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_B 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 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 E N 0.710 120.902 120.200 -0.014 0.000 2.408 3 E HA 0.838 5.188 4.350 -0.000 0.000 0.275 3 E C -0.950 175.626 176.600 -0.040 0.000 0.935 3 E CA -0.768 55.627 56.400 -0.008 0.000 0.775 3 E CB 1.959 31.654 29.700 -0.007 0.000 1.277 3 E HN 0.695 nan 8.360 nan 0.000 0.455 4 K N 0.814 121.189 120.400 -0.043 0.000 2.561 4 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 4 K C -1.494 174.961 176.600 -0.241 0.000 0.942 4 K CA -0.556 55.605 56.287 -0.210 0.000 0.818 4 K CB 2.193 34.514 32.500 -0.299 0.000 1.306 4 K HN 0.692 nan 8.250 nan 0.000 0.435 5 T N 3.490 117.838 114.554 -0.344 0.000 2.867 5 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 5 T C -1.003 173.462 174.700 -0.392 0.000 1.000 5 T CA -0.217 61.772 62.100 -0.186 0.000 1.042 5 T CB 0.256 69.067 68.868 -0.095 0.000 0.973 5 T HN 0.284 nan 8.240 nan 0.000 0.465 6 F N 1.208 121.160 119.950 0.004 0.000 2.603 6 F HA 0.658 5.185 4.527 -0.000 0.000 0.317 6 F C 0.018 175.821 175.800 0.004 0.000 1.066 6 F CA -1.357 56.642 58.000 -0.000 0.000 0.941 6 F CB 1.772 40.768 39.000 -0.008 0.000 1.291 6 F HN 0.225 nan 8.300 nan 0.000 0.472 7 K N 1.107 121.630 120.400 0.205 0.000 2.274 7 K HA 0.631 4.950 4.320 -0.000 0.000 0.262 7 K C -1.599 175.056 176.600 0.092 0.000 0.961 7 K CA -0.452 55.904 56.287 0.116 0.000 0.833 7 K CB 1.386 33.930 32.500 0.074 0.000 1.102 7 K HN 0.437 nan 8.250 nan 0.000 0.436 8 V N 6.313 126.256 119.914 0.047 0.000 2.439 8 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 8 V C 1.087 177.186 176.094 0.008 0.000 1.040 8 V CA 0.007 62.309 62.300 0.004 0.000 1.002 8 V CB 0.753 32.549 31.823 -0.044 0.000 1.000 8 V HN 0.751 nan 8.190 nan 0.000 0.477 9 V N 1.801 121.720 119.914 0.008 0.000 3.644 9 V HA 0.224 4.343 4.120 -0.000 0.000 0.267 9 V C 1.087 177.182 176.094 0.003 0.000 1.277 9 V CA 0.260 62.566 62.300 0.011 0.000 1.096 9 V CB 0.462 32.296 31.823 0.018 0.000 0.828 9 V HN 0.650 nan 8.190 nan 0.000 0.446 10 S N 1.544 117.241 115.700 -0.005 0.000 2.537 10 S HA 0.068 4.538 4.470 -0.000 0.000 0.286 10 S C 0.995 175.596 174.600 0.000 0.000 1.299 10 S CA -0.019 58.178 58.200 -0.004 0.000 1.067 10 S CB 0.513 63.708 63.200 -0.008 0.000 0.864 10 S HN 0.566 nan 8.310 nan 0.000 0.494 11 D N 2.431 122.832 120.400 0.001 0.000 2.182 11 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 11 D C 1.733 178.033 176.300 -0.000 0.000 0.986 11 D CA 1.615 55.614 54.000 -0.000 0.000 0.847 11 D CB -0.174 40.624 40.800 -0.003 0.000 0.942 11 D HN 0.610 nan 8.370 nan 0.000 0.467 12 S N -0.652 115.051 115.700 0.005 0.000 2.614 12 S HA 0.412 4.882 4.470 -0.000 0.000 0.230 12 S C 1.226 175.878 174.600 0.087 0.000 0.952 12 S CA 0.377 58.582 58.200 0.008 0.000 0.949 12 S CB 0.088 63.288 63.200 0.001 0.000 0.786 12 S HN 0.335 nan 8.310 nan 0.000 0.478 13 G N 2.248 111.087 108.800 0.065 0.000 2.582 13 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.288 13 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.288 13 G C -0.237 174.685 174.900 0.038 0.000 1.247 13 G CA 0.299 45.435 45.100 0.060 0.000 0.972 13 G HN 0.727 nan 8.290 nan 0.000 0.557 14 I N 1.634 122.158 120.570 -0.076 0.000 2.460 14 I HA 0.523 4.693 4.170 -0.000 0.000 0.277 14 I C -0.060 175.858 176.117 -0.331 0.000 1.057 14 I CA -0.355 60.846 61.300 -0.165 0.000 1.179 14 I CB 0.926 38.800 38.000 -0.210 0.000 1.329 14 I HN 0.521 nan 8.210 nan 0.000 0.478 15 H N 2.910 121.947 119.070 -0.054 0.000 2.966 15 H HA 0.767 5.323 4.556 -0.000 0.000 0.330 15 H C 0.465 175.775 175.328 -0.031 0.000 1.292 15 H CA 0.381 56.405 56.048 -0.039 0.000 1.127 15 H CB 1.547 31.288 29.762 -0.035 0.000 1.863 15 H HN 0.631 nan 8.280 nan 0.000 0.543 16 A N 0.394 123.294 122.820 0.133 0.000 5.695 16 A HA -0.338 3.982 4.320 -0.000 0.000 0.297 16 A C 1.991 179.593 177.584 0.030 0.000 1.947 16 A CA 1.651 53.726 52.037 0.064 0.000 0.717 16 A CB -1.245 17.786 19.000 0.051 0.000 1.252 16 A HN 0.830 nan 8.150 nan 0.000 0.378 17 R N 0.480 120.992 120.500 0.019 0.000 2.080 17 R HA -0.112 4.227 4.340 -0.000 0.000 0.236 17 R C -0.560 175.739 176.300 -0.001 0.000 1.137 17 R CA 2.136 58.239 56.100 0.006 0.000 0.943 17 R CB -1.355 28.947 30.300 0.004 0.000 0.846 17 R HN 0.607 nan 8.270 nan 0.000 0.431 18 P HA -0.090 nan 4.420 nan 0.000 0.218 18 P C 0.751 178.033 177.300 -0.031 0.000 1.148 18 P CA 1.763 64.853 63.100 -0.016 0.000 0.822 18 P CB -0.087 31.603 31.700 -0.016 0.000 0.784 19 A N -0.974 121.828 122.820 -0.030 0.000 1.898 19 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 19 A C 2.228 179.791 177.584 -0.035 0.000 1.181 19 A CA 2.197 54.203 52.037 -0.051 0.000 0.620 19 A CB -1.855 17.105 19.000 -0.067 0.000 0.819 19 A HN 0.134 nan 8.150 nan 0.000 0.442 20 T N 0.469 115.012 114.554 -0.019 0.000 2.720 20 T HA -0.143 4.207 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 1.722 63.815 62.100 -0.012 0.000 1.144 20 T CB -0.430 68.436 68.868 -0.005 0.000 0.864 20 T HN 0.436 nan 8.240 nan 0.000 0.444 21 I N 0.303 120.864 120.570 -0.014 0.000 2.315 21 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 21 I C 2.242 178.351 176.117 -0.013 0.000 1.117 21 I CA 0.595 61.889 61.300 -0.011 0.000 1.404 21 I CB -0.292 37.701 38.000 -0.012 0.000 1.071 21 I HN 0.151 nan 8.210 nan 0.000 0.419 22 L N 0.418 121.624 121.223 -0.028 0.000 2.012 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 22 L C 2.450 179.311 176.870 -0.016 0.000 1.073 22 L CA 1.800 56.617 54.840 -0.038 0.000 0.748 22 L CB -0.460 41.556 42.059 -0.072 0.000 0.891 22 L HN -0.028 nan 8.230 nan 0.000 0.431 23 V N -0.402 119.503 119.914 -0.016 0.000 2.332 23 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 23 V C 2.573 178.676 176.094 0.015 0.000 1.055 23 V CA 2.172 64.471 62.300 -0.002 0.000 1.038 23 V CB -0.658 31.160 31.823 -0.007 0.000 0.651 23 V HN 0.586 nan 8.190 nan 0.000 0.450 24 Q N -0.837 118.969 119.800 0.009 0.000 2.167 24 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 24 Q C 2.341 178.359 176.000 0.030 0.000 0.970 24 Q CA 1.920 57.730 55.803 0.011 0.000 0.855 24 Q CB -0.316 28.422 28.738 0.001 0.000 0.911 24 Q HN 0.632 nan 8.270 nan 0.000 0.438 25 T N 0.891 115.476 114.554 0.051 0.000 2.708 25 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 25 T C 1.926 176.759 174.700 0.223 0.000 1.037 25 T CA 1.267 63.438 62.100 0.118 0.000 1.146 25 T CB -0.310 68.619 68.868 0.101 0.000 0.865 25 T HN 0.404 nan 8.240 nan 0.000 0.435 26 A N 1.829 124.741 122.820 0.154 0.000 1.940 26 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 26 A C 2.540 180.247 177.584 0.205 0.000 1.176 26 A CA 2.280 54.429 52.037 0.187 0.000 0.631 26 A CB -0.923 18.127 19.000 0.083 0.000 0.814 26 A HN 0.616 nan 8.150 nan 0.000 0.446 27 S N -0.470 115.290 115.700 0.101 0.000 2.474 27 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 27 S C 1.658 176.253 174.600 -0.008 0.000 0.997 27 S CA 1.203 59.431 58.200 0.046 0.000 0.949 27 S CB -0.326 62.884 63.200 0.016 0.000 0.766 27 S HN 0.594 nan 8.310 nan 0.000 0.517 28 K N -0.081 120.272 120.400 -0.078 0.000 2.283 28 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 28 K C -0.471 175.838 176.600 -0.484 0.000 1.048 28 K CA 0.553 56.638 56.287 -0.337 0.000 0.948 28 K CB -0.112 32.000 32.500 -0.647 0.000 0.742 28 K HN 0.434 nan 8.250 nan 0.000 0.458 29 F N 0.511 120.461 119.950 -0.000 0.000 2.397 29 F HA 0.167 4.694 4.527 -0.000 0.000 0.331 29 F C 1.257 177.058 175.800 0.003 0.000 1.090 29 F CA -0.806 57.196 58.000 0.002 0.000 1.065 29 F CB 0.964 39.967 39.000 0.005 0.000 1.184 29 F HN -0.140 nan 8.300 nan 0.000 0.499 30 N N -0.089 118.707 118.700 0.160 0.000 2.244 30 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 30 N C 0.177 175.744 175.510 0.095 0.000 1.016 30 N CA 0.536 53.642 53.050 0.093 0.000 0.866 30 N CB 0.001 38.529 38.487 0.070 0.000 0.980 30 N HN 0.365 nan 8.380 nan 0.000 0.430 31 S N 1.054 116.829 115.700 0.126 0.000 2.563 31 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 31 S C 0.181 174.822 174.600 0.069 0.000 1.331 31 S CA -0.059 58.189 58.200 0.081 0.000 1.047 31 S CB 0.523 63.759 63.200 0.060 0.000 0.859 31 S HN 0.155 nan 8.310 nan 0.000 0.514 32 E N 1.474 121.700 120.200 0.044 0.000 2.344 32 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 32 E C -0.471 176.147 176.600 0.031 0.000 1.021 32 E CA 0.332 56.754 56.400 0.036 0.000 0.887 32 E CB 0.344 30.060 29.700 0.026 0.000 0.997 32 E HN 0.367 nan 8.360 nan 0.000 0.429 33 I N 2.731 123.320 120.570 0.031 0.000 2.582 33 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 33 I C -0.609 175.521 176.117 0.021 0.000 1.066 33 I CA -0.998 60.317 61.300 0.024 0.000 1.053 33 I CB 1.844 39.861 38.000 0.028 0.000 1.241 33 I HN 0.307 nan 8.210 nan 0.000 0.421 34 Q N 4.498 124.310 119.800 0.020 0.000 2.433 34 Q HA 0.756 5.096 4.340 -0.000 0.000 0.279 34 Q C -1.467 174.548 176.000 0.026 0.000 1.105 34 Q CA -0.707 55.109 55.803 0.022 0.000 0.815 34 Q CB 2.967 31.718 28.738 0.023 0.000 1.403 34 Q HN 0.454 nan 8.270 nan 0.000 0.435 35 L N 0.754 121.992 121.223 0.025 0.000 2.385 35 L HA 0.636 4.975 4.340 -0.000 0.000 0.273 35 L C -1.396 175.504 176.870 0.051 0.000 0.990 35 L CA -0.263 54.596 54.840 0.032 0.000 0.821 35 L CB 1.841 43.904 42.059 0.006 0.000 1.279 35 L HN 0.624 nan 8.230 nan 0.000 0.412 36 E N 3.945 124.191 120.200 0.076 0.000 2.234 36 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 36 E C -2.286 174.413 176.600 0.165 0.000 0.877 36 E CA -0.513 55.941 56.400 0.091 0.000 0.758 36 E CB 1.891 31.630 29.700 0.064 0.000 1.170 36 E HN 0.568 nan 8.360 nan 0.000 0.415 37 Y N 4.794 125.098 120.300 0.006 0.000 2.361 37 Y HA 0.285 4.835 4.550 -0.000 0.000 0.328 37 Y C -0.081 175.824 175.900 0.007 0.000 1.044 37 Y CA -0.978 57.126 58.100 0.007 0.000 1.085 37 Y CB 0.720 39.177 38.460 -0.004 0.000 1.194 37 Y HN 0.873 nan 8.280 nan 0.000 0.438 38 N N 4.378 122.821 118.700 -0.429 0.000 2.735 38 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 38 N C 0.735 176.090 175.510 -0.258 0.000 1.083 38 N CA 1.172 53.921 53.050 -0.502 0.000 0.703 38 N CB -0.956 36.937 38.487 -0.990 0.000 1.005 38 N HN 1.502 nan 8.380 nan 0.000 0.550 39 G N -0.058 108.661 108.800 -0.134 0.000 2.157 39 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 39 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 39 G C -0.131 174.738 174.900 -0.052 0.000 0.979 39 G CA 0.792 45.847 45.100 -0.075 0.000 0.650 39 G HN 0.550 nan 8.290 nan 0.000 0.529 40 K N 0.749 121.120 120.400 -0.049 0.000 2.244 40 K HA 0.631 4.951 4.320 -0.000 0.000 0.260 40 K C -0.723 175.887 176.600 0.017 0.000 0.951 40 K CA -0.380 55.899 56.287 -0.013 0.000 0.826 40 K CB 1.166 33.660 32.500 -0.010 0.000 1.108 40 K HN 0.034 nan 8.250 nan 0.000 0.433 41 T N 3.060 117.624 114.554 0.017 0.000 2.807 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 41 T C -0.717 173.997 174.700 0.023 0.000 0.993 41 T CA -0.742 61.373 62.100 0.025 0.000 0.970 41 T CB 1.277 70.157 68.868 0.020 0.000 0.950 41 T HN 0.471 nan 8.240 nan 0.000 0.441 42 V N 1.046 120.975 119.914 0.025 0.000 3.074 42 V HA 0.722 4.841 4.120 -0.000 0.000 0.314 42 V C -0.203 175.901 176.094 0.016 0.000 1.117 42 V CA -1.334 60.977 62.300 0.019 0.000 1.014 42 V CB 2.009 33.842 31.823 0.017 0.000 1.057 42 V HN 0.697 nan 8.190 nan 0.000 0.438 43 N N 1.601 120.309 118.700 0.014 0.000 2.438 43 N HA 0.067 4.807 4.740 -0.000 0.000 0.267 43 N C 0.386 175.902 175.510 0.011 0.000 1.222 43 N CA -0.141 52.917 53.050 0.014 0.000 0.930 43 N CB 0.937 39.432 38.487 0.013 0.000 1.083 43 N HN 0.874 nan 8.380 nan 0.000 0.476 44 L N 4.248 125.478 121.223 0.012 0.000 2.465 44 L HA 0.074 4.414 4.340 -0.000 0.000 0.224 44 L C 1.394 178.270 176.870 0.010 0.000 1.145 44 L CA 1.459 56.302 54.840 0.005 0.000 0.834 44 L CB -0.159 41.902 42.059 0.003 0.000 0.944 44 L HN 0.550 nan 8.230 nan 0.000 0.451 45 K N -1.467 118.944 120.400 0.017 0.000 2.444 45 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 45 K C 0.501 177.107 176.600 0.011 0.000 1.024 45 K CA 0.144 56.442 56.287 0.019 0.000 1.077 45 K CB 0.182 32.698 32.500 0.026 0.000 0.833 45 K HN 0.202 nan 8.250 nan 0.000 0.517 46 S N 1.124 116.828 115.700 0.007 0.000 2.520 46 S HA 0.241 4.711 4.470 -0.000 0.000 0.324 46 S C 0.689 175.289 174.600 0.000 0.000 1.069 46 S CA -0.658 57.545 58.200 0.005 0.000 1.121 46 S CB 0.560 63.764 63.200 0.007 0.000 0.971 46 S HN 0.260 nan 8.310 nan 0.000 0.463 47 I N 5.731 126.300 120.570 -0.001 0.000 2.315 47 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 47 I C 2.150 178.264 176.117 -0.004 0.000 1.117 47 I CA 1.303 62.599 61.300 -0.006 0.000 1.404 47 I CB -0.028 37.969 38.000 -0.004 0.000 1.071 47 I HN 0.739 nan 8.210 nan 0.000 0.419 48 M N 0.119 119.720 119.600 0.001 0.000 2.082 48 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 48 M C 2.228 178.531 176.300 0.004 0.000 1.069 48 M CA 2.216 57.520 55.300 0.005 0.000 1.102 48 M CB -1.061 31.544 32.600 0.008 0.000 1.336 48 M HN 0.468 nan 8.290 nan 0.000 0.404 49 G N -0.700 108.102 108.800 0.004 0.000 2.408 49 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 49 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 49 G C 1.452 176.351 174.900 -0.001 0.000 1.150 49 G CA 0.714 45.817 45.100 0.006 0.000 0.776 49 G HN 0.329 nan 8.290 nan 0.000 0.542 50 V N 1.506 121.412 119.914 -0.014 0.000 2.261 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 50 V C 2.970 179.023 176.094 -0.068 0.000 1.047 50 V CA 1.860 64.136 62.300 -0.039 0.000 1.015 50 V CB -0.424 31.372 31.823 -0.046 0.000 0.642 50 V HN 0.262 nan 8.190 nan 0.000 0.446 51 M N 0.873 120.442 119.600 -0.051 0.000 2.149 51 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 51 M C 2.558 178.847 176.300 -0.019 0.000 1.064 51 M CA 2.288 57.560 55.300 -0.047 0.000 1.102 51 M CB -1.682 30.922 32.600 0.008 0.000 1.369 51 M HN 0.668 nan 8.290 nan 0.000 0.408 52 S N 0.480 116.182 115.700 0.003 0.000 2.419 52 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 52 S C 1.964 176.590 174.600 0.044 0.000 1.016 52 S CA 0.880 59.096 58.200 0.028 0.000 0.974 52 S CB -0.753 62.462 63.200 0.026 0.000 0.786 52 S HN 0.542 nan 8.310 nan 0.000 0.492 53 L N 1.172 122.413 121.223 0.030 0.000 2.191 53 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 53 L C 1.921 178.856 176.870 0.109 0.000 1.103 53 L CA 0.534 55.432 54.840 0.096 0.000 0.769 53 L CB -1.371 40.744 42.059 0.094 0.000 0.908 53 L HN 0.622 nan 8.230 nan 0.000 0.438 54 G N 1.458 110.259 108.800 0.002 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 0.108 174.981 174.900 -0.045 0.000 1.020 54 G CA -0.053 45.095 45.100 0.080 0.000 1.026 54 G HN 0.344 nan 8.290 nan 0.000 0.512 55 I N 2.189 122.545 120.570 -0.358 0.000 2.581 55 I HA 0.186 4.355 4.170 -0.000 0.000 0.285 55 I C -1.036 174.907 176.117 -0.289 0.000 1.129 55 I CA -1.454 59.485 61.300 -0.602 0.000 1.397 55 I CB 0.729 38.385 38.000 -0.573 0.000 1.399 55 I HN 0.127 nan 8.210 nan 0.000 0.537 56 P HA 0.183 nan 4.420 nan 0.000 0.286 56 P C -0.948 176.315 177.300 -0.062 0.000 1.292 56 P CA -1.017 62.061 63.100 -0.037 0.000 0.842 56 P CB 0.963 32.672 31.700 0.016 0.000 1.207 57 K N -0.147 120.247 120.400 -0.011 0.000 2.524 57 K HA 0.148 4.468 4.320 -0.000 0.000 0.279 57 K C 1.045 177.647 176.600 0.003 0.000 0.993 57 K CA 1.387 57.670 56.287 -0.007 0.000 1.030 57 K CB -0.819 31.684 32.500 0.004 0.000 0.891 57 K HN 0.822 nan 8.250 nan 0.000 0.488 58 G N 1.702 110.507 108.800 0.008 0.000 2.199 58 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 58 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 58 G C 0.149 175.076 174.900 0.045 0.000 0.982 58 G CA 0.181 45.298 45.100 0.028 0.000 0.632 58 G HN 0.953 nan 8.290 nan 0.000 0.529 59 A N 0.333 123.166 122.820 0.022 0.000 2.445 59 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 59 A C 0.744 178.386 177.584 0.097 0.000 1.075 59 A CA 1.278 53.357 52.037 0.070 0.000 0.777 59 A CB 0.292 19.196 19.000 -0.161 0.000 1.013 59 A HN 0.772 nan 8.150 nan 0.000 0.493 60 T N 2.555 117.208 114.554 0.164 0.000 2.817 60 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 60 T C 0.219 175.039 174.700 0.200 0.000 0.964 60 T CA 0.228 62.417 62.100 0.149 0.000 1.085 60 T CB -0.066 68.870 68.868 0.114 0.000 0.921 60 T HN 0.590 nan 8.240 nan 0.000 0.502 61 I N -0.154 120.522 120.570 0.177 0.000 2.892 61 I HA 0.745 4.915 4.170 -0.000 0.000 0.306 61 I C -0.863 175.378 176.117 0.206 0.000 1.078 61 I CA -1.296 60.115 61.300 0.185 0.000 1.032 61 I CB 2.185 40.253 38.000 0.113 0.000 1.229 61 I HN 0.290 nan 8.210 nan 0.000 0.435 62 K N 4.997 125.500 120.400 0.171 0.000 2.397 62 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 62 K C -1.345 175.346 176.600 0.152 0.000 0.932 62 K CA -0.561 55.822 56.287 0.159 0.000 0.795 62 K CB 2.847 35.399 32.500 0.087 0.000 1.159 62 K HN 0.547 nan 8.250 nan 0.000 0.424 63 I N 2.689 123.381 120.570 0.204 0.000 2.377 63 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 63 I C 0.093 176.267 176.117 0.096 0.000 0.987 63 I CA -0.577 60.808 61.300 0.142 0.000 1.185 63 I CB 1.922 40.024 38.000 0.170 0.000 1.341 63 I HN 0.669 nan 8.210 nan 0.000 0.455 64 T N 2.597 117.183 114.554 0.054 0.000 2.908 64 T HA 0.880 5.230 4.350 -0.000 0.000 0.290 64 T C -0.589 174.121 174.700 0.016 0.000 1.034 64 T CA -0.894 61.224 62.100 0.030 0.000 1.010 64 T CB 2.363 71.245 68.868 0.023 0.000 1.068 64 T HN 0.698 nan 8.240 nan 0.000 0.481 65 A N 1.668 124.490 122.820 0.004 0.000 2.488 65 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 65 A C -1.411 176.171 177.584 -0.002 0.000 1.044 65 A CA -0.977 51.057 52.037 -0.005 0.000 0.693 65 A CB 1.469 20.449 19.000 -0.033 0.000 1.272 65 A HN 0.762 nan 8.150 nan 0.000 0.402 66 E N 0.496 120.700 120.200 0.006 0.000 2.218 66 E HA 0.728 5.078 4.350 -0.000 0.000 0.263 66 E C 0.016 176.626 176.600 0.016 0.000 0.879 66 E CA 0.219 56.624 56.400 0.009 0.000 0.762 66 E CB 2.032 31.738 29.700 0.010 0.000 1.166 66 E HN 1.665 nan 8.360 nan 0.000 0.415 67 G N 0.579 109.388 108.800 0.016 0.000 2.361 67 G HA2 0.347 4.306 3.960 -0.000 0.000 0.305 67 G HA3 0.347 4.306 3.960 -0.000 0.000 0.305 67 G C 0.166 175.082 174.900 0.027 0.000 1.367 67 G CA -0.242 44.874 45.100 0.026 0.000 0.951 67 G HN 0.501 nan 8.290 nan 0.000 0.615 68 A N -0.556 122.285 122.820 0.035 0.000 2.019 68 A HA 0.163 4.482 4.320 -0.000 0.000 0.219 68 A C 1.569 179.179 177.584 0.043 0.000 1.164 68 A CA 2.536 54.593 52.037 0.034 0.000 0.644 68 A CB -0.307 18.714 19.000 0.036 0.000 0.805 68 A HN 1.254 nan 8.150 nan 0.000 0.449 69 D N -1.475 118.964 120.400 0.064 0.000 2.559 69 D HA 0.483 5.123 4.640 -0.000 0.000 0.234 69 D C 1.024 177.333 176.300 0.014 0.000 1.226 69 D CA 0.430 54.481 54.000 0.084 0.000 0.830 69 D CB -0.289 40.630 40.800 0.198 0.000 1.028 69 D HN 0.193 nan 8.370 nan 0.000 0.492 70 A N 0.847 123.660 122.820 -0.013 0.000 1.908 70 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 70 A C 2.329 179.851 177.584 -0.103 0.000 1.181 70 A CA 1.901 53.904 52.037 -0.057 0.000 0.627 70 A CB -0.712 18.272 19.000 -0.027 0.000 0.818 70 A HN 0.414 nan 8.150 nan 0.000 0.445 71 A N -0.443 122.335 122.820 -0.069 0.000 1.929 71 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 71 A C 1.872 179.389 177.584 -0.112 0.000 1.176 71 A CA 1.761 53.757 52.037 -0.069 0.000 0.628 71 A CB -0.401 18.579 19.000 -0.033 0.000 0.816 71 A HN 0.511 nan 8.150 nan 0.000 0.444 72 E N 0.210 120.337 120.200 -0.120 0.000 2.072 72 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 72 E C 2.222 178.488 176.600 -0.557 0.000 0.985 72 E CA 1.223 57.534 56.400 -0.149 0.000 0.801 72 E CB -0.429 29.305 29.700 0.056 0.000 0.750 72 E HN 0.567 nan 8.360 nan 0.000 0.452 73 A N 0.879 123.137 122.820 -0.936 0.000 1.908 73 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 73 A C 2.083 179.327 177.584 -0.566 0.000 1.181 73 A CA 1.556 52.773 52.037 -1.367 0.000 0.627 73 A CB -0.393 18.117 19.000 -0.817 0.000 0.818 73 A HN 0.127 nan 8.150 nan 0.000 0.445 74 M N -0.441 118.982 119.600 -0.294 0.000 2.117 74 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 74 M C 2.485 178.749 176.300 -0.060 0.000 1.065 74 M CA 1.654 56.889 55.300 -0.108 0.000 1.114 74 M CB -1.515 31.057 32.600 -0.046 0.000 1.361 74 M HN 0.499 nan 8.290 nan 0.000 0.408 75 A N -0.065 122.698 122.820 -0.094 0.000 1.929 75 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 75 A C 2.396 179.967 177.584 -0.023 0.000 1.176 75 A CA 1.782 53.800 52.037 -0.031 0.000 0.628 75 A CB -0.765 18.221 19.000 -0.023 0.000 0.816 75 A HN 0.468 nan 8.150 nan 0.000 0.444 76 A N -0.416 122.359 122.820 -0.075 0.000 1.968 76 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 76 A C 2.116 179.702 177.584 0.004 0.000 1.169 76 A CA 1.264 53.312 52.037 0.019 0.000 0.638 76 A CB -0.473 18.629 19.000 0.171 0.000 0.812 76 A HN 0.452 nan 8.150 nan 0.000 0.446 77 L N -0.980 120.208 121.223 -0.057 0.000 2.072 77 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 77 L C 2.768 179.582 176.870 -0.094 0.000 1.079 77 L CA 1.589 56.386 54.840 -0.072 0.000 0.752 77 L CB -0.809 41.194 42.059 -0.094 0.000 0.906 77 L HN 0.304 nan 8.230 nan 0.000 0.436 78 T N -0.618 113.938 114.554 0.003 0.000 2.684 78 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 78 T C 1.416 176.133 174.700 0.028 0.000 1.036 78 T CA 1.768 63.920 62.100 0.086 0.000 1.148 78 T CB -0.289 68.701 68.868 0.203 0.000 0.863 78 T HN 0.312 nan 8.240 nan 0.000 0.436 79 D N 0.683 121.097 120.400 0.024 0.000 2.104 79 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 79 D C 2.379 178.678 176.300 -0.002 0.000 0.994 79 D CA 1.296 55.308 54.000 0.019 0.000 0.830 79 D CB -0.756 40.061 40.800 0.029 0.000 0.959 79 D HN 0.309 nan 8.370 nan 0.000 0.452 80 T N 0.804 115.348 114.554 -0.017 0.000 2.708 80 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 80 T C 2.164 176.827 174.700 -0.062 0.000 1.037 80 T CA 0.532 62.614 62.100 -0.030 0.000 1.146 80 T CB -0.330 68.522 68.868 -0.027 0.000 0.865 80 T HN 0.112 nan 8.240 nan 0.000 0.435 81 L N 0.568 121.721 121.223 -0.117 0.000 2.127 81 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 81 L C 2.900 179.725 176.870 -0.075 0.000 1.089 81 L CA 1.182 55.930 54.840 -0.153 0.000 0.757 81 L CB -0.572 41.290 42.059 -0.328 0.000 0.899 81 L HN 0.257 nan 8.230 nan 0.000 0.434 82 A N -0.018 122.781 122.820 -0.034 0.000 1.855 82 A HA -0.166 4.154 4.320 -0.000 0.000 0.213 82 A C 2.308 179.889 177.584 -0.006 0.000 1.195 82 A CA 1.289 53.324 52.037 -0.002 0.000 0.610 82 A CB -0.302 18.710 19.000 0.020 0.000 0.837 82 A HN 0.236 nan 8.150 nan 0.000 0.444 83 K N -0.190 120.206 120.400 -0.007 0.000 2.103 83 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 83 K C 1.313 177.907 176.600 -0.010 0.000 1.048 83 K CA 1.362 57.646 56.287 -0.005 0.000 0.930 83 K CB -0.034 32.465 32.500 -0.002 0.000 0.716 83 K HN 0.359 nan 8.250 nan 0.000 0.444 84 E N -0.459 119.730 120.200 -0.019 0.000 2.489 84 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 84 E C 0.809 177.397 176.600 -0.020 0.000 1.057 84 E CA 0.460 56.847 56.400 -0.021 0.000 0.866 84 E CB 0.529 30.210 29.700 -0.032 0.000 0.916 84 E HN 0.475 nan 8.360 nan 0.000 0.500 85 G N 1.587 110.377 108.800 -0.016 0.000 2.198 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 85 G C 0.873 175.762 174.900 -0.018 0.000 1.025 85 G CA 0.693 45.787 45.100 -0.011 0.000 0.769 85 G HN 0.345 nan 8.290 nan 0.000 0.507 86 L N -1.183 120.019 121.223 -0.035 0.000 2.145 86 L HA 0.565 4.904 4.340 -0.000 0.000 0.201 86 L C 1.503 178.346 176.870 -0.045 0.000 1.075 86 L CA 1.406 56.215 54.840 -0.052 0.000 0.773 86 L CB -0.198 41.807 42.059 -0.089 0.000 0.936 86 L HN 0.741 nan 8.230 nan 0.000 0.451 87 A N -0.334 122.461 122.820 -0.042 0.000 2.566 87 A HA 0.617 4.937 4.320 -0.000 0.000 0.290 87 A C -1.400 176.236 177.584 0.087 0.000 1.071 87 A CA -0.411 51.630 52.037 0.007 0.000 0.658 87 A CB 1.697 20.659 19.000 -0.062 0.000 1.285 87 A HN 0.169 nan 8.150 nan 0.000 0.427 88 E N 0.000 120.330 120.200 0.217 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.560 56.400 0.266 0.000 0.976 88 E CB 0.000 29.773 29.700 0.122 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440