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 3evs_1_C DATA FIRST_RESID 16 DATA SEQUENCE ILRcKcHHHc PEDSVNNIcS TDGYcFTMIE EDDSGMPVVT SGcLGLEGSD DATA SEQUENCE FQcRDTPIPH QRRSIEccTE RNEcNKDLHP TLPPL 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 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 17 L N 5.697 126.896 121.223 -0.039 0.000 2.317 17 L HA 0.630 4.970 4.340 -0.001 0.000 0.281 17 L C -0.197 176.658 176.870 -0.024 0.000 1.024 17 L CA -0.643 54.174 54.840 -0.039 0.000 0.810 17 L CB 1.606 43.629 42.059 -0.060 0.000 1.240 17 L HN 0.557 nan 8.230 nan 0.000 0.427 18 R N 2.252 122.740 120.500 -0.020 0.000 2.486 18 R HA 0.600 4.940 4.340 -0.001 0.000 0.286 18 R C -1.137 175.152 176.300 -0.018 0.000 0.999 18 R CA -0.320 55.771 56.100 -0.015 0.000 0.993 18 R CB 1.516 31.807 30.300 -0.014 0.000 1.084 18 R HN 0.570 nan 8.270 nan 0.000 0.487 19 c N 0.968 119.556 118.600 -0.020 0.000 2.994 19 c HA 0.473 5.043 4.570 -0.001 0.000 0.304 19 c C -0.568 173.495 174.090 -0.045 0.000 1.273 19 c CA -1.179 55.128 56.329 -0.036 0.000 1.537 19 c CB 2.106 44.591 42.510 -0.041 0.000 2.001 19 c HN 0.614 nan 8.230 nan 0.000 0.471 20 K N 0.906 121.271 120.400 -0.058 0.000 2.154 20 K HA 0.571 4.890 4.320 -0.001 0.000 0.264 20 K C -0.515 176.036 176.600 -0.081 0.000 1.008 20 K CA 0.174 56.433 56.287 -0.046 0.000 0.937 20 K CB 0.999 33.484 32.500 -0.024 0.000 1.002 20 K HN 1.007 nan 8.250 nan 0.000 0.469 21 c N 2.112 120.689 118.600 -0.040 0.000 2.607 21 c HA 0.543 5.113 4.570 -0.001 0.000 0.350 21 c C -0.311 173.780 174.090 0.002 0.000 1.101 21 c CA -1.155 55.132 56.329 -0.071 0.000 1.282 21 c CB 0.447 42.920 42.510 -0.062 0.000 1.825 21 c HN 0.914 nan 8.230 nan 0.000 0.460 22 H N 0.685 119.700 119.070 -0.091 0.000 2.651 22 H HA 0.690 5.245 4.556 -0.001 0.000 0.353 22 H C 0.374 175.660 175.328 -0.070 0.000 1.178 22 H CA 0.092 56.058 56.048 -0.137 0.000 1.224 22 H CB 0.683 30.303 29.762 -0.237 0.000 1.702 22 H HN 0.927 nan 8.280 nan 0.000 0.550 23 H N -0.749 118.351 119.070 0.050 0.000 1.452 23 H HA -0.203 4.353 4.556 -0.001 0.000 0.090 23 H C -0.089 175.190 175.328 -0.080 0.000 0.644 23 H CA 0.740 56.766 56.048 -0.037 0.000 1.901 23 H CB -1.393 28.427 29.762 0.097 0.000 2.257 23 H HN 0.901 nan 8.280 nan 0.000 0.961 24 H N 0.326 119.492 119.070 0.160 0.000 3.017 24 H HA 0.356 4.911 4.556 -0.001 0.000 0.276 24 H C 0.520 175.879 175.328 0.052 0.000 1.062 24 H CA 0.375 56.468 56.048 0.075 0.000 1.486 24 H CB 0.419 30.211 29.762 0.048 0.000 1.507 24 H HN 0.363 nan 8.280 nan 0.000 0.508 25 c N 5.821 124.498 118.600 0.128 0.000 2.771 25 c HA 0.462 5.031 4.570 -0.001 0.000 0.333 25 c C -1.988 172.146 174.090 0.073 0.000 1.267 25 c CA -1.675 54.705 56.329 0.084 0.000 1.721 25 c CB 1.543 44.079 42.510 0.044 0.000 2.222 25 c HN 0.660 nan 8.230 nan 0.000 0.485 26 P HA 0.236 nan 4.420 nan 0.000 0.275 26 P C -0.856 176.468 177.300 0.040 0.000 1.228 26 P CA 0.299 63.431 63.100 0.053 0.000 0.786 26 P CB 0.587 32.315 31.700 0.048 0.000 0.927 27 E N 1.917 122.139 120.200 0.037 0.000 2.325 27 E HA 0.080 4.430 4.350 -0.001 0.000 0.295 27 E C -0.288 176.326 176.600 0.023 0.000 1.461 27 E CA 0.188 56.605 56.400 0.028 0.000 1.698 27 E CB -0.458 29.258 29.700 0.027 0.000 1.496 27 E HN 0.404 nan 8.360 nan 0.000 0.474 28 D N -0.810 119.604 120.400 0.023 0.000 2.837 28 D HA 0.036 4.675 4.640 -0.001 0.000 0.340 28 D C -0.375 175.935 176.300 0.016 0.000 1.451 28 D CA -0.455 53.556 54.000 0.018 0.000 0.798 28 D CB -0.143 40.667 40.800 0.018 0.000 1.169 28 D HN 0.022 nan 8.370 nan 0.000 0.449 29 S N -0.567 115.142 115.700 0.016 0.000 2.305 29 S HA 0.295 4.765 4.470 -0.001 0.000 0.208 29 S C -0.342 174.265 174.600 0.012 0.000 0.797 29 S CA -0.673 57.535 58.200 0.014 0.000 1.007 29 S CB -0.134 63.076 63.200 0.016 0.000 1.334 29 S HN 0.285 nan 8.310 nan 0.000 0.380 30 V N 1.159 121.078 119.914 0.008 0.000 3.403 30 V HA 0.686 4.806 4.120 -0.001 0.000 0.305 30 V C 1.062 177.158 176.094 0.003 0.000 1.060 30 V CA 0.243 62.547 62.300 0.006 0.000 1.053 30 V CB 0.268 32.094 31.823 0.005 0.000 1.198 30 V HN 1.254 nan 8.190 nan 0.000 0.447 31 N N 0.235 118.935 118.700 0.001 0.000 2.850 31 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 31 N C 0.242 175.750 175.510 -0.003 0.000 1.060 31 N CA 0.774 53.822 53.050 -0.002 0.000 0.825 31 N CB -1.037 37.448 38.487 -0.003 0.000 1.132 31 N HN 1.020 nan 8.380 nan 0.000 0.564 32 N N -1.133 117.567 118.700 0.001 0.000 2.747 32 N HA -0.187 4.553 4.740 -0.001 0.000 0.249 32 N C -1.263 174.244 175.510 -0.004 0.000 1.107 32 N CA 1.489 54.541 53.050 0.002 0.000 0.707 32 N CB -0.748 37.742 38.487 0.004 0.000 1.054 32 N HN 0.391 nan 8.380 nan 0.000 0.555 33 I N 0.702 121.269 120.570 -0.004 0.000 2.533 33 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 33 I C 0.847 176.962 176.117 -0.003 0.000 1.056 33 I CA -0.587 60.709 61.300 -0.008 0.000 1.057 33 I CB 1.917 39.912 38.000 -0.008 0.000 1.240 33 I HN 0.195 nan 8.210 nan 0.000 0.423 34 c N 2.731 121.328 118.600 -0.005 0.000 2.614 34 c HA 0.891 5.461 4.570 -0.001 0.000 0.320 34 c C 0.211 174.303 174.090 0.005 0.000 1.200 34 c CA -0.567 55.765 56.329 0.006 0.000 1.700 34 c CB 1.289 43.809 42.510 0.017 0.000 2.275 34 c HN 0.749 nan 8.230 nan 0.000 0.492 35 S N 0.699 116.404 115.700 0.009 0.000 2.537 35 S HA 0.869 5.339 4.470 -0.001 0.000 0.301 35 S C -0.257 174.350 174.600 0.011 0.000 1.092 35 S CA -0.285 57.917 58.200 0.005 0.000 1.048 35 S CB 1.734 64.934 63.200 0.001 0.000 1.053 35 S HN 1.118 nan 8.310 nan 0.000 0.501 36 T N 0.129 114.685 114.554 0.003 0.000 2.792 36 T HA 0.362 4.711 4.350 -0.001 0.000 0.303 36 T C -1.041 173.646 174.700 -0.021 0.000 1.310 36 T CA -0.622 61.482 62.100 0.006 0.000 1.007 36 T CB 1.301 70.189 68.868 0.032 0.000 1.335 36 T HN 0.650 nan 8.240 nan 0.000 0.504 37 D N -0.079 120.308 120.400 -0.023 0.000 2.369 37 D HA 0.259 4.899 4.640 -0.001 0.000 0.211 37 D C 1.141 177.381 176.300 -0.100 0.000 1.077 37 D CA 0.282 54.251 54.000 -0.051 0.000 0.842 37 D CB 0.069 40.852 40.800 -0.029 0.000 0.947 37 D HN 0.555 nan 8.370 nan 0.000 0.509 38 G N -0.841 107.908 108.800 -0.084 0.000 2.754 38 G HA2 0.400 4.359 3.960 -0.001 0.000 0.210 38 G HA3 0.400 4.359 3.960 -0.001 0.000 0.210 38 G C -0.836 173.816 174.900 -0.414 0.000 2.092 38 G CA -0.266 44.741 45.100 -0.155 0.000 0.766 38 G HN 0.162 nan 8.290 nan 0.000 0.745 39 Y N -1.158 119.170 120.300 0.046 0.000 2.534 39 Y HA 0.470 5.019 4.550 -0.001 0.000 0.345 39 Y C -0.160 175.793 175.900 0.088 0.000 1.031 39 Y CA -1.135 56.999 58.100 0.057 0.000 1.022 39 Y CB 1.755 40.253 38.460 0.063 0.000 1.292 39 Y HN 0.388 nan 8.280 nan 0.000 0.459 40 c N 3.340 122.066 118.600 0.211 0.000 2.539 40 c HA 0.648 5.217 4.570 -0.001 0.000 0.392 40 c C -0.326 173.890 174.090 0.210 0.000 1.269 40 c CA -0.677 55.731 56.329 0.132 0.000 2.250 40 c CB -1.176 41.354 42.510 0.033 0.000 2.584 40 c HN 0.639 nan 8.230 nan 0.000 0.589 41 F N -0.167 119.818 119.950 0.058 0.000 2.599 41 F HA 0.757 5.284 4.527 -0.001 0.000 0.311 41 F C -0.483 175.331 175.800 0.024 0.000 1.076 41 F CA -0.674 57.347 58.000 0.035 0.000 0.937 41 F CB 1.109 40.126 39.000 0.027 0.000 1.282 41 F HN 0.412 nan 8.300 nan 0.000 0.460 42 T N 4.636 119.276 114.554 0.144 0.000 2.861 42 T HA 0.591 4.940 4.350 -0.001 0.000 0.287 42 T C -1.083 173.798 174.700 0.302 0.000 1.003 42 T CA -0.551 61.606 62.100 0.094 0.000 0.977 42 T CB 1.572 70.453 68.868 0.021 0.000 0.996 42 T HN 0.897 nan 8.240 nan 0.000 0.448 43 M N 3.856 123.643 119.600 0.312 0.000 2.464 43 M HA 0.696 5.176 4.480 -0.001 0.000 0.308 43 M C -1.833 174.567 176.300 0.167 0.000 1.127 43 M CA -0.973 54.468 55.300 0.236 0.000 0.913 43 M CB 1.911 34.659 32.600 0.247 0.000 1.689 43 M HN 0.696 nan 8.290 nan 0.000 0.445 44 I N 2.995 123.639 120.570 0.123 0.000 2.441 44 I HA 0.512 4.682 4.170 -0.001 0.000 0.295 44 I C -1.324 174.841 176.117 0.080 0.000 0.994 44 I CA -0.199 61.166 61.300 0.107 0.000 1.144 44 I CB 1.613 39.672 38.000 0.098 0.000 1.314 44 I HN 0.850 nan 8.210 nan 0.000 0.445 45 E N 5.325 125.570 120.200 0.075 0.000 2.308 45 E HA 0.255 4.605 4.350 -0.001 0.000 0.275 45 E C -1.402 175.227 176.600 0.049 0.000 0.890 45 E CA -0.652 55.779 56.400 0.053 0.000 0.754 45 E CB 1.762 31.490 29.700 0.046 0.000 1.207 45 E HN 0.530 nan 8.360 nan 0.000 0.426 46 E N 3.735 123.958 120.200 0.038 0.000 1.963 46 E HA 0.045 4.395 4.350 -0.001 0.000 0.274 46 E C -0.860 175.757 176.600 0.029 0.000 1.061 46 E CA -0.596 55.825 56.400 0.035 0.000 0.847 46 E CB 0.337 30.057 29.700 0.033 0.000 1.083 46 E HN 0.415 nan 8.360 nan 0.000 0.402 47 D N 2.650 123.066 120.400 0.026 0.000 2.419 47 D HA -0.100 4.539 4.640 -0.001 0.000 0.236 47 D C 0.328 176.638 176.300 0.018 0.000 1.165 47 D CA -0.056 53.955 54.000 0.017 0.000 0.882 47 D CB 0.741 41.549 40.800 0.012 0.000 1.201 47 D HN 0.292 nan 8.370 nan 0.000 0.443 48 D N 0.838 121.246 120.400 0.013 0.000 2.244 48 D HA -0.236 4.403 4.640 -0.001 0.000 0.197 48 D C 1.799 178.106 176.300 0.013 0.000 1.006 48 D CA 1.935 55.942 54.000 0.012 0.000 0.888 48 D CB -0.117 40.685 40.800 0.003 0.000 0.912 48 D HN 0.304 nan 8.370 nan 0.000 0.452 49 S N -1.058 114.650 115.700 0.013 0.000 2.369 49 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 49 S C 1.902 176.514 174.600 0.019 0.000 1.043 49 S CA 1.754 59.963 58.200 0.015 0.000 1.074 49 S CB -0.513 62.698 63.200 0.018 0.000 0.962 49 S HN 0.631 nan 8.310 nan 0.000 0.433 50 G N 0.258 109.072 108.800 0.023 0.000 2.143 50 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.175 50 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.175 50 G C -0.050 174.868 174.900 0.029 0.000 1.004 50 G CA -0.025 45.090 45.100 0.025 0.000 0.671 50 G HN 0.316 nan 8.290 nan 0.000 0.512 51 M N 0.851 120.470 119.600 0.032 0.000 2.233 51 M HA 0.413 4.893 4.480 -0.001 0.000 0.355 51 M C -2.458 173.872 176.300 0.048 0.000 1.191 51 M CA -3.016 52.307 55.300 0.039 0.000 1.101 51 M CB 0.387 33.011 32.600 0.041 0.000 1.592 51 M HN -0.030 nan 8.290 nan 0.000 0.461 52 P HA 0.097 nan 4.420 nan 0.000 0.261 52 P C -0.563 176.791 177.300 0.089 0.000 1.203 52 P CA 0.035 63.175 63.100 0.067 0.000 0.767 52 P CB 0.283 32.022 31.700 0.066 0.000 0.785 53 V N 5.943 125.915 119.914 0.096 0.000 2.313 53 V HA 0.146 4.266 4.120 -0.001 0.000 0.278 53 V C 0.538 176.731 176.094 0.165 0.000 1.017 53 V CA -0.761 61.619 62.300 0.132 0.000 0.823 53 V CB 1.745 33.617 31.823 0.081 0.000 1.010 53 V HN 0.411 nan 8.190 nan 0.000 0.443 54 V N 6.014 126.071 119.914 0.237 0.000 2.481 54 V HA 0.873 4.993 4.120 -0.001 0.000 0.286 54 V C 0.221 176.475 176.094 0.266 0.000 1.042 54 V CA 0.353 62.801 62.300 0.248 0.000 0.928 54 V CB 1.806 33.776 31.823 0.245 0.000 0.986 54 V HN 0.985 nan 8.190 nan 0.000 0.462 55 T N 2.780 117.416 114.554 0.138 0.000 2.907 55 T HA 0.884 5.234 4.350 -0.001 0.000 0.290 55 T C -0.353 174.272 174.700 -0.125 0.000 1.066 55 T CA -0.145 61.921 62.100 -0.057 0.000 1.012 55 T CB 1.757 70.690 68.868 0.109 0.000 1.184 55 T HN 1.632 nan 8.240 nan 0.000 0.522 56 S N -0.993 114.467 115.700 -0.401 0.000 2.547 56 S HA 0.942 5.411 4.470 -0.001 0.000 0.270 56 S C -0.196 173.886 174.600 -0.862 0.000 1.150 56 S CA -0.258 57.506 58.200 -0.726 0.000 0.850 56 S CB 1.442 64.453 63.200 -0.316 0.000 1.118 56 S HN 1.917 nan 8.310 nan 0.000 0.461 57 G N -0.270 107.741 108.800 -1.316 0.000 2.393 57 G HA2 0.462 4.421 3.960 -0.001 0.000 0.264 57 G HA3 0.462 4.421 3.960 -0.001 0.000 0.264 57 G C -1.630 173.123 174.900 -0.245 0.000 1.221 57 G CA -0.069 44.706 45.100 -0.541 0.000 0.912 57 G HN 1.134 nan 8.290 nan 0.000 0.483 58 c N 0.610 119.289 118.600 0.131 0.000 2.382 58 c HA 0.823 5.393 4.570 -0.001 0.000 0.327 58 c C 0.131 174.420 174.090 0.332 0.000 1.250 58 c CA -0.428 56.028 56.329 0.211 0.000 1.707 58 c CB -0.021 42.556 42.510 0.111 0.000 2.272 58 c HN 0.554 nan 8.230 nan 0.000 0.506 59 L N 2.685 124.097 121.223 0.316 0.000 2.334 59 L HA 0.626 4.966 4.340 -0.001 0.000 0.276 59 L C 0.902 177.878 176.870 0.178 0.000 1.014 59 L CA -0.108 54.859 54.840 0.212 0.000 0.815 59 L CB 1.297 43.464 42.059 0.181 0.000 1.268 59 L HN 0.880 nan 8.230 nan 0.000 0.428 60 G N 1.091 109.964 108.800 0.121 0.000 2.616 60 G HA2 0.197 4.157 3.960 -0.001 0.000 0.268 60 G HA3 0.197 4.157 3.960 -0.001 0.000 0.268 60 G C 0.740 175.717 174.900 0.128 0.000 1.213 60 G CA -0.560 44.598 45.100 0.097 0.000 0.926 60 G HN 0.510 nan 8.290 nan 0.000 0.523 61 L N -0.405 120.872 121.223 0.091 0.000 2.005 61 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 61 L C 1.484 178.405 176.870 0.085 0.000 1.072 61 L CA 1.401 56.303 54.840 0.104 0.000 0.744 61 L CB -0.796 41.288 42.059 0.043 0.000 0.895 61 L HN 0.685 nan 8.230 nan 0.000 0.433 62 E N -1.101 119.133 120.200 0.057 0.000 2.415 62 E HA 0.241 4.591 4.350 -0.001 0.000 0.263 62 E C 0.922 177.557 176.600 0.058 0.000 0.995 62 E CA 0.739 57.168 56.400 0.049 0.000 0.915 62 E CB 0.179 29.908 29.700 0.048 0.000 0.951 62 E HN 0.533 nan 8.360 nan 0.000 0.449 63 G N 2.841 111.674 108.800 0.056 0.000 2.217 63 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.246 63 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.246 63 G C 1.024 175.933 174.900 0.014 0.000 0.990 63 G CA 0.687 45.854 45.100 0.112 0.000 0.627 63 G HN 0.730 nan 8.290 nan 0.000 0.522 64 S N 0.553 116.226 115.700 -0.044 0.000 2.402 64 S HA -0.032 4.438 4.470 -0.001 0.000 0.229 64 S C 1.616 176.067 174.600 -0.248 0.000 1.021 64 S CA 1.701 59.835 58.200 -0.109 0.000 0.974 64 S CB -0.183 63.005 63.200 -0.019 0.000 0.800 64 S HN 0.290 nan 8.310 nan 0.000 0.484 65 D N 1.362 121.552 120.400 -0.350 0.000 2.158 65 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 65 D C 1.246 177.300 176.300 -0.409 0.000 0.995 65 D CA 1.148 54.867 54.000 -0.469 0.000 0.846 65 D CB -0.383 39.992 40.800 -0.709 0.000 0.941 65 D HN 0.531 nan 8.370 nan 0.000 0.456 66 F N 0.239 120.148 119.950 -0.067 0.000 2.530 66 F HA 0.166 4.693 4.527 -0.000 0.000 0.292 66 F C 2.396 178.147 175.800 -0.082 0.000 1.109 66 F CA 0.301 58.263 58.000 -0.064 0.000 1.450 66 F CB -0.376 38.595 39.000 -0.048 0.000 1.114 66 F HN -0.083 nan 8.300 nan 0.000 0.560 67 Q N -1.181 118.644 119.800 0.041 0.000 2.302 67 Q HA -0.012 4.328 4.340 -0.001 0.000 0.202 67 Q C 1.333 177.274 176.000 -0.099 0.000 0.936 67 Q CA 0.817 56.594 55.803 -0.043 0.000 0.886 67 Q CB -0.136 28.553 28.738 -0.082 0.000 0.986 67 Q HN 0.299 nan 8.270 nan 0.000 0.487 68 c N 2.321 120.838 118.600 -0.139 0.000 2.449 68 c HA 0.163 4.733 4.570 -0.001 0.000 0.322 68 c C 0.740 174.766 174.090 -0.107 0.000 1.309 68 c CA -0.292 55.938 56.329 -0.164 0.000 1.657 68 c CB -1.715 40.608 42.510 -0.311 0.000 1.718 68 c HN 0.286 nan 8.230 nan 0.000 0.596 69 R N -0.864 119.598 120.500 -0.064 0.000 2.799 69 R HA 0.493 4.833 4.340 -0.001 0.000 0.270 69 R C -1.908 174.381 176.300 -0.019 0.000 1.010 69 R CA -0.647 55.433 56.100 -0.034 0.000 0.916 69 R CB 0.830 31.117 30.300 -0.023 0.000 1.228 69 R HN -0.046 nan 8.270 nan 0.000 0.469 70 D N 1.496 121.889 120.400 -0.011 0.000 2.304 70 D HA 0.268 4.907 4.640 -0.001 0.000 0.250 70 D C -0.551 175.744 176.300 -0.007 0.000 1.107 70 D CA 0.226 54.220 54.000 -0.010 0.000 0.885 70 D CB 1.803 42.600 40.800 -0.005 0.000 1.192 70 D HN 0.391 nan 8.370 nan 0.000 0.436 71 T N 2.614 117.161 114.554 -0.013 0.000 2.812 71 T HA 0.434 4.784 4.350 -0.001 0.000 0.282 71 T C -2.395 172.292 174.700 -0.022 0.000 0.990 71 T CA -1.411 60.679 62.100 -0.016 0.000 0.960 71 T CB 1.617 70.473 68.868 -0.020 0.000 0.948 71 T HN 0.052 nan 8.240 nan 0.000 0.438 72 P HA 0.395 nan 4.420 nan 0.000 0.271 72 P C -0.847 176.428 177.300 -0.042 0.000 1.233 72 P CA -0.311 62.770 63.100 -0.031 0.000 0.764 72 P CB 0.237 31.917 31.700 -0.033 0.000 0.825 73 I N 6.305 126.849 120.570 -0.044 0.000 2.377 73 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 73 I C -2.070 173.993 176.117 -0.090 0.000 0.987 73 I CA -2.555 58.714 61.300 -0.052 0.000 1.185 73 I CB 1.582 39.564 38.000 -0.030 0.000 1.341 73 I HN 0.228 nan 8.210 nan 0.000 0.455 74 P HA 0.081 nan 4.420 nan 0.000 0.266 74 P C -0.373 176.735 177.300 -0.320 0.000 1.195 74 P CA 0.419 63.293 63.100 -0.376 0.000 0.768 74 P CB 0.201 31.608 31.700 -0.488 0.000 0.838 75 H N -1.103 117.964 119.070 -0.004 0.000 3.395 75 H HA -0.173 4.383 4.556 -0.001 0.000 0.222 75 H C -0.239 175.087 175.328 -0.003 0.000 1.099 75 H CA 0.961 57.007 56.048 -0.003 0.000 1.182 75 H CB -1.617 28.142 29.762 -0.005 0.000 1.188 75 H HN 0.597 nan 8.280 nan 0.000 0.317 76 Q N 0.246 120.073 119.800 0.044 0.000 2.347 76 Q HA 0.576 4.915 4.340 -0.001 0.000 0.271 76 Q C -0.141 175.865 176.000 0.011 0.000 1.064 76 Q CA -0.704 55.118 55.803 0.032 0.000 0.800 76 Q CB 2.657 31.408 28.738 0.022 0.000 1.304 76 Q HN 0.164 nan 8.270 nan 0.000 0.438 77 R N 1.723 122.234 120.500 0.018 0.000 2.343 77 R HA 0.514 4.854 4.340 -0.001 0.000 0.320 77 R C -0.587 175.725 176.300 0.019 0.000 0.956 77 R CA -0.443 55.666 56.100 0.015 0.000 0.836 77 R CB 1.728 32.040 30.300 0.020 0.000 1.151 77 R HN 0.396 nan 8.270 nan 0.000 0.450 78 R N 1.635 122.144 120.500 0.015 0.000 2.584 78 R HA 0.383 4.722 4.340 -0.001 0.000 0.276 78 R C -1.794 174.518 176.300 0.019 0.000 1.046 78 R CA -0.333 55.778 56.100 0.019 0.000 0.906 78 R CB 2.325 32.629 30.300 0.007 0.000 1.215 78 R HN 0.610 nan 8.270 nan 0.000 0.449 79 S N 4.581 120.301 115.700 0.033 0.000 2.540 79 S HA 0.607 5.076 4.470 -0.001 0.000 0.275 79 S C -1.309 173.320 174.600 0.049 0.000 1.123 79 S CA -0.751 57.468 58.200 0.033 0.000 0.907 79 S CB 1.336 64.558 63.200 0.036 0.000 1.081 79 S HN 0.593 nan 8.310 nan 0.000 0.476 80 I N 2.739 123.330 120.570 0.036 0.000 2.608 80 I HA 0.631 4.800 4.170 -0.001 0.000 0.295 80 I C -1.074 175.072 176.117 0.049 0.000 1.049 80 I CA -0.480 60.853 61.300 0.056 0.000 1.063 80 I CB 1.860 39.856 38.000 -0.008 0.000 1.248 80 I HN 0.752 nan 8.210 nan 0.000 0.424 81 E N 5.075 125.328 120.200 0.087 0.000 2.343 81 E HA 0.530 4.879 4.350 -0.001 0.000 0.270 81 E C -1.678 174.976 176.600 0.090 0.000 0.895 81 E CA -0.694 55.741 56.400 0.057 0.000 0.767 81 E CB 2.453 32.180 29.700 0.045 0.000 1.248 81 E HN 0.513 nan 8.360 nan 0.000 0.440 82 c N 1.020 119.646 118.600 0.044 0.000 2.848 82 c HA 0.812 5.382 4.570 -0.001 0.000 0.317 82 c C -0.572 173.590 174.090 0.119 0.000 1.260 82 c CA -0.646 55.733 56.329 0.083 0.000 1.656 82 c CB 0.412 42.867 42.510 -0.091 0.000 2.174 82 c HN 0.941 nan 8.230 nan 0.000 0.479 83 c N 0.054 118.789 118.600 0.226 0.000 3.239 83 c HA 0.842 5.411 4.570 -0.001 0.000 0.329 83 c C 0.404 174.618 174.090 0.207 0.000 1.252 83 c CA -0.058 56.388 56.329 0.195 0.000 1.323 83 c CB 0.811 43.373 42.510 0.086 0.000 1.663 83 c HN 1.028 nan 8.230 nan 0.000 0.487 84 T N -2.679 111.948 114.554 0.121 0.000 3.130 84 T HA 0.173 4.523 4.350 -0.001 0.000 0.288 84 T C 0.997 175.691 174.700 -0.010 0.000 0.936 84 T CA 0.676 62.773 62.100 -0.006 0.000 0.897 84 T CB -0.153 68.633 68.868 -0.137 0.000 1.178 84 T HN 0.924 nan 8.240 nan 0.000 0.543 85 E N 2.925 123.135 120.200 0.016 0.000 2.204 85 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 85 E C 1.014 177.611 176.600 -0.005 0.000 0.990 85 E CA 0.684 57.088 56.400 0.006 0.000 0.821 85 E CB -0.022 29.686 29.700 0.015 0.000 0.750 85 E HN 0.832 nan 8.360 nan 0.000 0.477 86 R N -0.487 120.009 120.500 -0.007 0.000 2.728 86 R HA 0.247 4.586 4.340 -0.001 0.000 0.274 86 R C -1.390 174.901 176.300 -0.014 0.000 1.032 86 R CA -0.815 55.278 56.100 -0.012 0.000 0.866 86 R CB 0.109 30.404 30.300 -0.008 0.000 1.263 86 R HN -0.278 nan 8.270 nan 0.000 0.475 87 N N 1.847 120.537 118.700 -0.016 0.000 2.357 87 N HA -0.027 4.712 4.740 -0.001 0.000 0.257 87 N C -0.355 175.145 175.510 -0.017 0.000 1.250 87 N CA 1.298 54.338 53.050 -0.018 0.000 0.862 87 N CB 0.134 38.611 38.487 -0.016 0.000 1.066 87 N HN 0.765 nan 8.380 nan 0.000 0.468 88 E N -0.692 119.496 120.200 -0.021 0.000 2.971 88 E HA -0.291 4.059 4.350 -0.001 0.000 0.278 88 E C 0.821 177.405 176.600 -0.027 0.000 1.009 88 E CA 0.680 57.064 56.400 -0.026 0.000 0.862 88 E CB -1.895 27.791 29.700 -0.024 0.000 1.436 88 E HN 0.858 nan 8.360 nan 0.000 0.434 89 c N 0.049 118.637 118.600 -0.020 0.000 2.409 89 c HA -0.130 4.439 4.570 -0.001 0.000 0.288 89 c C 2.098 176.167 174.090 -0.036 0.000 1.395 89 c CA 0.716 57.034 56.329 -0.018 0.000 1.792 89 c CB -1.013 41.497 42.510 -0.001 0.000 1.847 89 c HN 0.565 nan 8.230 nan 0.000 0.534 90 N N 1.539 120.213 118.700 -0.044 0.000 2.494 90 N HA -0.092 4.648 4.740 -0.001 0.000 0.182 90 N C 1.349 176.798 175.510 -0.102 0.000 1.076 90 N CA 0.829 53.837 53.050 -0.070 0.000 0.908 90 N CB -0.692 37.745 38.487 -0.083 0.000 0.967 90 N HN 0.603 nan 8.380 nan 0.000 0.449 91 K N 0.182 120.534 120.400 -0.082 0.000 2.211 91 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 91 K C 0.034 176.549 176.600 -0.142 0.000 1.047 91 K CA 1.161 57.400 56.287 -0.080 0.000 0.935 91 K CB 0.055 32.529 32.500 -0.043 0.000 0.728 91 K HN 0.247 nan 8.250 nan 0.000 0.452 92 D N 0.272 120.569 120.400 -0.172 0.000 2.501 92 D HA 0.122 4.761 4.640 -0.001 0.000 0.226 92 D C -0.300 175.752 176.300 -0.413 0.000 1.198 92 D CA 0.100 53.967 54.000 -0.222 0.000 0.830 92 D CB 0.400 41.175 40.800 -0.042 0.000 1.014 92 D HN 0.067 nan 8.370 nan 0.000 0.496 93 L N 1.211 122.161 121.223 -0.456 0.000 2.289 93 L HA 0.293 4.632 4.340 -0.001 0.000 0.285 93 L C 0.085 176.620 176.870 -0.559 0.000 1.049 93 L CA -0.377 54.251 54.840 -0.353 0.000 0.804 93 L CB 1.152 43.132 42.059 -0.132 0.000 1.195 93 L HN -0.020 nan 8.230 nan 0.000 0.428 94 H N 3.084 122.175 119.070 0.035 0.000 2.448 94 H HA 0.270 4.825 4.556 -0.001 0.000 0.237 94 H C -2.317 173.035 175.328 0.040 0.000 1.391 94 H CA -1.733 54.337 56.048 0.036 0.000 1.477 94 H CB 0.536 30.312 29.762 0.024 0.000 1.520 94 H HN 0.398 nan 8.280 nan 0.000 0.502 95 P HA 0.039 nan 4.420 nan 0.000 0.269 95 P C 0.262 177.618 177.300 0.094 0.000 1.215 95 P CA -0.008 63.147 63.100 0.093 0.000 0.780 95 P CB 1.119 32.870 31.700 0.085 0.000 0.898 96 T N -0.952 113.644 114.554 0.070 0.000 2.887 96 T HA 0.563 4.913 4.350 -0.001 0.000 0.288 96 T C 0.217 174.944 174.700 0.046 0.000 1.021 96 T CA -1.006 61.128 62.100 0.058 0.000 1.000 96 T CB 0.752 69.649 68.868 0.047 0.000 1.034 96 T HN 0.157 nan 8.240 nan 0.000 0.467 97 L N 3.096 124.344 121.223 0.041 0.000 2.456 97 L HA 0.332 4.671 4.340 -0.001 0.000 0.272 97 L C -1.604 175.281 176.870 0.024 0.000 1.189 97 L CA -1.801 53.059 54.840 0.033 0.000 0.846 97 L CB 0.114 42.192 42.059 0.032 0.000 1.111 97 L HN 0.532 nan 8.230 nan 0.000 0.475 98 P HA 0.125 nan 4.420 nan 0.000 0.267 98 P C -2.496 174.810 177.300 0.010 0.000 1.205 98 P CA -0.990 62.117 63.100 0.011 0.000 0.765 98 P CB -0.113 31.590 31.700 0.005 0.000 0.828 99 P HA 0.033 nan 4.420 nan 0.000 0.272 99 P C -0.832 176.471 177.300 0.005 0.000 1.240 99 P CA -0.757 62.348 63.100 0.008 0.000 0.791 99 P CB 0.683 32.387 31.700 0.007 0.000 0.978 100 L N 0.000 121.226 121.223 0.006 0.000 2.949 100 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 100 L CA 0.000 54.842 54.840 0.004 0.000 0.813 100 L CB 0.000 42.063 42.059 0.006 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502