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 1c9s_1_N DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.046 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.171 119.905 118.700 0.057 0.000 2.467 6 N HA 0.345 5.089 4.740 0.006 0.000 0.278 6 N C -0.401 175.166 175.510 0.096 0.000 1.306 6 N CA -0.184 52.910 53.050 0.073 0.000 0.905 6 N CB 0.586 39.108 38.487 0.057 0.000 1.236 6 N HN 0.243 nan 8.380 nan 0.000 0.509 7 S N -0.027 115.742 115.700 0.114 0.000 2.624 7 S HA 0.081 4.554 4.470 0.006 0.000 0.263 7 S C 0.102 174.818 174.600 0.194 0.000 1.287 7 S CA -0.379 57.908 58.200 0.145 0.000 0.990 7 S CB 1.020 64.321 63.200 0.169 0.000 0.950 7 S HN 0.259 nan 8.310 nan 0.000 0.561 8 D N 0.520 121.033 120.400 0.189 0.000 2.364 8 D HA 0.316 4.960 4.640 0.006 0.000 0.236 8 D C -0.388 176.043 176.300 0.220 0.000 1.221 8 D CA 0.673 54.758 54.000 0.141 0.000 0.891 8 D CB 0.361 41.229 40.800 0.113 0.000 1.190 8 D HN 0.381 nan 8.370 nan 0.000 0.449 9 F N -1.537 118.422 119.950 0.016 0.000 2.643 9 F HA 0.580 5.111 4.527 0.007 0.000 0.314 9 F C -0.948 174.790 175.800 -0.103 0.000 1.096 9 F CA -1.197 56.748 58.000 -0.092 0.000 0.953 9 F CB 0.871 39.826 39.000 -0.075 0.000 1.345 9 F HN 0.095 nan 8.300 nan 0.000 0.468 10 V N -0.315 119.624 119.914 0.042 0.000 2.823 10 V HA 0.890 5.013 4.120 0.006 0.000 0.312 10 V C -1.348 174.811 176.094 0.107 0.000 1.072 10 V CA -1.070 61.211 62.300 -0.031 0.000 0.937 10 V CB 1.345 33.103 31.823 -0.108 0.000 1.013 10 V HN 0.870 nan 8.190 nan 0.000 0.430 11 V N 4.800 124.748 119.914 0.058 0.000 2.417 11 V HA 0.596 4.720 4.120 0.006 0.000 0.291 11 V C -0.326 175.766 176.094 -0.003 0.000 1.024 11 V CA -0.240 62.104 62.300 0.072 0.000 0.861 11 V CB 1.291 33.176 31.823 0.103 0.000 0.985 11 V HN 0.815 nan 8.190 nan 0.000 0.436 12 I N 4.724 125.300 120.570 0.011 0.000 2.466 12 I HA 0.489 4.663 4.170 0.006 0.000 0.289 12 I C -0.258 175.887 176.117 0.047 0.000 1.026 12 I CA -0.402 60.901 61.300 0.005 0.000 1.078 12 I CB 1.846 39.838 38.000 -0.014 0.000 1.249 12 I HN 0.483 nan 8.210 nan 0.000 0.429 13 K N 5.418 125.877 120.400 0.097 0.000 2.274 13 K HA 0.770 5.094 4.320 0.006 0.000 0.262 13 K C -0.552 176.101 176.600 0.089 0.000 0.961 13 K CA -0.585 55.768 56.287 0.110 0.000 0.833 13 K CB 1.553 34.159 32.500 0.176 0.000 1.102 13 K HN 0.732 nan 8.250 nan 0.000 0.436 14 A N 5.102 127.952 122.820 0.050 0.000 2.454 14 A HA 0.217 4.541 4.320 0.006 0.000 0.260 14 A C 0.565 178.170 177.584 0.035 0.000 1.106 14 A CA -0.250 51.808 52.037 0.035 0.000 0.780 14 A CB -0.003 19.007 19.000 0.017 0.000 1.044 14 A HN 0.924 nan 8.150 nan 0.000 0.498 15 L N 1.439 122.684 121.223 0.035 0.000 2.640 15 L HA 0.226 4.569 4.340 0.006 0.000 0.230 15 L C 0.808 177.686 176.870 0.014 0.000 1.123 15 L CA 0.300 55.155 54.840 0.025 0.000 0.900 15 L CB -0.352 41.727 42.059 0.033 0.000 1.146 15 L HN 0.958 nan 8.230 nan 0.000 0.484 16 E N -2.053 118.154 120.200 0.012 0.000 2.423 16 E HA 0.256 4.610 4.350 0.006 0.000 0.280 16 E C -1.522 175.080 176.600 0.004 0.000 1.030 16 E CA -0.954 55.450 56.400 0.007 0.000 0.812 16 E CB 1.187 30.891 29.700 0.007 0.000 1.313 16 E HN -0.227 nan 8.360 nan 0.000 0.456 17 D N -0.039 120.362 120.400 0.002 0.000 2.382 17 D HA 0.331 4.975 4.640 0.006 0.000 0.240 17 D C 0.969 177.267 176.300 -0.003 0.000 1.146 17 D CA 1.747 55.747 54.000 -0.001 0.000 0.897 17 D CB 1.084 41.884 40.800 -0.001 0.000 1.197 17 D HN 0.856 nan 8.370 nan 0.000 0.432 18 G N 0.372 109.168 108.800 -0.006 0.000 2.143 18 G HA2 -0.251 3.713 3.960 0.006 0.000 0.248 18 G HA3 -0.251 3.713 3.960 0.006 0.000 0.248 18 G C 0.364 175.255 174.900 -0.016 0.000 0.991 18 G CA 0.134 45.227 45.100 -0.011 0.000 0.689 18 G HN 0.478 nan 8.290 nan 0.000 0.522 19 V N 0.985 120.891 119.914 -0.014 0.000 2.763 19 V HA 0.166 4.289 4.120 0.006 0.000 0.306 19 V C 0.744 176.815 176.094 -0.037 0.000 1.059 19 V CA 0.157 62.446 62.300 -0.019 0.000 1.138 19 V CB 1.068 32.885 31.823 -0.010 0.000 0.940 19 V HN 0.441 nan 8.190 nan 0.000 0.489 20 N N 2.871 121.539 118.700 -0.053 0.000 2.407 20 N HA 0.418 5.162 4.740 0.006 0.000 0.277 20 N C -1.207 174.238 175.510 -0.109 0.000 0.995 20 N CA -0.410 52.586 53.050 -0.090 0.000 0.903 20 N CB 2.250 40.675 38.487 -0.103 0.000 1.218 20 N HN 0.379 nan 8.380 nan 0.000 0.487 21 V N 4.731 124.573 119.914 -0.121 0.000 2.311 21 V HA 0.430 4.554 4.120 0.006 0.000 0.275 21 V C 0.258 176.234 176.094 -0.197 0.000 1.022 21 V CA -0.499 61.724 62.300 -0.128 0.000 0.830 21 V CB 0.685 32.461 31.823 -0.079 0.000 1.012 21 V HN 0.507 nan 8.190 nan 0.000 0.452 22 I N 3.813 124.218 120.570 -0.275 0.000 2.377 22 I HA 0.564 4.737 4.170 0.006 0.000 0.293 22 I C 0.917 176.805 176.117 -0.381 0.000 0.987 22 I CA -0.362 60.664 61.300 -0.456 0.000 1.185 22 I CB 1.773 39.291 38.000 -0.804 0.000 1.341 22 I HN 0.649 nan 8.210 nan 0.000 0.455 23 G N 6.740 115.288 108.800 -0.421 0.000 2.327 23 G HA2 0.569 4.533 3.960 0.006 0.000 0.302 23 G HA3 0.569 4.533 3.960 0.006 0.000 0.302 23 G C -0.784 173.918 174.900 -0.330 0.000 1.113 23 G CA -0.359 44.515 45.100 -0.377 0.000 0.921 23 G HN 0.274 nan 8.290 nan 0.000 0.425 24 L N 2.173 123.394 121.223 -0.004 0.000 2.312 24 L HA 0.370 4.714 4.340 0.006 0.000 0.281 24 L C 1.297 178.346 176.870 0.298 0.000 1.070 24 L CA -0.440 54.515 54.840 0.192 0.000 0.805 24 L CB 1.582 43.768 42.059 0.210 0.000 1.174 24 L HN 0.641 nan 8.230 nan 0.000 0.434 25 T N 0.641 115.397 114.554 0.337 0.000 2.867 25 T HA 0.176 4.530 4.350 0.006 0.000 0.297 25 T C 0.419 175.233 174.700 0.190 0.000 0.989 25 T CA -0.619 61.667 62.100 0.310 0.000 1.159 25 T CB 0.234 69.248 68.868 0.242 0.000 0.928 25 T HN 0.571 nan 8.240 nan 0.000 0.538 26 R N 2.004 122.595 120.500 0.152 0.000 2.679 26 R HA 0.472 4.816 4.340 0.006 0.000 0.268 26 R C 0.900 177.229 176.300 0.049 0.000 1.044 26 R CA 1.204 57.350 56.100 0.078 0.000 1.105 26 R CB -0.439 29.880 30.300 0.030 0.000 0.989 26 R HN 1.209 nan 8.270 nan 0.000 0.447 27 G N 1.011 109.830 108.800 0.032 0.000 2.318 27 G HA2 -0.053 3.911 3.960 0.006 0.000 0.367 27 G HA3 -0.053 3.911 3.960 0.006 0.000 0.367 27 G C 0.037 174.952 174.900 0.025 0.000 1.260 27 G CA -0.127 44.985 45.100 0.020 0.000 1.055 27 G HN 0.722 nan 8.290 nan 0.000 0.484 28 A N -0.769 122.062 122.820 0.020 0.000 2.066 28 A HA 0.379 4.703 4.320 0.006 0.000 0.218 28 A C 0.982 178.580 177.584 0.024 0.000 1.157 28 A CA 2.379 54.427 52.037 0.018 0.000 0.670 28 A CB -0.274 18.733 19.000 0.012 0.000 0.804 28 A HN 0.857 nan 8.150 nan 0.000 0.453 29 D N -0.818 119.603 120.400 0.033 0.000 2.163 29 D HA 0.476 5.119 4.640 0.006 0.000 0.248 29 D C -0.956 175.379 176.300 0.058 0.000 1.035 29 D CA 0.110 54.133 54.000 0.039 0.000 0.872 29 D CB 1.198 42.023 40.800 0.040 0.000 1.183 29 D HN -0.063 nan 8.370 nan 0.000 0.445 30 T N 4.175 118.761 114.554 0.053 0.000 2.977 30 T HA 0.452 4.806 4.350 0.006 0.000 0.346 30 T C -0.103 174.637 174.700 0.066 0.000 1.140 30 T CA -0.787 61.361 62.100 0.079 0.000 1.040 30 T CB 0.352 69.262 68.868 0.070 0.000 1.046 30 T HN 0.411 nan 8.240 nan 0.000 0.494 31 R N 0.977 121.545 120.500 0.113 0.000 2.922 31 R HA 0.728 5.071 4.340 0.006 0.000 0.256 31 R C -1.341 175.142 176.300 0.306 0.000 1.138 31 R CA -0.986 55.160 56.100 0.077 0.000 0.995 31 R CB 0.878 31.210 30.300 0.054 0.000 1.226 31 R HN 0.111 nan 8.270 nan 0.000 0.481 32 F N 1.790 121.759 119.950 0.032 0.000 2.410 32 F HA 0.244 4.774 4.527 0.006 0.000 0.348 32 F C 1.245 177.074 175.800 0.048 0.000 1.106 32 F CA -0.928 57.065 58.000 -0.012 0.000 1.163 32 F CB 0.932 39.906 39.000 -0.042 0.000 1.129 32 F HN 0.817 nan 8.300 nan 0.000 0.516 33 H N -0.750 118.465 119.070 0.241 0.000 2.729 33 H HA 0.256 4.816 4.556 0.006 0.000 0.263 33 H C -0.334 175.110 175.328 0.194 0.000 0.961 33 H CA 0.297 56.453 56.048 0.179 0.000 1.217 33 H CB 0.284 30.137 29.762 0.151 0.000 1.447 33 H HN 0.563 nan 8.280 nan 0.000 0.496 34 H N -0.402 118.499 119.070 -0.282 0.000 3.079 34 H HA 0.522 5.081 4.556 0.006 0.000 0.356 34 H C -1.686 173.508 175.328 -0.223 0.000 1.221 34 H CA -0.681 55.288 56.048 -0.132 0.000 1.185 34 H CB 2.098 31.855 29.762 -0.010 0.000 1.882 34 H HN 0.169 nan 8.280 nan 0.000 0.543 35 S N 3.006 118.172 115.700 -0.890 0.000 2.659 35 S HA 0.314 4.787 4.470 0.006 0.000 0.312 35 S C -1.138 173.042 174.600 -0.700 0.000 1.114 35 S CA -0.703 57.116 58.200 -0.636 0.000 1.063 35 S CB 0.833 63.812 63.200 -0.369 0.000 0.996 35 S HN 0.631 nan 8.310 nan 0.000 0.478 36 E N 3.513 123.506 120.200 -0.345 0.000 2.167 36 E HA 0.382 4.736 4.350 0.006 0.000 0.284 36 E C -1.050 175.501 176.600 -0.082 0.000 1.016 36 E CA -0.334 56.017 56.400 -0.083 0.000 0.817 36 E CB 0.553 30.313 29.700 0.101 0.000 1.080 36 E HN 0.407 nan 8.360 nan 0.000 0.397 37 K N 3.882 124.247 120.400 -0.059 0.000 2.248 37 K HA 0.402 4.726 4.320 0.006 0.000 0.281 37 K C -0.693 175.896 176.600 -0.019 0.000 1.054 37 K CA -0.142 56.119 56.287 -0.044 0.000 0.903 37 K CB 0.851 33.327 32.500 -0.040 0.000 1.077 37 K HN 0.461 nan 8.250 nan 0.000 0.474 38 L N 2.717 123.929 121.223 -0.017 0.000 2.329 38 L HA 0.396 4.740 4.340 0.006 0.000 0.279 38 L C -0.238 176.629 176.870 -0.004 0.000 1.014 38 L CA -1.074 53.763 54.840 -0.007 0.000 0.814 38 L CB 1.603 43.659 42.059 -0.004 0.000 1.257 38 L HN 0.555 nan 8.230 nan 0.000 0.424 39 D N 1.732 122.132 120.400 -0.001 0.000 2.348 39 D HA 0.102 4.746 4.640 0.006 0.000 0.249 39 D C -0.014 176.288 176.300 0.003 0.000 1.110 39 D CA -0.434 53.566 54.000 0.000 0.000 0.967 39 D CB 1.163 41.963 40.800 0.000 0.000 1.139 39 D HN 0.289 nan 8.370 nan 0.000 0.466 40 K N 0.164 120.566 120.400 0.003 0.000 2.466 40 K HA 0.140 4.463 4.320 0.006 0.000 0.278 40 K C 0.885 177.488 176.600 0.005 0.000 1.048 40 K CA 0.871 57.161 56.287 0.005 0.000 1.088 40 K CB -0.131 32.370 32.500 0.002 0.000 0.884 40 K HN 0.619 nan 8.250 nan 0.000 0.478 41 G N 3.087 111.893 108.800 0.009 0.000 2.254 41 G HA2 -0.240 3.723 3.960 0.006 0.000 0.225 41 G HA3 -0.240 3.723 3.960 0.006 0.000 0.225 41 G C -0.227 174.680 174.900 0.012 0.000 1.003 41 G CA -0.047 45.058 45.100 0.008 0.000 0.622 41 G HN 0.676 nan 8.290 nan 0.000 0.507 42 E N 0.226 120.433 120.200 0.012 0.000 2.398 42 E HA 0.451 4.805 4.350 0.006 0.000 0.263 42 E C -0.238 176.374 176.600 0.019 0.000 1.046 42 E CA 0.022 56.428 56.400 0.011 0.000 0.908 42 E CB 1.839 31.543 29.700 0.007 0.000 0.963 42 E HN 0.150 nan 8.360 nan 0.000 0.431 43 V N 3.601 123.525 119.914 0.017 0.000 2.555 43 V HA 0.320 4.444 4.120 0.006 0.000 0.302 43 V C -0.777 175.324 176.094 0.010 0.000 1.038 43 V CA -0.798 61.517 62.300 0.024 0.000 0.887 43 V CB 1.629 33.472 31.823 0.032 0.000 0.991 43 V HN 0.408 nan 8.190 nan 0.000 0.434 44 L N 6.501 127.729 121.223 0.009 0.000 2.356 44 L HA 0.699 5.043 4.340 0.006 0.000 0.277 44 L C -0.878 175.990 176.870 -0.003 0.000 0.996 44 L CA 0.085 54.923 54.840 -0.004 0.000 0.822 44 L CB 1.499 43.554 42.059 -0.006 0.000 1.256 44 L HN 0.572 nan 8.230 nan 0.000 0.413 45 I N 5.474 126.030 120.570 -0.023 0.000 2.354 45 I HA 0.737 4.911 4.170 0.006 0.000 0.286 45 I C -0.164 175.926 176.117 -0.046 0.000 1.007 45 I CA -0.260 61.027 61.300 -0.022 0.000 1.167 45 I CB 1.581 39.514 38.000 -0.112 0.000 1.320 45 I HN 0.743 nan 8.210 nan 0.000 0.458 46 A N 6.042 128.859 122.820 -0.006 0.000 2.374 46 A HA 0.668 4.992 4.320 0.006 0.000 0.305 46 A C -0.664 176.880 177.584 -0.067 0.000 1.053 46 A CA -0.624 51.380 52.037 -0.056 0.000 0.726 46 A CB 1.214 20.162 19.000 -0.087 0.000 1.229 46 A HN 0.670 nan 8.150 nan 0.000 0.431 47 Q N 0.503 120.269 119.800 -0.057 0.000 2.256 47 Q HA 0.479 4.822 4.340 0.006 0.000 0.232 47 Q C -1.145 174.733 176.000 -0.202 0.000 0.965 47 Q CA -0.268 55.514 55.803 -0.034 0.000 0.908 47 Q CB 0.979 29.749 28.738 0.054 0.000 1.209 47 Q HN 0.651 nan 8.270 nan 0.000 0.489 48 F N 0.759 120.761 119.950 0.087 0.000 2.418 48 F HA 0.236 4.766 4.527 0.005 0.000 0.341 48 F C 1.002 176.841 175.800 0.066 0.000 1.120 48 F CA 0.120 58.161 58.000 0.069 0.000 1.232 48 F CB 1.006 40.033 39.000 0.045 0.000 1.175 48 F HN 0.516 nan 8.300 nan 0.000 0.569 49 T N -2.101 112.604 114.554 0.251 0.000 2.647 49 T HA 0.246 4.600 4.350 0.006 0.000 0.295 49 T C 0.742 175.501 174.700 0.098 0.000 1.126 49 T CA -0.665 61.526 62.100 0.150 0.000 1.040 49 T CB 1.257 70.207 68.868 0.136 0.000 1.472 49 T HN 0.629 nan 8.240 nan 0.000 0.500 50 E N -0.156 120.061 120.200 0.028 0.000 2.118 50 E HA -0.252 4.102 4.350 0.006 0.000 0.195 50 E C 1.363 177.791 176.600 -0.288 0.000 0.992 50 E CA 1.752 58.069 56.400 -0.139 0.000 0.804 50 E CB -0.223 29.346 29.700 -0.217 0.000 0.741 50 E HN 0.755 nan 8.360 nan 0.000 0.458 51 H N -1.359 117.704 119.070 -0.012 0.000 2.562 51 H HA 0.198 4.757 4.556 0.006 0.000 0.267 51 H C -0.221 175.128 175.328 0.035 0.000 0.959 51 H CA 0.945 56.946 56.048 -0.078 0.000 1.204 51 H CB 0.925 30.520 29.762 -0.279 0.000 1.430 51 H HN -0.091 nan 8.280 nan 0.000 0.545 52 T N -0.029 114.667 114.554 0.238 0.000 2.833 52 T HA 0.202 4.556 4.350 0.006 0.000 0.297 52 T C 0.506 175.422 174.700 0.360 0.000 1.015 52 T CA -0.431 61.878 62.100 0.349 0.000 0.963 52 T CB 1.313 70.397 68.868 0.360 0.000 0.955 52 T HN 0.289 nan 8.240 nan 0.000 0.449 53 S N 1.035 116.917 115.700 0.304 0.000 2.559 53 S HA 0.650 5.123 4.470 0.006 0.000 0.226 53 S C 0.531 175.270 174.600 0.232 0.000 1.000 53 S CA -0.346 57.988 58.200 0.225 0.000 0.948 53 S CB 0.498 63.745 63.200 0.078 0.000 0.870 53 S HN 0.860 nan 8.310 nan 0.000 0.497 54 A N 0.875 123.908 122.820 0.354 0.000 2.574 54 A HA 0.772 5.095 4.320 0.006 0.000 0.297 54 A C -1.452 176.288 177.584 0.259 0.000 1.062 54 A CA -0.738 51.502 52.037 0.338 0.000 0.686 54 A CB 1.023 20.127 19.000 0.174 0.000 1.285 54 A HN 0.367 nan 8.150 nan 0.000 0.403 55 I N 1.450 122.149 120.570 0.214 0.000 2.447 55 I HA 0.415 4.588 4.170 0.006 0.000 0.287 55 I C -0.206 175.915 176.117 0.006 0.000 1.023 55 I CA -0.467 60.855 61.300 0.037 0.000 1.083 55 I CB 2.163 40.133 38.000 -0.050 0.000 1.245 55 I HN 0.712 nan 8.210 nan 0.000 0.434 56 K N 5.824 126.179 120.400 -0.076 0.000 2.182 56 K HA 0.703 5.027 4.320 0.006 0.000 0.262 56 K C -1.493 175.047 176.600 -0.101 0.000 0.957 56 K CA -0.521 55.724 56.287 -0.070 0.000 0.842 56 K CB 1.853 34.308 32.500 -0.075 0.000 1.099 56 K HN 0.395 nan 8.250 nan 0.000 0.438 57 V N 5.124 125.004 119.914 -0.057 0.000 2.378 57 V HA 0.433 4.557 4.120 0.006 0.000 0.288 57 V C -0.376 175.696 176.094 -0.037 0.000 1.016 57 V CA -0.794 61.472 62.300 -0.056 0.000 0.840 57 V CB 1.288 33.088 31.823 -0.039 0.000 0.994 57 V HN 0.764 nan 8.190 nan 0.000 0.431 58 R N 3.185 123.659 120.500 -0.043 0.000 2.387 58 R HA 0.749 5.093 4.340 0.006 0.000 0.314 58 R C 0.300 176.590 176.300 -0.017 0.000 0.958 58 R CA -0.022 56.064 56.100 -0.022 0.000 0.846 58 R CB 1.922 32.209 30.300 -0.021 0.000 1.147 58 R HN 1.084 nan 8.270 nan 0.000 0.447 59 G N 1.984 110.781 108.800 -0.005 0.000 2.497 59 G HA2 -0.177 3.787 3.960 0.006 0.000 0.686 59 G HA3 -0.177 3.787 3.960 0.006 0.000 0.686 59 G C -1.298 173.606 174.900 0.007 0.000 1.288 59 G CA -1.004 44.095 45.100 -0.000 0.000 0.899 59 G HN 0.494 nan 8.290 nan 0.000 0.608 60 K N 0.285 120.693 120.400 0.013 0.000 2.349 60 K HA 0.616 4.939 4.320 0.006 0.000 0.289 60 K C 0.294 176.915 176.600 0.034 0.000 1.064 60 K CA 0.465 56.766 56.287 0.023 0.000 0.947 60 K CB 0.219 32.733 32.500 0.022 0.000 1.007 60 K HN 1.555 nan 8.250 nan 0.000 0.478 61 A N 4.100 126.950 122.820 0.049 0.000 2.606 61 A HA 0.338 4.661 4.320 0.006 0.000 0.293 61 A C -2.208 175.451 177.584 0.125 0.000 1.082 61 A CA -0.753 51.327 52.037 0.071 0.000 0.685 61 A CB 0.851 19.872 19.000 0.035 0.000 1.284 61 A HN 0.706 nan 8.150 nan 0.000 0.408 62 Y N 1.371 121.672 120.300 0.001 0.000 2.331 62 Y HA 0.745 5.297 4.550 0.004 0.000 0.338 62 Y C -0.904 174.999 175.900 0.006 0.000 0.992 62 Y CA -0.878 57.224 58.100 0.005 0.000 1.121 62 Y CB 0.896 39.359 38.460 0.005 0.000 1.184 62 Y HN 0.528 nan 8.280 nan 0.000 0.469 63 I N 6.521 126.799 120.570 -0.487 0.000 2.436 63 I HA 0.345 4.519 4.170 0.006 0.000 0.289 63 I C -0.985 174.839 176.117 -0.489 0.000 1.010 63 I CA -0.767 60.313 61.300 -0.367 0.000 1.098 63 I CB 1.958 39.853 38.000 -0.175 0.000 1.266 63 I HN 0.538 nan 8.210 nan 0.000 0.434 64 Q N 4.702 124.291 119.800 -0.351 0.000 2.316 64 Q HA 0.616 4.959 4.340 0.006 0.000 0.264 64 Q C -0.391 175.505 176.000 -0.173 0.000 0.987 64 Q CA -0.714 54.938 55.803 -0.252 0.000 0.852 64 Q CB 2.685 31.324 28.738 -0.165 0.000 1.287 64 Q HN 0.776 nan 8.270 nan 0.000 0.448 65 T N -2.304 112.148 114.554 -0.171 0.000 2.804 65 T HA 0.356 4.710 4.350 0.006 0.000 0.290 65 T C 0.606 175.161 174.700 -0.242 0.000 1.099 65 T CA -0.883 61.084 62.100 -0.221 0.000 1.011 65 T CB 1.463 70.218 68.868 -0.189 0.000 1.291 65 T HN 0.651 nan 8.240 nan 0.000 0.523 66 R N -0.555 119.730 120.500 -0.358 0.000 2.159 66 R HA -0.122 4.222 4.340 0.006 0.000 0.237 66 R C 1.280 177.479 176.300 -0.169 0.000 1.131 66 R CA 1.557 57.464 56.100 -0.321 0.000 0.982 66 R CB -0.373 29.662 30.300 -0.442 0.000 0.868 66 R HN 0.664 nan 8.270 nan 0.000 0.453 67 H N -1.331 117.701 119.070 -0.063 0.000 2.539 67 H HA 0.327 4.885 4.556 0.003 0.000 0.269 67 H C 0.921 176.225 175.328 -0.041 0.000 0.980 67 H CA 0.753 56.775 56.048 -0.044 0.000 1.152 67 H CB 0.780 30.521 29.762 -0.035 0.000 1.407 67 H HN 0.480 nan 8.280 nan 0.000 0.564 68 G N -0.068 108.749 108.800 0.029 0.000 2.270 68 G HA2 0.041 4.004 3.960 0.006 0.000 0.268 68 G HA3 0.041 4.004 3.960 0.006 0.000 0.268 68 G C -1.120 173.753 174.900 -0.045 0.000 1.312 68 G CA -0.371 44.733 45.100 0.006 0.000 1.050 68 G HN 0.412 nan 8.290 nan 0.000 0.474 69 V N -1.628 118.261 119.914 -0.041 0.000 2.823 69 V HA 0.954 5.078 4.120 0.006 0.000 0.312 69 V C -0.123 175.926 176.094 -0.075 0.000 1.072 69 V CA -0.761 61.470 62.300 -0.116 0.000 0.937 69 V CB 1.660 33.444 31.823 -0.066 0.000 1.013 69 V HN 1.682 nan 8.190 nan 0.000 0.430 70 I N 1.210 121.698 120.570 -0.137 0.000 2.908 70 I HA 0.578 4.752 4.170 0.006 0.000 0.300 70 I C -1.207 174.882 176.117 -0.047 0.000 1.385 70 I CA -0.347 60.921 61.300 -0.052 0.000 1.004 70 I CB 2.651 40.630 38.000 -0.035 0.000 1.309 70 I HN 0.899 nan 8.210 nan 0.000 0.449 71 E N 3.817 124.031 120.200 0.024 0.000 2.199 71 E HA 0.380 4.733 4.350 0.006 0.000 0.265 71 E C -0.887 175.732 176.600 0.033 0.000 0.882 71 E CA -0.693 55.741 56.400 0.056 0.000 0.759 71 E CB 1.931 31.696 29.700 0.109 0.000 1.148 71 E HN 0.597 nan 8.360 nan 0.000 0.412 72 S N 2.649 118.364 115.700 0.025 0.000 2.603 72 S HA 0.309 4.783 4.470 0.006 0.000 0.268 72 S C -0.000 174.615 174.600 0.025 0.000 1.317 72 S CA -0.709 57.502 58.200 0.019 0.000 1.012 72 S CB 1.230 64.435 63.200 0.009 0.000 0.926 72 S HN 0.456 nan 8.310 nan 0.000 0.539 73 E N -0.131 120.081 120.200 0.020 0.000 2.272 73 E HA 0.533 4.886 4.350 0.006 0.000 0.269 73 E C 0.138 176.747 176.600 0.014 0.000 0.877 73 E CA -0.907 55.504 56.400 0.019 0.000 0.755 73 E CB 2.011 31.722 29.700 0.019 0.000 1.192 73 E HN 0.791 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925