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 2zjp_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N -0.907 119.465 120.400 -0.047 0.000 2.432 2 K HA 0.330 4.650 4.320 -0.000 0.000 0.143 2 K C -2.303 174.293 176.600 -0.007 0.000 2.184 2 K CA -0.241 56.028 56.287 -0.030 0.000 1.300 2 K CB -1.222 31.265 32.500 -0.021 0.000 2.435 2 K HN 0.163 nan 8.250 nan 0.000 0.512 3 P HA 0.171 nan 4.420 nan 0.000 0.285 3 P C 0.232 177.544 177.300 0.020 0.000 1.282 3 P CA -0.125 62.980 63.100 0.007 0.000 0.778 3 P CB 0.425 32.126 31.700 0.003 0.000 1.222 4 S N -0.814 114.900 115.700 0.023 0.000 2.571 4 S HA -0.124 4.346 4.470 -0.000 0.000 0.245 4 S C 0.993 175.615 174.600 0.037 0.000 0.976 4 S CA 0.978 59.198 58.200 0.033 0.000 0.954 4 S CB -0.811 62.403 63.200 0.025 0.000 0.756 4 S HN 0.465 nan 8.310 nan 0.000 0.535 5 E N -0.129 120.087 120.200 0.025 0.000 2.476 5 E HA 0.190 4.540 4.350 -0.000 0.000 0.199 5 E C 1.655 178.266 176.600 0.020 0.000 1.021 5 E CA -0.047 56.366 56.400 0.022 0.000 0.907 5 E CB 0.063 29.767 29.700 0.006 0.000 0.974 5 E HN 0.518 nan 8.360 nan 0.000 0.489 6 M N 1.196 120.806 119.600 0.016 0.000 2.257 6 M HA -0.042 4.438 4.480 -0.000 0.000 0.260 6 M C 1.957 178.311 176.300 0.091 0.000 1.102 6 M CA 1.264 56.543 55.300 -0.036 0.000 1.169 6 M CB 0.231 32.776 32.600 -0.091 0.000 1.323 6 M HN -0.099 nan 8.290 nan 0.000 0.447 7 R N -0.085 120.551 120.500 0.227 0.000 2.241 7 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 7 R C 1.234 177.704 176.300 0.284 0.000 1.101 7 R CA 1.734 58.108 56.100 0.457 0.000 0.995 7 R CB -1.974 28.478 30.300 0.253 0.000 0.870 7 R HN 0.411 nan 8.270 nan 0.000 0.463 8 N N -0.022 118.781 118.700 0.171 0.000 2.651 8 N HA -0.033 4.707 4.740 -0.000 0.000 0.193 8 N C -0.323 175.261 175.510 0.124 0.000 1.149 8 N CA 0.694 53.808 53.050 0.107 0.000 0.933 8 N CB 0.065 38.591 38.487 0.065 0.000 0.974 8 N HN 0.324 nan 8.380 nan 0.000 0.448 9 L N -0.458 120.905 121.223 0.233 0.000 2.492 9 L HA 0.314 4.654 4.340 -0.000 0.000 0.263 9 L C 0.824 177.788 176.870 0.155 0.000 1.062 9 L CA -1.125 53.847 54.840 0.220 0.000 0.817 9 L CB 0.533 42.762 42.059 0.283 0.000 1.441 9 L HN 0.061 nan 8.230 nan 0.000 0.493 10 Q N -0.167 119.701 119.800 0.113 0.000 2.407 10 Q HA 0.195 4.535 4.340 -0.000 0.000 0.214 10 Q C 0.741 176.713 176.000 -0.047 0.000 1.043 10 Q CA 0.116 55.926 55.803 0.013 0.000 0.983 10 Q CB 0.818 29.571 28.738 0.025 0.000 1.211 10 Q HN 0.764 nan 8.270 nan 0.000 0.564 11 A N 0.331 123.075 122.820 -0.128 0.000 1.970 11 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 11 A C 1.959 179.540 177.584 -0.005 0.000 1.170 11 A CA 1.860 53.786 52.037 -0.186 0.000 0.645 11 A CB -0.642 18.262 19.000 -0.160 0.000 0.816 11 A HN 0.848 nan 8.150 nan 0.000 0.447 12 T N -2.557 112.011 114.554 0.024 0.000 2.904 12 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 12 T C 1.336 176.092 174.700 0.094 0.000 1.059 12 T CA 1.316 63.446 62.100 0.050 0.000 1.137 12 T CB -0.370 68.515 68.868 0.028 0.000 0.879 12 T HN 0.361 nan 8.240 nan 0.000 0.467 13 D N 0.506 120.983 120.400 0.128 0.000 2.144 13 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 13 D C 1.711 178.136 176.300 0.208 0.000 0.978 13 D CA 0.781 54.870 54.000 0.147 0.000 0.833 13 D CB -0.303 40.588 40.800 0.152 0.000 0.961 13 D HN 0.307 nan 8.370 nan 0.000 0.470 14 F N 1.843 121.789 119.950 -0.007 0.000 2.069 14 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 14 F C 2.596 178.392 175.800 -0.008 0.000 1.113 14 F CA 1.007 59.002 58.000 -0.007 0.000 1.214 14 F CB -0.963 38.033 39.000 -0.006 0.000 0.978 14 F HN -0.088 nan 8.300 nan 0.000 0.474 15 A N -0.411 122.526 122.820 0.195 0.000 1.972 15 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 15 A C 2.294 179.908 177.584 0.050 0.000 1.169 15 A CA 1.796 53.889 52.037 0.094 0.000 0.635 15 A CB -0.819 18.224 19.000 0.072 0.000 0.810 15 A HN 0.413 nan 8.150 nan 0.000 0.446 16 K N -0.189 120.243 120.400 0.054 0.000 2.032 16 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 16 K C 1.173 177.773 176.600 -0.001 0.000 1.048 16 K CA 1.655 57.956 56.287 0.025 0.000 0.927 16 K CB -0.166 32.352 32.500 0.031 0.000 0.712 16 K HN 0.349 nan 8.250 nan 0.000 0.441 17 E N 0.419 120.610 120.200 -0.015 0.000 2.511 17 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 17 E C 1.757 178.323 176.600 -0.057 0.000 1.066 17 E CA 0.424 56.789 56.400 -0.058 0.000 0.871 17 E CB 0.181 29.807 29.700 -0.122 0.000 0.863 17 E HN 0.498 nan 8.360 nan 0.000 0.520 18 I N 1.308 121.863 120.570 -0.026 0.000 2.726 18 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 18 I C 2.002 178.111 176.117 -0.014 0.000 1.082 18 I CA 0.673 61.962 61.300 -0.018 0.000 1.447 18 I CB -0.180 37.825 38.000 0.010 0.000 1.250 18 I HN -0.031 nan 8.210 nan 0.000 0.453 19 D N 1.951 122.349 120.400 -0.004 0.000 2.403 19 D HA -0.129 4.511 4.640 -0.000 0.000 0.227 19 D C 1.539 177.828 176.300 -0.018 0.000 0.995 19 D CA 1.128 55.123 54.000 -0.008 0.000 0.928 19 D CB 0.262 41.061 40.800 -0.002 0.000 0.887 19 D HN 0.351 nan 8.370 nan 0.000 0.529 20 A N 0.687 123.493 122.820 -0.022 0.000 1.887 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.210 20 A C 2.275 179.837 177.584 -0.036 0.000 1.221 20 A CA 0.298 52.317 52.037 -0.029 0.000 0.635 20 A CB -0.071 18.912 19.000 -0.028 0.000 0.881 20 A HN 0.017 nan 8.150 nan 0.000 0.456 21 R N 0.915 121.392 120.500 -0.038 0.000 2.073 21 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 21 R C 1.700 177.979 176.300 -0.036 0.000 1.134 21 R CA 1.587 57.663 56.100 -0.040 0.000 0.952 21 R CB -0.463 29.810 30.300 -0.045 0.000 0.850 21 R HN 0.497 nan 8.270 nan 0.000 0.433 22 K N 0.637 121.019 120.400 -0.031 0.000 2.574 22 K HA -0.113 4.207 4.320 -0.000 0.000 0.193 22 K C 1.657 178.233 176.600 -0.039 0.000 1.035 22 K CA 0.725 56.996 56.287 -0.027 0.000 0.982 22 K CB 0.059 32.549 32.500 -0.018 0.000 0.795 22 K HN 0.189 nan 8.250 nan 0.000 0.491 23 K N 1.621 121.992 120.400 -0.048 0.000 2.128 23 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 23 K C 1.908 178.458 176.600 -0.083 0.000 1.050 23 K CA 0.887 57.133 56.287 -0.069 0.000 0.966 23 K CB 0.199 32.665 32.500 -0.058 0.000 0.759 23 K HN 0.044 nan 8.250 nan 0.000 0.454 24 E N 0.655 120.818 120.200 -0.060 0.000 2.072 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 24 E C 2.106 178.680 176.600 -0.044 0.000 0.982 24 E CA 0.558 56.926 56.400 -0.054 0.000 0.803 24 E CB -0.011 29.665 29.700 -0.040 0.000 0.755 24 E HN 0.234 nan 8.360 nan 0.000 0.453 25 L N 1.342 122.544 121.223 -0.034 0.000 2.051 25 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 25 L C 2.339 179.207 176.870 -0.003 0.000 1.076 25 L CA 2.151 56.983 54.840 -0.013 0.000 0.758 25 L CB -0.514 41.538 42.059 -0.011 0.000 0.890 25 L HN 0.324 nan 8.230 nan 0.000 0.433 26 M N -1.427 118.148 119.600 -0.043 0.000 2.073 26 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 26 M C 2.087 178.319 176.300 -0.114 0.000 1.079 26 M CA 1.787 57.045 55.300 -0.069 0.000 1.131 26 M CB -0.387 32.096 32.600 -0.195 0.000 1.316 26 M HN 0.186 nan 8.290 nan 0.000 0.415 27 E N 0.865 120.927 120.200 -0.230 0.000 2.169 27 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 27 E C 2.129 178.742 176.600 0.022 0.000 1.016 27 E CA 1.385 57.672 56.400 -0.188 0.000 0.817 27 E CB -0.684 28.937 29.700 -0.133 0.000 0.736 27 E HN 0.510 nan 8.360 nan 0.000 0.462 28 L N 0.318 121.557 121.223 0.026 0.000 1.961 28 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 28 L C 2.687 179.626 176.870 0.116 0.000 1.072 28 L CA 1.522 56.400 54.840 0.062 0.000 0.749 28 L CB -1.002 41.078 42.059 0.036 0.000 0.889 28 L HN 0.161 nan 8.230 nan 0.000 0.432 29 R N -0.818 119.760 120.500 0.130 0.000 2.139 29 R HA -0.227 4.113 4.340 -0.000 0.000 0.243 29 R C 2.373 178.814 176.300 0.235 0.000 1.145 29 R CA 1.538 57.733 56.100 0.159 0.000 0.976 29 R CB -0.332 30.065 30.300 0.162 0.000 0.866 29 R HN 0.194 nan 8.270 nan 0.000 0.449 30 F N 0.714 120.666 119.950 0.004 0.000 2.060 30 F HA -0.239 4.288 4.527 -0.000 0.000 0.295 30 F C 2.718 178.521 175.800 0.004 0.000 1.120 30 F CA 1.463 59.465 58.000 0.003 0.000 1.205 30 F CB -0.233 38.769 39.000 0.003 0.000 0.986 30 F HN 0.116 nan 8.300 nan 0.000 0.470 31 Q N 0.343 120.276 119.800 0.221 0.000 2.082 31 Q HA -0.326 4.014 4.340 -0.000 0.000 0.211 31 Q C 2.408 178.447 176.000 0.066 0.000 1.002 31 Q CA 1.767 57.638 55.803 0.114 0.000 0.868 31 Q CB -0.745 28.046 28.738 0.088 0.000 0.931 31 Q HN 0.514 nan 8.270 nan 0.000 0.414 32 A N 1.362 124.221 122.820 0.066 0.000 1.881 32 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 32 A C 2.343 179.933 177.584 0.011 0.000 1.215 32 A CA 2.316 54.375 52.037 0.037 0.000 0.648 32 A CB -1.169 17.856 19.000 0.042 0.000 0.832 32 A HN 0.485 nan 8.150 nan 0.000 0.455 33 A N -1.127 121.687 122.820 -0.009 0.000 2.121 33 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 33 A C 2.306 179.858 177.584 -0.054 0.000 1.154 33 A CA 1.725 53.733 52.037 -0.049 0.000 0.679 33 A CB -0.687 18.251 19.000 -0.103 0.000 0.795 33 A HN 1.118 nan 8.150 nan 0.000 0.458 34 A N -1.090 121.711 122.820 -0.032 0.000 2.021 34 A HA 0.429 4.749 4.320 -0.000 0.000 0.216 34 A C 1.494 179.076 177.584 -0.003 0.000 1.163 34 A CA 1.150 53.176 52.037 -0.018 0.000 0.676 34 A CB -0.742 18.270 19.000 0.021 0.000 0.818 34 A HN 1.994 nan 8.150 nan 0.000 0.453 35 G N -1.421 107.381 108.800 0.005 0.000 2.897 35 G HA2 0.177 4.137 3.960 -0.000 0.000 0.436 35 G HA3 0.177 4.137 3.960 -0.000 0.000 0.436 35 G C -0.255 174.653 174.900 0.013 0.000 1.079 35 G CA 0.499 45.602 45.100 0.006 0.000 1.090 35 G HN 0.978 nan 8.290 nan 0.000 0.480 36 Q N 0.425 120.236 119.800 0.018 0.000 1.222 36 Q HA -0.043 4.297 4.340 -0.000 0.000 0.120 36 Q C 0.746 176.761 176.000 0.023 0.000 0.680 36 Q CA 0.285 56.100 55.803 0.020 0.000 0.588 36 Q CB -0.999 27.754 28.738 0.025 0.000 1.038 36 Q HN 1.393 nan 8.270 nan 0.000 0.316 37 L N 1.928 123.168 121.223 0.028 0.000 2.891 37 L HA 0.157 4.497 4.340 -0.000 0.000 0.290 37 L C 0.590 177.474 176.870 0.024 0.000 1.093 37 L CA 1.021 55.881 54.840 0.033 0.000 1.108 37 L CB 0.049 42.128 42.059 0.033 0.000 1.488 37 L HN 0.431 nan 8.230 nan 0.000 0.447 38 A N 4.279 127.114 122.820 0.024 0.000 2.348 38 A HA 0.146 4.466 4.320 -0.000 0.000 0.224 38 A C 1.007 178.596 177.584 0.008 0.000 1.227 38 A CA -0.011 52.031 52.037 0.009 0.000 0.885 38 A CB 0.194 19.198 19.000 0.007 0.000 0.933 38 A HN 0.810 nan 8.150 nan 0.000 0.506 39 Q N -0.121 119.710 119.800 0.052 0.000 2.647 39 Q HA 0.150 4.490 4.340 -0.000 0.000 0.400 39 Q C -1.981 174.125 176.000 0.176 0.000 0.959 39 Q CA -1.786 54.095 55.803 0.130 0.000 1.079 39 Q CB 0.532 29.380 28.738 0.182 0.000 1.351 39 Q HN 0.257 nan 8.270 nan 0.000 0.411 40 P HA -0.284 nan 4.420 nan 0.000 0.218 40 P C 0.930 178.322 177.300 0.153 0.000 1.152 40 P CA 1.672 64.820 63.100 0.079 0.000 0.857 40 P CB 0.014 31.728 31.700 0.024 0.000 0.787 41 H N -2.126 116.945 119.070 0.002 0.000 2.395 41 H HA 0.024 4.580 4.556 0.000 0.000 0.299 41 H C 2.249 177.576 175.328 -0.001 0.000 1.070 41 H CA 0.428 56.476 56.048 0.000 0.000 1.356 41 H CB -0.376 29.385 29.762 -0.001 0.000 1.401 41 H HN -0.166 nan 8.280 nan 0.000 0.524 42 R N 1.945 122.494 120.500 0.082 0.000 2.136 42 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 42 R C 2.295 178.566 176.300 -0.049 0.000 1.131 42 R CA 2.104 58.133 56.100 -0.118 0.000 0.937 42 R CB -1.106 29.198 30.300 0.005 0.000 0.863 42 R HN 0.337 nan 8.270 nan 0.000 0.435 43 V N 1.092 121.016 119.914 0.017 0.000 2.220 43 V HA -0.409 3.711 4.120 -0.000 0.000 0.250 43 V C 2.427 178.519 176.094 -0.002 0.000 1.053 43 V CA 2.653 64.961 62.300 0.014 0.000 1.019 43 V CB -0.756 31.088 31.823 0.035 0.000 0.646 43 V HN 0.432 nan 8.190 nan 0.000 0.455 44 R N -0.322 120.186 120.500 0.013 0.000 2.159 44 R HA -0.341 3.999 4.340 -0.000 0.000 0.252 44 R C 2.476 178.762 176.300 -0.023 0.000 1.144 44 R CA 2.508 58.611 56.100 0.005 0.000 0.961 44 R CB -0.635 29.681 30.300 0.027 0.000 0.877 44 R HN 0.747 nan 8.270 nan 0.000 0.444 45 Q N 1.043 120.808 119.800 -0.057 0.000 2.002 45 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 45 Q C 2.263 178.224 176.000 -0.064 0.000 0.988 45 Q CA 1.689 57.444 55.803 -0.079 0.000 0.843 45 Q CB -0.165 28.487 28.738 -0.144 0.000 0.908 45 Q HN 0.353 nan 8.270 nan 0.000 0.420 46 L N 0.543 121.727 121.223 -0.064 0.000 2.010 46 L HA -0.330 4.010 4.340 -0.000 0.000 0.219 46 L C 2.850 179.695 176.870 -0.041 0.000 1.077 46 L CA 1.744 56.553 54.840 -0.052 0.000 0.773 46 L CB -0.822 41.212 42.059 -0.041 0.000 0.892 46 L HN 0.241 nan 8.230 nan 0.000 0.436 47 R N 0.039 120.522 120.500 -0.029 0.000 2.171 47 R HA -0.251 4.089 4.340 -0.000 0.000 0.226 47 R C 2.249 178.535 176.300 -0.024 0.000 1.113 47 R CA 2.079 58.167 56.100 -0.019 0.000 0.887 47 R CB -1.069 29.226 30.300 -0.010 0.000 0.830 47 R HN 0.345 nan 8.270 nan 0.000 0.432 48 R N 1.212 121.698 120.500 -0.024 0.000 2.165 48 R HA -0.225 4.115 4.340 -0.000 0.000 0.254 48 R C 2.103 178.382 176.300 -0.035 0.000 1.153 48 R CA 2.192 58.277 56.100 -0.025 0.000 0.971 48 R CB -0.177 30.108 30.300 -0.025 0.000 0.878 48 R HN 0.429 nan 8.270 nan 0.000 0.449 49 E N -0.425 119.746 120.200 -0.047 0.000 2.031 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 49 E C 2.052 178.614 176.600 -0.064 0.000 0.994 49 E CA 1.736 58.098 56.400 -0.063 0.000 0.800 49 E CB -0.054 29.603 29.700 -0.072 0.000 0.752 49 E HN 0.207 nan 8.360 nan 0.000 0.447 50 V N 1.717 121.601 119.914 -0.050 0.000 2.278 50 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 50 V C 2.404 178.481 176.094 -0.028 0.000 1.062 50 V CA 2.045 64.321 62.300 -0.040 0.000 1.038 50 V CB -1.000 30.808 31.823 -0.025 0.000 0.646 50 V HN 0.347 nan 8.190 nan 0.000 0.447 51 A N -0.530 122.278 122.820 -0.020 0.000 1.859 51 A HA -0.353 3.967 4.320 -0.000 0.000 0.217 51 A C 2.183 179.762 177.584 -0.009 0.000 1.198 51 A CA 2.426 54.459 52.037 -0.008 0.000 0.629 51 A CB -0.701 18.295 19.000 -0.007 0.000 0.830 51 A HN 0.660 nan 8.150 nan 0.000 0.446 52 Q N -0.350 119.435 119.800 -0.025 0.000 2.112 52 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 52 Q C 1.731 177.699 176.000 -0.052 0.000 0.987 52 Q CA 1.450 57.233 55.803 -0.034 0.000 0.858 52 Q CB -0.500 28.205 28.738 -0.055 0.000 0.905 52 Q HN 0.694 nan 8.270 nan 0.000 0.420 53 L N 1.083 122.251 121.223 -0.092 0.000 2.784 53 L HA -0.124 4.216 4.340 -0.000 0.000 0.247 53 L C 0.943 177.825 176.870 0.020 0.000 1.162 53 L CA 0.258 55.012 54.840 -0.143 0.000 0.881 53 L CB -0.435 41.542 42.059 -0.135 0.000 1.032 53 L HN 0.322 nan 8.230 nan 0.000 0.446 54 N N -2.445 116.291 118.700 0.060 0.000 2.357 54 N HA -0.009 4.731 4.740 -0.000 0.000 0.260 54 N C 1.624 177.195 175.510 0.103 0.000 1.035 54 N CA 0.647 53.761 53.050 0.106 0.000 0.839 54 N CB 0.062 38.584 38.487 0.059 0.000 1.723 54 N HN -0.028 nan 8.380 nan 0.000 0.617 55 T N 2.161 116.754 114.554 0.066 0.000 2.685 55 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 55 T C 2.131 176.880 174.700 0.082 0.000 1.034 55 T CA 1.522 63.656 62.100 0.057 0.000 1.149 55 T CB -0.264 68.626 68.868 0.036 0.000 0.860 55 T HN -0.048 nan 8.240 nan 0.000 0.449 56 V N 1.565 121.556 119.914 0.129 0.000 2.270 56 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 56 V C 2.517 178.724 176.094 0.188 0.000 1.043 56 V CA 1.811 64.221 62.300 0.183 0.000 1.014 56 V CB -0.603 31.391 31.823 0.284 0.000 0.645 56 V HN 0.457 nan 8.190 nan 0.000 0.447 57 K N 0.627 121.202 120.400 0.291 0.000 2.113 57 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 57 K C 1.933 178.544 176.600 0.017 0.000 1.047 57 K CA 1.871 58.208 56.287 0.084 0.000 0.928 57 K CB -0.293 32.332 32.500 0.208 0.000 0.716 57 K HN 0.454 nan 8.250 nan 0.000 0.446 58 A N 0.661 123.512 122.820 0.052 0.000 2.123 58 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 58 A C 1.499 179.092 177.584 0.015 0.000 1.152 58 A CA 0.781 52.832 52.037 0.024 0.000 0.728 58 A CB -0.140 18.878 19.000 0.031 0.000 0.814 58 A HN 0.453 nan 8.150 nan 0.000 0.464 59 E N -0.076 120.140 120.200 0.026 0.000 2.216 59 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 59 E C 1.488 178.087 176.600 -0.001 0.000 0.988 59 E CA 0.599 57.010 56.400 0.018 0.000 0.834 59 E CB -0.151 29.570 29.700 0.035 0.000 0.772 59 E HN 0.634 nan 8.360 nan 0.000 0.479 60 L N 0.312 121.522 121.223 -0.021 0.000 2.313 60 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 60 L C 2.382 179.227 176.870 -0.041 0.000 1.119 60 L CA 0.374 55.186 54.840 -0.047 0.000 0.809 60 L CB -0.249 41.748 42.059 -0.102 0.000 0.933 60 L HN 0.085 nan 8.230 nan 0.000 0.449 61 A N 0.052 122.853 122.820 -0.031 0.000 2.172 61 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 61 A C 2.324 179.898 177.584 -0.017 0.000 1.154 61 A CA 1.151 53.173 52.037 -0.024 0.000 0.701 61 A CB -0.286 18.704 19.000 -0.016 0.000 0.789 61 A HN 0.383 nan 8.150 nan 0.000 0.465 62 R N -1.382 119.110 120.500 -0.013 0.000 2.342 62 R HA 0.113 4.453 4.340 -0.000 0.000 0.204 62 R C -0.342 175.952 176.300 -0.010 0.000 0.882 62 R CA -0.006 56.089 56.100 -0.009 0.000 1.041 62 R CB 0.301 30.599 30.300 -0.004 0.000 1.188 62 R HN 0.052 nan 8.270 nan 0.000 0.598 63 K N 1.027 121.419 120.400 -0.013 0.000 2.257 63 K HA 0.308 4.628 4.320 -0.000 0.000 0.270 63 K C 0.263 176.851 176.600 -0.019 0.000 1.098 63 K CA -0.136 56.143 56.287 -0.013 0.000 0.943 63 K CB 1.149 33.643 32.500 -0.010 0.000 1.316 63 K HN 0.415 nan 8.250 nan 0.000 0.447 64 G N 1.840 110.630 108.800 -0.017 0.000 2.407 64 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.210 64 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.210 64 G C 0.312 175.202 174.900 -0.017 0.000 1.015 64 G CA 0.260 45.349 45.100 -0.019 0.000 0.807 64 G HN 0.561 nan 8.290 nan 0.000 0.539 65 E N -0.670 119.522 120.200 -0.014 0.000 1.837 65 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 65 E C 0.502 177.096 176.600 -0.009 0.000 0.926 65 E CA 0.731 57.123 56.400 -0.012 0.000 1.221 65 E CB -0.289 29.402 29.700 -0.014 0.000 3.585 65 E HN 0.490 nan 8.360 nan 0.000 0.813 66 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 66 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 66 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 66 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481