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 1y4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKTFKVVSD SGIHARPATI LVQTASKFNS EIQLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIPKGATI KITAEGADAA EAMAALTDTL AKEGLAE 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 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 E N 0.760 120.950 120.200 -0.016 0.000 2.383 3 E HA 0.821 5.171 4.350 0.000 0.000 0.275 3 E C -0.982 175.593 176.600 -0.041 0.000 0.918 3 E CA -0.784 55.609 56.400 -0.010 0.000 0.764 3 E CB 1.968 31.662 29.700 -0.009 0.000 1.252 3 E HN 0.673 nan 8.360 nan 0.000 0.449 4 K N 1.061 121.437 120.400 -0.041 0.000 2.561 4 K HA 0.418 4.738 4.320 0.000 0.000 0.254 4 K C -1.444 175.020 176.600 -0.227 0.000 0.942 4 K CA -0.555 55.608 56.287 -0.207 0.000 0.818 4 K CB 2.195 34.516 32.500 -0.299 0.000 1.306 4 K HN 0.690 nan 8.250 nan 0.000 0.435 5 T N 3.577 117.944 114.554 -0.313 0.000 2.875 5 T HA 0.585 4.935 4.350 0.000 0.000 0.284 5 T C -0.968 173.527 174.700 -0.342 0.000 0.995 5 T CA -0.166 61.841 62.100 -0.155 0.000 1.060 5 T CB 0.227 69.051 68.868 -0.073 0.000 0.967 5 T HN 0.284 nan 8.240 nan 0.000 0.476 6 F N 1.153 121.104 119.950 0.003 0.000 2.620 6 F HA 0.668 5.195 4.527 0.000 0.000 0.320 6 F C 0.063 175.864 175.800 0.003 0.000 1.069 6 F CA -1.361 56.638 58.000 -0.002 0.000 0.953 6 F CB 1.691 40.685 39.000 -0.010 0.000 1.322 6 F HN 0.223 nan 8.300 nan 0.000 0.479 7 K N 0.910 121.434 120.400 0.207 0.000 2.274 7 K HA 0.645 4.965 4.320 0.000 0.000 0.262 7 K C -1.647 175.005 176.600 0.087 0.000 0.961 7 K CA -0.428 55.928 56.287 0.115 0.000 0.833 7 K CB 1.425 33.970 32.500 0.075 0.000 1.102 7 K HN 0.441 nan 8.250 nan 0.000 0.436 8 V N 6.299 126.238 119.914 0.041 0.000 2.427 8 V HA 0.064 4.184 4.120 0.000 0.000 0.268 8 V C 0.974 177.069 176.094 0.002 0.000 1.046 8 V CA -0.085 62.212 62.300 -0.005 0.000 0.970 8 V CB 0.823 32.612 31.823 -0.056 0.000 1.001 8 V HN 0.760 nan 8.190 nan 0.000 0.476 9 V N 1.766 121.681 119.914 0.002 0.000 3.643 9 V HA 0.243 4.363 4.120 0.000 0.000 0.280 9 V C 1.042 177.136 176.094 -0.000 0.000 1.351 9 V CA 0.269 62.574 62.300 0.007 0.000 1.073 9 V CB 0.518 32.350 31.823 0.015 0.000 0.863 9 V HN 0.660 nan 8.190 nan 0.000 0.436 10 S N 1.398 117.092 115.700 -0.009 0.000 2.549 10 S HA 0.101 4.571 4.470 0.000 0.000 0.279 10 S C 0.966 175.566 174.600 0.000 0.000 1.321 10 S CA -0.075 58.120 58.200 -0.007 0.000 1.054 10 S CB 0.625 63.816 63.200 -0.014 0.000 0.899 10 S HN 0.526 nan 8.310 nan 0.000 0.497 11 D N 2.694 123.096 120.400 0.003 0.000 2.144 11 D HA -0.089 4.551 4.640 0.000 0.000 0.199 11 D C 1.761 178.067 176.300 0.011 0.000 0.984 11 D CA 1.707 55.710 54.000 0.005 0.000 0.834 11 D CB -0.261 40.540 40.800 0.002 0.000 0.955 11 D HN 0.652 nan 8.370 nan 0.000 0.465 12 S N -0.490 115.221 115.700 0.019 0.000 2.660 12 S HA 0.387 4.857 4.470 0.000 0.000 0.227 12 S C 1.254 175.930 174.600 0.126 0.000 0.948 12 S CA 0.367 58.591 58.200 0.040 0.000 0.948 12 S CB -0.022 63.195 63.200 0.027 0.000 0.779 12 S HN 0.351 nan 8.310 nan 0.000 0.487 13 G N 2.136 110.976 108.800 0.067 0.000 2.582 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.288 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.288 13 G C -0.280 174.603 174.900 -0.029 0.000 1.247 13 G CA 0.287 45.400 45.100 0.021 0.000 0.972 13 G HN 0.716 nan 8.290 nan 0.000 0.557 14 I N 1.611 122.059 120.570 -0.205 0.000 2.428 14 I HA 0.568 4.738 4.170 0.000 0.000 0.279 14 I C -0.032 175.803 176.117 -0.470 0.000 1.040 14 I CA -0.391 60.755 61.300 -0.256 0.000 1.171 14 I CB 1.086 38.934 38.000 -0.254 0.000 1.312 14 I HN 0.555 nan 8.210 nan 0.000 0.470 15 H N 3.093 122.131 119.070 -0.054 0.000 2.960 15 H HA 0.766 5.322 4.556 -0.000 0.000 0.323 15 H C 0.416 175.725 175.328 -0.031 0.000 1.326 15 H CA 0.193 56.217 56.048 -0.039 0.000 1.124 15 H CB 1.395 31.136 29.762 -0.034 0.000 1.853 15 H HN 0.645 nan 8.280 nan 0.000 0.536 16 A N 0.395 123.295 122.820 0.134 0.000 5.695 16 A HA -0.351 3.969 4.320 0.000 0.000 0.297 16 A C 1.887 179.490 177.584 0.031 0.000 1.947 16 A CA 1.777 53.851 52.037 0.063 0.000 0.717 16 A CB -1.299 17.730 19.000 0.049 0.000 1.252 16 A HN 0.873 nan 8.150 nan 0.000 0.378 17 R N 0.408 120.919 120.500 0.019 0.000 2.073 17 R HA -0.087 4.253 4.340 0.000 0.000 0.234 17 R C -0.611 175.688 176.300 -0.002 0.000 1.134 17 R CA 1.925 58.029 56.100 0.006 0.000 0.952 17 R CB -1.206 29.096 30.300 0.003 0.000 0.850 17 R HN 0.599 nan 8.270 nan 0.000 0.433 18 P HA -0.128 nan 4.420 nan 0.000 0.216 18 P C 0.739 178.019 177.300 -0.033 0.000 1.150 18 P CA 1.919 65.008 63.100 -0.018 0.000 0.843 18 P CB -0.060 31.628 31.700 -0.018 0.000 0.787 19 A N -1.035 121.764 122.820 -0.033 0.000 1.898 19 A HA -0.170 4.150 4.320 0.000 0.000 0.216 19 A C 2.234 179.798 177.584 -0.035 0.000 1.181 19 A CA 2.294 54.299 52.037 -0.053 0.000 0.620 19 A CB -1.876 17.086 19.000 -0.064 0.000 0.819 19 A HN 0.145 nan 8.150 nan 0.000 0.442 20 T N 0.454 114.997 114.554 -0.017 0.000 2.720 20 T HA -0.151 4.199 4.350 0.000 0.000 0.268 20 T C 1.751 176.444 174.700 -0.012 0.000 1.037 20 T CA 1.756 63.849 62.100 -0.011 0.000 1.144 20 T CB -0.437 68.429 68.868 -0.004 0.000 0.864 20 T HN 0.439 nan 8.240 nan 0.000 0.444 21 I N 0.331 120.892 120.570 -0.014 0.000 2.315 21 I HA -0.088 4.082 4.170 0.000 0.000 0.248 21 I C 2.233 178.342 176.117 -0.012 0.000 1.117 21 I CA 0.565 61.858 61.300 -0.011 0.000 1.404 21 I CB -0.308 37.684 38.000 -0.012 0.000 1.071 21 I HN 0.144 nan 8.210 nan 0.000 0.419 22 L N 0.423 121.630 121.223 -0.028 0.000 2.012 22 L HA -0.182 4.158 4.340 0.000 0.000 0.210 22 L C 2.454 179.315 176.870 -0.015 0.000 1.073 22 L CA 1.827 56.645 54.840 -0.038 0.000 0.748 22 L CB -0.478 41.537 42.059 -0.073 0.000 0.891 22 L HN -0.014 nan 8.230 nan 0.000 0.431 23 V N -0.454 119.452 119.914 -0.014 0.000 2.332 23 V HA -0.356 3.764 4.120 0.000 0.000 0.248 23 V C 2.571 178.674 176.094 0.016 0.000 1.055 23 V CA 2.110 64.410 62.300 0.000 0.000 1.038 23 V CB -0.674 31.146 31.823 -0.005 0.000 0.651 23 V HN 0.579 nan 8.190 nan 0.000 0.450 24 Q N -0.649 119.156 119.800 0.010 0.000 2.084 24 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 24 Q C 2.363 178.380 176.000 0.027 0.000 0.978 24 Q CA 2.056 57.865 55.803 0.010 0.000 0.844 24 Q CB -0.384 28.354 28.738 -0.000 0.000 0.898 24 Q HN 0.630 nan 8.270 nan 0.000 0.426 25 T N 0.914 115.497 114.554 0.049 0.000 2.708 25 T HA -0.182 4.168 4.350 0.000 0.000 0.266 25 T C 1.917 176.748 174.700 0.218 0.000 1.037 25 T CA 1.298 63.467 62.100 0.115 0.000 1.146 25 T CB -0.335 68.596 68.868 0.104 0.000 0.865 25 T HN 0.414 nan 8.240 nan 0.000 0.435 26 A N 1.782 124.695 122.820 0.156 0.000 1.940 26 A HA -0.126 4.194 4.320 0.000 0.000 0.219 26 A C 2.553 180.260 177.584 0.206 0.000 1.176 26 A CA 2.242 54.395 52.037 0.194 0.000 0.631 26 A CB -0.939 18.114 19.000 0.088 0.000 0.814 26 A HN 0.609 nan 8.150 nan 0.000 0.446 27 S N -0.456 115.303 115.700 0.098 0.000 2.474 27 S HA -0.107 4.363 4.470 0.000 0.000 0.235 27 S C 1.704 176.297 174.600 -0.012 0.000 0.997 27 S CA 1.308 59.535 58.200 0.045 0.000 0.949 27 S CB -0.354 62.855 63.200 0.015 0.000 0.766 27 S HN 0.582 nan 8.310 nan 0.000 0.517 28 K N -0.145 120.203 120.400 -0.087 0.000 2.283 28 K HA 0.081 4.401 4.320 0.000 0.000 0.202 28 K C -0.446 175.853 176.600 -0.503 0.000 1.048 28 K CA 0.624 56.700 56.287 -0.353 0.000 0.948 28 K CB -0.107 32.005 32.500 -0.647 0.000 0.742 28 K HN 0.448 nan 8.250 nan 0.000 0.458 29 F N 0.679 120.629 119.950 0.001 0.000 2.425 29 F HA 0.187 4.714 4.527 0.000 0.000 0.331 29 F C 1.385 177.187 175.800 0.003 0.000 1.085 29 F CA -0.911 57.091 58.000 0.003 0.000 1.028 29 F CB 0.818 39.821 39.000 0.005 0.000 1.177 29 F HN -0.166 nan 8.300 nan 0.000 0.487 30 N N 0.330 119.131 118.700 0.168 0.000 2.223 30 N HA -0.108 4.632 4.740 0.000 0.000 0.185 30 N C 0.406 175.975 175.510 0.099 0.000 1.016 30 N CA 0.602 53.711 53.050 0.099 0.000 0.863 30 N CB -0.159 38.372 38.487 0.072 0.000 0.983 30 N HN 0.398 nan 8.380 nan 0.000 0.429 31 S N 1.394 117.170 115.700 0.127 0.000 2.563 31 S HA 0.014 4.484 4.470 0.000 0.000 0.284 31 S C 0.324 174.966 174.600 0.070 0.000 1.331 31 S CA -0.087 58.161 58.200 0.080 0.000 1.047 31 S CB 0.572 63.806 63.200 0.057 0.000 0.859 31 S HN 0.153 nan 8.310 nan 0.000 0.514 32 E N 1.309 121.535 120.200 0.044 0.000 2.316 32 E HA 0.434 4.784 4.350 0.000 0.000 0.275 32 E C -0.482 176.137 176.600 0.031 0.000 1.029 32 E CA 0.260 56.681 56.400 0.036 0.000 0.871 32 E CB 0.380 30.095 29.700 0.026 0.000 1.022 32 E HN 0.364 nan 8.360 nan 0.000 0.418 33 I N 2.720 123.309 120.570 0.032 0.000 2.582 33 I HA 0.285 4.455 4.170 0.000 0.000 0.292 33 I C -0.625 175.505 176.117 0.022 0.000 1.066 33 I CA -1.022 60.293 61.300 0.024 0.000 1.053 33 I CB 1.860 39.877 38.000 0.029 0.000 1.241 33 I HN 0.300 nan 8.210 nan 0.000 0.421 34 Q N 4.542 124.355 119.800 0.021 0.000 2.413 34 Q HA 0.754 5.094 4.340 0.000 0.000 0.276 34 Q C -1.445 174.570 176.000 0.026 0.000 1.099 34 Q CA -0.688 55.128 55.803 0.022 0.000 0.814 34 Q CB 3.023 31.775 28.738 0.023 0.000 1.379 34 Q HN 0.462 nan 8.270 nan 0.000 0.436 35 L N 0.784 122.022 121.223 0.025 0.000 2.385 35 L HA 0.644 4.984 4.340 0.000 0.000 0.273 35 L C -1.385 175.515 176.870 0.051 0.000 0.990 35 L CA -0.261 54.598 54.840 0.031 0.000 0.821 35 L CB 1.819 43.881 42.059 0.005 0.000 1.279 35 L HN 0.626 nan 8.230 nan 0.000 0.412 36 E N 3.978 124.223 120.200 0.076 0.000 2.248 36 E HA 0.315 4.665 4.350 0.000 0.000 0.267 36 E C -2.284 174.415 176.600 0.166 0.000 0.877 36 E CA -0.512 55.943 56.400 0.091 0.000 0.759 36 E CB 1.943 31.682 29.700 0.065 0.000 1.182 36 E HN 0.577 nan 8.360 nan 0.000 0.418 37 Y N 4.854 125.157 120.300 0.006 0.000 2.362 37 Y HA 0.288 4.838 4.550 -0.000 0.000 0.326 37 Y C -0.052 175.852 175.900 0.006 0.000 1.083 37 Y CA -0.991 57.112 58.100 0.006 0.000 1.073 37 Y CB 0.855 39.312 38.460 -0.006 0.000 1.211 37 Y HN 0.832 nan 8.280 nan 0.000 0.433 38 N N 4.299 122.747 118.700 -0.421 0.000 2.735 38 N HA -0.215 4.525 4.740 0.000 0.000 0.248 38 N C 0.756 176.114 175.510 -0.253 0.000 1.083 38 N CA 1.527 54.276 53.050 -0.500 0.000 0.703 38 N CB -1.004 36.894 38.487 -0.980 0.000 1.005 38 N HN 1.632 nan 8.380 nan 0.000 0.550 39 G N -0.154 108.569 108.800 -0.129 0.000 2.176 39 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 39 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 39 G C -0.127 174.743 174.900 -0.049 0.000 0.979 39 G CA 0.830 45.886 45.100 -0.073 0.000 0.641 39 G HN 0.621 nan 8.290 nan 0.000 0.530 40 K N 0.804 121.176 120.400 -0.045 0.000 2.323 40 K HA 0.638 4.958 4.320 0.000 0.000 0.259 40 K C -0.729 175.882 176.600 0.018 0.000 0.947 40 K CA -0.393 55.887 56.287 -0.013 0.000 0.819 40 K CB 1.246 33.738 32.500 -0.013 0.000 1.109 40 K HN 0.022 nan 8.250 nan 0.000 0.429 41 T N 3.129 117.693 114.554 0.018 0.000 2.823 41 T HA 0.450 4.800 4.350 0.000 0.000 0.279 41 T C -0.826 173.889 174.700 0.024 0.000 0.998 41 T CA -0.711 61.405 62.100 0.026 0.000 0.994 41 T CB 1.319 70.199 68.868 0.020 0.000 0.960 41 T HN 0.489 nan 8.240 nan 0.000 0.448 42 V N 1.076 121.006 119.914 0.027 0.000 3.040 42 V HA 0.718 4.838 4.120 0.000 0.000 0.312 42 V C -0.316 175.789 176.094 0.018 0.000 1.115 42 V CA -1.330 60.982 62.300 0.021 0.000 0.998 42 V CB 2.076 33.912 31.823 0.021 0.000 1.042 42 V HN 0.706 nan 8.190 nan 0.000 0.433 43 N N 1.934 120.643 118.700 0.016 0.000 2.438 43 N HA 0.067 4.807 4.740 0.000 0.000 0.267 43 N C 0.410 175.928 175.510 0.013 0.000 1.222 43 N CA -0.148 52.911 53.050 0.016 0.000 0.930 43 N CB 0.978 39.474 38.487 0.015 0.000 1.083 43 N HN 0.884 nan 8.380 nan 0.000 0.476 44 L N 4.210 125.441 121.223 0.014 0.000 2.465 44 L HA 0.071 4.411 4.340 0.000 0.000 0.224 44 L C 1.391 178.268 176.870 0.012 0.000 1.145 44 L CA 1.489 56.334 54.840 0.007 0.000 0.834 44 L CB -0.200 41.862 42.059 0.005 0.000 0.944 44 L HN 0.559 nan 8.230 nan 0.000 0.451 45 K N -1.407 119.005 120.400 0.020 0.000 2.487 45 K HA 0.115 4.435 4.320 0.000 0.000 0.192 45 K C 0.517 177.124 176.600 0.013 0.000 1.027 45 K CA 0.188 56.487 56.287 0.021 0.000 1.054 45 K CB 0.143 32.660 32.500 0.028 0.000 0.824 45 K HN 0.217 nan 8.250 nan 0.000 0.510 46 S N 1.096 116.802 115.700 0.010 0.000 2.532 46 S HA 0.228 4.698 4.470 0.000 0.000 0.318 46 S C 0.728 175.331 174.600 0.004 0.000 1.083 46 S CA -0.661 57.544 58.200 0.008 0.000 1.131 46 S CB 0.493 63.698 63.200 0.009 0.000 0.973 46 S HN 0.262 nan 8.310 nan 0.000 0.468 47 I N 5.443 126.014 120.570 0.003 0.000 2.286 47 I HA -0.143 4.027 4.170 0.000 0.000 0.248 47 I C 2.204 178.322 176.117 0.002 0.000 1.115 47 I CA 1.382 62.681 61.300 -0.000 0.000 1.392 47 I CB -0.035 37.965 38.000 0.000 0.000 1.065 47 I HN 0.781 nan 8.210 nan 0.000 0.418 48 M N 0.088 119.692 119.600 0.007 0.000 2.080 48 M HA -0.199 4.281 4.480 0.000 0.000 0.260 48 M C 2.106 178.414 176.300 0.012 0.000 1.068 48 M CA 2.259 57.566 55.300 0.012 0.000 1.109 48 M CB -0.634 31.973 32.600 0.012 0.000 1.342 48 M HN 0.435 nan 8.290 nan 0.000 0.405 49 G N -1.118 107.688 108.800 0.010 0.000 2.402 49 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 49 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 49 G C 1.343 176.248 174.900 0.008 0.000 1.162 49 G CA 0.880 45.987 45.100 0.013 0.000 0.777 49 G HN 0.368 nan 8.290 nan 0.000 0.539 50 V N 1.448 121.359 119.914 -0.004 0.000 2.261 50 V HA -0.189 3.931 4.120 0.000 0.000 0.246 50 V C 2.955 179.024 176.094 -0.043 0.000 1.047 50 V CA 1.790 64.074 62.300 -0.027 0.000 1.015 50 V CB -0.406 31.394 31.823 -0.039 0.000 0.642 50 V HN 0.258 nan 8.190 nan 0.000 0.446 51 M N 0.858 120.444 119.600 -0.023 0.000 2.202 51 M HA -0.133 4.347 4.480 0.000 0.000 0.262 51 M C 2.507 178.822 176.300 0.024 0.000 1.063 51 M CA 2.226 57.524 55.300 -0.003 0.000 1.097 51 M CB -1.606 31.016 32.600 0.037 0.000 1.382 51 M HN 0.663 nan 8.290 nan 0.000 0.413 52 S N 0.197 115.913 115.700 0.027 0.000 2.447 52 S HA -0.059 4.411 4.470 0.000 0.000 0.233 52 S C 1.934 176.571 174.600 0.061 0.000 1.006 52 S CA 0.651 58.877 58.200 0.045 0.000 0.957 52 S CB -0.640 62.582 63.200 0.036 0.000 0.773 52 S HN 0.530 nan 8.310 nan 0.000 0.507 53 L N 1.152 122.406 121.223 0.051 0.000 2.275 53 L HA 0.120 4.460 4.340 0.000 0.000 0.215 53 L C 1.887 178.837 176.870 0.133 0.000 1.119 53 L CA 0.516 55.424 54.840 0.114 0.000 0.790 53 L CB -1.281 40.842 42.059 0.106 0.000 0.919 53 L HN 0.612 nan 8.230 nan 0.000 0.443 54 G N 1.485 110.312 108.800 0.045 0.000 2.366 54 G HA2 -0.302 3.658 3.960 0.000 0.000 0.299 54 G HA3 -0.302 3.658 3.960 0.000 0.000 0.299 54 G C 0.103 174.974 174.900 -0.048 0.000 1.020 54 G CA -0.067 45.102 45.100 0.116 0.000 1.026 54 G HN 0.340 nan 8.290 nan 0.000 0.512 55 I N 2.168 122.517 120.570 -0.368 0.000 2.581 55 I HA 0.183 4.353 4.170 0.000 0.000 0.285 55 I C -1.014 174.896 176.117 -0.345 0.000 1.129 55 I CA -1.433 59.485 61.300 -0.637 0.000 1.397 55 I CB 0.689 38.333 38.000 -0.592 0.000 1.399 55 I HN 0.123 nan 8.210 nan 0.000 0.537 56 P HA 0.187 nan 4.420 nan 0.000 0.284 56 P C -0.893 176.362 177.300 -0.075 0.000 1.287 56 P CA -1.016 62.051 63.100 -0.056 0.000 0.824 56 P CB 0.901 32.606 31.700 0.008 0.000 1.180 57 K N -0.217 120.174 120.400 -0.016 0.000 2.527 57 K HA 0.151 4.471 4.320 0.000 0.000 0.278 57 K C 1.077 177.675 176.600 -0.002 0.000 0.981 57 K CA 1.378 57.659 56.287 -0.010 0.000 1.009 57 K CB -0.820 31.683 32.500 0.005 0.000 0.895 57 K HN 0.819 nan 8.250 nan 0.000 0.493 58 G N 1.612 110.414 108.800 0.004 0.000 2.179 58 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 58 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 58 G C 0.155 175.080 174.900 0.041 0.000 0.977 58 G CA 0.241 45.355 45.100 0.024 0.000 0.641 58 G HN 0.943 nan 8.290 nan 0.000 0.533 59 A N 0.140 122.969 122.820 0.016 0.000 2.445 59 A HA 0.611 4.931 4.320 0.000 0.000 0.242 59 A C 0.747 178.387 177.584 0.093 0.000 1.075 59 A CA 1.264 53.338 52.037 0.061 0.000 0.777 59 A CB 0.322 19.218 19.000 -0.173 0.000 1.013 59 A HN 0.759 nan 8.150 nan 0.000 0.493 60 T N 2.429 117.082 114.554 0.164 0.000 2.771 60 T HA 0.515 4.865 4.350 0.000 0.000 0.291 60 T C 0.169 174.991 174.700 0.203 0.000 0.954 60 T CA 0.219 62.409 62.100 0.149 0.000 1.045 60 T CB -0.081 68.855 68.868 0.113 0.000 0.917 60 T HN 0.602 nan 8.240 nan 0.000 0.484 61 I N -0.067 120.609 120.570 0.178 0.000 2.892 61 I HA 0.778 4.948 4.170 0.000 0.000 0.306 61 I C -0.727 175.515 176.117 0.208 0.000 1.078 61 I CA -1.200 60.210 61.300 0.184 0.000 1.032 61 I CB 2.310 40.374 38.000 0.107 0.000 1.229 61 I HN 0.319 nan 8.210 nan 0.000 0.435 62 K N 4.592 125.097 120.400 0.175 0.000 2.443 62 K HA 0.617 4.937 4.320 0.000 0.000 0.252 62 K C -1.868 174.823 176.600 0.153 0.000 0.933 62 K CA -0.609 55.778 56.287 0.166 0.000 0.792 62 K CB 2.165 34.720 32.500 0.092 0.000 1.185 62 K HN 0.763 nan 8.250 nan 0.000 0.425 63 I N 3.608 124.301 120.570 0.204 0.000 2.404 63 I HA 0.258 4.428 4.170 0.000 0.000 0.293 63 I C -0.076 176.099 176.117 0.097 0.000 0.992 63 I CA -0.675 60.710 61.300 0.141 0.000 1.149 63 I CB 2.087 40.192 38.000 0.175 0.000 1.315 63 I HN 0.674 nan 8.210 nan 0.000 0.446 64 T N 2.626 117.213 114.554 0.053 0.000 2.887 64 T HA 0.883 5.233 4.350 0.000 0.000 0.288 64 T C -0.615 174.094 174.700 0.015 0.000 1.021 64 T CA -0.876 61.241 62.100 0.029 0.000 1.000 64 T CB 2.344 71.226 68.868 0.023 0.000 1.034 64 T HN 0.695 nan 8.240 nan 0.000 0.467 65 A N 1.746 124.567 122.820 0.002 0.000 2.455 65 A HA 0.764 5.084 4.320 0.000 0.000 0.300 65 A C -1.407 176.174 177.584 -0.005 0.000 1.040 65 A CA -0.981 51.051 52.037 -0.008 0.000 0.697 65 A CB 1.524 20.501 19.000 -0.038 0.000 1.265 65 A HN 0.768 nan 8.150 nan 0.000 0.407 66 E N 0.439 120.642 120.200 0.004 0.000 2.244 66 E HA 0.688 5.038 4.350 0.000 0.000 0.260 66 E C -0.030 176.579 176.600 0.015 0.000 0.884 66 E CA 0.239 56.643 56.400 0.007 0.000 0.777 66 E CB 2.021 31.726 29.700 0.009 0.000 1.197 66 E HN 1.601 nan 8.360 nan 0.000 0.416 67 G N 0.621 109.430 108.800 0.014 0.000 2.352 67 G HA2 0.362 4.322 3.960 0.000 0.000 0.302 67 G HA3 0.362 4.322 3.960 0.000 0.000 0.302 67 G C 0.214 175.129 174.900 0.025 0.000 1.370 67 G CA -0.224 44.890 45.100 0.025 0.000 0.918 67 G HN 0.470 nan 8.290 nan 0.000 0.610 68 A N -0.489 122.352 122.820 0.034 0.000 1.978 68 A HA 0.106 4.426 4.320 0.000 0.000 0.220 68 A C 1.612 179.221 177.584 0.042 0.000 1.170 68 A CA 2.650 54.707 52.037 0.034 0.000 0.636 68 A CB -0.362 18.661 19.000 0.037 0.000 0.810 68 A HN 1.233 nan 8.150 nan 0.000 0.448 69 D N -1.503 118.936 120.400 0.064 0.000 2.559 69 D HA 0.487 5.127 4.640 0.000 0.000 0.234 69 D C 1.071 177.372 176.300 0.002 0.000 1.226 69 D CA 0.457 54.506 54.000 0.082 0.000 0.830 69 D CB -0.332 40.592 40.800 0.206 0.000 1.028 69 D HN 0.223 nan 8.370 nan 0.000 0.492 70 A N 0.985 123.792 122.820 -0.020 0.000 1.917 70 A HA -0.024 4.296 4.320 0.000 0.000 0.219 70 A C 2.354 179.870 177.584 -0.114 0.000 1.182 70 A CA 2.069 54.065 52.037 -0.068 0.000 0.633 70 A CB -0.824 18.156 19.000 -0.033 0.000 0.819 70 A HN 0.415 nan 8.150 nan 0.000 0.448 71 A N -0.457 122.318 122.820 -0.076 0.000 1.930 71 A HA -0.099 4.221 4.320 0.000 0.000 0.217 71 A C 1.879 179.392 177.584 -0.118 0.000 1.175 71 A CA 1.852 53.843 52.037 -0.075 0.000 0.627 71 A CB -0.446 18.532 19.000 -0.037 0.000 0.815 71 A HN 0.535 nan 8.150 nan 0.000 0.443 72 E N 0.132 120.255 120.200 -0.127 0.000 2.106 72 E HA 0.017 4.367 4.350 0.000 0.000 0.192 72 E C 2.226 178.490 176.600 -0.561 0.000 0.984 72 E CA 1.174 57.484 56.400 -0.149 0.000 0.806 72 E CB -0.417 29.318 29.700 0.058 0.000 0.750 72 E HN 0.576 nan 8.360 nan 0.000 0.458 73 A N 0.986 123.213 122.820 -0.988 0.000 1.883 73 A HA -0.218 4.102 4.320 0.000 0.000 0.217 73 A C 2.098 179.335 177.584 -0.579 0.000 1.186 73 A CA 1.600 52.790 52.037 -1.412 0.000 0.624 73 A CB -0.414 18.061 19.000 -0.875 0.000 0.822 73 A HN 0.130 nan 8.150 nan 0.000 0.444 74 M N -0.437 118.982 119.600 -0.301 0.000 2.149 74 M HA -0.144 4.336 4.480 0.000 0.000 0.261 74 M C 2.463 178.726 176.300 -0.062 0.000 1.064 74 M CA 1.672 56.905 55.300 -0.112 0.000 1.102 74 M CB -1.472 31.098 32.600 -0.050 0.000 1.369 74 M HN 0.511 nan 8.290 nan 0.000 0.408 75 A N -0.067 122.695 122.820 -0.097 0.000 1.929 75 A HA 0.120 4.440 4.320 0.000 0.000 0.216 75 A C 2.417 179.994 177.584 -0.013 0.000 1.176 75 A CA 1.706 53.726 52.037 -0.029 0.000 0.628 75 A CB -0.735 18.252 19.000 -0.022 0.000 0.816 75 A HN 0.462 nan 8.150 nan 0.000 0.444 76 A N -0.219 122.568 122.820 -0.054 0.000 1.930 76 A HA 0.035 4.355 4.320 0.000 0.000 0.217 76 A C 2.132 179.729 177.584 0.022 0.000 1.175 76 A CA 1.341 53.403 52.037 0.042 0.000 0.627 76 A CB -0.539 18.588 19.000 0.210 0.000 0.815 76 A HN 0.450 nan 8.150 nan 0.000 0.443 77 L N -0.804 120.398 121.223 -0.037 0.000 2.056 77 L HA -0.147 4.193 4.340 0.000 0.000 0.207 77 L C 2.784 179.610 176.870 -0.074 0.000 1.078 77 L CA 1.666 56.473 54.840 -0.055 0.000 0.749 77 L CB -0.914 41.097 42.059 -0.079 0.000 0.901 77 L HN 0.320 nan 8.230 nan 0.000 0.433 78 T N -0.665 113.905 114.554 0.027 0.000 2.665 78 T HA -0.214 4.136 4.350 0.000 0.000 0.268 78 T C 1.442 176.167 174.700 0.041 0.000 1.035 78 T CA 1.767 63.934 62.100 0.112 0.000 1.151 78 T CB -0.294 68.699 68.868 0.209 0.000 0.862 78 T HN 0.323 nan 8.240 nan 0.000 0.438 79 D N 0.645 121.065 120.400 0.033 0.000 2.123 79 D HA -0.066 4.574 4.640 0.000 0.000 0.196 79 D C 2.372 178.674 176.300 0.004 0.000 0.992 79 D CA 1.231 55.246 54.000 0.025 0.000 0.833 79 D CB -0.696 40.124 40.800 0.034 0.000 0.954 79 D HN 0.318 nan 8.370 nan 0.000 0.455 80 T N 0.832 115.379 114.554 -0.011 0.000 2.777 80 T HA -0.047 4.303 4.350 0.000 0.000 0.266 80 T C 2.184 176.848 174.700 -0.060 0.000 1.040 80 T CA 0.469 62.553 62.100 -0.027 0.000 1.141 80 T CB -0.271 68.583 68.868 -0.023 0.000 0.868 80 T HN 0.105 nan 8.240 nan 0.000 0.444 81 L N 0.578 121.734 121.223 -0.112 0.000 2.127 81 L HA -0.114 4.226 4.340 0.000 0.000 0.211 81 L C 2.890 179.716 176.870 -0.074 0.000 1.089 81 L CA 1.176 55.925 54.840 -0.153 0.000 0.757 81 L CB -0.532 41.332 42.059 -0.326 0.000 0.899 81 L HN 0.251 nan 8.230 nan 0.000 0.434 82 A N -0.176 122.626 122.820 -0.031 0.000 1.855 82 A HA -0.160 4.160 4.320 0.000 0.000 0.213 82 A C 2.306 179.887 177.584 -0.005 0.000 1.195 82 A CA 1.230 53.267 52.037 -0.000 0.000 0.610 82 A CB -0.286 18.728 19.000 0.024 0.000 0.837 82 A HN 0.224 nan 8.150 nan 0.000 0.444 83 K N -0.240 120.157 120.400 -0.006 0.000 2.152 83 K HA -0.114 4.206 4.320 0.000 0.000 0.206 83 K C 1.252 177.846 176.600 -0.010 0.000 1.048 83 K CA 1.340 57.625 56.287 -0.004 0.000 0.933 83 K CB -0.003 32.496 32.500 -0.001 0.000 0.721 83 K HN 0.335 nan 8.250 nan 0.000 0.447 84 E N -0.502 119.686 120.200 -0.020 0.000 2.489 84 E HA 0.021 4.371 4.350 0.000 0.000 0.193 84 E C 0.736 177.323 176.600 -0.022 0.000 1.057 84 E CA 0.401 56.787 56.400 -0.023 0.000 0.866 84 E CB 0.539 30.219 29.700 -0.034 0.000 0.916 84 E HN 0.452 nan 8.360 nan 0.000 0.500 85 G N 1.709 110.498 108.800 -0.018 0.000 2.225 85 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 85 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 85 G C 0.872 175.759 174.900 -0.021 0.000 1.024 85 G CA 0.752 45.844 45.100 -0.013 0.000 0.784 85 G HN 0.343 nan 8.290 nan 0.000 0.507 86 L N -1.236 119.963 121.223 -0.040 0.000 2.145 86 L HA 0.556 4.896 4.340 0.000 0.000 0.201 86 L C 1.521 178.359 176.870 -0.053 0.000 1.075 86 L CA 1.398 56.203 54.840 -0.059 0.000 0.773 86 L CB -0.214 41.786 42.059 -0.098 0.000 0.936 86 L HN 0.717 nan 8.230 nan 0.000 0.451 87 A N -0.669 122.120 122.820 -0.050 0.000 2.586 87 A HA 0.720 5.040 4.320 0.000 0.000 0.290 87 A C -1.374 176.260 177.584 0.084 0.000 1.086 87 A CA -0.509 51.528 52.037 -0.001 0.000 0.665 87 A CB 1.778 20.738 19.000 -0.066 0.000 1.279 87 A HN 0.096 nan 8.150 nan 0.000 0.423 88 E N 0.000 120.326 120.200 0.210 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.552 56.400 0.254 0.000 0.976 88 E CB 0.000 29.770 29.700 0.116 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440