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 2xfv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALEEVVRYLG PHNEIPLTLT RDSETGHFLL KHFLPILQQY HDTGNINETN DATA SEQUENCE PDSFPTDEER NKLLAHYGIA VNTDDRGELW IELEKCLQLL NMLNLFGLFQ DATA SEQUENCE DAFEFEEP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 L N 1.058 122.287 121.223 0.011 0.000 2.312 3 L HA 0.553 4.891 4.340 -0.004 0.000 0.281 3 L C 0.128 177.013 176.870 0.026 0.000 1.070 3 L CA -0.195 54.671 54.840 0.043 0.000 0.805 3 L CB 1.350 43.467 42.059 0.097 0.000 1.174 3 L HN 0.789 nan 8.230 nan 0.000 0.434 4 E N 2.371 122.583 120.200 0.019 0.000 2.238 4 E HA 0.527 4.875 4.350 -0.004 0.000 0.267 4 E C -1.208 175.416 176.600 0.039 0.000 0.887 4 E CA -0.690 55.716 56.400 0.010 0.000 0.769 4 E CB 2.866 32.553 29.700 -0.022 0.000 1.187 4 E HN 0.454 nan 8.360 nan 0.000 0.416 5 E N 1.626 121.849 120.200 0.038 0.000 2.321 5 E HA 0.453 4.801 4.350 -0.004 0.000 0.278 5 E C -1.837 174.788 176.600 0.041 0.000 0.902 5 E CA -0.679 55.754 56.400 0.054 0.000 0.758 5 E CB 1.957 31.685 29.700 0.047 0.000 1.213 5 E HN 0.196 nan 8.360 nan 0.000 0.426 6 V N 3.485 123.438 119.914 0.064 0.000 2.709 6 V HA 0.536 4.653 4.120 -0.004 0.000 0.308 6 V C -0.873 175.269 176.094 0.079 0.000 1.062 6 V CA -0.854 61.489 62.300 0.072 0.000 0.901 6 V CB 1.792 33.693 31.823 0.131 0.000 1.003 6 V HN 0.505 nan 8.190 nan 0.000 0.425 7 V N 5.684 125.590 119.914 -0.013 0.000 2.735 7 V HA 0.794 4.912 4.120 -0.004 0.000 0.310 7 V C -0.794 175.124 176.094 -0.293 0.000 1.061 7 V CA -0.428 61.786 62.300 -0.143 0.000 0.913 7 V CB 1.960 33.633 31.823 -0.250 0.000 1.005 7 V HN 0.906 nan 8.190 nan 0.000 0.428 8 R N 4.071 124.299 120.500 -0.454 0.000 2.867 8 R HA 0.571 4.908 4.340 -0.004 0.000 0.268 8 R C -1.904 174.025 176.300 -0.619 0.000 1.014 8 R CA -0.518 55.254 56.100 -0.548 0.000 0.946 8 R CB 2.190 31.951 30.300 -0.899 0.000 1.208 8 R HN 0.741 nan 8.270 nan 0.000 0.477 9 Y N 0.648 120.870 120.300 -0.129 0.000 2.499 9 Y HA 0.593 5.141 4.550 -0.004 0.000 0.347 9 Y C 0.406 176.272 175.900 -0.056 0.000 0.987 9 Y CA -0.873 57.189 58.100 -0.063 0.000 1.044 9 Y CB 1.801 40.233 38.460 -0.047 0.000 1.245 9 Y HN 0.459 nan 8.280 nan 0.000 0.461 10 L N -0.319 120.978 121.223 0.123 0.000 2.332 10 L HA 1.136 5.474 4.340 -0.004 0.000 0.242 10 L C 0.054 176.967 176.870 0.071 0.000 1.127 10 L CA -1.043 53.838 54.840 0.068 0.000 0.948 10 L CB 1.538 43.621 42.059 0.040 0.000 1.553 10 L HN 0.813 nan 8.230 nan 0.000 0.419 11 G N -0.924 107.899 108.800 0.039 0.000 2.730 11 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.686 11 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.686 11 G C -2.263 172.619 174.900 -0.030 0.000 1.343 11 G CA -0.205 44.910 45.100 0.024 0.000 0.826 11 G HN 0.703 nan 8.290 nan 0.000 0.582 12 P HA -0.069 nan 4.420 nan 0.000 0.222 12 P C 0.701 177.720 177.300 -0.469 0.000 1.147 12 P CA 1.707 64.629 63.100 -0.296 0.000 0.790 12 P CB -0.081 31.387 31.700 -0.388 0.000 0.780 13 H N -1.706 117.369 119.070 0.008 0.000 2.567 13 H HA 0.283 4.837 4.556 -0.004 0.000 0.267 13 H C -0.079 175.240 175.328 -0.014 0.000 1.148 13 H CA -0.430 55.615 56.048 -0.006 0.000 1.031 13 H CB -0.729 29.029 29.762 -0.007 0.000 1.691 13 H HN -0.011 nan 8.280 nan 0.000 0.588 14 N N 1.680 120.419 118.700 0.065 0.000 2.721 14 N HA -0.216 4.522 4.740 -0.004 0.000 0.249 14 N C 1.029 176.587 175.510 0.081 0.000 1.072 14 N CA 0.669 53.755 53.050 0.061 0.000 0.710 14 N CB -0.242 38.232 38.487 -0.021 0.000 0.993 14 N HN 0.673 nan 8.380 nan 0.000 0.547 15 E N 0.253 120.525 120.200 0.120 0.000 2.472 15 E HA 0.021 4.369 4.350 -0.004 0.000 0.196 15 E C 0.137 176.833 176.600 0.160 0.000 1.033 15 E CA 0.342 56.814 56.400 0.120 0.000 0.886 15 E CB 0.394 30.160 29.700 0.110 0.000 0.944 15 E HN 0.520 nan 8.360 nan 0.000 0.492 16 I N 4.217 124.889 120.570 0.171 0.000 2.328 16 I HA 0.276 4.444 4.170 -0.004 0.000 0.287 16 I C -2.351 173.841 176.117 0.125 0.000 1.012 16 I CA -2.465 58.915 61.300 0.133 0.000 1.195 16 I CB 1.657 39.709 38.000 0.087 0.000 1.350 16 I HN -0.147 nan 8.210 nan 0.000 0.464 17 P HA 0.285 nan 4.420 nan 0.000 0.288 17 P C -1.151 176.056 177.300 -0.155 0.000 1.267 17 P CA -0.610 62.392 63.100 -0.163 0.000 0.815 17 P CB 2.229 33.853 31.700 -0.127 0.000 0.989 18 L N 3.091 124.194 121.223 -0.200 0.000 2.343 18 L HA 0.472 4.809 4.340 -0.004 0.000 0.278 18 L C -0.645 176.128 176.870 -0.163 0.000 0.996 18 L CA 0.011 54.763 54.840 -0.147 0.000 0.831 18 L CB 1.307 43.353 42.059 -0.022 0.000 1.232 18 L HN 0.253 nan 8.230 nan 0.000 0.413 19 T N 6.392 120.739 114.554 -0.345 0.000 2.758 19 T HA 0.522 4.870 4.350 -0.004 0.000 0.285 19 T C -0.119 174.413 174.700 -0.279 0.000 0.981 19 T CA -0.284 61.585 62.100 -0.384 0.000 0.965 19 T CB 0.665 69.062 68.868 -0.784 0.000 0.927 19 T HN 0.411 nan 8.240 nan 0.000 0.448 20 L N 3.845 125.012 121.223 -0.093 0.000 2.257 20 L HA 0.401 4.738 4.340 -0.004 0.000 0.290 20 L C 0.305 177.327 176.870 0.253 0.000 1.044 20 L CA -0.525 54.377 54.840 0.105 0.000 0.810 20 L CB 0.640 42.748 42.059 0.082 0.000 1.193 20 L HN 0.582 nan 8.230 nan 0.000 0.425 21 T N 3.725 118.503 114.554 0.373 0.000 2.809 21 T HA 0.370 4.718 4.350 -0.004 0.000 0.296 21 T C -0.182 174.676 174.700 0.263 0.000 1.015 21 T CA -0.495 61.776 62.100 0.284 0.000 0.954 21 T CB 1.262 70.304 68.868 0.290 0.000 0.950 21 T HN 0.449 nan 8.240 nan 0.000 0.450 22 R N 2.414 122.940 120.500 0.044 0.000 2.460 22 R HA 0.297 4.634 4.340 -0.004 0.000 0.303 22 R C -0.955 175.303 176.300 -0.070 0.000 0.968 22 R CA -0.688 55.251 56.100 -0.269 0.000 0.889 22 R CB 0.881 30.820 30.300 -0.603 0.000 1.123 22 R HN 0.500 nan 8.270 nan 0.000 0.455 23 D N 1.964 122.285 120.400 -0.132 0.000 2.313 23 D HA 0.001 4.638 4.640 -0.004 0.000 0.239 23 D C 0.737 176.886 176.300 -0.253 0.000 1.142 23 D CA 0.021 53.873 54.000 -0.246 0.000 0.847 23 D CB 1.573 42.014 40.800 -0.599 0.000 1.082 23 D HN 0.646 nan 8.370 nan 0.000 0.480 24 S N 2.850 118.445 115.700 -0.175 0.000 2.481 24 S HA -0.102 4.365 4.470 -0.004 0.000 0.231 24 S C 1.202 175.707 174.600 -0.158 0.000 0.996 24 S CA 0.617 58.729 58.200 -0.146 0.000 0.942 24 S CB -0.051 63.092 63.200 -0.095 0.000 0.768 24 S HN 0.588 nan 8.310 nan 0.000 0.520 25 E N 1.196 121.280 120.200 -0.194 0.000 2.086 25 E HA -0.043 4.305 4.350 -0.004 0.000 0.190 25 E C 2.257 178.703 176.600 -0.256 0.000 0.975 25 E CA 1.420 57.705 56.400 -0.191 0.000 0.813 25 E CB -0.200 29.395 29.700 -0.175 0.000 0.768 25 E HN 0.852 nan 8.360 nan 0.000 0.457 26 T N -3.058 111.264 114.554 -0.387 0.000 3.044 26 T HA 0.216 4.564 4.350 -0.004 0.000 0.255 26 T C 1.714 176.058 174.700 -0.594 0.000 1.073 26 T CA 0.595 62.343 62.100 -0.587 0.000 1.125 26 T CB 0.513 68.845 68.868 -0.893 0.000 0.908 26 T HN 0.285 nan 8.240 nan 0.000 0.480 27 G N 1.136 109.703 108.800 -0.388 0.000 2.179 27 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 27 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 27 G C -0.011 174.837 174.900 -0.087 0.000 0.977 27 G CA 0.367 45.343 45.100 -0.207 0.000 0.641 27 G HN 0.821 nan 8.290 nan 0.000 0.533 28 H N -1.267 117.736 119.070 -0.112 0.000 2.508 28 H HA 0.646 5.201 4.556 -0.003 0.000 0.358 28 H C -0.310 175.113 175.328 0.159 0.000 1.212 28 H CA -0.561 55.550 56.048 0.105 0.000 1.356 28 H CB 0.792 30.640 29.762 0.143 0.000 1.525 28 H HN 0.121 nan 8.280 nan 0.000 0.578 29 F N 0.636 120.955 119.950 0.614 0.000 2.522 29 F HA 0.185 4.710 4.527 -0.003 0.000 0.324 29 F C -0.335 175.695 175.800 0.384 0.000 1.077 29 F CA -1.053 57.264 58.000 0.529 0.000 0.944 29 F CB 1.250 40.483 39.000 0.388 0.000 1.175 29 F HN 0.232 nan 8.300 nan 0.000 0.468 30 L N 3.354 124.668 121.223 0.152 0.000 2.462 30 L HA 0.092 4.429 4.340 -0.004 0.000 0.272 30 L C 0.870 177.689 176.870 -0.086 0.000 1.166 30 L CA 0.145 54.683 54.840 -0.503 0.000 0.880 30 L CB 0.515 42.146 42.059 -0.713 0.000 1.142 30 L HN 0.760 nan 8.230 nan 0.000 0.473 31 L N 4.959 126.093 121.223 -0.147 0.000 2.056 31 L HA -0.163 4.174 4.340 -0.004 0.000 0.207 31 L C 2.340 179.273 176.870 0.105 0.000 1.078 31 L CA 2.119 56.987 54.840 0.047 0.000 0.749 31 L CB -0.647 41.398 42.059 -0.023 0.000 0.901 31 L HN 0.884 nan 8.230 nan 0.000 0.433 32 K N -2.123 118.238 120.400 -0.065 0.000 2.103 32 K HA -0.237 4.081 4.320 -0.004 0.000 0.207 32 K C 1.916 178.641 176.600 0.208 0.000 1.048 32 K CA 1.849 58.193 56.287 0.096 0.000 0.930 32 K CB -0.835 31.661 32.500 -0.006 0.000 0.716 32 K HN 0.380 nan 8.250 nan 0.000 0.444 33 H N -0.332 118.813 119.070 0.125 0.000 2.489 33 H HA -0.081 4.473 4.556 -0.004 0.000 0.295 33 H C 1.463 176.726 175.328 -0.108 0.000 1.082 33 H CA 1.196 57.243 56.048 -0.002 0.000 1.295 33 H CB -0.294 29.371 29.762 -0.162 0.000 1.380 33 H HN 0.299 nan 8.280 nan 0.000 0.548 34 F N -0.058 119.936 119.950 0.073 0.000 2.615 34 F HA 0.026 4.551 4.527 -0.003 0.000 0.297 34 F C 2.284 178.035 175.800 -0.083 0.000 1.124 34 F CA 0.093 58.079 58.000 -0.024 0.000 1.451 34 F CB -0.116 38.845 39.000 -0.065 0.000 1.103 34 F HN 0.013 nan 8.300 nan 0.000 0.569 35 L N 0.105 121.346 121.223 0.030 0.000 2.056 35 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 35 L C -0.400 176.323 176.870 -0.245 0.000 1.078 35 L CA 1.209 55.953 54.840 -0.159 0.000 0.749 35 L CB -1.989 39.878 42.059 -0.320 0.000 0.901 35 L HN 0.035 nan 8.230 nan 0.000 0.433 36 P HA -0.174 nan 4.420 nan 0.000 0.215 36 P C 1.874 179.138 177.300 -0.060 0.000 1.157 36 P CA 1.568 64.542 63.100 -0.209 0.000 0.868 36 P CB 0.073 31.694 31.700 -0.132 0.000 0.788 37 I N -1.681 118.877 120.570 -0.020 0.000 2.315 37 I HA -0.203 3.964 4.170 -0.004 0.000 0.248 37 I C 2.194 178.348 176.117 0.061 0.000 1.117 37 I CA 0.896 62.214 61.300 0.029 0.000 1.404 37 I CB -0.514 37.498 38.000 0.021 0.000 1.071 37 I HN -0.079 nan 8.210 nan 0.000 0.419 38 L N 0.672 121.916 121.223 0.035 0.000 2.046 38 L HA -0.237 4.101 4.340 -0.004 0.000 0.208 38 L C 2.471 179.425 176.870 0.140 0.000 1.077 38 L CA 1.857 56.719 54.840 0.037 0.000 0.747 38 L CB -0.711 41.324 42.059 -0.040 0.000 0.896 38 L HN 0.194 nan 8.230 nan 0.000 0.432 39 Q N -0.757 119.088 119.800 0.075 0.000 2.084 39 Q HA -0.268 4.069 4.340 -0.004 0.000 0.202 39 Q C 2.294 178.381 176.000 0.144 0.000 0.978 39 Q CA 2.049 57.906 55.803 0.090 0.000 0.844 39 Q CB -0.319 28.413 28.738 -0.009 0.000 0.898 39 Q HN 0.577 nan 8.270 nan 0.000 0.426 40 Q N -1.151 118.717 119.800 0.114 0.000 2.084 40 Q HA -0.179 4.159 4.340 -0.004 0.000 0.202 40 Q C 1.771 177.865 176.000 0.157 0.000 0.978 40 Q CA 1.807 57.678 55.803 0.113 0.000 0.844 40 Q CB -0.698 28.093 28.738 0.089 0.000 0.898 40 Q HN 0.613 nan 8.270 nan 0.000 0.426 41 Y N 0.172 120.516 120.300 0.074 0.000 2.128 41 Y HA -0.306 4.243 4.550 -0.003 0.000 0.284 41 Y C 2.411 178.395 175.900 0.140 0.000 1.154 41 Y CA 2.451 60.601 58.100 0.083 0.000 1.149 41 Y CB -0.612 37.880 38.460 0.052 0.000 0.976 41 Y HN 0.438 nan 8.280 nan 0.000 0.505 42 H N -0.162 119.003 119.070 0.159 0.000 2.352 42 H HA -0.160 4.392 4.556 -0.006 0.000 0.299 42 H C 1.366 176.664 175.328 -0.050 0.000 1.097 42 H CA 2.159 58.262 56.048 0.092 0.000 1.311 42 H CB -0.111 29.764 29.762 0.188 0.000 1.377 42 H HN 0.415 nan 8.280 nan 0.000 0.504 43 D N -0.801 119.645 120.400 0.076 0.000 2.123 43 D HA -0.086 4.552 4.640 -0.004 0.000 0.200 43 D C 1.997 178.252 176.300 -0.075 0.000 0.976 43 D CA 2.276 56.282 54.000 0.009 0.000 0.831 43 D CB -0.166 40.676 40.800 0.070 0.000 0.974 43 D HN 0.598 nan 8.370 nan 0.000 0.469 44 T N -5.020 109.494 114.554 -0.066 0.000 2.986 44 T HA 0.388 4.735 4.350 -0.004 0.000 0.264 44 T C 1.594 176.233 174.700 -0.102 0.000 0.964 44 T CA 0.632 62.690 62.100 -0.069 0.000 0.895 44 T CB 1.030 69.885 68.868 -0.021 0.000 1.163 44 T HN 0.174 nan 8.240 nan 0.000 0.517 45 G N 1.948 110.647 108.800 -0.168 0.000 2.162 45 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.260 45 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.260 45 G C -0.046 174.858 174.900 0.006 0.000 0.976 45 G CA 0.158 45.113 45.100 -0.242 0.000 0.655 45 G HN 0.827 nan 8.290 nan 0.000 0.533 46 N N 0.483 119.213 118.700 0.050 0.000 2.626 46 N HA 0.423 5.161 4.740 -0.004 0.000 0.249 46 N C 1.526 177.099 175.510 0.105 0.000 1.021 46 N CA -0.416 52.683 53.050 0.083 0.000 0.886 46 N CB 0.438 38.951 38.487 0.043 0.000 1.149 46 N HN 0.508 nan 8.380 nan 0.000 0.517 47 I N 0.204 120.859 120.570 0.142 0.000 2.830 47 I HA -0.006 4.162 4.170 -0.004 0.000 0.263 47 I C 0.518 176.681 176.117 0.078 0.000 1.230 47 I CA 0.829 62.201 61.300 0.119 0.000 1.480 47 I CB -0.148 37.920 38.000 0.113 0.000 1.095 47 I HN 0.238 nan 8.210 nan 0.000 0.455 48 N N 1.835 120.574 118.700 0.065 0.000 2.512 48 N HA -0.143 4.594 4.740 -0.004 0.000 0.183 48 N C 1.185 176.722 175.510 0.046 0.000 1.073 48 N CA 1.020 54.099 53.050 0.047 0.000 0.911 48 N CB -0.037 38.469 38.487 0.031 0.000 0.964 48 N HN 0.690 nan 8.380 nan 0.000 0.447 49 E N -0.159 120.071 120.200 0.050 0.000 2.451 49 E HA 0.082 4.430 4.350 -0.004 0.000 0.194 49 E C -0.526 176.105 176.600 0.052 0.000 1.027 49 E CA -0.264 56.165 56.400 0.048 0.000 0.914 49 E CB 0.138 29.862 29.700 0.039 0.000 1.054 49 E HN -0.071 nan 8.360 nan 0.000 0.461 50 T N 2.409 116.997 114.554 0.057 0.000 2.905 50 T HA -0.055 4.293 4.350 -0.004 0.000 0.299 50 T C 0.097 174.830 174.700 0.055 0.000 1.024 50 T CA -0.099 62.033 62.100 0.054 0.000 1.151 50 T CB 0.319 69.219 68.868 0.053 0.000 0.987 50 T HN 0.171 nan 8.240 nan 0.000 0.535 51 N N 3.951 122.681 118.700 0.050 0.000 2.411 51 N HA 0.163 4.900 4.740 -0.004 0.000 0.259 51 N C -1.710 173.839 175.510 0.063 0.000 1.103 51 N CA -2.280 50.802 53.050 0.054 0.000 0.954 51 N CB 1.451 39.966 38.487 0.047 0.000 1.085 51 N HN 0.196 nan 8.380 nan 0.000 0.485 52 P HA -0.034 nan 4.420 nan 0.000 0.222 52 P C 0.164 177.518 177.300 0.090 0.000 1.147 52 P CA 0.958 64.108 63.100 0.083 0.000 0.790 52 P CB 0.445 32.193 31.700 0.080 0.000 0.780 53 D N -1.145 119.301 120.400 0.077 0.000 2.323 53 D HA -0.012 4.626 4.640 -0.004 0.000 0.209 53 D C 0.815 177.175 176.300 0.101 0.000 0.973 53 D CA 0.619 54.666 54.000 0.079 0.000 0.874 53 D CB -0.165 40.669 40.800 0.058 0.000 0.930 53 D HN 0.228 nan 8.370 nan 0.000 0.521 54 S N -0.243 115.516 115.700 0.098 0.000 2.586 54 S HA 0.472 4.940 4.470 -0.004 0.000 0.274 54 S C -0.530 174.169 174.600 0.165 0.000 1.281 54 S CA -0.710 57.551 58.200 0.102 0.000 1.035 54 S CB 1.258 64.490 63.200 0.053 0.000 0.962 54 S HN 0.000 nan 8.310 nan 0.000 0.512 55 F N 2.187 122.154 119.950 0.028 0.000 2.573 55 F HA 0.528 5.054 4.527 -0.003 0.000 0.316 55 F C -2.619 173.195 175.800 0.023 0.000 1.148 55 F CA -1.873 56.144 58.000 0.027 0.000 0.940 55 F CB 1.606 40.620 39.000 0.023 0.000 1.214 55 F HN 0.490 nan 8.300 nan 0.000 0.448 56 P HA 0.131 nan 4.420 nan 0.000 0.265 56 P C -0.347 177.022 177.300 0.116 0.000 1.193 56 P CA 0.022 63.070 63.100 -0.087 0.000 0.765 56 P CB 0.485 32.044 31.700 -0.236 0.000 0.823 57 T N -1.082 113.523 114.554 0.085 0.000 2.766 57 T HA 0.070 4.418 4.350 -0.004 0.000 0.295 57 T C 0.882 175.627 174.700 0.076 0.000 1.024 57 T CA -0.407 61.750 62.100 0.095 0.000 1.018 57 T CB 0.491 69.394 68.868 0.057 0.000 1.002 57 T HN 0.210 nan 8.240 nan 0.000 0.532 58 D N -0.236 120.205 120.400 0.069 0.000 2.178 58 D HA -0.098 4.539 4.640 -0.004 0.000 0.201 58 D C 1.862 178.181 176.300 0.031 0.000 0.980 58 D CA 1.300 55.332 54.000 0.052 0.000 0.842 58 D CB -0.244 40.581 40.800 0.042 0.000 0.948 58 D HN 0.867 nan 8.370 nan 0.000 0.472 59 E N 0.758 120.973 120.200 0.024 0.000 2.072 59 E HA -0.184 4.164 4.350 -0.004 0.000 0.191 59 E C 1.668 178.268 176.600 -0.001 0.000 0.985 59 E CA 0.870 57.277 56.400 0.011 0.000 0.801 59 E CB 0.134 29.840 29.700 0.009 0.000 0.750 59 E HN 0.303 nan 8.360 nan 0.000 0.452 60 E N 0.278 120.476 120.200 -0.003 0.000 2.077 60 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 60 E C 2.270 178.853 176.600 -0.028 0.000 0.989 60 E CA 0.747 57.132 56.400 -0.027 0.000 0.800 60 E CB -0.134 29.550 29.700 -0.027 0.000 0.746 60 E HN 0.152 nan 8.360 nan 0.000 0.452 61 R N 0.994 121.491 120.500 -0.004 0.000 2.091 61 R HA -0.167 4.170 4.340 -0.004 0.000 0.238 61 R C 1.902 178.209 176.300 0.012 0.000 1.136 61 R CA 1.571 57.675 56.100 0.007 0.000 0.959 61 R CB -0.069 30.250 30.300 0.032 0.000 0.856 61 R HN 0.121 nan 8.270 nan 0.000 0.437 62 N N 0.907 119.613 118.700 0.010 0.000 2.094 62 N HA -0.188 4.550 4.740 -0.004 0.000 0.191 62 N C 1.562 177.075 175.510 0.005 0.000 1.023 62 N CA 1.502 54.559 53.050 0.010 0.000 0.857 62 N CB -0.231 38.260 38.487 0.007 0.000 1.013 62 N HN 0.140 nan 8.380 nan 0.000 0.426 63 K N 0.767 121.157 120.400 -0.017 0.000 2.097 63 K HA 0.094 4.411 4.320 -0.004 0.000 0.205 63 K C 2.108 178.689 176.600 -0.031 0.000 1.050 63 K CA 0.473 56.734 56.287 -0.044 0.000 0.938 63 K CB -0.306 32.134 32.500 -0.100 0.000 0.718 63 K HN 0.154 nan 8.250 nan 0.000 0.442 64 L N -0.030 121.190 121.223 -0.004 0.000 2.072 64 L HA -0.117 4.220 4.340 -0.004 0.000 0.205 64 L C 2.086 179.080 176.870 0.206 0.000 1.079 64 L CA 0.925 55.841 54.840 0.127 0.000 0.752 64 L CB -0.403 41.730 42.059 0.124 0.000 0.906 64 L HN 0.125 nan 8.230 nan 0.000 0.436 65 L N -0.328 120.958 121.223 0.105 0.000 2.046 65 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 65 L C 2.891 179.804 176.870 0.072 0.000 1.077 65 L CA 1.201 56.092 54.840 0.084 0.000 0.747 65 L CB -0.765 41.319 42.059 0.042 0.000 0.896 65 L HN 0.253 nan 8.230 nan 0.000 0.432 66 A N -0.450 122.401 122.820 0.052 0.000 1.855 66 A HA -0.291 4.026 4.320 -0.004 0.000 0.215 66 A C 2.136 179.732 177.584 0.020 0.000 1.191 66 A CA 1.948 54.002 52.037 0.030 0.000 0.613 66 A CB -0.857 18.156 19.000 0.022 0.000 0.829 66 A HN 0.511 nan 8.150 nan 0.000 0.442 67 H N -2.037 116.980 119.070 -0.088 0.000 2.353 67 H HA -0.135 4.416 4.556 -0.008 0.000 0.300 67 H C 1.295 176.470 175.328 -0.256 0.000 1.090 67 H CA 2.069 57.994 56.048 -0.206 0.000 1.327 67 H CB -0.245 29.318 29.762 -0.331 0.000 1.383 67 H HN 0.530 nan 8.280 nan 0.000 0.508 68 Y N -0.340 119.961 120.300 0.001 0.000 2.490 68 Y HA 0.218 4.769 4.550 0.002 0.000 0.281 68 Y C 1.712 177.570 175.900 -0.070 0.000 1.174 68 Y CA 0.397 58.466 58.100 -0.051 0.000 1.295 68 Y CB 0.107 38.590 38.460 0.038 0.000 1.062 68 Y HN 0.433 nan 8.280 nan 0.000 0.522 69 G N 1.513 110.333 108.800 0.033 0.000 2.323 69 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.292 69 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.292 69 G C -0.143 174.767 174.900 0.015 0.000 1.040 69 G CA 0.053 45.157 45.100 0.006 0.000 0.942 69 G HN 0.385 nan 8.290 nan 0.000 0.506 70 I N 1.051 121.640 120.570 0.031 0.000 2.304 70 I HA 0.521 4.688 4.170 -0.004 0.000 0.291 70 I C 0.962 177.073 176.117 -0.010 0.000 1.018 70 I CA -0.350 60.948 61.300 -0.004 0.000 1.260 70 I CB 1.312 39.304 38.000 -0.013 0.000 1.390 70 I HN 0.360 nan 8.210 nan 0.000 0.475 71 A N 6.798 129.605 122.820 -0.021 0.000 2.322 71 A HA 0.703 5.021 4.320 -0.004 0.000 0.269 71 A C -0.187 177.384 177.584 -0.022 0.000 1.094 71 A CA -0.398 51.628 52.037 -0.017 0.000 0.807 71 A CB 0.858 19.846 19.000 -0.021 0.000 1.047 71 A HN 0.630 nan 8.150 nan 0.000 0.487 72 V N 0.180 120.091 119.914 -0.005 0.000 2.823 72 V HA 0.578 4.695 4.120 -0.004 0.000 0.312 72 V C -0.538 175.571 176.094 0.024 0.000 1.072 72 V CA -1.254 61.053 62.300 0.012 0.000 0.937 72 V CB 1.894 33.737 31.823 0.034 0.000 1.013 72 V HN 0.819 nan 8.190 nan 0.000 0.430 73 N N 1.682 120.407 118.700 0.042 0.000 2.492 73 N HA 0.575 5.312 4.740 -0.004 0.000 0.289 73 N C -0.552 175.077 175.510 0.198 0.000 1.133 73 N CA -0.285 52.814 53.050 0.082 0.000 0.961 73 N CB 1.995 40.496 38.487 0.024 0.000 1.186 73 N HN 0.895 nan 8.380 nan 0.000 0.493 74 T N 0.411 115.064 114.554 0.165 0.000 2.824 74 T HA 0.254 4.601 4.350 -0.004 0.000 0.282 74 T C -0.261 174.539 174.700 0.167 0.000 0.993 74 T CA -0.842 61.371 62.100 0.189 0.000 0.967 74 T CB 1.335 70.270 68.868 0.112 0.000 0.960 74 T HN 0.525 nan 8.240 nan 0.000 0.441 75 D N 0.817 121.350 120.400 0.221 0.000 2.529 75 D HA 0.263 4.901 4.640 -0.004 0.000 0.273 75 D C 0.513 176.870 176.300 0.095 0.000 1.197 75 D CA -0.734 53.340 54.000 0.122 0.000 1.070 75 D CB 0.455 41.342 40.800 0.145 0.000 1.134 75 D HN 0.172 nan 8.370 nan 0.000 0.590 76 D N -1.212 119.223 120.400 0.058 0.000 2.309 76 D HA -0.060 4.578 4.640 -0.004 0.000 0.212 76 D C 1.465 177.798 176.300 0.055 0.000 0.968 76 D CA 0.708 54.734 54.000 0.044 0.000 0.882 76 D CB 0.063 40.878 40.800 0.024 0.000 0.918 76 D HN 0.355 nan 8.370 nan 0.000 0.503 77 R N -0.927 119.621 120.500 0.080 0.000 2.300 77 R HA 0.212 4.550 4.340 -0.004 0.000 0.199 77 R C 1.295 177.639 176.300 0.072 0.000 0.920 77 R CA 0.577 56.721 56.100 0.072 0.000 1.046 77 R CB 0.670 31.019 30.300 0.081 0.000 0.984 77 R HN 0.110 nan 8.270 nan 0.000 0.493 78 G N 1.313 110.168 108.800 0.091 0.000 2.176 78 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.253 78 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.253 78 G C -0.085 174.872 174.900 0.094 0.000 0.979 78 G CA -0.186 44.964 45.100 0.083 0.000 0.641 78 G HN 0.210 nan 8.290 nan 0.000 0.530 79 E N 0.084 120.362 120.200 0.131 0.000 2.373 79 E HA 0.519 4.867 4.350 -0.004 0.000 0.263 79 E C 0.779 177.458 176.600 0.131 0.000 1.073 79 E CA -0.231 56.218 56.400 0.082 0.000 0.894 79 E CB 1.013 30.742 29.700 0.049 0.000 1.008 79 E HN 0.430 nan 8.360 nan 0.000 0.420 80 L N 1.972 123.164 121.223 -0.051 0.000 2.309 80 L HA 0.449 4.787 4.340 -0.004 0.000 0.282 80 L C -0.573 176.192 176.870 -0.176 0.000 1.036 80 L CA -0.719 54.126 54.840 0.008 0.000 0.806 80 L CB 0.708 42.767 42.059 0.000 0.000 1.220 80 L HN 0.386 nan 8.230 nan 0.000 0.429 81 W N 3.519 124.846 121.300 0.046 0.000 2.950 81 W HA 0.699 5.357 4.660 -0.004 0.000 0.340 81 W C -0.362 176.155 176.519 -0.004 0.000 1.139 81 W CA -0.508 56.880 57.345 0.072 0.000 1.188 81 W CB 1.604 31.143 29.460 0.132 0.000 1.426 81 W HN 0.240 nan 8.180 nan 0.000 0.531 82 I N -1.418 119.311 120.570 0.264 0.000 2.846 82 I HA 0.586 4.753 4.170 -0.004 0.000 0.307 82 I C 0.010 176.191 176.117 0.107 0.000 1.053 82 I CA -1.299 60.047 61.300 0.078 0.000 1.050 82 I CB 1.752 39.739 38.000 -0.023 0.000 1.239 82 I HN 0.319 nan 8.210 nan 0.000 0.439 83 E N 1.940 122.131 120.200 -0.015 0.000 2.392 83 E HA 0.034 4.382 4.350 -0.004 0.000 0.259 83 E C 0.586 177.332 176.600 0.242 0.000 1.108 83 E CA -0.349 56.104 56.400 0.089 0.000 0.916 83 E CB 1.559 31.270 29.700 0.018 0.000 0.989 83 E HN 0.665 nan 8.360 nan 0.000 0.432 84 L N 2.367 123.813 121.223 0.372 0.000 2.013 84 L HA -0.247 4.091 4.340 -0.004 0.000 0.212 84 L C 1.843 178.790 176.870 0.129 0.000 1.073 84 L CA 2.000 57.078 54.840 0.397 0.000 0.753 84 L CB -0.330 41.980 42.059 0.419 0.000 0.890 84 L HN 0.575 nan 8.230 nan 0.000 0.432 85 E N -0.741 119.506 120.200 0.080 0.000 2.106 85 E HA -0.262 4.086 4.350 -0.004 0.000 0.192 85 E C 2.074 178.630 176.600 -0.072 0.000 0.984 85 E CA 1.097 57.493 56.400 -0.007 0.000 0.806 85 E CB -0.067 29.632 29.700 -0.002 0.000 0.750 85 E HN 0.305 nan 8.360 nan 0.000 0.458 86 K N 1.131 121.488 120.400 -0.071 0.000 2.097 86 K HA -0.118 4.200 4.320 -0.004 0.000 0.205 86 K C 2.072 178.529 176.600 -0.238 0.000 1.050 86 K CA 1.066 57.270 56.287 -0.139 0.000 0.938 86 K CB -0.891 31.535 32.500 -0.124 0.000 0.718 86 K HN 0.170 nan 8.250 nan 0.000 0.442 87 C N 0.336 119.490 119.300 -0.245 0.000 2.413 87 C HA -0.056 4.401 4.460 -0.004 0.000 0.276 87 C C 2.415 177.224 174.990 -0.301 0.000 1.236 87 C CA 0.958 59.749 59.018 -0.379 0.000 1.735 87 C CB -1.116 26.280 27.740 -0.574 0.000 2.031 87 C HN 0.581 nan 8.230 nan 0.000 0.474 88 L N 0.369 121.434 121.223 -0.263 0.000 2.046 88 L HA -0.199 4.139 4.340 -0.004 0.000 0.208 88 L C 2.919 179.655 176.870 -0.223 0.000 1.077 88 L CA 1.910 56.586 54.840 -0.273 0.000 0.747 88 L CB -0.819 41.068 42.059 -0.286 0.000 0.896 88 L HN 0.457 nan 8.230 nan 0.000 0.432 89 Q N -0.171 119.510 119.800 -0.198 0.000 2.096 89 Q HA -0.215 4.123 4.340 -0.004 0.000 0.204 89 Q C 2.376 178.269 176.000 -0.180 0.000 0.982 89 Q CA 1.477 57.177 55.803 -0.172 0.000 0.850 89 Q CB -0.206 28.447 28.738 -0.143 0.000 0.901 89 Q HN 0.517 nan 8.270 nan 0.000 0.422 90 L N 0.158 121.244 121.223 -0.229 0.000 2.056 90 L HA -0.199 4.139 4.340 -0.004 0.000 0.207 90 L C 2.310 179.092 176.870 -0.147 0.000 1.078 90 L CA 0.865 55.556 54.840 -0.248 0.000 0.749 90 L CB -0.427 41.385 42.059 -0.412 0.000 0.901 90 L HN 0.263 nan 8.230 nan 0.000 0.433 91 L N -0.223 120.951 121.223 -0.081 0.000 2.046 91 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 91 L C 2.373 179.249 176.870 0.011 0.000 1.077 91 L CA 1.386 56.231 54.840 0.008 0.000 0.747 91 L CB -0.624 41.468 42.059 0.055 0.000 0.896 91 L HN 0.359 nan 8.230 nan 0.000 0.432 92 N N 0.469 119.140 118.700 -0.050 0.000 2.084 92 N HA -0.256 4.482 4.740 -0.004 0.000 0.190 92 N C 1.948 177.414 175.510 -0.074 0.000 1.030 92 N CA 1.583 54.593 53.050 -0.067 0.000 0.849 92 N CB -0.156 38.243 38.487 -0.147 0.000 1.012 92 N HN 0.185 nan 8.380 nan 0.000 0.423 93 M N -0.239 119.289 119.600 -0.121 0.000 2.108 93 M HA -0.106 4.371 4.480 -0.004 0.000 0.261 93 M C 1.109 177.253 176.300 -0.259 0.000 1.066 93 M CA 1.431 56.639 55.300 -0.154 0.000 1.107 93 M CB -0.037 32.445 32.600 -0.198 0.000 1.356 93 M HN 0.203 nan 8.290 nan 0.000 0.406 94 L N 0.049 121.099 121.223 -0.289 0.000 2.591 94 L HA 0.030 4.367 4.340 -0.004 0.000 0.228 94 L C 0.621 177.439 176.870 -0.087 0.000 1.133 94 L CA -0.151 54.506 54.840 -0.306 0.000 0.880 94 L CB -0.698 41.214 42.059 -0.245 0.000 1.033 94 L HN 0.478 nan 8.230 nan 0.000 0.450 95 N N 0.397 119.080 118.700 -0.028 0.000 2.740 95 N HA -0.226 4.512 4.740 -0.004 0.000 0.248 95 N C 0.148 175.704 175.510 0.076 0.000 1.062 95 N CA 0.586 53.660 53.050 0.040 0.000 0.704 95 N CB -1.141 37.373 38.487 0.044 0.000 0.968 95 N HN 0.359 nan 8.380 nan 0.000 0.547 96 L N -1.130 120.157 121.223 0.107 0.000 2.906 96 L HA 0.239 4.577 4.340 -0.004 0.000 0.255 96 L C 1.467 178.491 176.870 0.257 0.000 1.166 96 L CA -0.297 54.648 54.840 0.175 0.000 0.977 96 L CB -0.157 42.020 42.059 0.196 0.000 1.313 96 L HN 0.183 nan 8.230 nan 0.000 0.549 97 F N 1.542 121.539 119.950 0.079 0.000 2.146 97 F HA -0.063 4.462 4.527 -0.004 0.000 0.298 97 F C 2.160 178.037 175.800 0.127 0.000 1.096 97 F CA 1.724 59.767 58.000 0.071 0.000 1.275 97 F CB -0.158 38.822 39.000 -0.034 0.000 1.008 97 F HN 0.046 nan 8.300 nan 0.000 0.480 98 G N 0.563 109.448 108.800 0.141 0.000 2.440 98 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.218 98 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.218 98 G C 1.610 176.483 174.900 -0.045 0.000 1.154 98 G CA 1.025 46.151 45.100 0.043 0.000 0.767 98 G HN 0.421 nan 8.290 nan 0.000 0.552 99 L N -0.627 120.585 121.223 -0.019 0.000 2.127 99 L HA 0.158 4.496 4.340 -0.004 0.000 0.211 99 L C 1.653 178.341 176.870 -0.304 0.000 1.089 99 L CA 1.409 56.161 54.840 -0.147 0.000 0.757 99 L CB -0.320 41.650 42.059 -0.149 0.000 0.899 99 L HN 0.209 nan 8.230 nan 0.000 0.434 100 F N -0.611 119.252 119.950 -0.145 0.000 2.639 100 F HA 0.113 4.637 4.527 -0.004 0.000 0.300 100 F C 2.052 177.740 175.800 -0.187 0.000 1.109 100 F CA 0.082 58.010 58.000 -0.121 0.000 1.335 100 F CB -0.310 38.689 39.000 -0.001 0.000 1.014 100 F HN 0.251 nan 8.300 nan 0.000 0.537 101 Q N -0.116 119.580 119.800 -0.173 0.000 2.152 101 Q HA -0.233 4.104 4.340 -0.004 0.000 0.206 101 Q C 0.736 176.702 176.000 -0.056 0.000 0.985 101 Q CA 2.076 57.743 55.803 -0.227 0.000 0.863 101 Q CB -0.438 28.215 28.738 -0.142 0.000 0.904 101 Q HN 0.252 nan 8.270 nan 0.000 0.422 102 D N 0.865 121.236 120.400 -0.048 0.000 2.348 102 D HA 0.027 4.664 4.640 -0.004 0.000 0.216 102 D C 1.233 177.508 176.300 -0.041 0.000 0.970 102 D CA 1.084 55.061 54.000 -0.038 0.000 0.889 102 D CB 0.169 40.939 40.800 -0.051 0.000 0.912 102 D HN 0.485 nan 8.370 nan 0.000 0.524 103 A N -0.546 122.246 122.820 -0.047 0.000 2.275 103 A HA 0.194 4.511 4.320 -0.004 0.000 0.212 103 A C 0.115 177.421 177.584 -0.465 0.000 1.201 103 A CA -0.046 51.865 52.037 -0.209 0.000 0.843 103 A CB 0.028 18.910 19.000 -0.198 0.000 0.873 103 A HN 0.002 nan 8.150 nan 0.000 0.492 104 F N 0.015 119.983 119.950 0.030 0.000 2.556 104 F HA 0.489 5.014 4.527 -0.003 0.000 0.314 104 F C 0.133 175.983 175.800 0.083 0.000 1.106 104 F CA -0.850 57.210 58.000 0.100 0.000 0.911 104 F CB 1.790 40.895 39.000 0.175 0.000 1.190 104 F HN 0.333 nan 8.300 nan 0.000 0.448 105 E N 1.374 121.741 120.200 0.279 0.000 2.410 105 E HA 0.549 4.897 4.350 -0.004 0.000 0.269 105 E C -1.490 175.288 176.600 0.296 0.000 0.937 105 E CA -0.917 55.576 56.400 0.156 0.000 0.793 105 E CB 1.606 31.354 29.700 0.081 0.000 1.314 105 E HN 0.179 nan 8.360 nan 0.000 0.447 106 F N 2.111 122.142 119.950 0.136 0.000 2.518 106 F HA 0.045 4.570 4.527 -0.004 0.000 0.359 106 F C 1.294 177.151 175.800 0.095 0.000 1.118 106 F CA -0.854 57.210 58.000 0.108 0.000 1.287 106 F CB 0.260 39.307 39.000 0.078 0.000 1.132 106 F HN 0.532 nan 8.300 nan 0.000 0.587 107 E N 1.008 121.369 120.200 0.268 0.000 2.458 107 E HA -0.073 4.275 4.350 -0.004 0.000 0.264 107 E C -0.583 176.100 176.600 0.138 0.000 1.097 107 E CA -0.486 56.009 56.400 0.159 0.000 0.973 107 E CB 0.434 30.189 29.700 0.093 0.000 0.963 107 E HN 0.461 nan 8.360 nan 0.000 0.451 108 E N 2.221 122.481 120.200 0.100 0.000 2.338 108 E HA 0.172 4.519 4.350 -0.004 0.000 0.272 108 E C -1.851 174.782 176.600 0.056 0.000 1.029 108 E CA -1.480 54.968 56.400 0.079 0.000 0.872 108 E CB 0.480 30.217 29.700 0.062 0.000 1.015 108 E HN 0.415 nan 8.360 nan 0.000 0.417 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.118 63.100 0.030 0.000 0.800 109 P CB 0.000 31.720 31.700 0.033 0.000 0.726