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 2bps_1_B DATA FIRST_RESID -1 DATA SEQUENCE HGSYIDITID LKHYNGSVFD LRLSDYHPVK KVIDIAWQAQ SVSMPPREGH DATA SEQUENCE WIRVVNKDKV FSGECKLSDC GITNGDRLEI L 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.025 175.328 -0.505 0.000 0.993 -1 H CA 0.000 55.807 56.048 -0.402 0.000 1.023 -1 H CB 0.000 29.458 29.762 -0.506 0.000 1.292 0 G N 0.766 109.413 108.800 -0.256 0.000 1.894 0 G HA2 0.059 4.019 3.960 -0.000 0.000 0.076 0 G HA3 0.059 4.019 3.960 -0.000 0.000 0.076 0 G C -1.016 173.796 174.900 -0.146 0.000 0.954 0 G CA 0.035 45.048 45.100 -0.145 0.000 1.214 0 G HN 0.868 nan 8.290 nan 0.000 0.409 1 S N -0.896 114.716 115.700 -0.146 0.000 2.581 1 S HA 0.504 4.974 4.470 -0.000 0.000 0.306 1 S C -1.343 173.206 174.600 -0.084 0.000 1.080 1 S CA -0.553 57.559 58.200 -0.145 0.000 0.925 1 S CB 0.092 63.260 63.200 -0.053 0.000 1.128 1 S HN 0.793 nan 8.310 nan 0.000 0.451 2 Y N 4.697 125.034 120.300 0.062 0.000 2.442 2 Y HA 0.455 5.005 4.550 -0.000 0.000 0.330 2 Y C 0.817 176.741 175.900 0.040 0.000 1.129 2 Y CA -0.121 58.016 58.100 0.062 0.000 1.365 2 Y CB 0.566 39.059 38.460 0.054 0.000 1.233 2 Y HN 0.604 nan 8.280 nan 0.000 0.529 3 I N -0.392 120.315 120.570 0.229 0.000 2.647 3 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 3 I C -1.542 174.621 176.117 0.077 0.000 1.078 3 I CA -1.218 60.150 61.300 0.114 0.000 1.048 3 I CB 2.294 40.335 38.000 0.068 0.000 1.239 3 I HN 0.306 nan 8.210 nan 0.000 0.421 4 D N 6.832 127.255 120.400 0.039 0.000 2.329 4 D HA 0.628 5.268 4.640 -0.000 0.000 0.232 4 D C -0.145 176.147 176.300 -0.012 0.000 1.088 4 D CA 0.047 54.052 54.000 0.009 0.000 0.835 4 D CB 1.584 42.387 40.800 0.005 0.000 1.078 4 D HN 0.670 nan 8.370 nan 0.000 0.495 5 I N -1.953 118.595 120.570 -0.038 0.000 3.322 5 I HA 0.675 4.845 4.170 -0.000 0.000 0.313 5 I C -0.590 175.455 176.117 -0.119 0.000 1.129 5 I CA -0.814 60.447 61.300 -0.066 0.000 0.963 5 I CB 2.441 40.400 38.000 -0.068 0.000 1.273 5 I HN -0.059 nan 8.210 nan 0.000 0.473 6 T N 3.431 117.899 114.554 -0.143 0.000 2.848 6 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 6 T C -0.498 174.033 174.700 -0.283 0.000 0.995 6 T CA -0.295 61.678 62.100 -0.212 0.000 0.970 6 T CB 1.519 70.309 68.868 -0.129 0.000 0.976 6 T HN 0.278 nan 8.240 nan 0.000 0.441 7 I N 3.116 123.372 120.570 -0.522 0.000 2.354 7 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 7 I C -0.047 175.891 176.117 -0.298 0.000 0.989 7 I CA -0.949 60.057 61.300 -0.491 0.000 1.188 7 I CB 1.434 38.903 38.000 -0.885 0.000 1.342 7 I HN 0.599 nan 8.210 nan 0.000 0.457 8 D N 6.959 127.286 120.400 -0.122 0.000 2.440 8 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 8 D C -0.127 176.181 176.300 0.014 0.000 1.084 8 D CA -0.361 53.612 54.000 -0.044 0.000 0.843 8 D CB 1.263 42.034 40.800 -0.049 0.000 1.097 8 D HN 0.391 nan 8.370 nan 0.000 0.531 9 L N 4.680 125.942 121.223 0.064 0.000 2.968 9 L HA 0.184 4.524 4.340 -0.000 0.000 0.235 9 L C 2.161 179.132 176.870 0.168 0.000 1.323 9 L CA -0.224 54.697 54.840 0.134 0.000 1.159 9 L CB -0.002 42.094 42.059 0.061 0.000 1.523 9 L HN 0.348 nan 8.230 nan 0.000 0.468 10 K N 0.372 120.807 120.400 0.059 0.000 2.044 10 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 10 K C 1.198 177.888 176.600 0.151 0.000 1.049 10 K CA 1.681 57.990 56.287 0.038 0.000 0.927 10 K CB -0.062 32.387 32.500 -0.086 0.000 0.713 10 K HN 0.572 nan 8.250 nan 0.000 0.443 11 H N -1.660 117.502 119.070 0.153 0.000 2.566 11 H HA 0.029 4.585 4.556 -0.000 0.000 0.280 11 H C -0.057 175.072 175.328 -0.331 0.000 1.042 11 H CA -0.277 55.740 56.048 -0.051 0.000 1.168 11 H CB 0.194 29.909 29.762 -0.078 0.000 1.340 11 H HN 0.201 nan 8.280 nan 0.000 0.597 12 Y N -0.579 119.819 120.300 0.164 0.000 2.683 12 Y HA -0.011 4.539 4.550 0.000 0.000 0.205 12 Y C 1.537 177.459 175.900 0.037 0.000 2.341 12 Y CA -0.820 57.343 58.100 0.105 0.000 1.113 12 Y CB -0.325 38.180 38.460 0.075 0.000 1.652 12 Y HN 0.027 nan 8.280 nan 0.000 0.390 13 N N 0.801 119.606 118.700 0.175 0.000 2.571 13 N HA 0.114 4.854 4.740 -0.000 0.000 0.189 13 N C 1.253 176.795 175.510 0.053 0.000 1.154 13 N CA 1.064 54.152 53.050 0.062 0.000 0.907 13 N CB -0.119 38.362 38.487 -0.010 0.000 0.977 13 N HN 0.854 nan 8.380 nan 0.000 0.449 14 G N -0.694 108.156 108.800 0.085 0.000 2.162 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G C 0.164 175.091 174.900 0.046 0.000 0.976 14 G CA 0.609 45.748 45.100 0.065 0.000 0.655 14 G HN 0.845 nan 8.290 nan 0.000 0.533 15 S N -1.383 114.340 115.700 0.038 0.000 2.655 15 S HA 0.780 5.250 4.470 -0.000 0.000 0.265 15 S C -0.086 174.566 174.600 0.086 0.000 1.240 15 S CA -0.143 58.084 58.200 0.045 0.000 0.986 15 S CB 2.691 65.901 63.200 0.017 0.000 0.985 15 S HN 1.158 nan 8.310 nan 0.000 0.562 16 V N 2.106 122.088 119.914 0.113 0.000 2.655 16 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 16 V C -1.100 175.104 176.094 0.183 0.000 1.082 16 V CA -0.737 61.627 62.300 0.106 0.000 0.899 16 V CB 1.002 32.841 31.823 0.027 0.000 1.014 16 V HN 0.927 nan 8.190 nan 0.000 0.429 17 F N 1.174 121.103 119.950 -0.036 0.000 2.620 17 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 17 F C -0.703 175.081 175.800 -0.027 0.000 1.069 17 F CA -1.239 56.741 58.000 -0.034 0.000 0.953 17 F CB 1.322 40.294 39.000 -0.045 0.000 1.322 17 F HN 0.319 nan 8.300 nan 0.000 0.479 18 D N 2.050 122.456 120.400 0.011 0.000 2.193 18 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 18 D C -1.016 175.277 176.300 -0.012 0.000 1.034 18 D CA -0.106 53.844 54.000 -0.084 0.000 0.902 18 D CB 2.134 42.922 40.800 -0.019 0.000 1.182 18 D HN 0.654 nan 8.370 nan 0.000 0.436 19 L N 1.311 122.487 121.223 -0.079 0.000 2.445 19 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 19 L C -1.294 175.570 176.870 -0.010 0.000 0.974 19 L CA -0.701 54.138 54.840 -0.002 0.000 0.822 19 L CB 2.380 44.426 42.059 -0.021 0.000 1.339 19 L HN 0.377 nan 8.230 nan 0.000 0.409 20 R N 5.950 126.452 120.500 0.003 0.000 2.451 20 R HA 0.745 5.085 4.340 -0.000 0.000 0.307 20 R C -1.706 174.607 176.300 0.023 0.000 0.965 20 R CA -0.485 55.612 56.100 -0.004 0.000 0.865 20 R CB 1.253 31.513 30.300 -0.067 0.000 1.174 20 R HN 0.731 nan 8.270 nan 0.000 0.455 21 L N 0.098 121.404 121.223 0.137 0.000 2.491 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.254 21 L C -0.922 176.235 176.870 0.479 0.000 1.048 21 L CA -0.989 54.018 54.840 0.278 0.000 0.855 21 L CB 2.003 44.148 42.059 0.143 0.000 1.466 21 L HN 0.475 nan 8.230 nan 0.000 0.409 22 S N 0.146 116.186 115.700 0.567 0.000 2.528 22 S HA 0.122 4.592 4.470 -0.000 0.000 0.277 22 S C 0.501 175.235 174.600 0.224 0.000 1.297 22 S CA 0.164 58.559 58.200 0.324 0.000 1.052 22 S CB 0.508 63.891 63.200 0.305 0.000 0.917 22 S HN 0.869 nan 8.310 nan 0.000 0.492 23 D N 3.339 123.823 120.400 0.139 0.000 2.378 23 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 23 D C 0.973 177.312 176.300 0.065 0.000 1.012 23 D CA 0.549 54.596 54.000 0.079 0.000 0.905 23 D CB -0.575 40.252 40.800 0.045 0.000 0.895 23 D HN 0.810 nan 8.370 nan 0.000 0.532 24 Y N -0.817 119.441 120.300 -0.071 0.000 2.490 24 Y HA 0.289 4.839 4.550 0.000 0.000 0.281 24 Y C -0.039 175.793 175.900 -0.114 0.000 1.174 24 Y CA -0.757 57.287 58.100 -0.093 0.000 1.295 24 Y CB -1.083 37.321 38.460 -0.092 0.000 1.062 24 Y HN -0.063 nan 8.280 nan 0.000 0.522 25 H N 1.991 120.754 119.070 -0.513 0.000 2.551 25 H HA 0.287 4.843 4.556 0.000 0.000 0.358 25 H C -2.290 172.894 175.328 -0.241 0.000 1.151 25 H CA -1.977 53.772 56.048 -0.498 0.000 1.374 25 H CB 0.718 30.248 29.762 -0.386 0.000 1.473 25 H HN 0.060 nan 8.280 nan 0.000 0.574 26 P HA -0.078 nan 4.420 nan 0.000 0.276 26 P C 0.673 177.938 177.300 -0.058 0.000 1.230 26 P CA -0.023 63.046 63.100 -0.051 0.000 0.776 26 P CB 0.950 32.617 31.700 -0.056 0.000 0.888 27 V N 3.636 123.518 119.914 -0.053 0.000 2.428 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.255 27 V C 2.318 178.378 176.094 -0.057 0.000 1.080 27 V CA 2.173 64.445 62.300 -0.048 0.000 1.083 27 V CB -1.000 30.814 31.823 -0.015 0.000 0.665 27 V HN 0.723 nan 8.190 nan 0.000 0.461 28 K N -0.142 120.208 120.400 -0.083 0.000 2.103 28 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 28 K C 2.314 178.804 176.600 -0.184 0.000 1.048 28 K CA 1.460 57.649 56.287 -0.162 0.000 0.930 28 K CB -0.151 32.224 32.500 -0.207 0.000 0.716 28 K HN 0.198 nan 8.250 nan 0.000 0.444 29 K N 0.863 121.167 120.400 -0.160 0.000 2.089 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 29 K C 2.015 178.532 176.600 -0.139 0.000 1.048 29 K CA 1.258 57.427 56.287 -0.197 0.000 0.926 29 K CB -0.697 31.608 32.500 -0.326 0.000 0.714 29 K HN 0.094 nan 8.250 nan 0.000 0.448 30 V N 1.566 121.425 119.914 -0.091 0.000 2.370 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 30 V C 2.249 178.377 176.094 0.056 0.000 1.068 30 V CA 1.739 64.028 62.300 -0.017 0.000 1.061 30 V CB -0.344 31.467 31.823 -0.020 0.000 0.656 30 V HN 0.255 nan 8.190 nan 0.000 0.455 31 I N -0.397 120.175 120.570 0.004 0.000 2.286 31 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 31 I C 2.207 178.364 176.117 0.068 0.000 1.104 31 I CA 1.263 62.593 61.300 0.050 0.000 1.397 31 I CB -0.543 37.382 38.000 -0.126 0.000 1.072 31 I HN 0.295 nan 8.210 nan 0.000 0.417 32 D N 1.451 121.815 120.400 -0.060 0.000 2.097 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 32 D C 2.278 178.609 176.300 0.051 0.000 0.989 32 D CA 1.421 55.395 54.000 -0.043 0.000 0.827 32 D CB -0.296 40.442 40.800 -0.104 0.000 0.966 32 D HN 0.308 nan 8.370 nan 0.000 0.456 33 I N 1.251 121.840 120.570 0.032 0.000 2.163 33 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 33 I C 2.513 178.675 176.117 0.074 0.000 1.085 33 I CA 1.100 62.427 61.300 0.045 0.000 1.347 33 I CB -0.377 37.660 38.000 0.062 0.000 1.044 33 I HN -0.067 nan 8.210 nan 0.000 0.408 34 A N 0.659 123.611 122.820 0.219 0.000 1.892 34 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 34 A C 2.253 179.819 177.584 -0.029 0.000 1.188 34 A CA 1.647 53.803 52.037 0.199 0.000 0.631 34 A CB -1.126 18.108 19.000 0.389 0.000 0.822 34 A HN 0.608 nan 8.150 nan 0.000 0.447 35 W N -0.160 121.073 121.300 -0.112 0.000 2.402 35 W HA -0.136 4.524 4.660 -0.000 0.000 0.286 35 W C 2.524 178.970 176.519 -0.121 0.000 1.221 35 W CA 1.409 58.684 57.345 -0.117 0.000 1.257 35 W CB -0.259 29.142 29.460 -0.098 0.000 1.120 35 W HN 0.577 nan 8.180 nan 0.000 0.551 36 Q N -0.116 119.715 119.800 0.050 0.000 2.016 36 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 36 Q C 2.478 178.403 176.000 -0.124 0.000 0.978 36 Q CA 1.824 57.611 55.803 -0.026 0.000 0.833 36 Q CB -0.539 28.183 28.738 -0.026 0.000 0.895 36 Q HN 0.111 nan 8.270 nan 0.000 0.427 37 A N 0.280 122.970 122.820 -0.217 0.000 1.898 37 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 37 A C 1.171 178.531 177.584 -0.373 0.000 1.181 37 A CA 0.935 52.768 52.037 -0.339 0.000 0.620 37 A CB -0.068 18.590 19.000 -0.570 0.000 0.819 37 A HN 0.202 nan 8.150 nan 0.000 0.442 38 Q N -0.840 118.705 119.800 -0.425 0.000 2.195 38 Q HA 0.528 4.868 4.340 -0.000 0.000 0.250 38 Q C -0.324 175.493 176.000 -0.305 0.000 0.988 38 Q CA -0.096 55.482 55.803 -0.375 0.000 0.911 38 Q CB 1.506 29.989 28.738 -0.425 0.000 1.258 38 Q HN 0.215 nan 8.270 nan 0.000 0.475 39 S N 0.495 116.051 115.700 -0.240 0.000 3.983 39 S HA 0.181 4.651 4.470 -0.000 0.000 0.194 39 S C -0.615 173.855 174.600 -0.217 0.000 1.464 39 S CA -0.376 57.715 58.200 -0.182 0.000 1.021 39 S CB -0.422 62.708 63.200 -0.117 0.000 1.424 39 S HN 0.321 nan 8.310 nan 0.000 0.473 40 V N 2.793 122.487 119.914 -0.367 0.000 2.415 40 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 40 V C 1.305 177.316 176.094 -0.138 0.000 1.042 40 V CA 0.060 62.096 62.300 -0.440 0.000 1.000 40 V CB 0.291 31.371 31.823 -1.239 0.000 1.015 40 V HN 0.637 nan 8.190 nan 0.000 0.478 41 S N 5.760 121.444 115.700 -0.027 0.000 2.472 41 S HA -0.057 4.413 4.470 -0.000 0.000 0.213 41 S C 1.106 175.799 174.600 0.155 0.000 1.064 41 S CA 1.065 59.300 58.200 0.058 0.000 1.144 41 S CB -0.262 62.973 63.200 0.058 0.000 1.085 41 S HN 0.852 nan 8.310 nan 0.000 0.405 42 M N 2.887 122.614 119.600 0.213 0.000 2.219 42 M HA 0.251 4.731 4.480 -0.000 0.000 0.307 42 M C -2.673 173.903 176.300 0.461 0.000 1.116 42 M CA -1.086 54.383 55.300 0.282 0.000 1.181 42 M CB -1.161 31.605 32.600 0.276 0.000 1.410 42 M HN 0.060 nan 8.290 nan 0.000 0.454 43 P HA 0.396 nan 4.420 nan 0.000 0.276 43 P C -2.706 174.751 177.300 0.261 0.000 1.261 43 P CA -1.207 62.073 63.100 0.301 0.000 0.800 43 P CB -0.412 31.353 31.700 0.108 0.000 1.066 44 P HA 0.218 nan 4.420 nan 0.000 0.276 44 P C 0.120 177.394 177.300 -0.042 0.000 1.235 44 P CA -0.175 62.603 63.100 -0.537 0.000 0.772 44 P CB 0.633 31.453 31.700 -1.467 0.000 0.871 45 R N 2.439 123.089 120.500 0.248 0.000 2.619 45 R HA -0.043 4.297 4.340 -0.000 0.000 0.268 45 R C 0.377 176.726 176.300 0.082 0.000 0.990 45 R CA 0.416 56.641 56.100 0.208 0.000 1.092 45 R CB 0.109 30.594 30.300 0.307 0.000 0.935 45 R HN 0.487 nan 8.270 nan 0.000 0.415 46 E N 1.476 121.699 120.200 0.039 0.000 2.413 46 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 46 E C 0.082 176.630 176.600 -0.087 0.000 1.015 46 E CA 0.742 57.110 56.400 -0.053 0.000 0.916 46 E CB 0.618 30.305 29.700 -0.022 0.000 0.947 46 E HN 0.800 nan 8.360 nan 0.000 0.440 47 G N 3.017 111.605 108.800 -0.353 0.000 3.273 47 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.325 47 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.325 47 G C -0.629 173.974 174.900 -0.494 0.000 0.960 47 G CA -0.745 44.092 45.100 -0.438 0.000 0.808 47 G HN 0.603 nan 8.290 nan 0.000 0.387 48 H N 0.956 119.826 119.070 -0.333 0.000 3.195 48 H HA 0.281 4.837 4.556 -0.000 0.000 0.241 48 H C 0.455 175.618 175.328 -0.277 0.000 1.823 48 H CA -0.261 55.648 56.048 -0.232 0.000 1.466 48 H CB -0.260 29.379 29.762 -0.205 0.000 1.819 48 H HN 0.538 nan 8.280 nan 0.000 0.575 49 W N 1.955 123.331 121.300 0.127 0.000 2.313 49 W HA 0.486 5.146 4.660 -0.000 0.000 0.328 49 W C 0.386 177.000 176.519 0.159 0.000 1.197 49 W CA -0.381 57.039 57.345 0.126 0.000 1.235 49 W CB 1.014 30.529 29.460 0.092 0.000 1.158 49 W HN 0.232 nan 8.180 nan 0.000 0.578 50 I N 2.129 122.952 120.570 0.421 0.000 2.722 50 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 50 I C -0.506 175.796 176.117 0.309 0.000 1.161 50 I CA -1.458 60.029 61.300 0.311 0.000 1.032 50 I CB 2.485 40.622 38.000 0.228 0.000 1.244 50 I HN 0.317 nan 8.210 nan 0.000 0.421 51 R N 4.866 125.505 120.500 0.232 0.000 2.343 51 R HA 0.577 4.917 4.340 -0.000 0.000 0.320 51 R C -1.608 174.796 176.300 0.173 0.000 0.956 51 R CA -0.460 55.755 56.100 0.191 0.000 0.836 51 R CB 1.667 32.052 30.300 0.142 0.000 1.151 51 R HN 0.429 nan 8.270 nan 0.000 0.450 52 V N 6.853 126.900 119.914 0.222 0.000 2.322 52 V HA 0.024 4.144 4.120 -0.000 0.000 0.258 52 V C 1.526 177.691 176.094 0.119 0.000 1.074 52 V CA -0.179 62.227 62.300 0.176 0.000 0.909 52 V CB 0.902 32.877 31.823 0.254 0.000 1.090 52 V HN 0.801 nan 8.190 nan 0.000 0.486 53 V N 5.258 125.216 119.914 0.074 0.000 2.218 53 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 53 V C 2.137 178.260 176.094 0.049 0.000 1.057 53 V CA 2.895 65.225 62.300 0.051 0.000 1.022 53 V CB -0.812 31.028 31.823 0.027 0.000 0.645 53 V HN 1.145 nan 8.190 nan 0.000 0.451 54 N N 0.237 118.963 118.700 0.043 0.000 2.651 54 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 54 N C 1.052 176.592 175.510 0.050 0.000 1.149 54 N CA 1.127 54.200 53.050 0.038 0.000 0.933 54 N CB -0.312 38.192 38.487 0.029 0.000 0.974 54 N HN 0.570 nan 8.380 nan 0.000 0.448 55 K N -0.796 119.646 120.400 0.070 0.000 2.517 55 K HA 0.077 4.397 4.320 -0.000 0.000 0.210 55 K C -0.626 176.013 176.600 0.065 0.000 1.166 55 K CA -0.289 56.046 56.287 0.080 0.000 1.030 55 K CB 0.632 33.210 32.500 0.131 0.000 0.974 55 K HN -0.029 nan 8.250 nan 0.000 0.585 56 D N 2.387 122.819 120.400 0.054 0.000 2.686 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 56 D C -0.580 175.725 176.300 0.008 0.000 1.160 56 D CA 1.432 55.450 54.000 0.031 0.000 0.645 56 D CB -0.419 40.392 40.800 0.017 0.000 1.039 56 D HN 0.255 nan 8.370 nan 0.000 0.423 57 K N -0.467 119.947 120.400 0.022 0.000 2.498 57 K HA 0.543 4.863 4.320 -0.000 0.000 0.254 57 K C -1.087 175.453 176.600 -0.101 0.000 0.933 57 K CA -0.785 55.444 56.287 -0.095 0.000 0.806 57 K CB 2.215 34.630 32.500 -0.143 0.000 1.301 57 K HN -0.126 nan 8.250 nan 0.000 0.432 58 V N 4.330 124.095 119.914 -0.247 0.000 2.513 58 V HA 0.585 4.705 4.120 -0.000 0.000 0.299 58 V C -1.024 174.930 176.094 -0.234 0.000 1.035 58 V CA -0.589 61.669 62.300 -0.070 0.000 0.889 58 V CB 1.123 32.952 31.823 0.010 0.000 0.988 58 V HN 0.600 nan 8.190 nan 0.000 0.440 59 F N 0.719 120.808 119.950 0.231 0.000 2.593 59 F HA 0.576 5.103 4.527 -0.000 0.000 0.320 59 F C 0.700 176.657 175.800 0.261 0.000 1.060 59 F CA -0.644 57.489 58.000 0.221 0.000 0.940 59 F CB 1.965 41.036 39.000 0.118 0.000 1.268 59 F HN 0.356 nan 8.300 nan 0.000 0.475 60 S N 0.373 116.258 115.700 0.309 0.000 2.592 60 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 60 S C 1.222 175.754 174.600 -0.114 0.000 1.326 60 S CA -0.103 57.970 58.200 -0.211 0.000 1.024 60 S CB 1.226 64.240 63.200 -0.309 0.000 0.921 60 S HN 0.952 nan 8.310 nan 0.000 0.527 61 G N 0.834 109.489 108.800 -0.243 0.000 2.509 61 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 61 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 61 G C 1.004 175.865 174.900 -0.065 0.000 1.124 61 G CA 0.257 45.313 45.100 -0.073 0.000 0.776 61 G HN 0.793 nan 8.290 nan 0.000 0.547 62 E N -0.039 120.092 120.200 -0.115 0.000 2.058 62 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 62 E C 1.516 178.100 176.600 -0.027 0.000 0.997 62 E CA 0.540 56.897 56.400 -0.070 0.000 0.801 62 E CB -0.386 29.258 29.700 -0.093 0.000 0.746 62 E HN 0.359 nan 8.360 nan 0.000 0.450 63 C N 1.248 120.548 119.300 -0.001 0.000 2.924 63 C HA -0.003 4.457 4.460 -0.000 0.000 0.355 63 C C 0.849 175.834 174.990 -0.009 0.000 1.330 63 C CA -0.146 58.886 59.018 0.024 0.000 2.007 63 C CB -0.322 27.467 27.740 0.081 0.000 2.504 63 C HN 0.317 nan 8.230 nan 0.000 0.751 64 K N 0.349 120.740 120.400 -0.015 0.000 2.450 64 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 64 K C 0.577 177.137 176.600 -0.067 0.000 0.953 64 K CA -0.552 55.717 56.287 -0.030 0.000 0.844 64 K CB 0.407 32.906 32.500 -0.001 0.000 1.103 64 K HN 0.601 nan 8.250 nan 0.000 0.429 65 L N 1.884 123.059 121.223 -0.080 0.000 2.054 65 L HA -0.445 3.895 4.340 -0.000 0.000 0.240 65 L C 2.267 179.071 176.870 -0.110 0.000 1.107 65 L CA 2.332 57.105 54.840 -0.112 0.000 0.833 65 L CB -1.081 40.944 42.059 -0.058 0.000 0.929 65 L HN 0.968 nan 8.230 nan 0.000 0.447 66 S N -0.605 115.067 115.700 -0.047 0.000 2.414 66 S HA -0.311 4.159 4.470 -0.000 0.000 0.241 66 S C 1.517 176.091 174.600 -0.042 0.000 1.079 66 S CA 2.066 60.248 58.200 -0.029 0.000 1.087 66 S CB -0.837 62.367 63.200 0.007 0.000 0.927 66 S HN 0.494 nan 8.310 nan 0.000 0.456 67 D N 1.160 121.534 120.400 -0.043 0.000 2.149 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 67 D C 1.884 178.152 176.300 -0.053 0.000 0.972 67 D CA 1.199 55.185 54.000 -0.022 0.000 0.835 67 D CB -0.969 39.837 40.800 0.010 0.000 0.966 67 D HN 0.544 nan 8.370 nan 0.000 0.476 68 C N 0.661 119.836 119.300 -0.210 0.000 2.485 68 C HA 0.234 4.694 4.460 -0.000 0.000 0.283 68 C C 1.953 176.758 174.990 -0.308 0.000 1.478 68 C CA 0.278 58.977 59.018 -0.531 0.000 1.741 68 C CB -1.441 25.464 27.740 -1.392 0.000 1.675 68 C HN 0.556 nan 8.230 nan 0.000 0.573 69 G N 1.588 110.309 108.800 -0.131 0.000 2.180 69 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 69 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 69 G C 0.125 174.983 174.900 -0.071 0.000 0.989 69 G CA 0.471 45.539 45.100 -0.053 0.000 0.692 69 G HN 0.852 nan 8.290 nan 0.000 0.526 70 I N 0.514 120.994 120.570 -0.150 0.000 2.379 70 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 70 I C 0.780 176.861 176.117 -0.060 0.000 1.063 70 I CA 0.001 61.233 61.300 -0.112 0.000 1.351 70 I CB 0.263 38.156 38.000 -0.178 0.000 1.410 70 I HN 0.174 nan 8.210 nan 0.000 0.505 71 T N 2.809 117.347 114.554 -0.027 0.000 2.675 71 T HA 0.365 4.715 4.350 -0.000 0.000 0.241 71 T C 0.239 174.938 174.700 -0.003 0.000 0.949 71 T CA -0.809 61.287 62.100 -0.008 0.000 1.077 71 T CB -0.067 68.802 68.868 0.002 0.000 1.797 71 T HN 0.628 nan 8.240 nan 0.000 0.551 72 N N 0.022 118.726 118.700 0.007 0.000 2.503 72 N HA 0.479 5.219 4.740 -0.000 0.000 0.267 72 N C 1.277 176.787 175.510 0.000 0.000 1.214 72 N CA 0.687 53.740 53.050 0.006 0.000 0.959 72 N CB 0.355 38.850 38.487 0.014 0.000 1.142 72 N HN 1.137 nan 8.380 nan 0.000 0.455 73 G N 0.053 108.849 108.800 -0.006 0.000 2.320 73 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 73 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 73 G C -0.232 174.661 174.900 -0.011 0.000 1.033 73 G CA 0.069 45.165 45.100 -0.007 0.000 0.620 73 G HN 0.626 nan 8.290 nan 0.000 0.517 74 D N 0.654 121.047 120.400 -0.010 0.000 2.506 74 D HA 0.398 5.038 4.640 -0.000 0.000 0.234 74 D C 0.801 177.086 176.300 -0.024 0.000 1.143 74 D CA 0.405 54.400 54.000 -0.009 0.000 0.871 74 D CB 0.427 41.220 40.800 -0.011 0.000 1.190 74 D HN 0.453 nan 8.370 nan 0.000 0.459 75 R N 2.874 123.365 120.500 -0.014 0.000 2.360 75 R HA 0.342 4.682 4.340 -0.000 0.000 0.318 75 R C -1.002 175.288 176.300 -0.016 0.000 0.950 75 R CA -0.648 55.433 56.100 -0.031 0.000 0.837 75 R CB 0.438 30.724 30.300 -0.024 0.000 1.165 75 R HN 0.395 nan 8.270 nan 0.000 0.458 76 L N 3.726 124.925 121.223 -0.039 0.000 2.264 76 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 76 L C -0.008 176.857 176.870 -0.008 0.000 1.044 76 L CA -0.454 54.383 54.840 -0.004 0.000 0.807 76 L CB 1.598 43.650 42.059 -0.013 0.000 1.192 76 L HN 0.565 nan 8.230 nan 0.000 0.425 77 E N 3.491 123.707 120.200 0.026 0.000 2.109 77 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 77 E C -0.713 175.933 176.600 0.078 0.000 0.954 77 E CA -0.545 55.856 56.400 0.001 0.000 0.779 77 E CB 1.260 30.938 29.700 -0.037 0.000 1.093 77 E HN 0.447 nan 8.360 nan 0.000 0.401 78 I N 5.621 126.264 120.570 0.123 0.000 2.416 78 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 78 I C 0.438 176.801 176.117 0.410 0.000 1.051 78 I CA -0.278 61.170 61.300 0.247 0.000 1.375 78 I CB 0.440 38.591 38.000 0.251 0.000 1.407 78 I HN 0.389 nan 8.210 nan 0.000 0.516 79 L N 0.000 121.496 121.223 0.455 0.000 0.000 79 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 79 L CA 0.000 55.189 54.840 0.582 0.000 0.000 79 L CB 0.000 42.314 42.059 0.425 0.000 0.000 79 L HN 0.000 nan 8.230 nan 0.000 0.000