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 3f1g_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 0.876 119.572 118.700 -0.007 0.000 2.570 9 N HA -0.001 4.739 4.740 0.000 0.000 0.261 9 N C -0.568 174.939 175.510 -0.006 0.000 1.540 9 N CA -0.693 52.353 53.050 -0.008 0.000 0.959 9 N CB 0.298 38.781 38.487 -0.006 0.000 1.449 9 N HN 0.292 nan 8.380 nan 0.000 0.519 10 L N 1.545 122.764 121.223 -0.006 0.000 2.776 10 L HA 0.007 4.347 4.340 0.000 0.000 0.283 10 L C 0.643 177.513 176.870 -0.001 0.000 1.194 10 L CA 0.821 55.659 54.840 -0.003 0.000 0.947 10 L CB 0.007 42.064 42.059 -0.004 0.000 1.255 10 L HN 0.296 nan 8.230 nan 0.000 0.481 11 S N 4.560 120.262 115.700 0.003 0.000 2.954 11 S HA 0.117 4.587 4.470 0.000 0.000 0.234 11 S C 1.545 176.152 174.600 0.012 0.000 0.978 11 S CA 0.400 58.604 58.200 0.007 0.000 1.045 11 S CB -0.425 62.779 63.200 0.007 0.000 0.807 11 S HN 0.850 nan 8.310 nan 0.000 0.508 12 A N 0.897 123.723 122.820 0.012 0.000 2.252 12 A HA 0.151 4.471 4.320 0.000 0.000 0.207 12 A C 1.601 179.206 177.584 0.035 0.000 1.194 12 A CA 0.233 52.282 52.037 0.020 0.000 0.809 12 A CB -0.306 18.703 19.000 0.015 0.000 0.814 12 A HN 0.424 nan 8.150 nan 0.000 0.482 13 L N -0.006 121.235 121.223 0.030 0.000 2.191 13 L HA -0.146 4.194 4.340 0.000 0.000 0.212 13 L C 2.232 179.151 176.870 0.080 0.000 1.103 13 L CA 2.013 56.886 54.840 0.055 0.000 0.769 13 L CB -1.472 40.605 42.059 0.030 0.000 0.908 13 L HN 0.587 nan 8.230 nan 0.000 0.438 14 K N 0.023 120.452 120.400 0.049 0.000 2.034 14 K HA -0.235 4.085 4.320 0.000 0.000 0.214 14 K C 2.336 178.964 176.600 0.047 0.000 1.051 14 K CA 1.405 57.715 56.287 0.040 0.000 0.931 14 K CB 0.074 32.589 32.500 0.025 0.000 0.715 14 K HN 0.070 nan 8.250 nan 0.000 0.446 15 R N 0.232 120.763 120.500 0.052 0.000 2.094 15 R HA -0.190 4.150 4.340 0.000 0.000 0.239 15 R C 2.393 178.737 176.300 0.073 0.000 1.137 15 R CA 1.800 57.932 56.100 0.053 0.000 0.943 15 R CB -1.414 28.919 30.300 0.055 0.000 0.850 15 R HN 0.576 nan 8.270 nan 0.000 0.433 16 H N 0.787 119.858 119.070 0.002 0.000 2.267 16 H HA -0.075 4.481 4.556 0.000 0.000 0.297 16 H C 2.184 177.513 175.328 0.002 0.000 1.080 16 H CA 2.035 58.084 56.048 0.002 0.000 1.278 16 H CB 0.182 29.945 29.762 0.002 0.000 1.365 16 H HN 0.108 nan 8.280 nan 0.000 0.489 17 R N 0.245 120.784 120.500 0.064 0.000 2.134 17 R HA -0.230 4.110 4.340 0.000 0.000 0.248 17 R C 2.715 178.989 176.300 -0.043 0.000 1.143 17 R CA 2.248 58.349 56.100 0.001 0.000 0.957 17 R CB -0.279 30.040 30.300 0.031 0.000 0.867 17 R HN 0.579 nan 8.270 nan 0.000 0.441 18 Q N -0.104 119.684 119.800 -0.021 0.000 2.020 18 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 18 Q C 2.308 178.277 176.000 -0.053 0.000 0.982 18 Q CA 2.025 57.813 55.803 -0.025 0.000 0.838 18 Q CB -0.207 28.528 28.738 -0.006 0.000 0.899 18 Q HN 0.442 nan 8.270 nan 0.000 0.423 19 S N 0.721 116.379 115.700 -0.072 0.000 2.423 19 S HA -0.183 4.287 4.470 0.000 0.000 0.238 19 S C 1.895 176.423 174.600 -0.120 0.000 1.028 19 S CA 1.111 59.258 58.200 -0.089 0.000 1.000 19 S CB -0.531 62.610 63.200 -0.099 0.000 0.797 19 S HN 0.279 nan 8.310 nan 0.000 0.487 20 L N 0.598 121.723 121.223 -0.163 0.000 2.049 20 L HA 0.028 4.368 4.340 0.000 0.000 0.203 20 L C 2.849 179.675 176.870 -0.073 0.000 1.074 20 L CA 1.316 56.075 54.840 -0.136 0.000 0.749 20 L CB -0.601 41.364 42.059 -0.158 0.000 0.907 20 L HN 0.275 nan 8.230 nan 0.000 0.439 21 K N 0.095 120.460 120.400 -0.058 0.000 2.044 21 K HA -0.244 4.076 4.320 0.000 0.000 0.210 21 K C 2.258 178.841 176.600 -0.029 0.000 1.049 21 K CA 1.523 57.789 56.287 -0.034 0.000 0.927 21 K CB -0.168 32.317 32.500 -0.025 0.000 0.713 21 K HN 0.031 nan 8.250 nan 0.000 0.443 22 R N 1.105 121.586 120.500 -0.030 0.000 2.113 22 R HA -0.139 4.201 4.340 0.000 0.000 0.231 22 R C 2.242 178.529 176.300 -0.022 0.000 1.129 22 R CA 1.888 57.975 56.100 -0.021 0.000 0.915 22 R CB -0.490 29.799 30.300 -0.019 0.000 0.837 22 R HN 0.136 nan 8.270 nan 0.000 0.430 23 R N 0.123 120.605 120.500 -0.031 0.000 2.162 23 R HA -0.231 4.109 4.340 0.000 0.000 0.245 23 R C 2.055 178.343 176.300 -0.021 0.000 1.129 23 R CA 2.252 58.336 56.100 -0.027 0.000 0.940 23 R CB -0.722 29.554 30.300 -0.039 0.000 0.875 23 R HN 0.233 nan 8.270 nan 0.000 0.437 24 L N 0.717 121.926 121.223 -0.024 0.000 2.010 24 L HA -0.296 4.044 4.340 0.000 0.000 0.219 24 L C 2.749 179.611 176.870 -0.014 0.000 1.077 24 L CA 2.253 57.082 54.840 -0.018 0.000 0.773 24 L CB -1.140 40.908 42.059 -0.019 0.000 0.892 24 L HN 0.435 nan 8.230 nan 0.000 0.436 25 R N 0.054 120.546 120.500 -0.013 0.000 2.096 25 R HA -0.169 4.171 4.340 0.000 0.000 0.229 25 R C 2.096 178.391 176.300 -0.009 0.000 1.134 25 R CA 1.975 58.069 56.100 -0.010 0.000 0.917 25 R CB -0.220 30.075 30.300 -0.009 0.000 0.832 25 R HN 0.595 nan 8.270 nan 0.000 0.430 26 N N 0.993 119.689 118.700 -0.007 0.000 2.061 26 N HA -0.271 4.469 4.740 0.000 0.000 0.193 26 N C 1.779 177.286 175.510 -0.006 0.000 1.030 26 N CA 1.283 54.330 53.050 -0.005 0.000 0.856 26 N CB -0.420 38.067 38.487 0.000 0.000 1.023 26 N HN 0.295 nan 8.380 nan 0.000 0.424 27 K N 1.344 121.740 120.400 -0.007 0.000 2.059 27 K HA -0.191 4.129 4.320 0.000 0.000 0.212 27 K C 2.147 178.743 176.600 -0.007 0.000 1.050 27 K CA 1.749 58.032 56.287 -0.007 0.000 0.927 27 K CB -0.111 32.384 32.500 -0.008 0.000 0.714 27 K HN 0.213 nan 8.250 nan 0.000 0.447 28 A N 1.351 124.166 122.820 -0.008 0.000 1.855 28 A HA -0.101 4.219 4.320 0.000 0.000 0.213 28 A C 1.893 179.472 177.584 -0.009 0.000 1.195 28 A CA 1.255 53.288 52.037 -0.008 0.000 0.610 28 A CB -0.336 18.659 19.000 -0.008 0.000 0.837 28 A HN 0.212 nan 8.150 nan 0.000 0.444 29 K N 0.123 120.517 120.400 -0.010 0.000 2.059 29 K HA -0.234 4.086 4.320 0.000 0.000 0.212 29 K C 1.954 178.546 176.600 -0.012 0.000 1.050 29 K CA 2.007 58.286 56.287 -0.013 0.000 0.927 29 K CB -0.351 32.140 32.500 -0.015 0.000 0.714 29 K HN 0.383 nan 8.250 nan 0.000 0.447 30 K N 1.375 121.769 120.400 -0.010 0.000 2.062 30 K HA -0.061 4.259 4.320 0.000 0.000 0.205 30 K C 2.106 178.702 176.600 -0.007 0.000 1.051 30 K CA 1.660 57.942 56.287 -0.008 0.000 0.941 30 K CB -0.416 32.080 32.500 -0.005 0.000 0.719 30 K HN 0.180 nan 8.250 nan 0.000 0.440 31 S N -0.358 115.338 115.700 -0.006 0.000 2.419 31 S HA -0.092 4.378 4.470 0.000 0.000 0.233 31 S C 2.085 176.681 174.600 -0.006 0.000 1.016 31 S CA 1.025 59.222 58.200 -0.005 0.000 0.974 31 S CB -0.372 62.825 63.200 -0.005 0.000 0.786 31 S HN 0.310 nan 8.310 nan 0.000 0.492 32 A N 2.494 125.309 122.820 -0.007 0.000 1.874 32 A HA 0.166 4.486 4.320 0.000 0.000 0.214 32 A C 2.199 179.779 177.584 -0.008 0.000 1.189 32 A CA 1.095 53.128 52.037 -0.007 0.000 0.615 32 A CB -0.657 18.338 19.000 -0.008 0.000 0.830 32 A HN 0.484 nan 8.150 nan 0.000 0.443 33 I N 0.564 121.129 120.570 -0.009 0.000 2.091 33 I HA -0.366 3.804 4.170 0.000 0.000 0.240 33 I C 2.264 178.377 176.117 -0.007 0.000 1.046 33 I CA 2.245 63.539 61.300 -0.009 0.000 1.306 33 I CB -1.552 36.442 38.000 -0.011 0.000 1.018 33 I HN 0.385 nan 8.210 nan 0.000 0.404 34 K N 0.577 120.974 120.400 -0.006 0.000 2.000 34 K HA -0.227 4.093 4.320 0.000 0.000 0.218 34 K C 2.073 178.671 176.600 -0.004 0.000 1.053 34 K CA 2.774 59.058 56.287 -0.004 0.000 0.946 34 K CB -0.760 31.738 32.500 -0.004 0.000 0.723 34 K HN 0.575 nan 8.250 nan 0.000 0.446 35 T N 1.482 116.034 114.554 -0.004 0.000 2.607 35 T HA -0.185 4.165 4.350 0.000 0.000 0.267 35 T C 1.904 176.602 174.700 -0.004 0.000 1.049 35 T CA 1.118 63.216 62.100 -0.004 0.000 1.162 35 T CB -0.498 68.367 68.868 -0.004 0.000 0.863 35 T HN -0.010 nan 8.240 nan 0.000 0.424 36 L N 1.210 122.430 121.223 -0.005 0.000 2.042 36 L HA -0.080 4.260 4.340 0.000 0.000 0.210 36 L C 2.989 179.856 176.870 -0.005 0.000 1.076 36 L CA 1.651 56.487 54.840 -0.005 0.000 0.749 36 L CB -1.587 40.469 42.059 -0.006 0.000 0.893 36 L HN 0.372 nan 8.230 nan 0.000 0.432 37 S N -0.052 115.645 115.700 -0.005 0.000 2.368 37 S HA -0.260 4.210 4.470 0.000 0.000 0.226 37 S C 1.897 176.495 174.600 -0.003 0.000 1.044 37 S CA 1.715 59.913 58.200 -0.004 0.000 1.062 37 S CB -0.086 63.112 63.200 -0.004 0.000 0.931 37 S HN 0.413 nan 8.310 nan 0.000 0.440 38 K N 0.914 121.312 120.400 -0.003 0.000 2.032 38 K HA -0.105 4.215 4.320 0.000 0.000 0.209 38 K C 2.251 178.849 176.600 -0.002 0.000 1.048 38 K CA 1.212 57.497 56.287 -0.003 0.000 0.927 38 K CB -0.179 32.320 32.500 -0.002 0.000 0.712 38 K HN 0.197 nan 8.250 nan 0.000 0.441 39 K N 0.457 120.855 120.400 -0.003 0.000 2.113 39 K HA -0.197 4.123 4.320 0.000 0.000 0.208 39 K C 2.007 178.605 176.600 -0.003 0.000 1.047 39 K CA 1.389 57.674 56.287 -0.003 0.000 0.928 39 K CB -0.047 32.451 32.500 -0.003 0.000 0.716 39 K HN 0.207 nan 8.250 nan 0.000 0.446 40 A N 0.366 123.184 122.820 -0.003 0.000 1.835 40 A HA -0.084 4.236 4.320 0.000 0.000 0.213 40 A C 2.162 179.745 177.584 -0.002 0.000 1.210 40 A CA 1.374 53.409 52.037 -0.003 0.000 0.605 40 A CB -0.888 18.110 19.000 -0.003 0.000 0.860 40 A HN 0.181 nan 8.150 nan 0.000 0.447 41 V N -1.141 118.771 119.914 -0.002 0.000 2.439 41 V HA -0.335 3.785 4.120 0.000 0.000 0.253 41 V C 2.433 178.526 176.094 -0.002 0.000 1.074 41 V CA 2.697 64.995 62.300 -0.002 0.000 1.076 41 V CB -1.362 30.460 31.823 -0.002 0.000 0.664 41 V HN 0.579 nan 8.190 nan 0.000 0.461 42 Q N 1.040 120.839 119.800 -0.002 0.000 1.993 42 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 42 Q C 2.082 178.081 176.000 -0.001 0.000 0.984 42 Q CA 2.273 58.075 55.803 -0.002 0.000 0.837 42 Q CB -0.772 27.965 28.738 -0.002 0.000 0.902 42 Q HN 0.658 nan 8.270 nan 0.000 0.423 43 L N 0.123 121.345 121.223 -0.002 0.000 2.013 43 L HA -0.229 4.111 4.340 0.000 0.000 0.212 43 L C 2.409 179.278 176.870 -0.002 0.000 1.073 43 L CA 1.345 56.184 54.840 -0.002 0.000 0.753 43 L CB -1.004 41.053 42.059 -0.002 0.000 0.890 43 L HN 0.389 nan 8.230 nan 0.000 0.432 44 A N -1.029 121.790 122.820 -0.002 0.000 2.024 44 A HA -0.263 4.057 4.320 0.000 0.000 0.220 44 A C 2.288 179.871 177.584 -0.001 0.000 1.164 44 A CA 1.746 53.783 52.037 -0.001 0.000 0.643 44 A CB -0.441 18.558 19.000 -0.002 0.000 0.806 44 A HN 0.467 nan 8.150 nan 0.000 0.451 45 Q N -0.365 119.435 119.800 -0.001 0.000 2.123 45 Q HA -0.075 4.265 4.340 0.000 0.000 0.196 45 Q C 1.668 177.668 176.000 -0.001 0.000 0.958 45 Q CA 1.236 57.039 55.803 -0.001 0.000 0.841 45 Q CB -0.199 28.538 28.738 -0.001 0.000 0.915 45 Q HN 0.798 nan 8.270 nan 0.000 0.455 46 E N -0.777 119.423 120.200 -0.001 0.000 2.533 46 E HA -0.096 4.254 4.350 0.000 0.000 0.203 46 E C 0.613 177.213 176.600 -0.001 0.000 1.101 46 E CA 0.540 56.939 56.400 -0.001 0.000 0.894 46 E CB -0.176 29.523 29.700 -0.001 0.000 0.843 46 E HN 0.594 nan 8.360 nan 0.000 0.552 47 G N 1.116 109.915 108.800 -0.001 0.000 2.383 47 G HA2 -0.326 3.634 3.960 0.000 0.000 0.229 47 G HA3 -0.326 3.634 3.960 0.000 0.000 0.229 47 G C 0.303 175.203 174.900 -0.001 0.000 1.089 47 G CA 0.259 45.358 45.100 -0.001 0.000 0.640 47 G HN 0.308 nan 8.290 nan 0.000 0.510 48 K N 0.771 121.170 120.400 -0.001 0.000 2.494 48 K HA 0.400 4.720 4.320 0.000 0.000 0.273 48 K C 1.065 177.664 176.600 -0.001 0.000 0.970 48 K CA 0.755 57.041 56.287 -0.001 0.000 0.963 48 K CB 0.728 33.227 32.500 -0.001 0.000 0.913 48 K HN 0.914 nan 8.250 nan 0.000 0.502 49 A N 1.578 124.398 122.820 -0.001 0.000 2.414 49 A HA -0.041 4.279 4.320 0.000 0.000 0.165 49 A C 1.470 179.053 177.584 -0.002 0.000 1.718 49 A CA -0.027 52.009 52.037 -0.001 0.000 1.268 49 A CB -0.095 18.904 19.000 -0.001 0.000 1.547 49 A HN 0.851 nan 8.150 nan 0.000 0.462 50 E N 1.807 122.006 120.200 -0.002 0.000 1.996 50 E HA -0.257 4.093 4.350 0.000 0.000 0.197 50 E C 1.556 178.155 176.600 -0.002 0.000 1.002 50 E CA 1.436 57.835 56.400 -0.002 0.000 0.840 50 E CB -0.757 28.943 29.700 -0.002 0.000 0.786 50 E HN 0.696 nan 8.360 nan 0.000 0.469 51 E N 1.110 121.309 120.200 -0.002 0.000 2.358 51 E HA 0.013 4.363 4.350 0.000 0.000 0.195 51 E C 2.087 178.686 176.600 -0.002 0.000 1.010 51 E CA 0.594 56.993 56.400 -0.002 0.000 0.856 51 E CB -0.060 29.639 29.700 -0.002 0.000 0.795 51 E HN 0.352 nan 8.360 nan 0.000 0.504 52 A N 2.118 124.937 122.820 -0.002 0.000 1.892 52 A HA -0.164 4.156 4.320 0.000 0.000 0.218 52 A C 2.255 179.837 177.584 -0.002 0.000 1.188 52 A CA 1.354 53.390 52.037 -0.002 0.000 0.631 52 A CB -0.760 18.239 19.000 -0.002 0.000 0.822 52 A HN 0.313 nan 8.150 nan 0.000 0.447 53 L N -0.824 120.397 121.223 -0.002 0.000 2.056 53 L HA -0.152 4.188 4.340 0.000 0.000 0.207 53 L C 2.653 179.522 176.870 -0.003 0.000 1.078 53 L CA 1.492 56.330 54.840 -0.003 0.000 0.749 53 L CB -0.358 41.700 42.059 -0.002 0.000 0.901 53 L HN 0.385 nan 8.230 nan 0.000 0.433 54 K N 0.438 120.836 120.400 -0.003 0.000 2.218 54 K HA -0.219 4.101 4.320 0.000 0.000 0.205 54 K C 1.927 178.525 176.600 -0.004 0.000 1.046 54 K CA 1.522 57.807 56.287 -0.003 0.000 0.933 54 K CB -0.038 32.460 32.500 -0.003 0.000 0.728 54 K HN 0.186 nan 8.250 nan 0.000 0.454 55 I N 0.815 121.382 120.570 -0.004 0.000 2.339 55 I HA -0.164 4.006 4.170 0.000 0.000 0.245 55 I C 2.457 178.571 176.117 -0.005 0.000 1.096 55 I CA 0.777 62.074 61.300 -0.004 0.000 1.408 55 I CB -0.421 37.577 38.000 -0.004 0.000 1.092 55 I HN 0.158 nan 8.210 nan 0.000 0.423 56 M N 0.088 119.686 119.600 -0.004 0.000 2.108 56 M HA -0.324 4.156 4.480 0.000 0.000 0.257 56 M C 2.505 178.802 176.300 -0.005 0.000 1.071 56 M CA 1.965 57.263 55.300 -0.004 0.000 1.093 56 M CB -0.252 32.346 32.600 -0.004 0.000 1.345 56 M HN 0.123 nan 8.290 nan 0.000 0.403 57 R N -0.034 120.463 120.500 -0.005 0.000 2.070 57 R HA -0.185 4.155 4.340 0.000 0.000 0.232 57 R C 2.174 178.470 176.300 -0.007 0.000 1.138 57 R CA 1.914 58.011 56.100 -0.006 0.000 0.936 57 R CB -0.532 29.765 30.300 -0.005 0.000 0.839 57 R HN 0.162 nan 8.270 nan 0.000 0.429 58 K N 0.952 121.348 120.400 -0.006 0.000 2.032 58 K HA -0.224 4.096 4.320 0.000 0.000 0.218 58 K C 1.867 178.462 176.600 -0.009 0.000 1.054 58 K CA 2.262 58.544 56.287 -0.007 0.000 0.941 58 K CB -0.770 31.726 32.500 -0.006 0.000 0.720 58 K HN 0.213 nan 8.250 nan 0.000 0.449 59 A N 1.025 123.840 122.820 -0.008 0.000 1.865 59 A HA -0.236 4.084 4.320 0.000 0.000 0.217 59 A C 2.215 179.792 177.584 -0.011 0.000 1.191 59 A CA 2.081 54.112 52.037 -0.009 0.000 0.623 59 A CB -0.909 18.086 19.000 -0.008 0.000 0.826 59 A HN 0.628 nan 8.150 nan 0.000 0.444 60 E N 0.278 120.472 120.200 -0.010 0.000 2.187 60 E HA -0.229 4.121 4.350 0.000 0.000 0.199 60 E C 2.195 178.787 176.600 -0.013 0.000 1.004 60 E CA 1.592 57.985 56.400 -0.010 0.000 0.813 60 E CB -0.207 29.488 29.700 -0.008 0.000 0.736 60 E HN 0.586 nan 8.360 nan 0.000 0.468 61 S N 0.348 116.040 115.700 -0.013 0.000 2.338 61 S HA -0.131 4.339 4.470 0.000 0.000 0.218 61 S C 2.249 176.836 174.600 -0.020 0.000 1.032 61 S CA 1.067 59.258 58.200 -0.015 0.000 0.999 61 S CB -0.457 62.735 63.200 -0.013 0.000 0.905 61 S HN 0.425 nan 8.310 nan 0.000 0.439 62 L N 0.813 122.025 121.223 -0.019 0.000 2.129 62 L HA -0.093 4.247 4.340 0.000 0.000 0.212 62 L C 2.298 179.151 176.870 -0.028 0.000 1.087 62 L CA 1.228 56.056 54.840 -0.022 0.000 0.757 62 L CB -0.366 41.683 42.059 -0.017 0.000 0.896 62 L HN 0.469 nan 8.230 nan 0.000 0.434 63 I N -0.483 120.071 120.570 -0.026 0.000 2.113 63 I HA -0.346 3.824 4.170 0.000 0.000 0.238 63 I C 2.049 178.138 176.117 -0.046 0.000 1.070 63 I CA 1.552 62.833 61.300 -0.031 0.000 1.332 63 I CB -0.487 37.499 38.000 -0.023 0.000 1.044 63 I HN 0.277 nan 8.210 nan 0.000 0.402 64 D N 0.973 121.347 120.400 -0.042 0.000 2.218 64 D HA -0.156 4.484 4.640 0.000 0.000 0.204 64 D C 2.136 178.395 176.300 -0.069 0.000 0.976 64 D CA 1.141 55.109 54.000 -0.053 0.000 0.853 64 D CB -0.083 40.696 40.800 -0.036 0.000 0.939 64 D HN 0.414 nan 8.370 nan 0.000 0.481 65 K N 0.591 120.958 120.400 -0.054 0.000 2.103 65 K HA 0.024 4.344 4.320 0.000 0.000 0.204 65 K C 2.124 178.681 176.600 -0.071 0.000 1.052 65 K CA 0.918 57.173 56.287 -0.054 0.000 0.945 65 K CB 0.041 32.519 32.500 -0.036 0.000 0.722 65 K HN -0.013 nan 8.250 nan 0.000 0.443 66 A N 1.656 124.433 122.820 -0.072 0.000 2.014 66 A HA -0.001 4.319 4.320 0.000 0.000 0.218 66 A C 2.358 179.849 177.584 -0.155 0.000 1.163 66 A CA 1.450 53.438 52.037 -0.082 0.000 0.652 66 A CB -0.474 18.492 19.000 -0.055 0.000 0.808 66 A HN 0.302 nan 8.150 nan 0.000 0.449 67 A N 0.407 123.111 122.820 -0.193 0.000 1.933 67 A HA -0.152 4.168 4.320 0.000 0.000 0.218 67 A C 2.070 179.263 177.584 -0.651 0.000 1.175 67 A CA 1.673 53.492 52.037 -0.363 0.000 0.628 67 A CB -0.411 18.460 19.000 -0.215 0.000 0.814 67 A HN 0.546 nan 8.150 nan 0.000 0.444 68 K N -0.147 120.060 120.400 -0.322 0.000 2.020 68 K HA -0.101 4.219 4.320 0.000 0.000 0.212 68 K C 1.397 177.888 176.600 -0.181 0.000 1.050 68 K CA 0.902 57.063 56.287 -0.210 0.000 0.929 68 K CB -0.716 31.735 32.500 -0.082 0.000 0.714 68 K HN 0.456 nan 8.250 nan 0.000 0.443 69 G N 0.137 108.851 108.800 -0.144 0.000 2.651 69 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 69 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 69 G C 0.352 175.313 174.900 0.102 0.000 1.216 69 G CA -0.398 44.695 45.100 -0.012 0.000 0.913 69 G HN 0.123 nan 8.290 nan 0.000 0.535 70 S N -0.885 114.898 115.700 0.140 0.000 2.653 70 S HA 0.014 4.484 4.470 0.000 0.000 0.233 70 S C 1.578 176.263 174.600 0.141 0.000 0.970 70 S CA 0.924 59.232 58.200 0.179 0.000 0.947 70 S CB -0.533 62.716 63.200 0.082 0.000 0.771 70 S HN 0.656 nan 8.310 nan 0.000 0.538 71 T N 2.069 116.675 114.554 0.088 0.000 4.022 71 T HA 0.191 4.542 4.350 0.000 0.000 0.347 71 T C 0.516 175.252 174.700 0.061 0.000 1.227 71 T CA -0.642 61.486 62.100 0.046 0.000 0.898 71 T CB -0.240 68.630 68.868 0.003 0.000 2.033 71 T HN 0.257 nan 8.240 nan 0.000 0.525 72 L N 2.203 123.437 121.223 0.019 0.000 2.615 72 L HA 0.011 4.351 4.340 0.000 0.000 0.284 72 L C -0.154 176.725 176.870 0.015 0.000 1.237 72 L CA 0.970 55.823 54.840 0.021 0.000 0.905 72 L CB -0.325 41.729 42.059 -0.008 0.000 1.149 72 L HN 0.658 nan 8.230 nan 0.000 0.499 73 H N 4.679 123.748 119.070 -0.002 0.000 3.393 73 H HA 0.448 5.004 4.556 0.000 0.000 0.302 73 H C -0.183 175.145 175.328 -0.001 0.000 1.650 73 H CA -0.250 55.798 56.048 -0.001 0.000 1.208 73 H CB 1.464 31.225 29.762 -0.001 0.000 1.770 73 H HN 0.588 nan 8.280 nan 0.000 0.662 74 K N -0.560 120.057 120.400 0.362 0.000 1.850 74 K HA -0.216 4.104 4.320 0.000 0.000 0.415 74 K C 1.007 177.666 176.600 0.098 0.000 1.767 74 K CA 1.290 57.674 56.287 0.162 0.000 0.759 74 K CB -1.354 31.194 32.500 0.080 0.000 1.141 74 K HN 0.891 nan 8.250 nan 0.000 0.757 75 N N 1.155 119.890 118.700 0.057 0.000 2.457 75 N HA -0.001 4.739 4.740 0.000 0.000 0.180 75 N C 1.613 177.139 175.510 0.027 0.000 1.050 75 N CA 1.033 54.103 53.050 0.035 0.000 0.906 75 N CB -0.114 38.388 38.487 0.024 0.000 0.968 75 N HN 0.539 nan 8.380 nan 0.000 0.445 76 A N 1.709 124.549 122.820 0.033 0.000 1.978 76 A HA -0.016 4.304 4.320 0.000 0.000 0.220 76 A C 2.551 180.144 177.584 0.015 0.000 1.170 76 A CA 1.659 53.711 52.037 0.024 0.000 0.636 76 A CB -0.757 18.261 19.000 0.030 0.000 0.810 76 A HN 0.416 nan 8.150 nan 0.000 0.448 77 A N -0.086 122.743 122.820 0.014 0.000 1.883 77 A HA 0.070 4.390 4.320 0.000 0.000 0.217 77 A C 2.527 180.110 177.584 -0.003 0.000 1.186 77 A CA 2.387 54.422 52.037 -0.004 0.000 0.624 77 A CB -1.064 17.924 19.000 -0.020 0.000 0.822 77 A HN 1.113 nan 8.150 nan 0.000 0.444 78 A N -0.590 122.232 122.820 0.004 0.000 1.873 78 A HA -0.138 4.182 4.320 0.000 0.000 0.215 78 A C 2.248 179.834 177.584 0.003 0.000 1.186 78 A CA 1.669 53.708 52.037 0.003 0.000 0.616 78 A CB -0.551 18.453 19.000 0.007 0.000 0.823 78 A HN 0.560 nan 8.150 nan 0.000 0.442 79 R N -0.520 119.983 120.500 0.005 0.000 2.096 79 R HA -0.203 4.137 4.340 0.000 0.000 0.240 79 R C 2.325 178.627 176.300 0.002 0.000 1.139 79 R CA 1.726 57.828 56.100 0.005 0.000 0.952 79 R CB -0.253 30.051 30.300 0.007 0.000 0.854 79 R HN 0.403 nan 8.270 nan 0.000 0.436 80 R N 0.834 121.334 120.500 0.001 0.000 2.083 80 R HA -0.129 4.211 4.340 0.000 0.000 0.237 80 R C 2.243 178.541 176.300 -0.003 0.000 1.137 80 R CA 1.691 57.791 56.100 -0.001 0.000 0.951 80 R CB -0.465 29.833 30.300 -0.004 0.000 0.851 80 R HN 0.356 nan 8.270 nan 0.000 0.434 81 K N 0.738 121.136 120.400 -0.004 0.000 2.002 81 K HA -0.121 4.199 4.320 0.000 0.000 0.209 81 K C 2.374 178.973 176.600 -0.003 0.000 1.048 81 K CA 1.843 58.127 56.287 -0.004 0.000 0.930 81 K CB -0.297 32.200 32.500 -0.005 0.000 0.714 81 K HN 0.195 nan 8.250 nan 0.000 0.438 82 S N 1.366 117.065 115.700 -0.001 0.000 2.351 82 S HA -0.216 4.254 4.470 0.000 0.000 0.220 82 S C 2.076 176.676 174.600 -0.001 0.000 1.035 82 S CA 1.213 59.413 58.200 -0.000 0.000 1.031 82 S CB -0.307 62.893 63.200 0.001 0.000 0.928 82 S HN 0.213 nan 8.310 nan 0.000 0.433 83 R N 0.402 120.902 120.500 -0.000 0.000 2.112 83 R HA -0.083 4.257 4.340 0.000 0.000 0.242 83 R C 2.458 178.757 176.300 -0.001 0.000 1.137 83 R CA 1.701 57.801 56.100 -0.000 0.000 0.944 83 R CB -0.876 29.424 30.300 -0.000 0.000 0.857 83 R HN 0.395 nan 8.270 nan 0.000 0.435 84 L N 1.435 122.657 121.223 -0.002 0.000 1.944 84 L HA -0.263 4.077 4.340 0.000 0.000 0.218 84 L C 2.472 179.341 176.870 -0.002 0.000 1.075 84 L CA 2.323 57.161 54.840 -0.002 0.000 0.767 84 L CB -0.853 41.204 42.059 -0.004 0.000 0.890 84 L HN 0.333 nan 8.230 nan 0.000 0.434 85 M N -1.168 118.431 119.600 -0.002 0.000 2.099 85 M HA -0.179 4.301 4.480 0.000 0.000 0.262 85 M C 2.314 178.613 176.300 -0.002 0.000 1.067 85 M CA 1.867 57.165 55.300 -0.002 0.000 1.124 85 M CB -1.019 31.580 32.600 -0.002 0.000 1.353 85 M HN 0.144 nan 8.290 nan 0.000 0.410 86 R N 1.114 121.613 120.500 -0.001 0.000 2.103 86 R HA -0.214 4.126 4.340 0.000 0.000 0.242 86 R C 2.031 178.331 176.300 -0.001 0.000 1.142 86 R CA 2.213 58.312 56.100 -0.001 0.000 0.960 86 R CB -0.254 30.046 30.300 -0.000 0.000 0.858 86 R HN 0.290 nan 8.270 nan 0.000 0.439 87 K N 0.233 120.632 120.400 -0.001 0.000 2.031 87 K HA -0.012 4.309 4.320 0.000 0.000 0.205 87 K C 1.999 178.599 176.600 -0.001 0.000 1.049 87 K CA 1.283 57.570 56.287 -0.001 0.000 0.939 87 K CB -0.381 32.119 32.500 -0.001 0.000 0.717 87 K HN 0.057 nan 8.250 nan 0.000 0.438 88 V N 1.043 120.956 119.914 -0.001 0.000 2.282 88 V HA -0.315 3.805 4.120 0.000 0.000 0.249 88 V C 2.489 178.582 176.094 -0.001 0.000 1.057 88 V CA 2.274 64.573 62.300 -0.001 0.000 1.032 88 V CB -0.452 31.370 31.823 -0.002 0.000 0.645 88 V HN 0.377 nan 8.190 nan 0.000 0.447 89 R N -0.588 119.911 120.500 -0.001 0.000 2.117 89 R HA -0.244 4.096 4.340 0.000 0.000 0.243 89 R C 2.320 178.620 176.300 -0.001 0.000 1.143 89 R CA 2.059 58.159 56.100 -0.001 0.000 0.968 89 R CB -0.154 30.145 30.300 -0.001 0.000 0.863 89 R HN 0.626 nan 8.270 nan 0.000 0.444 90 Q N -0.417 119.383 119.800 -0.001 0.000 2.331 90 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 90 Q C 1.916 177.916 176.000 -0.001 0.000 0.944 90 Q CA 0.627 56.430 55.803 -0.001 0.000 0.892 90 Q CB 0.278 29.016 28.738 -0.000 0.000 0.983 90 Q HN 0.374 nan 8.270 nan 0.000 0.482 91 L N -0.185 121.038 121.223 -0.001 0.000 2.341 91 L HA -0.038 4.302 4.340 0.000 0.000 0.214 91 L C 1.749 178.618 176.870 -0.001 0.000 1.115 91 L CA 0.589 55.428 54.840 -0.001 0.000 0.820 91 L CB 0.079 42.138 42.059 -0.001 0.000 0.944 91 L HN 0.259 nan 8.230 nan 0.000 0.452 92 L N -0.703 120.519 121.223 -0.001 0.000 2.354 92 L HA -0.054 4.286 4.340 0.000 0.000 0.212 92 L C 2.458 179.328 176.870 -0.001 0.000 1.091 92 L CA 0.342 55.182 54.840 -0.001 0.000 0.828 92 L CB -0.294 41.765 42.059 -0.001 0.000 0.973 92 L HN 0.276 nan 8.230 nan 0.000 0.461 93 E N 1.945 122.145 120.200 -0.001 0.000 2.187 93 E HA -0.252 4.098 4.350 0.000 0.000 0.199 93 E C 1.310 177.910 176.600 -0.000 0.000 1.004 93 E CA 1.232 57.632 56.400 -0.001 0.000 0.813 93 E CB 0.046 29.746 29.700 -0.000 0.000 0.736 93 E HN 0.409 nan 8.360 nan 0.000 0.468 94 A N 0.880 123.700 122.820 -0.001 0.000 2.958 94 A HA 0.475 4.795 4.320 0.000 0.000 0.247 94 A C 0.181 177.764 177.584 -0.001 0.000 1.679 94 A CA 0.614 52.651 52.037 -0.000 0.000 1.345 94 A CB -1.147 17.853 19.000 -0.000 0.000 1.013 94 A HN 0.686 nan 8.150 nan 0.000 0.641 95 A N -1.778 121.042 122.820 -0.001 0.000 2.435 95 A HA 0.405 4.725 4.320 0.000 0.000 0.686 95 A C 1.145 178.728 177.584 -0.001 0.000 0.138 95 A CA 0.619 52.656 52.037 -0.001 0.000 0.026 95 A CB -1.134 17.866 19.000 -0.001 0.000 3.973 95 A HN 2.444 nan 8.150 nan 0.000 0.548 96 G N 0.598 109.397 108.800 -0.001 0.000 3.685 96 G HA2 0.613 4.573 3.960 0.000 0.000 0.215 96 G HA3 0.613 4.573 3.960 0.000 0.000 0.215 96 G C 0.640 175.539 174.900 -0.001 0.000 0.987 96 G CA 1.589 46.688 45.100 -0.001 0.000 0.884 96 G HN 3.186 nan 8.290 nan 0.000 0.406 97 A N 0.405 123.224 122.820 -0.001 0.000 1.478 97 A HA 0.202 4.522 4.320 0.000 0.000 0.209 97 A C -1.794 175.789 177.584 -0.001 0.000 1.187 97 A CA 0.650 52.687 52.037 -0.001 0.000 0.583 97 A CB -1.215 17.784 19.000 -0.001 0.000 1.272 97 A HN 0.637 nan 8.150 nan 0.000 0.177 98 P HA 0.114 nan 4.420 nan 0.000 0.237 98 P C 1.104 178.403 177.300 -0.001 0.000 1.149 98 P CA 0.389 63.488 63.100 -0.001 0.000 1.254 98 P CB -0.077 31.623 31.700 -0.001 0.000 1.382 99 L N 2.513 123.735 121.223 -0.001 0.000 1.842 99 L HA -0.117 4.223 4.340 0.000 0.000 0.229 99 L C 1.285 178.155 176.870 -0.001 0.000 1.096 99 L CA 0.504 55.343 54.840 -0.001 0.000 0.859 99 L CB -0.956 41.103 42.059 -0.001 0.000 0.897 99 L HN 0.104 nan 8.230 nan 0.000 0.445 100 I N 0.666 121.235 120.570 -0.002 0.000 3.245 100 I HA -0.114 4.056 4.170 0.000 0.000 0.290 100 I C 1.481 177.597 176.117 -0.002 0.000 1.269 100 I CA 0.652 61.951 61.300 -0.002 0.000 1.383 100 I CB -0.142 37.857 38.000 -0.002 0.000 1.337 100 I HN 0.315 nan 8.210 nan 0.000 0.599 101 G N 4.444 113.243 108.800 -0.002 0.000 3.211 101 G HA2 0.225 4.185 3.960 0.000 0.000 0.235 101 G HA3 0.225 4.185 3.960 0.000 0.000 0.235 101 G C 0.745 175.644 174.900 -0.002 0.000 1.032 101 G CA 0.112 45.211 45.100 -0.002 0.000 1.819 101 G HN 0.991 nan 8.290 nan 0.000 0.590 102 G N -0.557 108.242 108.800 -0.002 0.000 2.630 102 G HA2 0.350 4.310 3.960 0.000 0.000 0.236 102 G HA3 0.350 4.310 3.960 0.000 0.000 0.236 102 G C 1.347 176.245 174.900 -0.002 0.000 1.248 102 G CA 0.037 45.136 45.100 -0.002 0.000 0.844 102 G HN 0.413 nan 8.290 nan 0.000 0.588 103 G N 0.129 108.927 108.800 -0.003 0.000 2.532 103 G HA2 -0.159 3.801 3.960 0.000 0.000 0.222 103 G HA3 -0.159 3.801 3.960 0.000 0.000 0.222 103 G C 0.931 175.830 174.900 -0.002 0.000 1.102 103 G CA 0.212 45.310 45.100 -0.003 0.000 0.742 103 G HN 0.552 nan 8.290 nan 0.000 0.577 104 L N 2.230 123.452 121.223 -0.002 0.000 2.477 104 L HA 0.209 4.549 4.340 0.000 0.000 0.272 104 L C 0.788 177.657 176.870 -0.001 0.000 1.157 104 L CA -0.410 54.429 54.840 -0.002 0.000 0.889 104 L CB 0.549 42.607 42.059 -0.001 0.000 1.158 104 L HN 0.152 nan 8.230 nan 0.000 0.473 105 S N 2.670 118.369 115.700 -0.001 0.000 2.499 105 S HA 0.572 5.042 4.470 0.000 0.000 0.275 105 S C 0.353 174.952 174.600 -0.001 0.000 1.257 105 S CA -0.757 57.443 58.200 -0.001 0.000 1.050 105 S CB 1.514 64.713 63.200 -0.001 0.000 0.937 105 S HN 0.705 nan 8.310 nan 0.000 0.490 106 A N 0.000 122.820 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486