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 1ci4_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTSQKHRDFV AEPXGEKPVG SLAGIGEVLG KKLEERGFDK AYVVLGQFLV DATA SEQUENCE LKKDEDLFRE WLKDTCGANA KQSRDCFGCL REWCDAFL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.633 174.700 -0.111 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 3 T N 0.263 114.737 114.554 -0.132 0.000 2.883 3 T HA 0.779 5.129 4.350 0.000 0.000 0.296 3 T C -0.065 174.595 174.700 -0.066 0.000 1.117 3 T CA -0.024 61.953 62.100 -0.204 0.000 1.006 3 T CB 1.768 70.345 68.868 -0.486 0.000 1.191 3 T HN 0.400 nan 8.240 nan 0.000 0.508 4 S N 0.338 116.036 115.700 -0.004 0.000 2.693 4 S HA 0.341 4.811 4.470 0.000 0.000 0.276 4 S C 1.048 175.708 174.600 0.100 0.000 1.192 4 S CA -0.571 57.660 58.200 0.052 0.000 0.994 4 S CB 1.446 64.686 63.200 0.066 0.000 1.012 4 S HN 0.814 nan 8.310 nan 0.000 0.550 5 Q N 0.627 120.477 119.800 0.084 0.000 2.297 5 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 5 Q C 1.910 177.984 176.000 0.123 0.000 0.962 5 Q CA 1.552 57.414 55.803 0.097 0.000 0.879 5 Q CB -0.291 28.488 28.738 0.068 0.000 0.947 5 Q HN 0.816 nan 8.270 nan 0.000 0.462 6 K N -1.168 119.302 120.400 0.117 0.000 2.057 6 K HA -0.255 4.065 4.320 0.000 0.000 0.207 6 K C 1.971 178.670 176.600 0.165 0.000 1.049 6 K CA 1.565 57.922 56.287 0.117 0.000 0.931 6 K CB -0.265 32.284 32.500 0.082 0.000 0.714 6 K HN 0.483 nan 8.250 nan 0.000 0.440 7 H N 0.316 119.434 119.070 0.080 0.000 2.267 7 H HA -0.067 4.490 4.556 0.000 0.000 0.297 7 H C 2.019 177.439 175.328 0.154 0.000 1.080 7 H CA 2.135 58.243 56.048 0.101 0.000 1.278 7 H CB 0.139 29.938 29.762 0.062 0.000 1.365 7 H HN 0.112 nan 8.280 nan 0.000 0.489 8 R N 0.130 120.843 120.500 0.355 0.000 2.105 8 R HA -0.126 4.214 4.340 0.000 0.000 0.239 8 R C 1.781 178.176 176.300 0.157 0.000 1.135 8 R CA 1.447 57.704 56.100 0.262 0.000 0.967 8 R CB -0.088 30.332 30.300 0.201 0.000 0.861 8 R HN 0.540 nan 8.270 nan 0.000 0.442 9 D N 0.038 120.526 120.400 0.147 0.000 2.144 9 D HA -0.162 4.479 4.640 0.000 0.000 0.200 9 D C 1.544 177.918 176.300 0.123 0.000 0.978 9 D CA 0.984 55.054 54.000 0.117 0.000 0.833 9 D CB -0.236 40.629 40.800 0.109 0.000 0.961 9 D HN 0.095 nan 8.370 nan 0.000 0.470 10 F N 1.388 121.345 119.950 0.012 0.000 2.084 10 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 10 F C 2.223 178.099 175.800 0.126 0.000 1.111 10 F CA 0.947 58.954 58.000 0.010 0.000 1.224 10 F CB -0.227 38.732 39.000 -0.068 0.000 0.991 10 F HN -0.239 nan 8.300 nan 0.000 0.471 11 V N 0.328 120.373 119.914 0.218 0.000 2.720 11 V HA -0.255 3.865 4.120 0.000 0.000 0.256 11 V C 2.448 178.683 176.094 0.234 0.000 1.082 11 V CA 1.469 63.908 62.300 0.232 0.000 1.101 11 V CB -1.485 30.367 31.823 0.048 0.000 0.693 11 V HN 0.469 nan 8.190 nan 0.000 0.479 12 A N 0.268 123.182 122.820 0.158 0.000 2.167 12 A HA 0.037 4.357 4.320 0.000 0.000 0.214 12 A C 0.961 178.673 177.584 0.213 0.000 1.151 12 A CA 0.762 52.897 52.037 0.163 0.000 0.735 12 A CB -0.142 18.916 19.000 0.095 0.000 0.802 12 A HN 0.759 nan 8.150 nan 0.000 0.467 13 E N -1.385 118.849 120.200 0.056 0.000 2.449 13 E HA 0.546 4.896 4.350 0.000 0.000 0.278 13 E C -3.211 173.096 176.600 -0.488 0.000 0.992 13 E CA -2.526 53.780 56.400 -0.157 0.000 0.807 13 E CB 0.591 30.231 29.700 -0.100 0.000 1.350 13 E HN -0.091 nan 8.360 nan 0.000 0.462 17 E N 1.385 121.622 120.200 0.062 0.000 2.368 17 E HA 0.166 4.516 4.350 0.000 0.000 0.188 17 E C 0.240 176.881 176.600 0.068 0.000 1.061 17 E CA -0.032 56.438 56.400 0.118 0.000 0.933 17 E CB 0.194 29.945 29.700 0.085 0.000 1.091 17 E HN 0.316 nan 8.360 nan 0.000 0.458 18 K N 2.447 122.875 120.400 0.048 0.000 2.469 18 K HA 0.033 4.353 4.320 0.000 0.000 0.274 18 K C -2.095 174.524 176.600 0.032 0.000 0.983 18 K CA -0.889 55.426 56.287 0.047 0.000 0.974 18 K CB 0.077 32.629 32.500 0.086 0.000 0.913 18 K HN 0.014 nan 8.250 nan 0.000 0.493 19 P HA -0.055 nan 4.420 nan 0.000 0.274 19 P C 0.960 178.258 177.300 -0.003 0.000 1.256 19 P CA -0.263 62.835 63.100 -0.003 0.000 0.795 19 P CB 0.594 32.296 31.700 0.003 0.000 1.038 20 V N -1.655 118.248 119.914 -0.018 0.000 2.490 20 V HA -0.071 4.049 4.120 0.000 0.000 0.250 20 V C 2.367 178.438 176.094 -0.038 0.000 1.061 20 V CA 2.093 64.380 62.300 -0.022 0.000 1.064 20 V CB -2.296 29.532 31.823 0.009 0.000 0.670 20 V HN 0.646 nan 8.190 nan 0.000 0.461 21 G N -0.146 108.643 108.800 -0.019 0.000 2.586 21 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 21 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 21 G C 1.527 176.415 174.900 -0.019 0.000 1.128 21 G CA 0.941 46.029 45.100 -0.020 0.000 0.774 21 G HN 0.575 nan 8.290 nan 0.000 0.543 22 S N -0.288 115.409 115.700 -0.005 0.000 2.522 22 S HA 0.199 4.669 4.470 0.000 0.000 0.227 22 S C 0.951 175.494 174.600 -0.095 0.000 0.986 22 S CA -0.221 58.007 58.200 0.046 0.000 0.929 22 S CB -0.022 63.290 63.200 0.188 0.000 0.769 22 S HN 0.254 nan 8.310 nan 0.000 0.529 23 L N 2.229 123.286 121.223 -0.276 0.000 2.367 23 L HA 0.318 4.658 4.340 0.000 0.000 0.275 23 L C 0.616 177.334 176.870 -0.252 0.000 1.129 23 L CA -0.826 53.706 54.840 -0.514 0.000 0.839 23 L CB 0.404 42.210 42.059 -0.422 0.000 1.133 23 L HN 0.110 nan 8.230 nan 0.000 0.453 24 A N 2.763 125.443 122.820 -0.233 0.000 2.540 24 A HA 0.385 4.705 4.320 0.000 0.000 0.239 24 A C 1.299 178.863 177.584 -0.033 0.000 1.061 24 A CA 0.647 52.651 52.037 -0.055 0.000 0.758 24 A CB -0.128 18.901 19.000 0.049 0.000 0.991 24 A HN 1.151 nan 8.150 nan 0.000 0.502 25 G N 0.919 109.718 108.800 -0.002 0.000 2.225 25 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 25 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 25 G C 0.113 175.004 174.900 -0.015 0.000 0.988 25 G CA 0.289 45.392 45.100 0.005 0.000 0.625 25 G HN 0.812 nan 8.290 nan 0.000 0.527 26 I N 2.887 123.436 120.570 -0.034 0.000 2.282 26 I HA 0.490 4.660 4.170 0.000 0.000 0.290 26 I C 1.355 177.453 176.117 -0.031 0.000 1.090 26 I CA -0.435 60.841 61.300 -0.040 0.000 1.231 26 I CB -0.070 37.897 38.000 -0.055 0.000 1.434 26 I HN 0.171 nan 8.210 nan 0.000 0.487 27 G N 4.571 113.356 108.800 -0.026 0.000 2.525 27 G HA2 0.250 4.211 3.960 0.000 0.000 0.287 27 G HA3 0.250 4.211 3.960 0.000 0.000 0.287 27 G C 0.758 175.646 174.900 -0.020 0.000 1.350 27 G CA -0.276 44.813 45.100 -0.018 0.000 1.039 27 G HN 0.600 nan 8.290 nan 0.000 0.513 28 E N -1.264 118.928 120.200 -0.015 0.000 2.085 28 E HA -0.159 4.191 4.350 0.000 0.000 0.194 28 E C 2.698 179.287 176.600 -0.019 0.000 0.994 28 E CA 1.097 57.489 56.400 -0.014 0.000 0.801 28 E CB -0.167 29.527 29.700 -0.010 0.000 0.743 28 E HN 0.192 nan 8.360 nan 0.000 0.453 29 V N 1.736 121.637 119.914 -0.022 0.000 2.261 29 V HA -0.267 3.854 4.120 0.000 0.000 0.246 29 V C 2.384 178.455 176.094 -0.038 0.000 1.047 29 V CA 1.553 63.836 62.300 -0.028 0.000 1.015 29 V CB -0.462 31.343 31.823 -0.030 0.000 0.642 29 V HN 0.275 nan 8.190 nan 0.000 0.446 30 L N 0.169 121.364 121.223 -0.046 0.000 2.046 30 L HA -0.080 4.260 4.340 0.000 0.000 0.208 30 L C 2.672 179.509 176.870 -0.055 0.000 1.077 30 L CA 1.737 56.538 54.840 -0.065 0.000 0.747 30 L CB -1.322 40.694 42.059 -0.072 0.000 0.896 30 L HN 0.499 nan 8.230 nan 0.000 0.432 31 G N 0.276 109.054 108.800 -0.036 0.000 2.440 31 G HA2 -0.348 3.613 3.960 0.000 0.000 0.218 31 G HA3 -0.348 3.613 3.960 0.000 0.000 0.218 31 G C 1.938 176.832 174.900 -0.011 0.000 1.154 31 G CA 1.438 46.525 45.100 -0.021 0.000 0.767 31 G HN 0.395 nan 8.290 nan 0.000 0.552 32 K N 0.963 121.354 120.400 -0.015 0.000 2.026 32 K HA -0.018 4.302 4.320 0.000 0.000 0.208 32 K C 2.339 178.934 176.600 -0.008 0.000 1.048 32 K CA 1.883 58.165 56.287 -0.010 0.000 0.929 32 K CB -0.696 31.796 32.500 -0.013 0.000 0.713 32 K HN 0.452 nan 8.250 nan 0.000 0.439 33 K N -0.051 120.334 120.400 -0.025 0.000 2.097 33 K HA 0.038 4.358 4.320 0.000 0.000 0.206 33 K C 2.290 178.880 176.600 -0.015 0.000 1.049 33 K CA 1.408 57.675 56.287 -0.034 0.000 0.933 33 K CB -0.304 32.156 32.500 -0.067 0.000 0.717 33 K HN 0.303 nan 8.250 nan 0.000 0.442 34 L N 0.951 122.166 121.223 -0.012 0.000 2.056 34 L HA -0.175 4.165 4.340 0.000 0.000 0.207 34 L C 2.191 179.156 176.870 0.157 0.000 1.078 34 L CA 1.280 56.154 54.840 0.057 0.000 0.749 34 L CB -0.307 41.771 42.059 0.032 0.000 0.901 34 L HN 0.224 nan 8.230 nan 0.000 0.433 35 E N 0.117 120.366 120.200 0.080 0.000 2.077 35 E HA -0.239 4.111 4.350 0.000 0.000 0.193 35 E C 1.963 178.594 176.600 0.050 0.000 0.989 35 E CA 1.219 57.656 56.400 0.061 0.000 0.800 35 E CB -0.095 29.620 29.700 0.024 0.000 0.746 35 E HN 0.534 nan 8.360 nan 0.000 0.452 36 E N 0.447 120.671 120.200 0.040 0.000 2.265 36 E HA -0.122 4.228 4.350 0.000 0.000 0.196 36 E C 1.681 178.310 176.600 0.048 0.000 0.996 36 E CA 0.473 56.890 56.400 0.029 0.000 0.832 36 E CB 0.059 29.768 29.700 0.015 0.000 0.756 36 E HN 0.080 nan 8.360 nan 0.000 0.491 37 R N -0.421 120.142 120.500 0.105 0.000 2.334 37 R HA 0.076 4.416 4.340 0.000 0.000 0.220 37 R C 0.955 177.319 176.300 0.107 0.000 0.917 37 R CA 0.666 56.865 56.100 0.165 0.000 1.073 37 R CB 0.911 31.387 30.300 0.292 0.000 1.056 37 R HN 0.304 nan 8.270 nan 0.000 0.506 38 G N 0.759 109.567 108.800 0.013 0.000 2.175 38 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 38 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 38 G C -0.056 174.658 174.900 -0.310 0.000 0.982 38 G CA -0.412 44.587 45.100 -0.169 0.000 0.641 38 G HN 0.263 nan 8.290 nan 0.000 0.527 39 F N 2.684 122.651 119.950 0.029 0.000 2.359 39 F HA 0.353 4.880 4.527 -0.000 0.000 0.355 39 F C 1.345 177.126 175.800 -0.033 0.000 1.132 39 F CA -0.512 57.503 58.000 0.024 0.000 1.246 39 F CB 0.767 39.839 39.000 0.120 0.000 1.569 39 F HN 0.179 nan 8.300 nan 0.000 0.561 40 D N -0.103 120.295 120.400 -0.002 0.000 2.277 40 D HA -0.009 4.631 4.640 0.000 0.000 0.209 40 D C 0.445 176.691 176.300 -0.090 0.000 0.970 40 D CA 0.525 54.503 54.000 -0.036 0.000 0.874 40 D CB 0.350 41.116 40.800 -0.056 0.000 0.982 40 D HN 0.128 nan 8.370 nan 0.000 0.504 41 K N 0.308 120.571 120.400 -0.228 0.000 2.156 41 K HA 0.569 4.889 4.320 0.000 0.000 0.250 41 K C 0.690 177.133 176.600 -0.261 0.000 0.955 41 K CA -0.519 55.578 56.287 -0.318 0.000 0.855 41 K CB 1.913 33.993 32.500 -0.700 0.000 1.101 41 K HN -0.023 nan 8.250 nan 0.000 0.434 42 A N 1.361 124.105 122.820 -0.127 0.000 2.019 42 A HA -0.201 4.119 4.320 0.000 0.000 0.219 42 A C 1.735 179.300 177.584 -0.031 0.000 1.164 42 A CA 1.517 53.529 52.037 -0.041 0.000 0.644 42 A CB -0.877 18.167 19.000 0.073 0.000 0.805 42 A HN 0.755 nan 8.150 nan 0.000 0.449 43 Y N -0.904 119.391 120.300 -0.009 0.000 2.497 43 Y HA 0.030 4.580 4.550 0.001 0.000 0.292 43 Y C 1.644 177.560 175.900 0.027 0.000 1.137 43 Y CA 0.806 58.877 58.100 -0.049 0.000 1.285 43 Y CB -1.096 37.318 38.460 -0.076 0.000 0.991 43 Y HN 0.004 nan 8.280 nan 0.000 0.556 44 V N -0.271 119.587 119.914 -0.093 0.000 2.488 44 V HA -0.183 3.938 4.120 0.000 0.000 0.246 44 V C 2.409 178.687 176.094 0.307 0.000 1.046 44 V CA 1.451 63.820 62.300 0.115 0.000 1.053 44 V CB -0.593 31.210 31.823 -0.034 0.000 0.679 44 V HN 0.373 nan 8.190 nan 0.000 0.458 45 V N 0.114 120.194 119.914 0.278 0.000 2.427 45 V HA -0.192 3.928 4.120 0.000 0.000 0.248 45 V C 2.382 178.591 176.094 0.192 0.000 1.051 45 V CA 1.787 64.259 62.300 0.286 0.000 1.048 45 V CB -0.516 31.461 31.823 0.257 0.000 0.666 45 V HN 0.527 nan 8.190 nan 0.000 0.456 46 L N 1.617 122.904 121.223 0.107 0.000 2.083 46 L HA -0.024 4.317 4.340 0.000 0.000 0.209 46 L C 2.317 179.290 176.870 0.171 0.000 1.083 46 L CA 2.422 57.301 54.840 0.065 0.000 0.752 46 L CB -1.302 40.748 42.059 -0.016 0.000 0.899 46 L HN 0.249 nan 8.230 nan 0.000 0.433 47 G N -1.166 107.738 108.800 0.174 0.000 2.446 47 G HA2 -0.392 3.569 3.960 0.000 0.000 0.217 47 G HA3 -0.392 3.569 3.960 0.000 0.000 0.217 47 G C 1.507 176.467 174.900 0.100 0.000 1.168 47 G CA 0.938 46.129 45.100 0.152 0.000 0.771 47 G HN 0.487 nan 8.290 nan 0.000 0.551 48 Q N -0.323 119.510 119.800 0.057 0.000 2.124 48 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 48 Q C 2.085 178.071 176.000 -0.024 0.000 0.977 48 Q CA 1.323 57.026 55.803 -0.168 0.000 0.850 48 Q CB -0.577 27.694 28.738 -0.779 0.000 0.901 48 Q HN 0.445 nan 8.270 nan 0.000 0.429 49 F N -0.019 119.901 119.950 -0.050 0.000 2.126 49 F HA -0.178 4.350 4.527 0.001 0.000 0.299 49 F C 1.443 177.213 175.800 -0.050 0.000 1.096 49 F CA 1.525 59.449 58.000 -0.127 0.000 1.255 49 F CB -0.152 38.609 39.000 -0.399 0.000 0.997 49 F HN 0.123 nan 8.300 nan 0.000 0.479 50 L N -0.907 120.346 121.223 0.050 0.000 2.156 50 L HA -0.130 4.211 4.340 0.000 0.000 0.208 50 L C 2.269 179.100 176.870 -0.065 0.000 1.095 50 L CA 0.451 55.266 54.840 -0.041 0.000 0.770 50 L CB -0.651 41.461 42.059 0.089 0.000 0.914 50 L HN -0.007 nan 8.230 nan 0.000 0.439 51 V N 0.088 119.979 119.914 -0.039 0.000 2.809 51 V HA -0.170 3.950 4.120 0.000 0.000 0.256 51 V C 1.840 177.896 176.094 -0.063 0.000 1.080 51 V CA 1.163 63.438 62.300 -0.041 0.000 1.102 51 V CB -0.108 31.694 31.823 -0.034 0.000 0.705 51 V HN 0.373 nan 8.190 nan 0.000 0.475 52 L N -0.320 120.848 121.223 -0.091 0.000 2.685 52 L HA 0.223 4.563 4.340 0.000 0.000 0.233 52 L C 0.844 177.639 176.870 -0.126 0.000 1.173 52 L CA 0.061 54.854 54.840 -0.078 0.000 0.961 52 L CB -0.392 41.653 42.059 -0.023 0.000 1.217 52 L HN 0.291 nan 8.230 nan 0.000 0.478 53 K N 0.736 121.039 120.400 -0.161 0.000 3.035 53 K HA -0.248 4.072 4.320 0.000 0.000 0.262 53 K C 0.218 176.647 176.600 -0.286 0.000 1.024 53 K CA 0.489 56.671 56.287 -0.176 0.000 0.748 53 K CB -1.344 31.101 32.500 -0.091 0.000 1.247 53 K HN 0.372 nan 8.250 nan 0.000 0.482 54 K N -1.737 118.290 120.400 -0.620 0.000 3.274 54 K HA -0.233 4.087 4.320 0.000 0.000 0.300 54 K C -0.265 176.168 176.600 -0.278 0.000 1.230 54 K CA 1.418 57.113 56.287 -0.986 0.000 0.884 54 K CB -1.043 31.103 32.500 -0.590 0.000 1.242 54 K HN 0.557 nan 8.250 nan 0.000 0.467 55 D N 1.241 121.552 120.400 -0.148 0.000 2.358 55 D HA 0.013 4.653 4.640 0.000 0.000 0.258 55 D C 1.195 177.494 176.300 -0.002 0.000 1.223 55 D CA 0.202 54.188 54.000 -0.022 0.000 0.886 55 D CB 0.852 41.640 40.800 -0.020 0.000 1.120 55 D HN 0.266 nan 8.370 nan 0.000 0.482 56 E N 2.826 122.924 120.200 -0.171 0.000 2.033 56 E HA -0.281 4.069 4.350 0.000 0.000 0.199 56 E C 0.766 177.189 176.600 -0.296 0.000 1.011 56 E CA 1.638 57.619 56.400 -0.698 0.000 0.815 56 E CB 0.182 29.329 29.700 -0.922 0.000 0.755 56 E HN 0.568 nan 8.360 nan 0.000 0.451 57 D N 0.675 120.982 120.400 -0.156 0.000 2.092 57 D HA -0.184 4.457 4.640 0.000 0.000 0.193 57 D C 2.209 178.507 176.300 -0.004 0.000 0.994 57 D CA 1.120 55.077 54.000 -0.072 0.000 0.828 57 D CB -0.427 40.346 40.800 -0.046 0.000 0.963 57 D HN 0.287 nan 8.370 nan 0.000 0.450 58 L N -0.346 120.895 121.223 0.029 0.000 2.046 58 L HA -0.150 4.190 4.340 0.000 0.000 0.208 58 L C 2.443 179.410 176.870 0.162 0.000 1.077 58 L CA 0.855 55.742 54.840 0.078 0.000 0.747 58 L CB -0.465 41.633 42.059 0.064 0.000 0.896 58 L HN -0.019 nan 8.230 nan 0.000 0.432 59 F N 1.103 121.100 119.950 0.079 0.000 2.102 59 F HA -0.182 4.345 4.527 0.001 0.000 0.298 59 F C 2.750 178.715 175.800 0.275 0.000 1.105 59 F CA 1.475 59.607 58.000 0.220 0.000 1.239 59 F CB -0.218 38.974 39.000 0.320 0.000 0.991 59 F HN -0.153 nan 8.300 nan 0.000 0.474 60 R N 0.210 120.780 120.500 0.117 0.000 2.096 60 R HA -0.156 4.185 4.340 0.000 0.000 0.235 60 R C 2.093 178.340 176.300 -0.089 0.000 1.127 60 R CA 1.834 57.925 56.100 -0.015 0.000 0.968 60 R CB -0.496 29.816 30.300 0.019 0.000 0.861 60 R HN 0.432 nan 8.270 nan 0.000 0.440 61 E N -0.552 119.628 120.200 -0.035 0.000 2.152 61 E HA -0.203 4.147 4.350 0.000 0.000 0.192 61 E C 1.529 178.085 176.600 -0.073 0.000 0.983 61 E CA 0.908 57.280 56.400 -0.047 0.000 0.818 61 E CB -0.099 29.596 29.700 -0.009 0.000 0.758 61 E HN 0.401 nan 8.360 nan 0.000 0.467 62 W N 1.115 122.288 121.300 -0.213 0.000 2.381 62 W HA -0.169 4.493 4.660 0.003 0.000 0.301 62 W C 1.831 178.153 176.519 -0.329 0.000 1.205 62 W CA 0.852 58.055 57.345 -0.237 0.000 1.285 62 W CB -0.286 29.032 29.460 -0.237 0.000 1.133 62 W HN 0.069 nan 8.180 nan 0.000 0.521 63 L N 1.987 122.857 121.223 -0.588 0.000 2.017 63 L HA -0.156 4.184 4.340 0.000 0.000 0.208 63 L C 2.680 179.187 176.870 -0.605 0.000 1.073 63 L CA 2.627 56.960 54.840 -0.845 0.000 0.745 63 L CB -1.214 40.515 42.059 -0.549 0.000 0.894 63 L HN 0.112 nan 8.230 nan 0.000 0.432 64 K N -0.808 119.367 120.400 -0.375 0.000 2.063 64 K HA -0.211 4.109 4.320 0.000 0.000 0.208 64 K C 1.604 178.032 176.600 -0.286 0.000 1.048 64 K CA 1.947 58.075 56.287 -0.265 0.000 0.928 64 K CB -0.171 32.229 32.500 -0.167 0.000 0.713 64 K HN 0.365 nan 8.250 nan 0.000 0.442 65 D N -0.272 119.935 120.400 -0.322 0.000 2.183 65 D HA -0.083 4.557 4.640 0.000 0.000 0.203 65 D C 1.689 177.778 176.300 -0.351 0.000 0.969 65 D CA 1.251 55.086 54.000 -0.274 0.000 0.842 65 D CB -0.200 40.473 40.800 -0.213 0.000 0.957 65 D HN 0.274 nan 8.370 nan 0.000 0.484 66 T N -0.460 113.734 114.554 -0.600 0.000 2.894 66 T HA -0.056 4.294 4.350 0.000 0.000 0.258 66 T C 1.959 176.402 174.700 -0.427 0.000 1.043 66 T CA 1.292 63.017 62.100 -0.626 0.000 1.141 66 T CB 0.063 68.185 68.868 -1.243 0.000 0.873 66 T HN 0.418 nan 8.240 nan 0.000 0.449 67 C N -0.083 118.964 119.300 -0.421 0.000 3.785 67 C HA 0.735 5.196 4.460 0.000 0.000 0.312 67 C C 1.719 176.588 174.990 -0.202 0.000 1.566 67 C CA -0.388 58.468 59.018 -0.269 0.000 1.837 67 C CB -0.466 27.117 27.740 -0.262 0.000 2.826 67 C HN 0.631 nan 8.230 nan 0.000 0.667 68 G N 1.611 110.282 108.800 -0.214 0.000 2.160 68 G HA2 0.147 4.107 3.960 0.000 0.000 0.251 68 G HA3 0.147 4.107 3.960 0.000 0.000 0.251 68 G C 0.321 175.141 174.900 -0.132 0.000 1.008 68 G CA 0.422 45.431 45.100 -0.153 0.000 0.724 68 G HN 1.727 nan 8.290 nan 0.000 0.514 69 A N -0.075 122.649 122.820 -0.159 0.000 2.498 69 A HA 0.527 4.847 4.320 0.000 0.000 0.239 69 A C 0.857 178.389 177.584 -0.088 0.000 1.068 69 A CA 0.721 52.688 52.037 -0.117 0.000 0.766 69 A CB 0.154 19.076 19.000 -0.130 0.000 1.003 69 A HN 1.411 nan 8.150 nan 0.000 0.497 70 N N 1.314 119.980 118.700 -0.057 0.000 2.418 70 N HA 0.490 5.231 4.740 0.000 0.000 0.283 70 N C 1.066 176.560 175.510 -0.026 0.000 1.267 70 N CA 0.045 53.071 53.050 -0.041 0.000 0.975 70 N CB 0.185 38.654 38.487 -0.029 0.000 1.167 70 N HN 0.563 nan 8.380 nan 0.000 0.581 71 A N -0.234 122.576 122.820 -0.016 0.000 1.892 71 A HA -0.278 4.042 4.320 0.000 0.000 0.218 71 A C 2.019 179.615 177.584 0.019 0.000 1.188 71 A CA 2.447 54.483 52.037 -0.001 0.000 0.631 71 A CB -0.974 18.025 19.000 -0.001 0.000 0.822 71 A HN 0.762 nan 8.150 nan 0.000 0.447 72 K N -0.144 120.266 120.400 0.016 0.000 2.057 72 K HA -0.113 4.207 4.320 0.000 0.000 0.206 72 K C 2.154 178.778 176.600 0.040 0.000 1.050 72 K CA 1.934 58.239 56.287 0.029 0.000 0.935 72 K CB -0.402 32.109 32.500 0.019 0.000 0.715 72 K HN 0.649 nan 8.250 nan 0.000 0.439 73 Q N -0.189 119.624 119.800 0.022 0.000 2.124 73 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 73 Q C 2.082 178.113 176.000 0.052 0.000 0.977 73 Q CA 1.816 57.632 55.803 0.022 0.000 0.850 73 Q CB -0.157 28.575 28.738 -0.010 0.000 0.901 73 Q HN 0.519 nan 8.270 nan 0.000 0.429 74 S N 0.683 116.412 115.700 0.049 0.000 2.387 74 S HA -0.136 4.334 4.470 0.000 0.000 0.226 74 S C 1.982 176.712 174.600 0.217 0.000 1.026 74 S CA 0.613 58.873 58.200 0.100 0.000 0.972 74 S CB -0.180 63.038 63.200 0.030 0.000 0.814 74 S HN 0.220 nan 8.310 nan 0.000 0.477 75 R N 1.875 122.475 120.500 0.167 0.000 2.080 75 R HA -0.141 4.199 4.340 0.000 0.000 0.236 75 R C 1.348 177.796 176.300 0.247 0.000 1.137 75 R CA 2.226 58.459 56.100 0.222 0.000 0.943 75 R CB -1.202 29.180 30.300 0.137 0.000 0.846 75 R HN 0.402 nan 8.270 nan 0.000 0.431 76 D N 0.253 120.749 120.400 0.160 0.000 2.117 76 D HA -0.160 4.480 4.640 0.000 0.000 0.197 76 D C 1.981 178.365 176.300 0.140 0.000 0.987 76 D CA 1.279 55.362 54.000 0.137 0.000 0.829 76 D CB -0.802 40.051 40.800 0.088 0.000 0.961 76 D HN 0.278 nan 8.370 nan 0.000 0.460 77 C N 0.244 119.634 119.300 0.151 0.000 2.432 77 C HA -0.166 4.294 4.460 0.000 0.000 0.277 77 C C 2.615 177.695 174.990 0.150 0.000 1.249 77 C CA 0.368 59.463 59.018 0.129 0.000 1.725 77 C CB -1.473 26.397 27.740 0.216 0.000 2.028 77 C HN 0.298 nan 8.230 nan 0.000 0.477 78 F N 2.129 122.211 119.950 0.219 0.000 2.069 78 F HA 0.042 4.569 4.527 -0.001 0.000 0.298 78 F C 2.196 177.990 175.800 -0.009 0.000 1.113 78 F CA 2.212 60.278 58.000 0.110 0.000 1.214 78 F CB -1.069 38.120 39.000 0.314 0.000 0.978 78 F HN 0.249 nan 8.300 nan 0.000 0.474 79 G N -0.729 108.008 108.800 -0.106 0.000 2.442 79 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 79 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 79 G C 1.924 176.778 174.900 -0.077 0.000 1.141 79 G CA 1.031 46.042 45.100 -0.148 0.000 0.763 79 G HN 0.592 nan 8.290 nan 0.000 0.554 80 C N -0.033 119.233 119.300 -0.057 0.000 2.432 80 C HA 0.107 4.568 4.460 0.000 0.000 0.277 80 C C 2.948 177.806 174.990 -0.221 0.000 1.249 80 C CA 0.933 59.839 59.018 -0.187 0.000 1.725 80 C CB -1.031 26.549 27.740 -0.266 0.000 2.028 80 C HN 0.431 nan 8.230 nan 0.000 0.477 81 L N 0.265 121.216 121.223 -0.454 0.000 2.093 81 L HA -0.079 4.261 4.340 0.000 0.000 0.208 81 L C 2.880 179.369 176.870 -0.636 0.000 1.085 81 L CA 1.611 56.070 54.840 -0.635 0.000 0.755 81 L CB -0.756 40.544 42.059 -1.264 0.000 0.904 81 L HN 0.372 nan 8.230 nan 0.000 0.435 82 R N 0.488 120.543 120.500 -0.740 0.000 2.083 82 R HA -0.199 4.141 4.340 0.000 0.000 0.237 82 R C 2.110 178.358 176.300 -0.086 0.000 1.137 82 R CA 1.796 57.690 56.100 -0.344 0.000 0.951 82 R CB -0.106 29.880 30.300 -0.525 0.000 0.851 82 R HN 0.386 nan 8.270 nan 0.000 0.434 83 E N -0.844 119.322 120.200 -0.057 0.000 2.106 83 E HA -0.232 4.118 4.350 0.000 0.000 0.192 83 E C 1.585 178.225 176.600 0.067 0.000 0.984 83 E CA 1.194 57.612 56.400 0.031 0.000 0.806 83 E CB -0.236 29.528 29.700 0.106 0.000 0.750 83 E HN 0.474 nan 8.360 nan 0.000 0.458 84 W N 0.917 122.214 121.300 -0.005 0.000 2.338 84 W HA -0.272 4.387 4.660 -0.001 0.000 0.304 84 W C 2.163 178.774 176.519 0.153 0.000 1.212 84 W CA 1.309 58.731 57.345 0.129 0.000 1.264 84 W CB -0.352 29.197 29.460 0.148 0.000 1.142 84 W HN 0.047 nan 8.180 nan 0.000 0.512 85 C N 0.510 119.999 119.300 0.316 0.000 2.446 85 C HA -0.177 4.283 4.460 0.000 0.000 0.277 85 C C 2.297 177.272 174.990 -0.024 0.000 1.275 85 C CA 1.392 60.541 59.018 0.219 0.000 1.727 85 C CB -1.279 26.674 27.740 0.355 0.000 2.010 85 C HN 0.326 nan 8.230 nan 0.000 0.486 86 D N 0.957 121.336 120.400 -0.036 0.000 2.149 86 D HA -0.103 4.537 4.640 0.000 0.000 0.198 86 D C 2.204 178.359 176.300 -0.242 0.000 0.990 86 D CA 1.780 55.723 54.000 -0.095 0.000 0.839 86 D CB -0.356 40.403 40.800 -0.069 0.000 0.948 86 D HN 0.550 nan 8.370 nan 0.000 0.460 87 A N -0.891 121.691 122.820 -0.397 0.000 1.935 87 A HA 0.035 4.355 4.320 0.000 0.000 0.214 87 A C 1.500 178.398 177.584 -1.143 0.000 1.178 87 A CA 0.693 52.267 52.037 -0.771 0.000 0.640 87 A CB -0.183 18.258 19.000 -0.933 0.000 0.825 87 A HN 0.187 nan 8.150 nan 0.000 0.447 88 F N -2.033 117.498 119.950 -0.698 0.000 2.789 88 F HA 0.355 4.881 4.527 -0.000 0.000 0.320 88 F C 0.638 176.184 175.800 -0.422 0.000 1.079 88 F CA -0.808 56.773 58.000 -0.698 0.000 1.205 88 F CB 0.075 38.311 39.000 -1.273 0.000 1.046 88 F HN 0.095 nan 8.300 nan 0.000 0.586 89 L N 0.000 121.125 121.223 -0.163 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.866 54.840 0.044 0.000 0.813 89 L CB 0.000 42.153 42.059 0.156 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502