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 1ic2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAIKKKMQM LKLDKENALD RAEQAEADKK AAEERSKQLE DELVALQKKL DATA SEQUENCE KGTEDELDKY SESLKDAQEK LELADKKAT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 2.535 122.935 120.400 -0.000 0.000 2.506 2 D HA 0.114 4.756 4.640 0.002 0.000 0.234 2 D C 0.777 177.077 176.300 -0.000 0.000 1.143 2 D CA 1.112 55.112 54.000 -0.000 0.000 0.871 2 D CB 1.515 42.315 40.800 -0.000 0.000 1.190 2 D HN 0.729 nan 8.370 nan 0.000 0.459 3 A N 4.545 127.364 122.820 -0.000 0.000 1.933 3 A HA -0.168 4.153 4.320 0.002 0.000 0.218 3 A C 2.396 179.980 177.584 -0.000 0.000 1.175 3 A CA 1.146 53.183 52.037 -0.000 0.000 0.628 3 A CB -0.418 18.582 19.000 -0.000 0.000 0.814 3 A HN 0.764 nan 8.150 nan 0.000 0.444 4 I N -0.765 119.805 120.570 -0.000 0.000 2.252 4 I HA -0.229 3.942 4.170 0.002 0.000 0.245 4 I C 2.505 178.622 176.117 -0.000 0.000 1.102 4 I CA 1.750 63.050 61.300 -0.000 0.000 1.385 4 I CB -0.259 37.741 38.000 -0.000 0.000 1.064 4 I HN 0.341 nan 8.210 nan 0.000 0.414 5 K N 1.371 121.771 120.400 -0.000 0.000 2.097 5 K HA -0.238 4.083 4.320 0.002 0.000 0.205 5 K C 2.204 178.804 176.600 -0.000 0.000 1.050 5 K CA 1.397 57.684 56.287 -0.000 0.000 0.938 5 K CB 0.074 32.574 32.500 -0.000 0.000 0.718 5 K HN -0.053 nan 8.250 nan 0.000 0.442 6 K N 1.584 121.984 120.400 -0.000 0.000 2.057 6 K HA -0.167 4.154 4.320 0.002 0.000 0.206 6 K C 1.913 178.513 176.600 -0.000 0.000 1.050 6 K CA 1.691 57.978 56.287 -0.000 0.000 0.935 6 K CB -0.171 32.328 32.500 -0.000 0.000 0.715 6 K HN -0.050 nan 8.250 nan 0.000 0.439 7 K N 0.388 120.788 120.400 -0.000 0.000 2.063 7 K HA -0.041 4.280 4.320 0.002 0.000 0.208 7 K C 1.918 178.518 176.600 -0.000 0.000 1.048 7 K CA 1.897 58.184 56.287 -0.000 0.000 0.928 7 K CB -0.189 32.311 32.500 -0.000 0.000 0.713 7 K HN 0.236 nan 8.250 nan 0.000 0.442 8 M N 0.154 119.754 119.600 -0.000 0.000 2.159 8 M HA -0.179 4.302 4.480 0.002 0.000 0.263 8 M C 2.483 178.783 176.300 -0.000 0.000 1.063 8 M CA 1.812 57.112 55.300 -0.000 0.000 1.110 8 M CB -0.342 32.258 32.600 -0.000 0.000 1.374 8 M HN 0.341 nan 8.290 nan 0.000 0.411 9 Q N 0.403 120.203 119.800 -0.000 0.000 2.084 9 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 9 Q C 2.061 178.061 176.000 -0.000 0.000 0.978 9 Q CA 1.367 57.170 55.803 -0.000 0.000 0.844 9 Q CB 0.126 28.864 28.738 -0.000 0.000 0.898 9 Q HN 0.408 nan 8.270 nan 0.000 0.426 10 M N 0.156 119.756 119.600 -0.000 0.000 2.175 10 M HA -0.122 4.360 4.480 0.002 0.000 0.264 10 M C 2.199 178.499 176.300 -0.000 0.000 1.063 10 M CA 1.165 56.465 55.300 -0.000 0.000 1.119 10 M CB -0.851 31.749 32.600 -0.000 0.000 1.377 10 M HN 0.296 nan 8.290 nan 0.000 0.415 11 L N -0.313 120.910 121.223 -0.000 0.000 2.083 11 L HA -0.231 4.110 4.340 0.002 0.000 0.209 11 L C 2.479 179.348 176.870 -0.000 0.000 1.083 11 L CA 1.223 56.063 54.840 -0.000 0.000 0.752 11 L CB -0.548 41.511 42.059 -0.000 0.000 0.899 11 L HN 0.309 nan 8.230 nan 0.000 0.433 12 K N -0.248 120.152 120.400 -0.000 0.000 2.057 12 K HA -0.192 4.130 4.320 0.002 0.000 0.206 12 K C 2.011 178.611 176.600 -0.000 0.000 1.050 12 K CA 1.123 57.410 56.287 -0.000 0.000 0.935 12 K CB -0.233 32.267 32.500 -0.000 0.000 0.715 12 K HN 0.076 nan 8.250 nan 0.000 0.439 13 L N 1.715 122.938 121.223 -0.000 0.000 2.083 13 L HA -0.171 4.170 4.340 0.002 0.000 0.209 13 L C 1.373 178.243 176.870 -0.000 0.000 1.083 13 L CA 1.931 56.771 54.840 -0.000 0.000 0.752 13 L CB -0.352 41.707 42.059 -0.000 0.000 0.899 13 L HN 0.099 nan 8.230 nan 0.000 0.433 14 D N -0.247 120.153 120.400 -0.000 0.000 2.144 14 D HA -0.215 4.426 4.640 0.002 0.000 0.199 14 D C 2.061 178.361 176.300 -0.000 0.000 0.984 14 D CA 1.256 55.255 54.000 -0.000 0.000 0.834 14 D CB -0.069 40.731 40.800 -0.000 0.000 0.955 14 D HN 0.446 nan 8.370 nan 0.000 0.465 15 K N 1.019 121.419 120.400 -0.000 0.000 2.026 15 K HA -0.183 4.138 4.320 0.002 0.000 0.208 15 K C 1.994 178.594 176.600 -0.000 0.000 1.048 15 K CA 1.239 57.526 56.287 -0.000 0.000 0.929 15 K CB 0.014 32.514 32.500 -0.000 0.000 0.713 15 K HN 0.033 nan 8.250 nan 0.000 0.439 16 E N 0.550 120.750 120.200 -0.000 0.000 2.077 16 E HA -0.204 4.147 4.350 0.002 0.000 0.193 16 E C 1.558 178.158 176.600 -0.000 0.000 0.989 16 E CA 1.650 58.050 56.400 -0.000 0.000 0.800 16 E CB -0.043 29.657 29.700 -0.000 0.000 0.746 16 E HN 0.446 nan 8.360 nan 0.000 0.452 17 N N -0.178 118.522 118.700 -0.000 0.000 2.166 17 N HA -0.156 4.585 4.740 0.002 0.000 0.186 17 N C 1.810 177.320 175.510 -0.000 0.000 1.019 17 N CA 0.810 53.859 53.050 -0.000 0.000 0.856 17 N CB -0.125 38.362 38.487 -0.000 0.000 0.993 17 N HN 0.176 nan 8.380 nan 0.000 0.426 18 A N 1.157 123.977 122.820 -0.000 0.000 1.929 18 A HA -0.019 4.302 4.320 0.002 0.000 0.216 18 A C 2.122 179.706 177.584 -0.000 0.000 1.176 18 A CA 0.786 52.823 52.037 -0.000 0.000 0.628 18 A CB -0.530 18.470 19.000 -0.000 0.000 0.816 18 A HN 0.149 nan 8.150 nan 0.000 0.444 19 L N -0.606 120.617 121.223 -0.000 0.000 2.083 19 L HA -0.197 4.144 4.340 0.002 0.000 0.209 19 L C 2.363 179.233 176.870 -0.000 0.000 1.083 19 L CA 1.850 56.690 54.840 -0.000 0.000 0.752 19 L CB -0.591 41.468 42.059 -0.000 0.000 0.899 19 L HN 0.510 nan 8.230 nan 0.000 0.433 20 D N 0.036 120.436 120.400 -0.000 0.000 2.117 20 D HA -0.193 4.448 4.640 0.002 0.000 0.197 20 D C 2.310 178.610 176.300 -0.000 0.000 0.987 20 D CA 1.219 55.219 54.000 -0.000 0.000 0.829 20 D CB 0.160 40.960 40.800 -0.000 0.000 0.961 20 D HN 0.070 nan 8.370 nan 0.000 0.460 21 R N -0.122 120.377 120.500 -0.000 0.000 2.091 21 R HA -0.066 4.275 4.340 0.002 0.000 0.238 21 R C 2.391 178.691 176.300 -0.000 0.000 1.136 21 R CA 1.296 57.396 56.100 -0.000 0.000 0.959 21 R CB -0.341 29.959 30.300 -0.000 0.000 0.856 21 R HN 0.209 nan 8.270 nan 0.000 0.437 22 A N 1.199 124.019 122.820 -0.000 0.000 1.902 22 A HA -0.197 4.124 4.320 0.002 0.000 0.217 22 A C 1.890 179.474 177.584 -0.000 0.000 1.181 22 A CA 1.435 53.472 52.037 -0.000 0.000 0.623 22 A CB -0.344 18.656 19.000 -0.000 0.000 0.818 22 A HN 0.339 nan 8.150 nan 0.000 0.443 23 E N -0.991 119.209 120.200 -0.000 0.000 2.077 23 E HA -0.264 4.088 4.350 0.002 0.000 0.193 23 E C 2.245 178.845 176.600 -0.000 0.000 0.989 23 E CA 1.439 57.838 56.400 -0.000 0.000 0.800 23 E CB -0.142 29.558 29.700 -0.000 0.000 0.746 23 E HN 0.675 nan 8.360 nan 0.000 0.452 24 Q N 0.872 120.672 119.800 -0.000 0.000 2.079 24 Q HA -0.085 4.256 4.340 0.002 0.000 0.200 24 Q C 1.937 177.937 176.000 -0.000 0.000 0.974 24 Q CA 1.762 57.565 55.803 -0.000 0.000 0.840 24 Q CB -0.287 28.451 28.738 -0.000 0.000 0.898 24 Q HN 0.239 nan 8.270 nan 0.000 0.430 25 A N 0.134 122.954 122.820 -0.000 0.000 1.930 25 A HA -0.180 4.141 4.320 0.002 0.000 0.217 25 A C 1.890 179.473 177.584 -0.000 0.000 1.175 25 A CA 1.571 53.608 52.037 -0.000 0.000 0.627 25 A CB -0.493 18.507 19.000 -0.000 0.000 0.815 25 A HN 0.537 nan 8.150 nan 0.000 0.443 26 E N -0.233 119.967 120.200 -0.000 0.000 2.106 26 E HA -0.042 4.309 4.350 0.002 0.000 0.192 26 E C 2.270 178.870 176.600 -0.000 0.000 0.984 26 E CA 0.883 57.283 56.400 -0.000 0.000 0.806 26 E CB -0.248 29.452 29.700 -0.000 0.000 0.750 26 E HN 0.619 nan 8.360 nan 0.000 0.458 27 A N 1.550 124.370 122.820 -0.000 0.000 1.898 27 A HA -0.200 4.121 4.320 0.002 0.000 0.216 27 A C 1.637 179.221 177.584 -0.000 0.000 1.181 27 A CA 1.610 53.647 52.037 -0.000 0.000 0.620 27 A CB -0.287 18.713 19.000 -0.000 0.000 0.819 27 A HN 0.083 nan 8.150 nan 0.000 0.442 28 D N -0.412 119.988 120.400 -0.000 0.000 2.178 28 D HA -0.133 4.508 4.640 0.002 0.000 0.202 28 D C 1.862 178.162 176.300 -0.000 0.000 0.974 28 D CA 1.385 55.385 54.000 -0.000 0.000 0.841 28 D CB -0.207 40.592 40.800 -0.000 0.000 0.953 28 D HN 0.608 nan 8.370 nan 0.000 0.478 29 K N 1.260 121.660 120.400 -0.000 0.000 2.057 29 K HA -0.128 4.193 4.320 0.002 0.000 0.206 29 K C 1.756 178.356 176.600 -0.000 0.000 1.050 29 K CA 0.990 57.277 56.287 -0.000 0.000 0.935 29 K CB 0.160 32.660 32.500 -0.000 0.000 0.715 29 K HN -0.018 nan 8.250 nan 0.000 0.439 30 K N 0.091 120.491 120.400 -0.000 0.000 2.097 30 K HA -0.078 4.243 4.320 0.002 0.000 0.205 30 K C 2.162 178.762 176.600 -0.000 0.000 1.050 30 K CA 1.096 57.383 56.287 -0.000 0.000 0.938 30 K CB -0.095 32.404 32.500 -0.000 0.000 0.718 30 K HN 0.187 nan 8.250 nan 0.000 0.442 31 A N 1.666 124.485 122.820 -0.000 0.000 1.898 31 A HA -0.087 4.234 4.320 0.002 0.000 0.216 31 A C 2.392 179.976 177.584 -0.000 0.000 1.181 31 A CA 1.744 53.781 52.037 -0.000 0.000 0.620 31 A CB -0.610 18.390 19.000 -0.000 0.000 0.819 31 A HN 0.315 nan 8.150 nan 0.000 0.442 32 A N -0.107 122.713 122.820 -0.000 0.000 1.898 32 A HA -0.157 4.164 4.320 0.002 0.000 0.216 32 A C 1.893 179.476 177.584 -0.000 0.000 1.181 32 A CA 1.598 53.635 52.037 -0.000 0.000 0.620 32 A CB -0.548 18.452 19.000 -0.000 0.000 0.819 32 A HN 0.623 nan 8.150 nan 0.000 0.442 33 E N -0.780 119.420 120.200 -0.000 0.000 2.118 33 E HA -0.238 4.113 4.350 0.002 0.000 0.195 33 E C 2.038 178.638 176.600 -0.000 0.000 0.992 33 E CA 1.328 57.727 56.400 -0.000 0.000 0.804 33 E CB -0.073 29.627 29.700 -0.000 0.000 0.741 33 E HN 0.669 nan 8.360 nan 0.000 0.458 34 E N 1.198 121.398 120.200 -0.000 0.000 2.072 34 E HA -0.184 4.167 4.350 0.002 0.000 0.190 34 E C 1.940 178.540 176.600 -0.000 0.000 0.982 34 E CA 1.180 57.580 56.400 -0.000 0.000 0.803 34 E CB -0.038 29.662 29.700 -0.000 0.000 0.755 34 E HN 0.007 nan 8.360 nan 0.000 0.453 35 R N -0.074 120.426 120.500 -0.000 0.000 2.081 35 R HA 0.016 4.357 4.340 0.002 0.000 0.235 35 R C 2.292 178.592 176.300 -0.001 0.000 1.131 35 R CA 1.974 58.074 56.100 -0.001 0.000 0.960 35 R CB -0.805 29.495 30.300 -0.001 0.000 0.856 35 R HN 0.080 nan 8.270 nan 0.000 0.436 36 S N 0.584 116.284 115.700 -0.001 0.000 2.383 36 S HA -0.089 4.382 4.470 0.002 0.000 0.227 36 S C 1.609 176.209 174.600 -0.001 0.000 1.026 36 S CA 1.106 59.305 58.200 -0.001 0.000 0.981 36 S CB -0.246 62.954 63.200 -0.001 0.000 0.818 36 S HN 0.284 nan 8.310 nan 0.000 0.472 37 K N 1.081 121.480 120.400 -0.000 0.000 2.026 37 K HA -0.079 4.242 4.320 0.002 0.000 0.208 37 K C 1.988 178.588 176.600 -0.000 0.000 1.048 37 K CA 1.229 57.516 56.287 -0.000 0.000 0.929 37 K CB -0.279 32.220 32.500 -0.000 0.000 0.713 37 K HN 0.231 nan 8.250 nan 0.000 0.439 38 Q N 0.758 120.558 119.800 -0.000 0.000 2.084 38 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 38 Q C 2.361 178.361 176.000 -0.001 0.000 0.978 38 Q CA 1.024 56.827 55.803 -0.001 0.000 0.844 38 Q CB -0.356 28.381 28.738 -0.001 0.000 0.898 38 Q HN 0.346 nan 8.270 nan 0.000 0.426 39 L N 0.465 121.687 121.223 -0.001 0.000 2.083 39 L HA -0.191 4.150 4.340 0.002 0.000 0.209 39 L C 2.221 179.090 176.870 -0.001 0.000 1.083 39 L CA 1.123 55.963 54.840 -0.001 0.000 0.752 39 L CB -0.267 41.792 42.059 -0.001 0.000 0.899 39 L HN 0.247 nan 8.230 nan 0.000 0.433 40 E N -0.165 120.034 120.200 -0.001 0.000 2.110 40 E HA -0.216 4.135 4.350 0.002 0.000 0.193 40 E C 1.682 178.281 176.600 -0.001 0.000 0.988 40 E CA 1.222 57.622 56.400 -0.001 0.000 0.804 40 E CB 0.002 29.701 29.700 -0.000 0.000 0.745 40 E HN 0.434 nan 8.360 nan 0.000 0.458 41 D N 0.655 121.055 120.400 -0.001 0.000 2.144 41 D HA -0.127 4.514 4.640 0.002 0.000 0.200 41 D C 1.627 177.927 176.300 -0.001 0.000 0.978 41 D CA 0.863 54.863 54.000 -0.000 0.000 0.833 41 D CB -0.089 40.711 40.800 -0.000 0.000 0.961 41 D HN 0.249 nan 8.370 nan 0.000 0.470 42 E N 0.109 120.309 120.200 -0.001 0.000 2.110 42 E HA -0.096 4.255 4.350 0.002 0.000 0.193 42 E C 2.274 178.873 176.600 -0.001 0.000 0.988 42 E CA 0.387 56.786 56.400 -0.001 0.000 0.804 42 E CB -0.031 29.668 29.700 -0.001 0.000 0.745 42 E HN 0.270 nan 8.360 nan 0.000 0.458 43 L N 0.464 121.686 121.223 -0.001 0.000 2.093 43 L HA -0.157 4.184 4.340 0.002 0.000 0.208 43 L C 2.401 179.270 176.870 -0.001 0.000 1.085 43 L CA 0.608 55.448 54.840 -0.001 0.000 0.755 43 L CB -0.176 41.882 42.059 -0.001 0.000 0.904 43 L HN 0.036 nan 8.230 nan 0.000 0.435 44 V N -0.239 119.674 119.914 -0.001 0.000 2.427 44 V HA -0.230 3.891 4.120 0.002 0.000 0.248 44 V C 2.674 178.768 176.094 -0.000 0.000 1.051 44 V CA 1.666 63.966 62.300 -0.000 0.000 1.048 44 V CB -0.766 31.057 31.823 -0.000 0.000 0.666 44 V HN 0.463 nan 8.190 nan 0.000 0.456 45 A N -0.314 122.505 122.820 -0.001 0.000 1.930 45 A HA -0.155 4.166 4.320 0.002 0.000 0.217 45 A C 2.135 179.718 177.584 -0.001 0.000 1.175 45 A CA 1.801 53.837 52.037 -0.001 0.000 0.627 45 A CB -0.481 18.519 19.000 -0.001 0.000 0.815 45 A HN 0.438 nan 8.150 nan 0.000 0.443 46 L N -0.755 120.467 121.223 -0.002 0.000 2.093 46 L HA -0.115 4.226 4.340 0.002 0.000 0.208 46 L C 2.450 179.318 176.870 -0.003 0.000 1.085 46 L CA 2.296 57.134 54.840 -0.003 0.000 0.755 46 L CB -0.505 41.552 42.059 -0.003 0.000 0.904 46 L HN 0.452 nan 8.230 nan 0.000 0.435 47 Q N -0.077 119.722 119.800 -0.002 0.000 2.124 47 Q HA -0.251 4.090 4.340 0.002 0.000 0.202 47 Q C 2.193 178.193 176.000 -0.001 0.000 0.977 47 Q CA 1.943 57.745 55.803 -0.001 0.000 0.850 47 Q CB -0.185 28.552 28.738 -0.001 0.000 0.901 47 Q HN 0.396 nan 8.270 nan 0.000 0.429 48 K N 0.449 120.849 120.400 -0.000 0.000 2.057 48 K HA -0.122 4.199 4.320 0.002 0.000 0.206 48 K C 1.912 178.512 176.600 0.000 0.000 1.050 48 K CA 1.698 57.986 56.287 0.001 0.000 0.935 48 K CB -0.245 32.255 32.500 0.001 0.000 0.715 48 K HN 0.181 nan 8.250 nan 0.000 0.439 49 K N -0.070 120.329 120.400 -0.001 0.000 2.097 49 K HA -0.121 4.201 4.320 0.002 0.000 0.205 49 K C 1.996 178.594 176.600 -0.004 0.000 1.050 49 K CA 1.301 57.586 56.287 -0.002 0.000 0.938 49 K CB -0.205 32.292 32.500 -0.004 0.000 0.718 49 K HN 0.200 nan 8.250 nan 0.000 0.442 50 L N 1.776 122.997 121.223 -0.004 0.000 2.056 50 L HA -0.140 4.201 4.340 0.002 0.000 0.207 50 L C 2.231 179.099 176.870 -0.003 0.000 1.078 50 L CA 1.790 56.627 54.840 -0.006 0.000 0.749 50 L CB -0.552 41.504 42.059 -0.005 0.000 0.901 50 L HN 0.063 nan 8.230 nan 0.000 0.433 51 K N 0.053 120.453 120.400 -0.000 0.000 2.097 51 K HA -0.103 4.218 4.320 0.002 0.000 0.206 51 K C 1.952 178.555 176.600 0.005 0.000 1.049 51 K CA 1.491 57.779 56.287 0.002 0.000 0.933 51 K CB -0.795 31.706 32.500 0.003 0.000 0.717 51 K HN 0.508 nan 8.250 nan 0.000 0.442 52 G N -0.035 108.767 108.800 0.004 0.000 2.408 52 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 52 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 52 G C 1.464 176.368 174.900 0.006 0.000 1.150 52 G CA 1.295 46.400 45.100 0.007 0.000 0.776 52 G HN 0.378 nan 8.290 nan 0.000 0.542 53 T N 0.845 115.398 114.554 -0.003 0.000 2.777 53 T HA -0.031 4.320 4.350 0.002 0.000 0.266 53 T C 2.155 176.849 174.700 -0.010 0.000 1.040 53 T CA 1.393 63.485 62.100 -0.014 0.000 1.141 53 T CB -0.121 68.734 68.868 -0.022 0.000 0.868 53 T HN 0.446 nan 8.240 nan 0.000 0.444 54 E N 0.923 121.122 120.200 -0.002 0.000 2.110 54 E HA -0.139 4.212 4.350 0.002 0.000 0.193 54 E C 1.966 178.576 176.600 0.016 0.000 0.988 54 E CA 1.020 57.422 56.400 0.003 0.000 0.804 54 E CB -0.077 29.625 29.700 0.003 0.000 0.745 54 E HN 0.371 nan 8.360 nan 0.000 0.458 55 D N 0.633 121.045 120.400 0.020 0.000 2.117 55 D HA -0.140 4.502 4.640 0.002 0.000 0.197 55 D C 1.839 178.173 176.300 0.055 0.000 0.987 55 D CA 0.843 54.862 54.000 0.032 0.000 0.829 55 D CB -0.075 40.741 40.800 0.027 0.000 0.961 55 D HN 0.070 nan 8.370 nan 0.000 0.460 56 E N 0.319 120.553 120.200 0.058 0.000 2.150 56 E HA -0.119 4.232 4.350 0.002 0.000 0.193 56 E C 2.168 178.857 176.600 0.148 0.000 0.985 56 E CA 0.134 56.601 56.400 0.112 0.000 0.814 56 E CB -0.341 29.398 29.700 0.065 0.000 0.752 56 E HN 0.238 nan 8.360 nan 0.000 0.466 57 L N 1.662 122.917 121.223 0.053 0.000 2.046 57 L HA -0.142 4.199 4.340 0.002 0.000 0.208 57 L C 1.526 178.457 176.870 0.101 0.000 1.077 57 L CA 1.811 56.677 54.840 0.044 0.000 0.747 57 L CB -0.369 41.690 42.059 0.000 0.000 0.896 57 L HN -0.090 nan 8.230 nan 0.000 0.432 58 D N -0.298 120.149 120.400 0.077 0.000 2.144 58 D HA -0.178 4.463 4.640 0.002 0.000 0.199 58 D C 2.117 178.466 176.300 0.082 0.000 0.984 58 D CA 1.155 55.195 54.000 0.066 0.000 0.834 58 D CB 0.030 40.856 40.800 0.043 0.000 0.955 58 D HN 0.419 nan 8.370 nan 0.000 0.465 59 K N -0.201 120.265 120.400 0.110 0.000 2.057 59 K HA -0.154 4.167 4.320 0.002 0.000 0.207 59 K C 2.226 178.858 176.600 0.054 0.000 1.049 59 K CA 0.898 57.230 56.287 0.076 0.000 0.931 59 K CB -0.200 32.351 32.500 0.085 0.000 0.714 59 K HN 0.191 nan 8.250 nan 0.000 0.440 60 Y N 0.800 121.100 120.300 -0.000 0.000 2.200 60 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 60 Y C 2.889 178.789 175.900 -0.000 0.000 1.137 60 Y CA 1.298 59.398 58.100 -0.000 0.000 1.163 60 Y CB -0.503 37.957 38.460 -0.000 0.000 0.988 60 Y HN 0.047 nan 8.280 nan 0.000 0.518 61 S N -0.397 115.394 115.700 0.152 0.000 2.382 61 S HA -0.166 4.305 4.470 0.002 0.000 0.228 61 S C 1.981 176.605 174.600 0.041 0.000 1.027 61 S CA 1.377 59.626 58.200 0.081 0.000 0.991 61 S CB -0.124 63.113 63.200 0.063 0.000 0.823 61 S HN 0.376 nan 8.310 nan 0.000 0.469 62 E N 0.977 121.193 120.200 0.028 0.000 2.072 62 E HA 0.028 4.379 4.350 0.002 0.000 0.190 62 E C 2.414 179.005 176.600 -0.016 0.000 0.982 62 E CA 0.867 57.269 56.400 0.004 0.000 0.803 62 E CB -0.643 29.058 29.700 0.001 0.000 0.755 62 E HN 0.488 nan 8.360 nan 0.000 0.453 63 S N 1.357 117.031 115.700 -0.043 0.000 2.368 63 S HA -0.127 4.344 4.470 0.002 0.000 0.224 63 S C 1.937 176.510 174.600 -0.045 0.000 1.029 63 S CA 0.671 58.827 58.200 -0.073 0.000 0.988 63 S CB -0.230 62.873 63.200 -0.162 0.000 0.838 63 S HN 0.127 nan 8.310 nan 0.000 0.462 64 L N 2.026 123.238 121.223 -0.019 0.000 2.083 64 L HA -0.042 4.300 4.340 0.002 0.000 0.209 64 L C 1.901 178.772 176.870 0.002 0.000 1.083 64 L CA 1.778 56.619 54.840 0.003 0.000 0.752 64 L CB -0.491 41.589 42.059 0.034 0.000 0.899 64 L HN 0.116 nan 8.230 nan 0.000 0.433 65 K N -0.522 119.880 120.400 0.003 0.000 2.097 65 K HA -0.150 4.171 4.320 0.002 0.000 0.206 65 K C 1.733 178.331 176.600 -0.004 0.000 1.049 65 K CA 1.532 57.820 56.287 0.002 0.000 0.933 65 K CB -0.262 32.240 32.500 0.004 0.000 0.717 65 K HN 0.457 nan 8.250 nan 0.000 0.442 66 D N 0.725 121.119 120.400 -0.011 0.000 2.117 66 D HA -0.119 4.522 4.640 0.002 0.000 0.198 66 D C 1.917 178.209 176.300 -0.013 0.000 0.982 66 D CA 1.173 55.165 54.000 -0.014 0.000 0.828 66 D CB -0.108 40.679 40.800 -0.021 0.000 0.967 66 D HN 0.172 nan 8.370 nan 0.000 0.464 67 A N 1.213 124.024 122.820 -0.015 0.000 1.877 67 A HA -0.236 4.085 4.320 0.002 0.000 0.216 67 A C 2.133 179.713 177.584 -0.006 0.000 1.186 67 A CA 1.465 53.495 52.037 -0.012 0.000 0.620 67 A CB -0.696 18.297 19.000 -0.013 0.000 0.822 67 A HN 0.213 nan 8.150 nan 0.000 0.443 68 Q N -1.188 118.611 119.800 -0.002 0.000 2.297 68 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 68 Q C 1.968 177.968 176.000 -0.001 0.000 0.962 68 Q CA 1.290 57.093 55.803 0.000 0.000 0.879 68 Q CB -0.055 28.685 28.738 0.003 0.000 0.947 68 Q HN 0.785 nan 8.270 nan 0.000 0.462 69 E N 1.543 121.741 120.200 -0.003 0.000 2.028 69 E HA -0.150 4.201 4.350 0.002 0.000 0.191 69 E C 1.463 178.061 176.600 -0.004 0.000 0.988 69 E CA 1.365 57.763 56.400 -0.003 0.000 0.799 69 E CB 0.178 29.875 29.700 -0.004 0.000 0.755 69 E HN 0.150 nan 8.360 nan 0.000 0.447 70 K N 0.000 120.397 120.400 -0.005 0.000 2.148 70 K HA -0.031 4.290 4.320 0.002 0.000 0.204 70 K C 2.278 178.875 176.600 -0.004 0.000 1.050 70 K CA 0.980 57.264 56.287 -0.006 0.000 0.942 70 K CB -0.141 32.354 32.500 -0.008 0.000 0.724 70 K HN 0.180 nan 8.250 nan 0.000 0.446 71 L N 1.303 122.524 121.223 -0.003 0.000 2.083 71 L HA -0.215 4.126 4.340 0.002 0.000 0.209 71 L C 2.215 179.084 176.870 -0.001 0.000 1.083 71 L CA 1.431 56.270 54.840 -0.002 0.000 0.752 71 L CB -0.276 41.783 42.059 -0.001 0.000 0.899 71 L HN 0.261 nan 8.230 nan 0.000 0.433 72 E N -0.067 120.132 120.200 -0.001 0.000 2.047 72 E HA -0.209 4.142 4.350 0.002 0.000 0.191 72 E C 2.296 178.896 176.600 -0.001 0.000 0.987 72 E CA 1.012 57.412 56.400 -0.001 0.000 0.799 72 E CB -0.125 29.575 29.700 -0.000 0.000 0.752 72 E HN 0.453 nan 8.360 nan 0.000 0.449 73 L N 0.618 121.840 121.223 -0.002 0.000 2.201 73 L HA -0.144 4.198 4.340 0.002 0.000 0.212 73 L C 2.470 179.339 176.870 -0.002 0.000 1.105 73 L CA 0.698 55.537 54.840 -0.002 0.000 0.775 73 L CB -0.406 41.651 42.059 -0.003 0.000 0.913 73 L HN 0.150 nan 8.230 nan 0.000 0.440 74 A N 0.678 123.496 122.820 -0.002 0.000 1.832 74 A HA -0.193 4.128 4.320 0.002 0.000 0.214 74 A C 1.710 179.293 177.584 -0.002 0.000 1.204 74 A CA 1.436 53.471 52.037 -0.002 0.000 0.606 74 A CB -0.663 18.335 19.000 -0.003 0.000 0.849 74 A HN 0.545 nan 8.150 nan 0.000 0.445 75 D N 0.932 121.332 120.400 -0.001 0.000 2.403 75 D HA -0.126 4.515 4.640 0.002 0.000 0.260 75 D C 1.140 177.440 176.300 -0.001 0.000 1.243 75 D CA 0.823 54.822 54.000 -0.001 0.000 0.918 75 D CB -0.420 40.380 40.800 -0.000 0.000 0.939 75 D HN 0.757 nan 8.370 nan 0.000 0.507 76 K N 0.754 121.154 120.400 -0.001 0.000 2.103 76 K HA -0.098 4.223 4.320 0.002 0.000 0.204 76 K C 0.787 177.387 176.600 -0.001 0.000 1.052 76 K CA 0.619 56.905 56.287 -0.001 0.000 0.945 76 K CB 0.007 32.506 32.500 -0.001 0.000 0.722 76 K HN -0.061 nan 8.250 nan 0.000 0.443 77 K N 0.709 121.108 120.400 -0.001 0.000 2.682 77 K HA 0.320 4.641 4.320 0.002 0.000 0.189 77 K C -0.320 176.280 176.600 -0.001 0.000 1.062 77 K CA -0.156 56.131 56.287 -0.001 0.000 0.997 77 K CB 1.650 34.150 32.500 -0.001 0.000 1.405 77 K HN 0.215 nan 8.250 nan 0.000 0.588 78 A N 0.915 123.735 122.820 -0.000 0.000 2.169 78 A HA -0.019 4.302 4.320 0.002 0.000 0.212 78 A C 1.204 178.788 177.584 -0.000 0.000 1.153 78 A CA 0.753 52.789 52.037 -0.000 0.000 0.756 78 A CB -0.098 18.902 19.000 0.000 0.000 0.813 78 A HN 0.525 nan 8.150 nan 0.000 0.471 79 T N 0.000 114.554 114.554 -0.000 0.000 3.816 79 T HA 0.000 4.351 4.350 0.002 0.000 0.228 79 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 79 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 79 T HN 0.000 nan 8.240 nan 0.000 0.658