876 nan 8.280 nan 0.000 0.531 90 M N 2.190 121.816 119.600 0.043 0.000 2.243 90 M HA 0.387 4.867 4.480 0.001 0.000 0.324 90 M C -0.233 176.069 176.300 0.002 0.000 1.031 90 M CA -1.132 54.191 55.300 0.038 0.000 0.949 90 M CB 2.013 34.610 32.600 -0.004 0.000 1.615 90 M HN 0.506 nan 8.290 nan 0.000 0.430 91 V N 2.485 122.419 119.914 0.032 0.000 2.769 91 V HA 0.689 4.809 4.120 0.001 0.000 0.312 91 V C -1.234 174.776 176.094 -0.141 0.000 1.061 91 V CA -1.042 61.193 62.300 -0.109 0.000 0.931 91 V CB 2.033 33.726 31.823 -0.217 0.000 1.010 91 V HN 0.784 nan 8.190 nan 0.000 0.433 92 L N 4.352 125.416 121.223 -0.265 0.000 2.264 92 L HA 0.543 4.883 4.340 0.001 0.000 0.289 92 L C -0.121 176.468 176.870 -0.468 0.000 1.044 92 L CA 0.088 54.761 54.840 -0.279 0.000 0.807 92 L CB 0.471 42.395 42.059 -0.225 0.000 1.192 92 L HN 0.782 nan 8.230 nan 0.000 0.425 93 H N 5.427 124.148 119.070 -0.582 0.000 2.761 93 H HA 0.423 4.980 4.556 0.001 0.000 0.284 93 H C -0.169 174.859 175.328 -0.499 0.000 1.105 93 H CA -0.283 55.358 56.048 -0.678 0.000 1.352 93 H CB 1.081 30.093 29.762 -1.250 0.000 1.423 93 H HN 0.821 nan 8.280 nan 0.000 0.464 94 A N 3.120 125.809 122.820 -0.218 0.000 2.409 94 A HA 0.079 4.400 4.320 0.001 0.000 0.262 94 A C 1.244 178.814 177.584 -0.024 0.000 1.113 94 A CA -0.333 51.643 52.037 -0.101 0.000 0.790 94 A CB 0.706 19.671 19.000 -0.058 0.000 1.046 94 A HN 0.889 nan 8.150 nan 0.000 0.496 95 E N 1.336 121.542 120.200 0.010 0.000 2.192 95 E HA 0.049 4.399 4.350 0.001 0.000 0.196 95 E C -0.049 176.573 176.600 0.036 0.000 0.922 95 E CA 0.361 56.789 56.400 0.047 0.000 0.924 95 E CB 0.205 29.951 29.700 0.076 0.000 0.911 95 E HN 0.808 nan 8.360 nan 0.000 0.478 96 Q N 0.588 120.407 119.800 0.031 0.000 2.274 96 Q HA 0.581 4.922 4.340 0.001 0.000 0.260 96 Q C -1.074 174.948 176.000 0.035 0.000 0.974 96 Q CA -0.180 55.641 55.803 0.029 0.000 0.876 96 Q CB 2.591 31.344 28.738 0.025 0.000 1.297 96 Q HN 0.288 nan 8.270 nan 0.000 0.446 97 I N 1.084 121.677 120.570 0.037 0.000 2.586 97 I HA 0.325 4.495 4.170 0.001 0.000 0.288 97 I C -1.528 174.606 176.117 0.029 0.000 1.147 97 I CA -0.251 61.078 61.300 0.048 0.000 1.047 97 I CB 1.389 39.438 38.000 0.083 0.000 1.244 97 I HN 0.632 nan 8.210 nan 0.000 0.429 98 E N 6.992 127.206 120.200 0.023 0.000 2.222 98 E HA 0.438 4.789 4.350 0.001 0.000 0.267 98 E C -1.402 175.199 176.600 0.003 0.000 0.884 98 E CA -0.961 55.446 56.400 0.011 0.000 0.764 98 E CB 2.584 32.291 29.700 0.012 0.000 1.169 98 E HN 0.343 nan 8.360 nan 0.000 0.413 99 L N 3.368 124.587 121.223 -0.006 0.000 2.342 99 L HA 0.299 4.639 4.340 0.001 0.000 0.285 99 L C -0.204 176.662 176.870 -0.007 0.000 1.095 99 L CA 0.400 55.231 54.840 -0.015 0.000 0.843 99 L CB -0.017 42.030 42.059 -0.021 0.000 1.201 99 L HN 0.565 nan 8.230 nan 0.000 0.445 100 I N 0.000 120.568 120.570 -0.003 0.000 2.984 100 I HA 0.000 4.170 4.170 0.001 0.000 0.288 100 I CA 0.000 61.302 61.300 0.003 0.000 1.566 100 I CB 0.000 38.007 38.000 0.011 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494