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 3i5j_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.071 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.221 63.200 0.036 0.000 0.593 3 A N 1.413 124.265 122.820 0.054 0.000 2.531 3 A HA 0.594 4.914 4.320 -0.000 0.000 0.236 3 A C -0.408 177.247 177.584 0.119 0.000 1.062 3 A CA 0.360 52.434 52.037 0.062 0.000 0.760 3 A CB -0.100 18.909 19.000 0.014 0.000 0.995 3 A HN 1.343 nan 8.150 nan 0.000 0.501 4 F N 4.850 124.768 119.950 -0.054 0.000 2.828 4 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 4 F C -2.509 173.242 175.800 -0.081 0.000 1.200 4 F CA -2.132 55.831 58.000 -0.062 0.000 1.062 4 F CB 2.325 41.288 39.000 -0.061 0.000 1.351 4 F HN 0.377 nan 8.300 nan 0.000 0.504 5 P HA 0.274 nan 4.420 nan 0.000 0.281 5 P C -0.999 176.111 177.300 -0.316 0.000 1.252 5 P CA -0.001 62.938 63.100 -0.270 0.000 0.778 5 P CB 1.795 33.309 31.700 -0.310 0.000 0.895 6 V N 1.025 120.825 119.914 -0.189 0.000 3.074 6 V HA 0.587 4.706 4.120 -0.000 0.000 0.314 6 V C -0.678 175.223 176.094 -0.321 0.000 1.117 6 V CA -1.044 61.159 62.300 -0.162 0.000 1.014 6 V CB 1.614 33.473 31.823 0.060 0.000 1.057 6 V HN 0.449 nan 8.190 nan 0.000 0.438 7 H N 1.111 120.170 119.070 -0.018 0.000 2.504 7 H HA 0.836 5.392 4.556 -0.000 0.000 0.322 7 H C 0.071 175.380 175.328 -0.031 0.000 1.055 7 H CA 0.416 56.437 56.048 -0.046 0.000 1.231 7 H CB 1.663 31.379 29.762 -0.076 0.000 1.417 7 H HN 1.178 nan 8.280 nan 0.000 0.472 8 A N 2.582 125.445 122.820 0.073 0.000 2.343 8 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 8 A C -0.645 176.978 177.584 0.065 0.000 1.104 8 A CA -0.687 51.393 52.037 0.072 0.000 0.768 8 A CB 0.815 19.875 19.000 0.101 0.000 1.213 8 A HN 0.759 nan 8.150 nan 0.000 0.456 9 A N 2.151 125.007 122.820 0.060 0.000 2.253 9 A HA 0.628 4.948 4.320 -0.000 0.000 0.316 9 A C -0.743 176.925 177.584 0.140 0.000 1.327 9 A CA -0.327 51.754 52.037 0.073 0.000 0.917 9 A CB -0.111 18.918 19.000 0.049 0.000 1.162 9 A HN 0.941 nan 8.150 nan 0.000 0.535 10 F N 1.974 121.950 119.950 0.042 0.000 2.396 10 F HA 0.292 4.819 4.527 -0.000 0.000 0.343 10 F C 0.925 176.783 175.800 0.097 0.000 1.104 10 F CA -0.300 57.742 58.000 0.071 0.000 1.161 10 F CB 0.866 39.915 39.000 0.083 0.000 1.146 10 F HN 0.724 nan 8.300 nan 0.000 0.522 11 E N 5.724 125.839 120.200 -0.142 0.000 2.585 11 E HA -0.049 4.301 4.350 -0.000 0.000 0.252 11 E C 0.121 176.907 176.600 0.310 0.000 0.981 11 E CA 0.794 57.242 56.400 0.079 0.000 0.943 11 E CB 0.128 29.846 29.700 0.029 0.000 0.923 11 E HN 0.786 nan 8.360 nan 0.000 0.486 12 K N 1.539 122.073 120.400 0.222 0.000 3.573 12 K HA -0.178 4.142 4.320 -0.000 0.000 0.280 12 K C -0.138 176.594 176.600 0.220 0.000 1.257 12 K CA 0.987 57.392 56.287 0.198 0.000 0.990 12 K CB -0.958 31.652 32.500 0.184 0.000 1.297 12 K HN 0.615 nan 8.250 nan 0.000 0.488 13 D N 0.109 120.669 120.400 0.266 0.000 2.371 13 D HA 0.131 4.771 4.640 -0.000 0.000 0.242 13 D C 0.851 177.292 176.300 0.236 0.000 1.218 13 D CA -0.068 54.084 54.000 0.254 0.000 0.945 13 D CB 0.423 41.358 40.800 0.225 0.000 1.137 13 D HN 0.119 nan 8.370 nan 0.000 0.464 14 F N 0.068 120.068 119.950 0.084 0.000 2.704 14 F HA 0.298 4.825 4.527 0.000 0.000 0.304 14 F C -0.052 175.783 175.800 0.059 0.000 1.094 14 F CA -0.472 57.566 58.000 0.065 0.000 1.275 14 F CB -0.041 38.987 39.000 0.046 0.000 1.073 14 F HN 0.211 nan 8.300 nan 0.000 0.586 15 L N -0.976 119.746 121.223 -0.834 0.000 2.389 15 L HA 0.872 5.212 4.340 -0.000 0.000 0.249 15 L C -1.433 175.249 176.870 -0.313 0.000 1.083 15 L CA -1.382 53.043 54.840 -0.692 0.000 0.876 15 L CB 2.012 43.412 42.059 -1.099 0.000 1.489 15 L HN -0.280 nan 8.230 nan 0.000 0.412 16 V N 0.937 120.712 119.914 -0.231 0.000 2.472 16 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 16 V C -0.360 175.677 176.094 -0.095 0.000 1.037 16 V CA -0.292 61.931 62.300 -0.128 0.000 0.908 16 V CB 1.262 33.004 31.823 -0.134 0.000 0.985 16 V HN 0.787 nan 8.190 nan 0.000 0.454 17 Q N 2.083 121.866 119.800 -0.029 0.000 2.394 17 Q HA 0.546 4.886 4.340 -0.000 0.000 0.273 17 Q C -1.100 174.915 176.000 0.026 0.000 1.089 17 Q CA -1.088 54.704 55.803 -0.018 0.000 0.812 17 Q CB 2.896 31.604 28.738 -0.051 0.000 1.353 17 Q HN 0.674 nan 8.270 nan 0.000 0.438 18 L N 2.467 123.700 121.223 0.016 0.000 2.433 18 L HA 0.252 4.592 4.340 -0.000 0.000 0.275 18 L C -1.358 175.420 176.870 -0.154 0.000 1.128 18 L CA 0.333 55.125 54.840 -0.081 0.000 0.875 18 L CB 0.454 42.472 42.059 -0.068 0.000 1.171 18 L HN 0.344 nan 8.230 nan 0.000 0.463 19 V N 5.893 125.721 119.914 -0.142 0.000 2.588 19 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 19 V C -0.346 175.709 176.094 -0.065 0.000 1.042 19 V CA -0.783 61.459 62.300 -0.097 0.000 0.877 19 V CB 1.917 33.740 31.823 0.000 0.000 0.996 19 V HN 0.459 nan 8.190 nan 0.000 0.425 20 V N 6.115 126.004 119.914 -0.042 0.000 2.348 20 V HA 0.383 4.503 4.120 -0.000 0.000 0.270 20 V C 0.315 176.427 176.094 0.030 0.000 1.037 20 V CA -0.186 62.103 62.300 -0.017 0.000 0.872 20 V CB 1.340 33.146 31.823 -0.029 0.000 1.002 20 V HN 0.761 nan 8.190 nan 0.000 0.464 21 V N 1.817 121.777 119.914 0.077 0.000 3.438 21 V HA 0.677 4.797 4.120 -0.000 0.000 0.298 21 V C -0.183 175.961 176.094 0.082 0.000 1.148 21 V CA -0.738 61.603 62.300 0.069 0.000 0.994 21 V CB 1.890 33.748 31.823 0.058 0.000 1.236 21 V HN 0.712 nan 8.190 nan 0.000 0.455 22 D N -0.781 119.631 120.400 0.020 0.000 2.252 22 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 22 D C 0.577 176.834 176.300 -0.072 0.000 1.009 22 D CA -0.629 53.374 54.000 0.006 0.000 0.870 22 D CB 2.306 43.097 40.800 -0.015 0.000 1.251 22 D HN 0.529 nan 8.370 nan 0.000 0.460 23 L N 3.796 124.985 121.223 -0.055 0.000 2.127 23 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 23 L C 1.230 177.995 176.870 -0.174 0.000 1.089 23 L CA 1.705 56.448 54.840 -0.162 0.000 0.757 23 L CB -0.565 41.464 42.059 -0.051 0.000 0.899 23 L HN 0.391 nan 8.230 nan 0.000 0.434 24 N N -0.772 117.863 118.700 -0.108 0.000 2.270 24 N HA 0.030 4.770 4.740 -0.000 0.000 0.198 24 N C -0.320 175.132 175.510 -0.097 0.000 1.117 24 N CA 0.001 52.993 53.050 -0.096 0.000 0.845 24 N CB -0.235 38.216 38.487 -0.060 0.000 0.980 24 N HN 0.259 nan 8.380 nan 0.000 0.486 25 D N 0.708 121.040 120.400 -0.113 0.000 2.425 25 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 25 D C 0.533 176.769 176.300 -0.107 0.000 1.147 25 D CA 0.217 54.160 54.000 -0.096 0.000 0.879 25 D CB 0.715 41.459 40.800 -0.094 0.000 1.179 25 D HN 0.193 nan 8.370 nan 0.000 0.456 26 S N 2.793 118.449 115.700 -0.074 0.000 2.589 26 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 26 S C 1.535 176.095 174.600 -0.066 0.000 1.342 26 S CA -0.611 57.549 58.200 -0.067 0.000 1.005 26 S CB 0.854 64.030 63.200 -0.040 0.000 0.909 26 S HN 0.326 nan 8.310 nan 0.000 0.555 27 M N 1.000 120.565 119.600 -0.059 0.000 2.229 27 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 27 M C 1.302 177.591 176.300 -0.018 0.000 1.063 27 M CA 1.157 56.433 55.300 -0.041 0.000 1.114 27 M CB -1.644 30.955 32.600 -0.002 0.000 1.387 27 M HN 0.699 nan 8.290 nan 0.000 0.420 28 D N 0.522 120.914 120.400 -0.015 0.000 2.123 28 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 28 D C 2.109 178.409 176.300 0.001 0.000 0.992 28 D CA 1.294 55.290 54.000 -0.007 0.000 0.833 28 D CB -0.182 40.616 40.800 -0.003 0.000 0.954 28 D HN 0.484 nan 8.370 nan 0.000 0.455 29 Q N -0.066 119.729 119.800 -0.008 0.000 2.123 29 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 29 Q C 2.415 178.420 176.000 0.009 0.000 0.966 29 Q CA 0.532 56.334 55.803 -0.001 0.000 0.845 29 Q CB 0.191 28.919 28.738 -0.016 0.000 0.907 29 Q HN 0.128 nan 8.270 nan 0.000 0.439 30 V N 1.104 121.015 119.914 -0.005 0.000 2.332 30 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 30 V C 2.245 178.371 176.094 0.054 0.000 1.055 30 V CA 1.923 64.231 62.300 0.014 0.000 1.038 30 V CB -1.014 30.799 31.823 -0.016 0.000 0.651 30 V HN 0.392 nan 8.190 nan 0.000 0.450 31 A N -0.341 122.505 122.820 0.042 0.000 1.930 31 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 31 A C 2.175 179.838 177.584 0.131 0.000 1.175 31 A CA 1.754 53.831 52.037 0.067 0.000 0.627 31 A CB -0.468 18.528 19.000 -0.006 0.000 0.815 31 A HN 0.519 nan 8.150 nan 0.000 0.443 32 E N 0.443 120.700 120.200 0.094 0.000 2.058 32 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 32 E C 1.918 178.599 176.600 0.135 0.000 0.997 32 E CA 1.851 58.315 56.400 0.107 0.000 0.801 32 E CB -0.189 29.553 29.700 0.069 0.000 0.746 32 E HN 0.619 nan 8.360 nan 0.000 0.450 33 K N -0.711 119.759 120.400 0.117 0.000 2.211 33 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 33 K C 1.999 178.743 176.600 0.240 0.000 1.050 33 K CA 0.948 57.314 56.287 0.132 0.000 0.945 33 K CB 0.142 32.693 32.500 0.085 0.000 0.732 33 K HN 0.033 nan 8.250 nan 0.000 0.451 34 V N 1.040 121.093 119.914 0.233 0.000 2.302 34 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 34 V C 2.276 178.510 176.094 0.233 0.000 1.036 34 V CA 1.811 64.281 62.300 0.284 0.000 1.020 34 V CB -0.522 31.480 31.823 0.297 0.000 0.657 34 V HN 0.296 nan 8.190 nan 0.000 0.453 35 A N -0.641 122.297 122.820 0.198 0.000 1.958 35 A HA -0.347 3.973 4.320 -0.000 0.000 0.221 35 A C 2.134 179.640 177.584 -0.130 0.000 1.178 35 A CA 2.427 54.397 52.037 -0.111 0.000 0.642 35 A CB -0.996 18.058 19.000 0.091 0.000 0.816 35 A HN 0.700 nan 8.150 nan 0.000 0.453 36 Y N -0.028 120.207 120.300 -0.109 0.000 2.241 36 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 36 Y C 2.012 177.740 175.900 -0.285 0.000 1.166 36 Y CA 2.344 60.315 58.100 -0.216 0.000 1.203 36 Y CB -0.124 38.152 38.460 -0.307 0.000 0.977 36 Y HN 0.526 nan 8.280 nan 0.000 0.529 37 H N -2.042 117.063 119.070 0.059 0.000 2.505 37 H HA 0.220 4.775 4.556 -0.000 0.000 0.289 37 H C 0.711 175.982 175.328 -0.094 0.000 1.052 37 H CA 0.615 56.682 56.048 0.031 0.000 1.156 37 H CB 0.059 29.901 29.762 0.133 0.000 1.507 37 H HN 0.432 nan 8.280 nan 0.000 0.548 38 C N -1.139 118.067 119.300 -0.156 0.000 3.108 38 C HA 0.125 4.585 4.460 -0.000 0.000 0.459 38 C C 0.936 175.747 174.990 -0.300 0.000 1.439 38 C CA -0.211 58.659 59.018 -0.247 0.000 2.376 38 C CB 0.302 27.727 27.740 -0.525 0.000 2.844 38 C HN 0.025 nan 8.230 nan 0.000 0.516 39 V N 4.126 123.784 119.914 -0.426 0.000 2.529 39 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 39 V C 0.416 176.400 176.094 -0.184 0.000 1.028 39 V CA 1.164 63.295 62.300 -0.281 0.000 1.074 39 V CB 0.211 31.898 31.823 -0.227 0.000 0.958 39 V HN 0.678 nan 8.190 nan 0.000 0.481 40 N N 3.222 121.854 118.700 -0.113 0.000 2.948 40 N HA -0.170 4.570 4.740 -0.000 0.000 0.239 40 N C 1.115 176.569 175.510 -0.094 0.000 0.954 40 N CA 1.567 54.562 53.050 -0.091 0.000 0.941 40 N CB -0.508 37.919 38.487 -0.099 0.000 1.101 40 N HN 0.763 nan 8.380 nan 0.000 0.579 41 R N 0.122 120.566 120.500 -0.093 0.000 2.125 41 R HA 0.292 4.631 4.340 -0.000 0.000 0.195 41 R C 1.356 177.648 176.300 -0.015 0.000 1.138 41 R CA 0.387 56.452 56.100 -0.059 0.000 1.123 41 R CB 0.277 30.542 30.300 -0.059 0.000 1.049 41 R HN 0.022 nan 8.270 nan 0.000 0.503 42 R N -0.030 120.473 120.500 0.005 0.000 2.531 42 R HA 0.311 4.651 4.340 -0.000 0.000 0.316 42 R C -0.792 175.543 176.300 0.058 0.000 0.955 42 R CA 0.027 56.160 56.100 0.055 0.000 1.120 42 R CB 2.004 32.397 30.300 0.155 0.000 1.361 42 R HN -0.078 nan 8.270 nan 0.000 0.534 43 V N 1.217 121.143 119.914 0.020 0.000 2.623 43 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 43 V C -0.323 175.783 176.094 0.020 0.000 1.054 43 V CA -1.224 61.104 62.300 0.046 0.000 0.882 43 V CB 1.694 33.549 31.823 0.054 0.000 1.002 43 V HN 0.209 nan 8.190 nan 0.000 0.424 44 A N 7.367 130.209 122.820 0.036 0.000 2.425 44 A HA 0.722 5.042 4.320 -0.000 0.000 0.249 44 A C -1.892 175.705 177.584 0.021 0.000 1.084 44 A CA -0.882 51.163 52.037 0.014 0.000 0.781 44 A CB -0.100 18.903 19.000 0.006 0.000 1.019 44 A HN 0.655 nan 8.150 nan 0.000 0.490 45 P HA 0.473 nan 4.420 nan 0.000 0.272 45 P C -0.757 176.538 177.300 -0.008 0.000 1.240 45 P CA -0.175 62.944 63.100 0.031 0.000 0.791 45 P CB 0.574 32.286 31.700 0.022 0.000 0.978 46 R N -1.388 119.100 120.500 -0.021 0.000 2.690 46 R HA 0.433 4.773 4.340 -0.000 0.000 0.269 46 R C -0.792 175.468 176.300 -0.066 0.000 1.037 46 R CA -1.036 54.996 56.100 -0.113 0.000 0.877 46 R CB 0.681 30.804 30.300 -0.295 0.000 1.255 46 R HN 0.167 nan 8.270 nan 0.000 0.467 47 E N 0.615 120.781 120.200 -0.056 0.000 2.408 47 E HA 0.458 4.808 4.350 -0.000 0.000 0.259 47 E C 0.528 177.137 176.600 0.015 0.000 1.110 47 E CA 1.101 57.505 56.400 0.007 0.000 0.929 47 E CB 1.170 30.869 29.700 -0.001 0.000 0.971 47 E HN 0.884 nan 8.360 nan 0.000 0.438 48 G N -0.439 108.441 108.800 0.135 0.000 2.392 48 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.677 48 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.677 48 G C -1.280 173.826 174.900 0.343 0.000 1.334 48 G CA -0.729 44.517 45.100 0.244 0.000 0.961 48 G HN 0.357 nan 8.290 nan 0.000 0.616 49 V N 1.738 121.810 119.914 0.263 0.000 2.427 49 V HA 0.588 4.708 4.120 -0.000 0.000 0.286 49 V C 0.955 177.013 176.094 -0.059 0.000 1.034 49 V CA -0.394 61.972 62.300 0.110 0.000 0.893 49 V CB 1.409 33.265 31.823 0.056 0.000 0.982 49 V HN 0.686 nan 8.190 nan 0.000 0.452 50 M N 6.079 125.531 119.600 -0.247 0.000 2.235 50 M HA 0.537 5.017 4.480 -0.000 0.000 0.351 50 M C -0.149 175.992 176.300 -0.265 0.000 1.178 50 M CA -0.160 54.814 55.300 -0.544 0.000 1.143 50 M CB 0.768 33.050 32.600 -0.531 0.000 1.530 50 M HN 0.449 nan 8.290 nan 0.000 0.461 51 R N 1.425 121.768 120.500 -0.263 0.000 2.854 51 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 51 R C -1.437 174.805 176.300 -0.097 0.000 0.994 51 R CA -0.943 55.084 56.100 -0.122 0.000 0.945 51 R CB 1.974 32.225 30.300 -0.081 0.000 1.194 51 R HN 0.516 nan 8.270 nan 0.000 0.476 52 V N 2.637 122.555 119.914 0.007 0.000 2.487 52 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 52 V C 0.080 176.280 176.094 0.176 0.000 1.028 52 V CA -0.834 61.519 62.300 0.089 0.000 0.860 52 V CB 1.838 33.742 31.823 0.136 0.000 0.991 52 V HN 0.719 nan 8.190 nan 0.000 0.427 53 R N 3.013 123.582 120.500 0.115 0.000 2.867 53 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 53 R C -0.946 175.432 176.300 0.130 0.000 1.014 53 R CA -1.107 54.992 56.100 -0.001 0.000 0.946 53 R CB 2.025 32.263 30.300 -0.103 0.000 1.208 53 R HN 0.463 nan 8.270 nan 0.000 0.477 54 K N 1.451 121.884 120.400 0.054 0.000 2.355 54 K HA -0.000 4.320 4.320 -0.000 0.000 0.270 54 K C 0.098 176.772 176.600 0.124 0.000 1.003 54 K CA -0.211 56.180 56.287 0.173 0.000 0.957 54 K CB 0.339 32.922 32.500 0.137 0.000 0.939 54 K HN 0.522 nan 8.250 nan 0.000 0.482 55 H N 3.310 122.416 119.070 0.061 0.000 3.094 55 H HA -0.107 4.449 4.556 -0.000 0.000 0.320 55 H C 0.260 175.593 175.328 0.009 0.000 1.000 55 H CA 0.735 56.803 56.048 0.033 0.000 1.413 55 H CB 0.363 30.149 29.762 0.041 0.000 1.405 55 H HN 0.566 nan 8.280 nan 0.000 0.586 56 R N 1.400 121.666 120.500 -0.390 0.000 4.010 56 R HA -0.200 4.140 4.340 -0.000 0.000 0.409 56 R C 0.402 176.606 176.300 -0.159 0.000 1.120 56 R CA 0.886 56.788 56.100 -0.330 0.000 1.244 56 R CB -2.241 27.827 30.300 -0.386 0.000 1.799 56 R HN 0.490 nan 8.270 nan 0.000 0.559 57 S N 0.021 115.653 115.700 -0.114 0.000 2.580 57 S HA 0.134 4.604 4.470 -0.000 0.000 0.261 57 S C 1.682 176.219 174.600 -0.105 0.000 1.366 57 S CA 0.809 58.945 58.200 -0.108 0.000 0.996 57 S CB 0.905 64.021 63.200 -0.140 0.000 0.902 57 S HN 0.489 nan 8.310 nan 0.000 0.566 58 T N -1.107 113.384 114.554 -0.104 0.000 2.990 58 T HA 0.264 4.614 4.350 -0.000 0.000 0.249 58 T C 0.089 174.723 174.700 -0.110 0.000 1.039 58 T CA -0.143 61.903 62.100 -0.090 0.000 1.036 58 T CB 0.010 68.836 68.868 -0.070 0.000 0.994 58 T HN 0.339 nan 8.240 nan 0.000 0.489 59 E N 1.454 121.561 120.200 -0.154 0.000 2.259 59 E HA 0.535 4.885 4.350 -0.000 0.000 0.281 59 E C -0.604 175.834 176.600 -0.269 0.000 1.027 59 E CA -0.319 55.964 56.400 -0.195 0.000 0.838 59 E CB 0.831 30.393 29.700 -0.229 0.000 1.066 59 E HN 0.423 nan 8.360 nan 0.000 0.401 60 L N 3.411 124.515 121.223 -0.197 0.000 2.375 60 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 60 L C 0.040 176.789 176.870 -0.201 0.000 1.107 60 L CA -0.556 54.179 54.840 -0.175 0.000 0.806 60 L CB 0.410 42.425 42.059 -0.074 0.000 1.146 60 L HN 0.454 nan 8.230 nan 0.000 0.447 61 F N 1.919 121.852 119.950 -0.027 0.000 2.429 61 F HA 0.252 4.779 4.527 -0.000 0.000 0.348 61 F C -1.583 174.200 175.800 -0.029 0.000 1.109 61 F CA -1.675 56.309 58.000 -0.027 0.000 1.232 61 F CB 0.176 39.158 39.000 -0.030 0.000 1.157 61 F HN 0.250 nan 8.300 nan 0.000 0.564 62 P HA 0.070 nan 4.420 nan 0.000 0.268 62 P C 0.470 177.809 177.300 0.064 0.000 1.208 62 P CA -0.106 63.042 63.100 0.081 0.000 0.777 62 P CB 0.610 32.345 31.700 0.058 0.000 0.875 63 R N 1.454 121.974 120.500 0.033 0.000 2.105 63 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 63 R C 0.903 177.204 176.300 0.003 0.000 1.135 63 R CA 1.598 57.707 56.100 0.016 0.000 0.967 63 R CB -0.461 29.843 30.300 0.008 0.000 0.861 63 R HN 0.559 nan 8.270 nan 0.000 0.442 64 D N 0.270 120.671 120.400 0.002 0.000 2.289 64 D HA -0.048 4.591 4.640 -0.000 0.000 0.207 64 D C 1.106 177.391 176.300 -0.025 0.000 0.966 64 D CA 0.179 54.172 54.000 -0.011 0.000 0.868 64 D CB -0.015 40.781 40.800 -0.007 0.000 0.943 64 D HN 0.149 nan 8.370 nan 0.000 0.514 65 M N 1.927 121.516 119.600 -0.018 0.000 2.245 65 M HA -0.028 4.452 4.480 -0.000 0.000 0.335 65 M C 0.356 176.597 176.300 -0.099 0.000 1.155 65 M CA 0.441 55.715 55.300 -0.045 0.000 1.055 65 M CB 0.631 33.221 32.600 -0.015 0.000 1.670 65 M HN -0.029 nan 8.290 nan 0.000 0.447 66 T N 1.885 116.362 114.554 -0.127 0.000 2.918 66 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 66 T C 1.112 175.649 174.700 -0.271 0.000 1.001 66 T CA -0.424 61.574 62.100 -0.170 0.000 1.041 66 T CB 0.775 69.559 68.868 -0.141 0.000 1.028 66 T HN 0.726 nan 8.240 nan 0.000 0.511 67 I N 0.493 120.855 120.570 -0.346 0.000 2.335 67 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 67 I C 2.530 178.368 176.117 -0.464 0.000 1.129 67 I CA 1.670 62.659 61.300 -0.519 0.000 1.402 67 I CB -1.226 36.309 38.000 -0.776 0.000 1.069 67 I HN 0.713 nan 8.210 nan 0.000 0.424 68 A N 0.990 123.606 122.820 -0.340 0.000 1.873 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 68 A C 2.237 179.726 177.584 -0.160 0.000 1.186 68 A CA 1.821 53.720 52.037 -0.231 0.000 0.616 68 A CB -0.864 18.044 19.000 -0.153 0.000 0.823 68 A HN 0.628 nan 8.150 nan 0.000 0.442 69 E N 0.354 120.466 120.200 -0.147 0.000 2.478 69 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 69 E C 1.929 178.466 176.600 -0.105 0.000 1.046 69 E CA 0.825 57.166 56.400 -0.098 0.000 0.870 69 E CB -0.098 29.556 29.700 -0.077 0.000 0.818 69 E HN 0.791 nan 8.360 nan 0.000 0.527 70 S N -0.797 114.785 115.700 -0.197 0.000 2.501 70 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 70 S C 1.816 176.363 174.600 -0.089 0.000 0.997 70 S CA 0.424 58.478 58.200 -0.243 0.000 0.919 70 S CB 0.218 63.037 63.200 -0.635 0.000 0.778 70 S HN 0.321 nan 8.310 nan 0.000 0.523 71 G N 1.150 109.909 108.800 -0.068 0.000 2.175 71 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 71 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 71 G C 0.026 174.955 174.900 0.048 0.000 0.979 71 G CA 0.499 45.605 45.100 0.010 0.000 0.663 71 G HN 0.579 nan 8.290 nan 0.000 0.533 72 L N 0.597 121.821 121.223 0.002 0.000 2.483 72 L HA 0.215 4.555 4.340 -0.000 0.000 0.276 72 L C 0.673 177.715 176.870 0.287 0.000 1.213 72 L CA -0.329 54.587 54.840 0.126 0.000 0.843 72 L CB 0.267 42.378 42.059 0.086 0.000 1.107 72 L HN 0.155 nan 8.230 nan 0.000 0.487 73 N N 2.518 121.364 118.700 0.243 0.000 2.489 73 N HA 0.434 5.174 4.740 -0.000 0.000 0.284 73 N C -2.457 173.061 175.510 0.012 0.000 1.158 73 N CA -1.565 51.587 53.050 0.170 0.000 0.965 73 N CB 0.965 39.497 38.487 0.075 0.000 1.195 73 N HN 0.238 nan 8.380 nan 0.000 0.506 74 P HA 0.028 nan 4.420 nan 0.000 0.269 74 P C 0.554 177.658 177.300 -0.328 0.000 1.215 74 P CA 0.652 63.290 63.100 -0.770 0.000 0.780 74 P CB 0.257 31.541 31.700 -0.692 0.000 0.898 75 T N -2.471 111.897 114.554 -0.310 0.000 7.578 75 T HA -0.263 4.087 4.350 -0.000 0.000 0.299 75 T C 0.209 174.975 174.700 0.110 0.000 2.097 75 T CA 1.158 63.209 62.100 -0.082 0.000 3.248 75 T CB -2.420 66.458 68.868 0.016 0.000 2.014 75 T HN 0.557 nan 8.240 nan 0.000 1.198 76 E N 0.433 120.666 120.200 0.056 0.000 2.408 76 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 76 E C 0.259 176.943 176.600 0.141 0.000 1.110 76 E CA -0.173 56.295 56.400 0.113 0.000 0.929 76 E CB 0.975 30.750 29.700 0.126 0.000 0.971 76 E HN 0.366 nan 8.360 nan 0.000 0.438 77 V N 3.764 123.754 119.914 0.127 0.000 2.407 77 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 77 V C 0.289 176.469 176.094 0.144 0.000 1.037 77 V CA -0.337 62.015 62.300 0.086 0.000 0.900 77 V CB 0.292 32.063 31.823 -0.086 0.000 0.983 77 V HN 0.436 nan 8.190 nan 0.000 0.459 78 I N 0.674 121.322 120.570 0.130 0.000 2.693 78 I HA 0.754 4.924 4.170 -0.000 0.000 0.303 78 I C -0.885 175.316 176.117 0.140 0.000 1.025 78 I CA -0.763 60.637 61.300 0.167 0.000 1.086 78 I CB 2.185 40.282 38.000 0.162 0.000 1.268 78 I HN 0.317 nan 8.210 nan 0.000 0.440 79 D N 3.726 124.212 120.400 0.143 0.000 2.185 79 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 79 D C -0.699 175.602 176.300 0.002 0.000 1.027 79 D CA -0.246 53.807 54.000 0.089 0.000 0.861 79 D CB 2.819 43.671 40.800 0.087 0.000 1.202 79 D HN 0.302 nan 8.370 nan 0.000 0.453 80 V N 2.074 121.929 119.914 -0.098 0.000 2.409 80 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 80 V C 0.154 175.936 176.094 -0.521 0.000 1.020 80 V CA -0.577 61.556 62.300 -0.278 0.000 0.848 80 V CB 1.839 33.508 31.823 -0.257 0.000 0.990 80 V HN 0.285 nan 8.190 nan 0.000 0.430 81 V N 4.390 124.042 119.914 -0.438 0.000 3.130 81 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 81 V C -1.256 174.605 176.094 -0.388 0.000 1.158 81 V CA -0.741 61.375 62.300 -0.307 0.000 1.029 81 V CB 2.770 34.517 31.823 -0.127 0.000 1.057 81 V HN 0.673 nan 8.190 nan 0.000 0.436 82 F N 1.261 121.139 119.950 -0.120 0.000 2.443 82 F HA 0.468 4.995 4.527 -0.000 0.000 0.335 82 F C 0.984 176.761 175.800 -0.038 0.000 1.104 82 F CA -0.447 57.516 58.000 -0.062 0.000 1.013 82 F CB 1.131 40.110 39.000 -0.035 0.000 1.136 82 F HN 0.488 nan 8.300 nan 0.000 0.470 83 E N 0.000 120.284 120.200 0.140 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.443 56.400 0.071 0.000 0.976 83 E CB 0.000 29.738 29.700 0.064 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440