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 1ibv_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 2 E N 0.187 120.381 120.200 -0.010 0.000 2.267 2 E HA -0.094 4.256 4.350 0.000 0.000 0.197 2 E C 1.492 178.085 176.600 -0.013 0.000 0.998 2 E CA 1.592 57.986 56.400 -0.010 0.000 0.830 2 E CB -0.316 29.380 29.700 -0.008 0.000 0.751 2 E HN 0.590 nan 8.360 nan 0.000 0.491 3 L N 0.663 121.877 121.223 -0.015 0.000 2.056 3 L HA -0.120 4.221 4.340 0.000 0.000 0.207 3 L C 1.553 178.410 176.870 -0.022 0.000 1.078 3 L CA 2.057 56.887 54.840 -0.018 0.000 0.749 3 L CB -0.585 41.462 42.059 -0.021 0.000 0.901 3 L HN 0.079 nan 8.230 nan 0.000 0.433 4 D N -0.027 120.359 120.400 -0.024 0.000 2.149 4 D HA -0.220 4.420 4.640 0.000 0.000 0.198 4 D C 2.083 178.370 176.300 -0.022 0.000 0.990 4 D CA 1.491 55.475 54.000 -0.027 0.000 0.839 4 D CB 0.059 40.843 40.800 -0.027 0.000 0.948 4 D HN 0.543 nan 8.370 nan 0.000 0.460 5 A N 1.504 124.314 122.820 -0.017 0.000 1.908 5 A HA -0.231 4.089 4.320 0.000 0.000 0.218 5 A C 2.119 179.695 177.584 -0.014 0.000 1.181 5 A CA 1.516 53.545 52.037 -0.013 0.000 0.627 5 A CB -0.340 18.654 19.000 -0.011 0.000 0.818 5 A HN 0.165 nan 8.150 nan 0.000 0.445 6 K N -0.851 119.540 120.400 -0.014 0.000 2.025 6 K HA -0.049 4.271 4.320 0.000 0.000 0.207 6 K C 1.780 178.370 176.600 -0.017 0.000 1.049 6 K CA 1.128 57.407 56.287 -0.014 0.000 0.933 6 K CB -0.338 32.154 32.500 -0.014 0.000 0.714 6 K HN 0.266 nan 8.250 nan 0.000 0.438 7 L N 2.045 123.254 121.223 -0.022 0.000 2.042 7 L HA -0.195 4.145 4.340 0.000 0.000 0.210 7 L C 1.599 178.455 176.870 -0.024 0.000 1.076 7 L CA 1.714 56.538 54.840 -0.028 0.000 0.749 7 L CB -1.186 40.849 42.059 -0.040 0.000 0.893 7 L HN 0.252 nan 8.230 nan 0.000 0.432 8 N N -0.621 118.067 118.700 -0.021 0.000 2.149 8 N HA -0.210 4.530 4.740 0.000 0.000 0.188 8 N C 1.482 176.985 175.510 -0.012 0.000 1.019 8 N CA 0.929 53.969 53.050 -0.017 0.000 0.857 8 N CB -0.085 38.394 38.487 -0.014 0.000 0.997 8 N HN 0.359 nan 8.380 nan 0.000 0.426 9 K N 0.544 120.937 120.400 -0.011 0.000 2.442 9 K HA -0.018 4.303 4.320 0.000 0.000 0.198 9 K C 1.233 177.828 176.600 -0.007 0.000 1.042 9 K CA 0.591 56.873 56.287 -0.008 0.000 0.958 9 K CB 0.120 32.615 32.500 -0.007 0.000 0.766 9 K HN 0.276 nan 8.250 nan 0.000 0.474 10 L N -1.063 120.155 121.223 -0.009 0.000 2.585 10 L HA 0.169 4.509 4.340 0.000 0.000 0.226 10 L C 1.073 177.939 176.870 -0.007 0.000 1.113 10 L CA 0.237 55.072 54.840 -0.008 0.000 0.876 10 L CB 0.382 42.435 42.059 -0.011 0.000 1.072 10 L HN 0.366 nan 8.230 nan 0.000 0.468 11 G N 0.470 109.265 108.800 -0.008 0.000 2.141 11 G HA2 -0.211 3.749 3.960 0.000 0.000 0.231 11 G HA3 -0.211 3.749 3.960 0.000 0.000 0.231 11 G C 0.016 174.911 174.900 -0.008 0.000 0.984 11 G CA -0.071 45.026 45.100 -0.005 0.000 0.660 11 G HN 0.074 nan 8.290 nan 0.000 0.525 12 V N 1.022 120.925 119.914 -0.017 0.000 2.612 12 V HA 0.716 4.836 4.120 0.000 0.000 0.301 12 V C -0.018 176.053 176.094 -0.037 0.000 1.046 12 V CA 0.159 62.441 62.300 -0.029 0.000 0.946 12 V CB 1.850 33.648 31.823 -0.041 0.000 1.003 12 V HN 0.653 nan 8.190 nan 0.000 0.459 13 D N 1.715 122.086 120.400 -0.048 0.000 2.859 13 D HA 0.438 5.078 4.640 0.000 0.000 0.223 13 D C -0.315 175.934 176.300 -0.085 0.000 1.218 13 D CA -0.890 53.079 54.000 -0.051 0.000 0.850 13 D CB 1.500 42.284 40.800 -0.027 0.000 1.656 13 D HN 0.316 nan 8.370 nan 0.000 0.484 14 R N 1.734 122.177 120.500 -0.095 0.000 2.586 14 R HA 0.322 4.662 4.340 0.000 0.000 0.306 14 R C -0.014 176.237 176.300 -0.082 0.000 1.079 14 R CA -0.475 55.542 56.100 -0.138 0.000 1.083 14 R CB -0.200 30.016 30.300 -0.140 0.000 1.306 14 R HN 0.464 nan 8.270 nan 0.000 0.567 15 I N 1.391 121.935 120.570 -0.043 0.000 2.496 15 I HA 0.152 4.322 4.170 0.000 0.000 0.285 15 I C 0.359 176.484 176.117 0.013 0.000 1.080 15 I CA -0.007 61.286 61.300 -0.012 0.000 1.404 15 I CB 1.243 39.242 38.000 -0.002 0.000 1.403 15 I HN 0.088 nan 8.210 nan 0.000 0.539 16 A N 8.242 131.077 122.820 0.026 0.000 2.876 16 A HA 0.564 4.884 4.320 0.000 0.000 0.309 16 A C -0.789 176.823 177.584 0.046 0.000 1.168 16 A CA -0.413 51.660 52.037 0.060 0.000 0.762 16 A CB 0.211 19.262 19.000 0.085 0.000 1.262 16 A HN 0.447 nan 8.150 nan 0.000 0.435 17 I N 1.124 121.714 120.570 0.033 0.000 2.441 17 I HA 0.455 4.625 4.170 0.000 0.000 0.295 17 I C 0.653 176.771 176.117 0.001 0.000 0.994 17 I CA -0.363 60.949 61.300 0.020 0.000 1.144 17 I CB 1.801 39.811 38.000 0.016 0.000 1.314 17 I HN 0.500 nan 8.210 nan 0.000 0.445 18 S N 7.372 123.068 115.700 -0.006 0.000 2.480 18 S HA 0.503 4.973 4.470 0.000 0.000 0.286 18 S C -1.497 173.087 174.600 -0.028 0.000 1.180 18 S CA -1.122 57.043 58.200 -0.058 0.000 1.075 18 S CB 1.120 64.297 63.200 -0.039 0.000 0.996 18 S HN 0.528 nan 8.310 nan 0.000 0.487 19 P HA 0.143 nan 4.420 nan 0.000 0.257 19 P C -0.507 176.941 177.300 0.246 0.000 1.281 19 P CA -0.034 63.106 63.100 0.067 0.000 0.826 19 P CB -0.001 31.738 31.700 0.064 0.000 1.237 20 Y N 0.974 121.318 120.300 0.073 0.000 2.408 20 Y HA 0.384 4.934 4.550 0.000 0.000 0.324 20 Y C 1.206 177.094 175.900 -0.020 0.000 1.302 20 Y CA -2.287 55.857 58.100 0.073 0.000 1.384 20 Y CB 0.405 38.993 38.460 0.213 0.000 1.367 20 Y HN -0.229 nan 8.280 nan 0.000 0.525 21 K N 1.125 121.542 120.400 0.029 0.000 2.211 21 K HA 0.189 4.510 4.320 0.000 0.000 0.275 21 K C 0.394 176.778 176.600 -0.361 0.000 1.024 21 K CA 0.118 56.306 56.287 -0.166 0.000 0.887 21 K CB 0.668 33.017 32.500 -0.251 0.000 1.084 21 K HN 0.762 nan 8.250 nan 0.000 0.463 22 Q N 2.463 122.128 119.800 -0.224 0.000 2.755 22 Q HA -0.216 4.124 4.340 0.000 0.000 0.190 22 Q C -0.774 175.200 176.000 -0.043 0.000 2.840 22 Q CA 1.625 57.288 55.803 -0.233 0.000 0.265 22 Q CB -0.851 27.608 28.738 -0.466 0.000 0.240 22 Q HN 0.699 nan 8.270 nan 0.000 0.447 23 W N 2.788 124.165 121.300 0.127 0.000 2.150 23 W HA 0.365 5.025 4.660 0.000 0.000 0.341 23 W C 0.822 177.412 176.519 0.119 0.000 1.276 23 W CA 0.603 58.035 57.345 0.146 0.000 1.238 23 W CB -0.235 29.353 29.460 0.213 0.000 1.128 23 W HN 0.332 nan 8.180 nan 0.000 0.581 24 T N 0.992 115.745 114.554 0.331 0.000 2.881 24 T HA 0.779 5.129 4.350 0.000 0.000 0.278 24 T C -0.005 174.771 174.700 0.127 0.000 0.982 24 T CA -0.887 61.316 62.100 0.171 0.000 0.989 24 T CB 1.964 70.908 68.868 0.127 0.000 1.058 24 T HN 0.315 nan 8.240 nan 0.000 0.529 25 R N -1.091 119.432 120.500 0.038 0.000 2.855 25 R HA 0.656 4.996 4.340 0.000 0.000 0.266 25 R C 0.051 176.360 176.300 0.015 0.000 1.034 25 R CA -1.136 54.954 56.100 -0.016 0.000 0.944 25 R CB 1.895 32.102 30.300 -0.154 0.000 1.219 25 R HN 0.884 nan 8.270 nan 0.000 0.474 26 G N 0.241 109.047 108.800 0.009 0.000 2.448 26 G HA2 0.169 4.129 3.960 0.000 0.000 0.285 26 G HA3 0.169 4.129 3.960 0.000 0.000 0.285 26 G C -1.048 173.897 174.900 0.076 0.000 1.176 26 G CA -0.137 44.987 45.100 0.041 0.000 0.852 26 G HN 0.492 nan 8.290 nan 0.000 0.530 27 Y N 1.397 121.692 120.300 -0.009 0.000 2.712 27 Y HA 0.165 4.716 4.550 0.000 0.000 0.333 27 Y C 1.523 177.427 175.900 0.008 0.000 1.225 27 Y CA 0.714 58.826 58.100 0.020 0.000 1.499 27 Y CB 0.353 38.821 38.460 0.013 0.000 1.288 27 Y HN 0.713 nan 8.280 nan 0.000 0.575 28 M N 0.769 120.033 119.600 -0.560 0.000 2.995 28 M HA -0.272 4.208 4.480 0.000 0.000 0.207 28 M C -0.128 176.045 176.300 -0.212 0.000 0.593 28 M CA 1.039 56.047 55.300 -0.487 0.000 0.791 28 M CB -1.085 31.227 32.600 -0.480 0.000 2.827 28 M HN 0.652 nan 8.290 nan 0.000 0.293 29 E N 3.515 123.637 120.200 -0.130 0.000 2.384 29 E HA 0.152 4.502 4.350 0.000 0.000 0.266 29 E C -1.943 174.613 176.600 -0.074 0.000 1.012 29 E CA -1.217 55.134 56.400 -0.081 0.000 0.901 29 E CB 0.324 29.985 29.700 -0.065 0.000 0.967 29 E HN 0.184 nan 8.360 nan 0.000 0.435 30 P HA -0.026 nan 4.420 nan 0.000 0.271 30 P C 0.636 177.921 177.300 -0.024 0.000 1.218 30 P CA 0.408 63.489 63.100 -0.031 0.000 0.780 30 P CB 0.982 32.675 31.700 -0.012 0.000 0.901 31 G N 1.831 110.621 108.800 -0.016 0.000 2.258 31 G HA2 -0.207 3.753 3.960 0.000 0.000 0.233 31 G HA3 -0.207 3.753 3.960 0.000 0.000 0.233 31 G C 0.362 175.244 174.900 -0.030 0.000 1.006 31 G CA -0.338 44.757 45.100 -0.008 0.000 0.620 31 G HN 0.589 nan 8.290 nan 0.000 0.511 32 N N 0.782 119.452 118.700 -0.050 0.000 2.479 32 N HA 0.454 5.194 4.740 0.000 0.000 0.257 32 N C 0.330 175.835 175.510 -0.009 0.000 1.232 32 N CA 0.301 53.326 53.050 -0.041 0.000 0.920 32 N CB 0.552 39.022 38.487 -0.028 0.000 1.105 32 N HN 0.432 nan 8.380 nan 0.000 0.444 33 I N 0.805 121.376 120.570 0.003 0.000 2.354 33 I HA 0.486 4.656 4.170 0.000 0.000 0.292 33 I C 0.933 177.064 176.117 0.024 0.000 0.989 33 I CA -0.308 60.999 61.300 0.012 0.000 1.188 33 I CB 1.032 39.039 38.000 0.011 0.000 1.342 33 I HN 0.586 nan 8.210 nan 0.000 0.457 34 G N 4.962 113.778 108.800 0.027 0.000 2.555 34 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 34 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 34 G C -0.683 174.253 174.900 0.060 0.000 1.275 34 G CA -0.838 44.282 45.100 0.034 0.000 0.871 34 G HN 0.585 nan 8.290 nan 0.000 0.603 35 N N 0.473 119.210 118.700 0.062 0.000 2.401 35 N HA 0.417 5.157 4.740 0.000 0.000 0.264 35 N C 0.745 176.325 175.510 0.115 0.000 1.238 35 N CA 0.640 53.755 53.050 0.108 0.000 0.889 35 N CB 1.215 39.742 38.487 0.067 0.000 1.196 35 N HN 1.020 nan 8.380 nan 0.000 0.511 36 G N -0.139 108.704 108.800 0.072 0.000 3.175 36 G HA2 0.663 4.623 3.960 0.000 0.000 0.255 36 G HA3 0.663 4.623 3.960 0.000 0.000 0.255 36 G C -1.531 173.335 174.900 -0.058 0.000 1.352 36 G CA -0.490 44.534 45.100 -0.127 0.000 1.037 36 G HN 0.119 nan 8.290 nan 0.000 0.556 37 Y N -3.162 117.052 120.300 -0.144 0.000 2.656 37 Y HA 0.740 5.291 4.550 0.000 0.000 0.334 37 Y C -1.190 174.648 175.900 -0.103 0.000 1.179 37 Y CA -1.767 56.239 58.100 -0.156 0.000 1.050 37 Y CB 1.034 39.219 38.460 -0.458 0.000 1.308 37 Y HN 0.484 nan 8.280 nan 0.000 0.456 38 V N 1.511 121.554 119.914 0.216 0.000 2.680 38 V HA 0.807 4.927 4.120 0.000 0.000 0.309 38 V C -0.336 175.827 176.094 0.115 0.000 1.052 38 V CA -0.256 62.126 62.300 0.136 0.000 0.908 38 V CB 1.760 33.628 31.823 0.076 0.000 1.001 38 V HN 1.081 nan 8.190 nan 0.000 0.431 39 T N 1.699 116.305 114.554 0.086 0.000 2.831 39 T HA 0.915 5.265 4.350 0.000 0.000 0.287 39 T C -0.321 174.395 174.700 0.027 0.000 1.070 39 T CA 0.175 62.295 62.100 0.033 0.000 1.010 39 T CB 1.973 70.843 68.868 0.004 0.000 1.264 39 T HN 1.204 nan 8.240 nan 0.000 0.532 40 G N 0.381 109.188 108.800 0.012 0.000 2.600 40 G HA2 0.588 4.549 3.960 0.000 0.000 0.293 40 G HA3 0.588 4.549 3.960 0.000 0.000 0.293 40 G C -2.352 172.552 174.900 0.006 0.000 1.408 40 G CA -0.700 44.408 45.100 0.013 0.000 0.782 40 G HN 0.677 nan 8.290 nan 0.000 0.482 41 L N 0.798 122.026 121.223 0.008 0.000 2.305 41 L HA 0.675 5.015 4.340 0.000 0.000 0.284 41 L C 0.082 176.955 176.870 0.006 0.000 1.013 41 L CA -0.574 54.269 54.840 0.005 0.000 0.819 41 L CB 1.843 43.906 42.059 0.007 0.000 1.227 41 L HN 0.579 nan 8.230 nan 0.000 0.417 42 K N 3.351 123.753 120.400 0.003 0.000 2.541 42 K HA 0.774 5.094 4.320 0.000 0.000 0.250 42 K C -1.677 174.925 176.600 0.003 0.000 0.950 42 K CA -0.589 55.699 56.287 0.002 0.000 0.805 42 K CB 1.944 34.441 32.500 -0.005 0.000 1.166 42 K HN 0.402 nan 8.250 nan 0.000 0.430 43 V N 0.446 120.363 119.914 0.005 0.000 2.525 43 V HA 0.665 4.785 4.120 0.000 0.000 0.299 43 V C -1.047 175.052 176.094 0.008 0.000 1.034 43 V CA -0.704 61.601 62.300 0.008 0.000 0.863 43 V CB 1.691 33.520 31.823 0.009 0.000 0.999 43 V HN 0.780 nan 8.190 nan 0.000 0.423 44 D N 2.270 122.675 120.400 0.008 0.000 2.622 44 D HA 0.798 5.438 4.640 0.000 0.000 0.255 44 D C -0.869 175.439 176.300 0.013 0.000 1.246 44 D CA -0.246 53.759 54.000 0.007 0.000 0.795 44 D CB 2.703 43.502 40.800 -0.002 0.000 1.369 44 D HN 1.040 nan 8.370 nan 0.000 0.425 45 A N 0.076 122.903 122.820 0.013 0.000 2.414 45 A HA 0.844 5.165 4.320 0.000 0.000 0.306 45 A C -0.352 177.241 177.584 0.015 0.000 1.054 45 A CA -0.420 51.628 52.037 0.018 0.000 0.724 45 A CB 2.118 21.129 19.000 0.018 0.000 1.267 45 A HN 0.493 nan 8.150 nan 0.000 0.418 46 G N -0.404 108.408 108.800 0.021 0.000 2.605 46 G HA2 0.786 4.746 3.960 0.000 0.000 0.296 46 G HA3 0.786 4.746 3.960 0.000 0.000 0.296 46 G C -0.629 174.284 174.900 0.023 0.000 1.304 46 G CA 0.018 45.129 45.100 0.018 0.000 0.941 46 G HN 1.928 nan 8.290 nan 0.000 0.475 47 V N -1.603 118.323 119.914 0.019 0.000 3.155 47 V HA 1.036 5.156 4.120 0.000 0.000 0.313 47 V C -0.574 175.531 176.094 0.019 0.000 1.162 47 V CA -1.419 60.892 62.300 0.019 0.000 1.048 47 V CB 1.959 33.791 31.823 0.015 0.000 1.092 47 V HN 1.258 nan 8.190 nan 0.000 0.447 48 R N 0.200 120.711 120.500 0.017 0.000 2.604 48 R HA 0.410 4.751 4.340 0.000 0.000 0.261 48 R C -1.881 174.426 176.300 0.013 0.000 1.080 48 R CA -0.367 55.743 56.100 0.016 0.000 0.917 48 R CB 1.596 31.907 30.300 0.020 0.000 1.252 48 R HN 0.818 nan 8.270 nan 0.000 0.456 49 D N 2.908 123.314 120.400 0.011 0.000 2.425 49 D HA 0.059 4.699 4.640 0.000 0.000 0.247 49 D C -0.283 176.022 176.300 0.009 0.000 1.147 49 D CA 0.153 54.158 54.000 0.009 0.000 0.879 49 D CB 1.075 41.880 40.800 0.008 0.000 1.179 49 D HN 0.317 nan 8.370 nan 0.000 0.456 50 K N 1.225 121.629 120.400 0.007 0.000 2.485 50 K HA 0.097 4.417 4.320 0.000 0.000 0.277 50 K C -0.073 176.531 176.600 0.006 0.000 0.990 50 K CA 0.040 56.331 56.287 0.007 0.000 0.994 50 K CB 0.364 32.867 32.500 0.005 0.000 0.906 50 K HN 0.455 nan 8.250 nan 0.000 0.488 51 S N 1.270 116.973 115.700 0.005 0.000 2.810 51 S HA 0.320 4.790 4.470 0.000 0.000 0.315 51 S C -0.122 174.480 174.600 0.003 0.000 1.138 51 S CA -0.362 57.840 58.200 0.005 0.000 0.889 51 S CB 0.990 64.194 63.200 0.005 0.000 1.236 51 S HN 0.656 nan 8.310 nan 0.000 0.548 52 D N -0.010 120.392 120.400 0.002 0.000 2.325 52 D HA 0.023 4.663 4.640 0.000 0.000 0.234 52 D C -0.684 175.617 176.300 0.000 0.000 1.122 52 D CA -0.208 53.792 54.000 0.001 0.000 0.850 52 D CB -0.841 39.959 40.800 0.001 0.000 0.921 52 D HN 0.444 nan 8.370 nan 0.000 0.513 53 N N 1.443 120.144 118.700 0.001 0.000 2.626 53 N HA 0.102 4.843 4.740 0.000 0.000 0.242 53 N C 0.473 175.983 175.510 0.000 0.000 1.005 53 N CA -0.489 52.561 53.050 0.001 0.000 0.905 53 N CB 1.161 39.649 38.487 0.002 0.000 1.128 53 N HN -0.016 nan 8.380 nan 0.000 0.512 54 N N 0.665 119.364 118.700 -0.003 0.000 2.069 54 N HA -0.117 4.623 4.740 0.000 0.000 0.191 54 N C 1.586 177.093 175.510 -0.006 0.000 1.031 54 N CA 1.168 54.215 53.050 -0.005 0.000 0.852 54 N CB 0.220 38.702 38.487 -0.008 0.000 1.018 54 N HN 0.173 nan 8.380 nan 0.000 0.423 55 V N 2.458 122.367 119.914 -0.008 0.000 2.220 55 V HA -0.225 3.896 4.120 0.000 0.000 0.246 55 V C 2.558 178.651 176.094 -0.001 0.000 1.049 55 V CA 1.455 63.749 62.300 -0.011 0.000 1.003 55 V CB -0.737 31.079 31.823 -0.012 0.000 0.634 55 V HN 0.244 nan 8.190 nan 0.000 0.444 56 L N -0.030 121.195 121.223 0.005 0.000 2.081 56 L HA -0.229 4.111 4.340 0.000 0.000 0.212 56 L C 2.389 179.270 176.870 0.019 0.000 1.080 56 L CA 1.641 56.489 54.840 0.013 0.000 0.754 56 L CB -0.878 41.188 42.059 0.010 0.000 0.893 56 L HN 0.391 nan 8.230 nan 0.000 0.433 57 D N 0.082 120.491 120.400 0.015 0.000 2.144 57 D HA -0.123 4.517 4.640 0.000 0.000 0.199 57 D C 2.126 178.443 176.300 0.028 0.000 0.984 57 D CA 1.505 55.516 54.000 0.019 0.000 0.834 57 D CB -0.230 40.577 40.800 0.012 0.000 0.955 57 D HN 0.374 nan 8.370 nan 0.000 0.465 58 G N 1.339 110.151 108.800 0.020 0.000 2.404 58 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 58 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 58 G C 1.667 176.612 174.900 0.076 0.000 1.174 58 G CA 0.183 45.298 45.100 0.024 0.000 0.780 58 G HN 0.140 nan 8.290 nan 0.000 0.537 59 I N 0.993 121.604 120.570 0.069 0.000 2.069 59 I HA -0.182 3.988 4.170 0.000 0.000 0.237 59 I C 3.009 179.206 176.117 0.133 0.000 1.053 59 I CA 1.044 62.418 61.300 0.123 0.000 1.311 59 I CB -1.330 36.713 38.000 0.071 0.000 1.030 59 I HN 0.040 nan 8.210 nan 0.000 0.398 60 V N 1.632 121.590 119.914 0.073 0.000 2.255 60 V HA -0.295 3.825 4.120 0.000 0.000 0.247 60 V C 2.762 178.886 176.094 0.051 0.000 1.051 60 V CA 2.364 64.693 62.300 0.049 0.000 1.018 60 V CB -1.149 30.693 31.823 0.032 0.000 0.641 60 V HN 0.594 nan 8.190 nan 0.000 0.445 61 S N -0.146 115.593 115.700 0.065 0.000 2.383 61 S HA -0.303 4.167 4.470 0.000 0.000 0.229 61 S C 1.927 176.582 174.600 0.092 0.000 1.030 61 S CA 1.926 60.164 58.200 0.064 0.000 1.002 61 S CB -0.847 62.390 63.200 0.061 0.000 0.829 61 S HN 0.686 nan 8.310 nan 0.000 0.467 62 Y N 2.179 122.471 120.300 -0.013 0.000 2.553 62 Y HA 0.233 4.783 4.550 0.000 0.000 0.303 62 Y C 1.347 177.231 175.900 -0.027 0.000 1.194 62 Y CA 0.211 58.299 58.100 -0.020 0.000 1.305 62 Y CB -0.437 38.011 38.460 -0.021 0.000 1.045 62 Y HN 0.386 nan 8.280 nan 0.000 0.514 63 D N -1.269 119.067 120.400 -0.107 0.000 2.514 63 D HA 0.057 4.697 4.640 0.000 0.000 0.249 63 D C 1.940 178.168 176.300 -0.119 0.000 1.036 63 D CA 0.233 54.129 54.000 -0.173 0.000 0.911 63 D CB 0.292 41.051 40.800 -0.068 0.000 1.145 63 D HN 0.104 nan 8.370 nan 0.000 0.495 64 R N 0.509 120.978 120.500 -0.052 0.000 2.148 64 R HA 0.058 4.398 4.340 0.000 0.000 0.227 64 R C 1.979 178.257 176.300 -0.037 0.000 1.103 64 R CA 1.035 57.120 56.100 -0.025 0.000 0.983 64 R CB -0.117 30.183 30.300 -0.000 0.000 0.874 64 R HN 0.150 nan 8.270 nan 0.000 0.451 65 A N 1.433 124.216 122.820 -0.061 0.000 1.930 65 A HA -0.108 4.213 4.320 0.000 0.000 0.215 65 A C 1.855 179.372 177.584 -0.111 0.000 1.176 65 A CA 0.836 52.837 52.037 -0.060 0.000 0.632 65 A CB -0.108 18.873 19.000 -0.032 0.000 0.819 65 A HN 0.256 nan 8.150 nan 0.000 0.445 66 E N -0.335 119.738 120.200 -0.213 0.000 2.150 66 E HA -0.119 4.231 4.350 0.000 0.000 0.193 66 E C 1.891 178.362 176.600 -0.215 0.000 0.985 66 E CA 1.529 57.768 56.400 -0.268 0.000 0.814 66 E CB -0.211 29.242 29.700 -0.413 0.000 0.752 66 E HN 0.807 nan 8.360 nan 0.000 0.466 67 T N -1.145 113.334 114.554 -0.125 0.000 3.100 67 T HA 0.075 4.425 4.350 0.000 0.000 0.253 67 T C 0.744 175.507 174.700 0.105 0.000 1.118 67 T CA -0.101 62.020 62.100 0.035 0.000 1.058 67 T CB 0.195 69.125 68.868 0.104 0.000 0.953 67 T HN -0.134 nan 8.240 nan 0.000 0.515 68 K N 1.233 121.652 120.400 0.031 0.000 2.144 68 K HA 0.235 4.555 4.320 0.000 0.000 0.270 68 K C 0.424 177.051 176.600 0.044 0.000 1.005 68 K CA -0.501 55.809 56.287 0.038 0.000 0.932 68 K CB 0.392 32.901 32.500 0.015 0.000 1.021 68 K HN 0.054 nan 8.250 nan 0.000 0.462 69 N N 0.351 119.080 118.700 0.048 0.000 1.347 69 N HA -0.326 4.414 4.740 0.000 0.000 0.141 69 N C -0.638 174.915 175.510 0.070 0.000 0.677 69 N CA 1.959 55.037 53.050 0.046 0.000 1.016 69 N CB -1.476 37.029 38.487 0.029 0.000 1.268 69 N HN 0.749 nan 8.380 nan 0.000 0.487 70 A N 0.908 123.761 122.820 0.056 0.000 2.491 70 A HA 0.232 4.552 4.320 0.000 0.000 0.261 70 A C -0.278 177.364 177.584 0.097 0.000 1.101 70 A CA 0.076 52.156 52.037 0.072 0.000 0.772 70 A CB -0.604 18.421 19.000 0.041 0.000 1.043 70 A HN 0.431 nan 8.150 nan 0.000 0.501 71 Y N 3.628 123.928 120.300 0.000 0.000 2.402 71 Y HA 0.421 4.971 4.550 0.000 0.000 0.333 71 Y C 0.719 176.611 175.900 -0.012 0.000 1.076 71 Y CA 0.074 58.170 58.100 -0.007 0.000 1.299 71 Y CB 0.623 39.087 38.460 0.007 0.000 1.197 71 Y HN 0.650 nan 8.280 nan 0.000 0.517 72 I N 3.040 123.270 120.570 -0.566 0.000 3.114 72 I HA 0.417 4.587 4.170 0.000 0.000 0.326 72 I C 1.145 176.842 176.117 -0.700 0.000 1.510 72 I CA -0.223 60.793 61.300 -0.474 0.000 0.918 72 I CB 0.139 37.997 38.000 -0.237 0.000 1.561 72 I HN 0.733 nan 8.210 nan 0.000 0.565 73 G N 2.032 109.957 108.800 -1.458 0.000 2.812 73 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 73 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 73 G C 0.807 175.458 174.900 -0.415 0.000 1.287 73 G CA 0.989 45.498 45.100 -0.985 0.000 0.796 73 G HN 0.662 nan 8.290 nan 0.000 0.649 74 Q N 0.167 119.803 119.800 -0.272 0.000 3.135 74 Q HA 0.440 4.780 4.340 0.000 0.000 0.344 74 Q C -1.075 174.835 176.000 -0.151 0.000 1.321 74 Q CA -0.474 55.238 55.803 -0.151 0.000 1.050 74 Q CB 0.628 29.317 28.738 -0.081 0.000 1.498 74 Q HN 0.260 nan 8.270 nan 0.000 0.503 75 I N 0.758 121.227 120.570 -0.168 0.000 2.525 75 I HA 0.133 4.303 4.170 0.000 0.000 0.301 75 I C 0.060 176.132 176.117 -0.075 0.000 0.992 75 I CA -0.696 60.529 61.300 -0.124 0.000 1.162 75 I CB 1.535 39.451 38.000 -0.141 0.000 1.332 75 I HN 0.191 nan 8.210 nan 0.000 0.458 76 N N 6.653 125.325 118.700 -0.047 0.000 2.521 76 N HA 0.240 4.980 4.740 0.000 0.000 0.236 76 N C -0.570 174.937 175.510 -0.004 0.000 1.067 76 N CA -0.222 52.819 53.050 -0.017 0.000 0.939 76 N CB 0.933 39.411 38.487 -0.016 0.000 1.201 76 N HN 0.557 nan 8.380 nan 0.000 0.511 77 M N 2.113 121.727 119.600 0.024 0.000 2.143 77 M HA 0.110 4.590 4.480 0.000 0.000 0.348 77 M C -0.431 175.890 176.300 0.034 0.000 1.375 77 M CA 0.215 55.539 55.300 0.040 0.000 1.124 77 M CB 0.246 32.909 32.600 0.104 0.000 1.669 77 M HN 0.211 nan 8.290 nan 0.000 0.469 78 T N 3.409 117.972 114.554 0.015 0.000 2.902 78 T HA 0.404 4.754 4.350 0.000 0.000 0.283 78 T C -0.336 174.366 174.700 0.004 0.000 1.009 78 T CA -0.498 61.605 62.100 0.006 0.000 1.051 78 T CB 1.363 70.231 68.868 -0.001 0.000 0.999 78 T HN 0.599 nan 8.240 nan 0.000 0.474 79 T N 2.538 117.091 114.554 -0.002 0.000 2.795 79 T HA 0.655 5.005 4.350 0.000 0.000 0.282 79 T C -0.249 174.445 174.700 -0.010 0.000 0.980 79 T CA -0.622 61.474 62.100 -0.007 0.000 1.012 79 T CB 1.110 69.970 68.868 -0.014 0.000 0.936 79 T HN 0.730 nan 8.240 nan 0.000 0.457 80 A N 2.870 125.682 122.820 -0.014 0.000 2.342 80 A HA 0.858 5.178 4.320 0.000 0.000 0.323 80 A C 0.095 177.669 177.584 -0.017 0.000 1.125 80 A CA -0.713 51.314 52.037 -0.016 0.000 0.785 80 A CB 1.014 19.997 19.000 -0.029 0.000 1.221 80 A HN 0.880 nan 8.150 nan 0.000 0.463 81 S N 0.000 115.692 115.700 -0.013 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 81 S CB 0.000 63.193 63.200 -0.011 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000