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 2rb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcPS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.497 177.584 -0.144 0.000 1.274 2 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 3 G N -1.741 106.955 108.800 -0.173 0.000 2.645 3 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 3 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 3 G C -0.527 174.230 174.900 -0.239 0.000 1.415 3 G CA -0.348 44.614 45.100 -0.229 0.000 0.785 3 G HN 0.167 nan 8.290 nan 0.000 0.483 4 F N 0.122 120.057 119.950 -0.025 0.000 2.765 4 F HA 0.199 4.726 4.527 0.000 0.000 0.302 4 F C 2.365 177.984 175.800 -0.302 0.000 1.111 4 F CA -0.444 57.468 58.000 -0.146 0.000 1.359 4 F CB -0.193 38.746 39.000 -0.102 0.000 1.097 4 F HN 0.484 nan 8.300 nan 0.000 0.577 5 c N 0.432 119.010 118.600 -0.037 0.000 2.413 5 c HA -0.169 4.401 4.570 -0.000 0.000 0.277 5 c C 2.861 176.875 174.090 -0.127 0.000 1.228 5 c CA 1.485 57.758 56.329 -0.094 0.000 1.731 5 c CB -0.589 41.893 42.510 -0.047 0.000 2.042 5 c HN 0.379 nan 8.230 nan 0.000 0.468 6 E N 0.062 120.223 120.200 -0.066 0.000 2.072 6 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 6 E C 2.313 178.840 176.600 -0.122 0.000 0.985 6 E CA 1.186 57.554 56.400 -0.053 0.000 0.801 6 E CB -1.057 28.668 29.700 0.042 0.000 0.750 6 E HN 0.594 nan 8.360 nan 0.000 0.452 7 V N 0.921 120.780 119.914 -0.093 0.000 2.343 7 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 7 V C 2.536 178.398 176.094 -0.387 0.000 1.051 7 V CA 1.938 64.142 62.300 -0.159 0.000 1.036 7 V CB -0.286 31.573 31.823 0.061 0.000 0.654 7 V HN 0.443 nan 8.190 nan 0.000 0.451 8 c N 0.194 118.389 118.600 -0.676 0.000 2.413 8 c HA -0.188 4.382 4.570 -0.000 0.000 0.276 8 c C 2.745 176.648 174.090 -0.313 0.000 1.236 8 c CA 1.872 57.704 56.329 -0.829 0.000 1.735 8 c CB -1.155 40.828 42.510 -0.880 0.000 2.031 8 c HN 0.604 nan 8.230 nan 0.000 0.474 9 K N 0.194 120.458 120.400 -0.227 0.000 2.057 9 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 9 K C 2.305 178.844 176.600 -0.101 0.000 1.050 9 K CA 1.317 57.530 56.287 -0.123 0.000 0.935 9 K CB -0.189 32.255 32.500 -0.094 0.000 0.715 9 K HN 0.549 nan 8.250 nan 0.000 0.439 10 K N 0.750 121.058 120.400 -0.153 0.000 2.032 10 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 10 K C 2.156 178.723 176.600 -0.055 0.000 1.048 10 K CA 1.079 57.276 56.287 -0.150 0.000 0.927 10 K CB -0.220 32.087 32.500 -0.322 0.000 0.712 10 K HN 0.023 nan 8.250 nan 0.000 0.441 11 L N 1.026 122.220 121.223 -0.049 0.000 2.027 11 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 11 L C 2.054 178.992 176.870 0.115 0.000 1.074 11 L CA 1.459 56.340 54.840 0.068 0.000 0.745 11 L CB -0.305 41.821 42.059 0.111 0.000 0.898 11 L HN -0.111 nan 8.230 nan 0.000 0.433 12 V N 0.147 120.101 119.914 0.066 0.000 2.490 12 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 12 V C 2.605 178.727 176.094 0.047 0.000 1.061 12 V CA 1.550 63.890 62.300 0.066 0.000 1.064 12 V CB -1.659 30.195 31.823 0.051 0.000 0.670 12 V HN 0.643 nan 8.190 nan 0.000 0.461 13 G N -1.005 107.817 108.800 0.036 0.000 2.446 13 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 13 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 13 G C 1.549 176.475 174.900 0.043 0.000 1.168 13 G CA 1.229 46.346 45.100 0.028 0.000 0.771 13 G HN 0.553 nan 8.290 nan 0.000 0.551 14 Y N 0.646 120.933 120.300 -0.022 0.000 2.181 14 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 14 Y C 2.535 178.415 175.900 -0.033 0.000 1.146 14 Y CA 1.256 59.342 58.100 -0.023 0.000 1.164 14 Y CB -0.261 38.201 38.460 0.003 0.000 0.982 14 Y HN 0.103 nan 8.280 nan 0.000 0.515 15 L N 0.483 121.692 121.223 -0.023 0.000 2.017 15 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 15 L C 2.224 179.013 176.870 -0.135 0.000 1.073 15 L CA 2.274 57.057 54.840 -0.096 0.000 0.745 15 L CB -1.141 40.934 42.059 0.026 0.000 0.894 15 L HN 0.251 nan 8.230 nan 0.000 0.432 16 D N -0.585 119.769 120.400 -0.076 0.000 2.123 16 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 16 D C 2.318 178.553 176.300 -0.107 0.000 0.992 16 D CA 1.296 55.256 54.000 -0.067 0.000 0.833 16 D CB 0.097 40.880 40.800 -0.029 0.000 0.954 16 D HN 0.172 nan 8.370 nan 0.000 0.455 17 R N -0.490 119.922 120.500 -0.147 0.000 2.115 17 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 17 R C 1.474 177.636 176.300 -0.230 0.000 1.111 17 R CA 1.031 57.031 56.100 -0.167 0.000 0.976 17 R CB -0.077 30.130 30.300 -0.156 0.000 0.870 17 R HN 0.287 nan 8.270 nan 0.000 0.445 18 N N -0.336 118.154 118.700 -0.349 0.000 2.250 18 N HA 0.123 4.863 4.740 -0.000 0.000 0.190 18 N C 0.008 175.372 175.510 -0.245 0.000 1.116 18 N CA 0.161 52.986 53.050 -0.375 0.000 0.881 18 N CB 0.974 39.041 38.487 -0.701 0.000 1.006 18 N HN 0.051 nan 8.380 nan 0.000 0.491 19 L N 1.474 122.585 121.223 -0.186 0.000 2.334 19 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 19 L C 0.044 176.864 176.870 -0.083 0.000 1.020 19 L CA -0.731 54.041 54.840 -0.113 0.000 0.812 19 L CB 1.631 43.640 42.059 -0.082 0.000 1.264 19 L HN -0.131 nan 8.230 nan 0.000 0.439 20 E N 0.729 120.892 120.200 -0.061 0.000 2.349 20 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 20 E C 0.092 176.672 176.600 -0.034 0.000 1.088 20 E CA -0.407 55.966 56.400 -0.045 0.000 0.899 20 E CB 0.833 30.510 29.700 -0.037 0.000 1.044 20 E HN 0.281 nan 8.360 nan 0.000 0.420 21 K N 0.482 120.865 120.400 -0.028 0.000 2.217 21 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 21 K C 0.713 177.305 176.600 -0.014 0.000 1.051 21 K CA 0.881 57.157 56.287 -0.020 0.000 0.952 21 K CB -0.062 32.427 32.500 -0.019 0.000 0.736 21 K HN 0.333 nan 8.250 nan 0.000 0.453 22 N N 0.743 119.433 118.700 -0.015 0.000 2.575 22 N HA 0.090 4.830 4.740 -0.000 0.000 0.275 22 N C -1.054 174.449 175.510 -0.011 0.000 1.202 22 N CA -0.204 52.840 53.050 -0.012 0.000 0.945 22 N CB 0.306 38.786 38.487 -0.012 0.000 1.247 22 N HN -0.053 nan 8.380 nan 0.000 0.510 23 S N 0.117 115.810 115.700 -0.012 0.000 2.565 23 S HA 0.101 4.571 4.470 -0.000 0.000 0.274 23 S C 0.584 175.181 174.600 -0.005 0.000 1.309 23 S CA -0.742 57.451 58.200 -0.011 0.000 1.043 23 S CB 1.154 64.345 63.200 -0.015 0.000 0.939 23 S HN 0.433 nan 8.310 nan 0.000 0.504 24 T N 1.005 115.556 114.554 -0.004 0.000 2.813 24 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 24 T C 1.134 175.835 174.700 0.001 0.000 1.036 24 T CA -0.470 61.630 62.100 -0.001 0.000 1.044 24 T CB 0.351 69.219 68.868 -0.001 0.000 0.993 24 T HN 0.560 nan 8.240 nan 0.000 0.535 25 K N 0.236 120.638 120.400 0.003 0.000 2.103 25 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 25 K C 2.650 179.253 176.600 0.004 0.000 1.048 25 K CA 1.376 57.665 56.287 0.004 0.000 0.930 25 K CB -0.114 32.389 32.500 0.004 0.000 0.716 25 K HN 0.528 nan 8.250 nan 0.000 0.444 26 Q N 0.957 120.759 119.800 0.003 0.000 2.050 26 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 26 Q C 1.937 177.940 176.000 0.006 0.000 0.980 26 Q CA 1.543 57.349 55.803 0.004 0.000 0.840 26 Q CB -0.102 28.638 28.738 0.003 0.000 0.898 26 Q HN 0.465 nan 8.270 nan 0.000 0.424 27 E N 0.262 120.465 120.200 0.004 0.000 2.110 27 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 27 E C 2.120 178.723 176.600 0.005 0.000 0.988 27 E CA 0.702 57.103 56.400 0.002 0.000 0.804 27 E CB -0.103 29.595 29.700 -0.004 0.000 0.745 27 E HN 0.317 nan 8.360 nan 0.000 0.458 28 I N 1.030 121.604 120.570 0.006 0.000 2.202 28 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 28 I C 2.547 178.676 176.117 0.019 0.000 1.091 28 I CA 0.730 62.037 61.300 0.012 0.000 1.368 28 I CB -0.206 37.801 38.000 0.012 0.000 1.058 28 I HN 0.141 nan 8.210 nan 0.000 0.410 29 L N 0.968 122.199 121.223 0.014 0.000 1.990 29 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 29 L C 2.781 179.665 176.870 0.024 0.000 1.072 29 L CA 2.030 56.879 54.840 0.014 0.000 0.755 29 L CB -0.382 41.681 42.059 0.007 0.000 0.889 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.348 122.487 122.820 0.025 0.000 1.892 30 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 30 A C 2.404 180.021 177.584 0.054 0.000 1.188 30 A CA 2.107 54.164 52.037 0.035 0.000 0.631 30 A CB -1.105 17.912 19.000 0.028 0.000 0.822 30 A HN 0.642 nan 8.150 nan 0.000 0.447 31 A N -0.992 121.858 122.820 0.051 0.000 1.898 31 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 31 A C 2.113 179.765 177.584 0.113 0.000 1.181 31 A CA 1.618 53.700 52.037 0.075 0.000 0.620 31 A CB -0.563 18.460 19.000 0.039 0.000 0.819 31 A HN 0.566 nan 8.150 nan 0.000 0.442 32 L N 0.386 121.658 121.223 0.083 0.000 2.046 32 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 32 L C 1.984 178.903 176.870 0.083 0.000 1.077 32 L CA 2.148 57.039 54.840 0.085 0.000 0.747 32 L CB -0.535 41.550 42.059 0.045 0.000 0.896 32 L HN 0.504 nan 8.230 nan 0.000 0.432 33 E N -1.091 119.148 120.200 0.066 0.000 2.511 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 33 E C 1.467 178.118 176.600 0.086 0.000 1.066 33 E CA 0.335 56.770 56.400 0.059 0.000 0.871 33 E CB 0.120 29.843 29.700 0.037 0.000 0.863 33 E HN 0.512 nan 8.360 nan 0.000 0.520 34 K N -0.597 119.883 120.400 0.134 0.000 2.399 34 K HA 0.092 4.411 4.320 -0.000 0.000 0.196 34 K C 1.973 178.747 176.600 0.291 0.000 1.103 34 K CA 0.319 56.728 56.287 0.205 0.000 0.986 34 K CB 0.663 33.321 32.500 0.263 0.000 0.952 34 K HN 0.046 nan 8.250 nan 0.000 0.541 35 G N 1.017 109.970 108.800 0.255 0.000 2.432 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 35 G C 1.472 176.425 174.900 0.089 0.000 1.135 35 G CA 0.866 46.114 45.100 0.247 0.000 0.767 35 G HN 0.287 nan 8.290 nan 0.000 0.550 36 c N 0.782 119.432 118.600 0.083 0.000 2.411 36 c HA -0.031 4.539 4.570 -0.000 0.000 0.279 36 c C 3.289 177.351 174.090 -0.047 0.000 1.288 36 c CA 1.235 57.585 56.329 0.035 0.000 1.764 36 c CB -0.891 41.657 42.510 0.062 0.000 1.974 36 c HN 0.406 nan 8.230 nan 0.000 0.498 37 S N 0.184 115.818 115.700 -0.110 0.000 2.442 37 S HA -0.051 4.418 4.470 -0.000 0.000 0.236 37 S C 1.018 175.282 174.600 -0.560 0.000 1.007 37 S CA 1.219 59.214 58.200 -0.341 0.000 0.965 37 S CB -0.317 62.594 63.200 -0.482 0.000 0.773 37 S HN 0.695 nan 8.310 nan 0.000 0.504 38 F N 0.426 120.191 119.950 -0.308 0.000 2.695 38 F HA 0.370 4.897 4.527 -0.000 0.000 0.303 38 F C 0.279 175.849 175.800 -0.384 0.000 1.091 38 F CA -0.452 57.279 58.000 -0.448 0.000 1.300 38 F CB -0.023 38.396 39.000 -0.968 0.000 1.071 38 F HN 0.027 nan 8.300 nan 0.000 0.578 39 L N 0.733 121.871 121.223 -0.141 0.000 2.456 39 L HA 0.361 4.701 4.340 -0.000 0.000 0.257 39 L C -1.895 174.970 176.870 -0.008 0.000 1.162 39 L CA -1.981 52.810 54.840 -0.082 0.000 0.808 39 L CB -0.316 41.700 42.059 -0.072 0.000 1.136 39 L HN -0.215 nan 8.230 nan 0.000 0.466 40 P HA -0.019 nan 4.420 nan 0.000 0.266 40 P C 0.059 177.453 177.300 0.157 0.000 1.193 40 P CA 0.003 63.176 63.100 0.122 0.000 0.770 40 P CB 0.479 32.306 31.700 0.212 0.000 0.836 41 D N 3.121 123.563 120.400 0.070 0.000 2.149 41 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 41 D C -0.725 175.592 176.300 0.028 0.000 0.990 41 D CA 1.639 55.657 54.000 0.031 0.000 0.839 41 D CB -1.509 39.290 40.800 -0.002 0.000 0.948 41 D HN 0.329 nan 8.370 nan 0.000 0.460 42 P HA -0.133 nan 4.420 nan 0.000 0.220 42 P C 0.656 177.843 177.300 -0.189 0.000 1.144 42 P CA 1.031 64.060 63.100 -0.118 0.000 0.800 42 P CB -0.154 31.423 31.700 -0.206 0.000 0.772 43 Y N -1.464 118.834 120.300 -0.003 0.000 2.523 43 Y HA -0.006 4.544 4.550 -0.000 0.000 0.279 43 Y C 2.574 178.486 175.900 0.021 0.000 1.139 43 Y CA 0.232 58.338 58.100 0.010 0.000 1.296 43 Y CB -0.481 37.981 38.460 0.003 0.000 1.045 43 Y HN -0.095 nan 8.280 nan 0.000 0.538 44 Q N 1.311 121.185 119.800 0.122 0.000 1.967 44 Q HA -0.236 4.104 4.340 -0.000 0.000 0.210 44 Q C 1.918 177.968 176.000 0.084 0.000 1.005 44 Q CA 2.185 58.033 55.803 0.075 0.000 0.862 44 Q CB -0.024 28.728 28.738 0.023 0.000 0.939 44 Q HN 0.037 nan 8.270 nan 0.000 0.417 45 K N 0.066 120.505 120.400 0.066 0.000 2.155 45 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 45 K C 2.025 178.700 176.600 0.125 0.000 1.052 45 K CA 1.367 57.699 56.287 0.074 0.000 0.948 45 K CB -0.298 32.230 32.500 0.047 0.000 0.728 45 K HN 0.535 nan 8.250 nan 0.000 0.448 46 Q N 0.464 120.352 119.800 0.147 0.000 2.079 46 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 46 Q C 2.300 178.493 176.000 0.321 0.000 0.974 46 Q CA 1.615 57.568 55.803 0.249 0.000 0.840 46 Q CB -0.176 28.688 28.738 0.209 0.000 0.898 46 Q HN 0.330 nan 8.270 nan 0.000 0.430 47 c N 1.127 119.879 118.600 0.253 0.000 2.429 47 c HA -0.135 4.435 4.570 -0.000 0.000 0.277 47 c C 2.088 176.296 174.090 0.196 0.000 1.262 47 c CA 1.211 57.687 56.329 0.245 0.000 1.733 47 c CB -0.973 41.648 42.510 0.185 0.000 2.010 47 c HN 0.605 nan 8.230 nan 0.000 0.483 48 D N -0.212 120.269 120.400 0.135 0.000 2.123 48 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 48 D C 2.143 178.484 176.300 0.068 0.000 0.992 48 D CA 1.413 55.462 54.000 0.082 0.000 0.833 48 D CB -0.625 40.213 40.800 0.063 0.000 0.954 48 D HN 0.715 nan 8.370 nan 0.000 0.455 49 Q N -0.621 119.254 119.800 0.124 0.000 2.046 49 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 49 Q C 2.191 178.180 176.000 -0.019 0.000 0.975 49 Q CA 0.785 56.666 55.803 0.130 0.000 0.836 49 Q CB -0.237 28.674 28.738 0.288 0.000 0.896 49 Q HN 0.231 nan 8.270 nan 0.000 0.428 50 F N 0.740 120.515 119.950 -0.292 0.000 2.091 50 F HA -0.258 4.269 4.527 0.000 0.000 0.299 50 F C 1.875 177.508 175.800 -0.278 0.000 1.103 50 F CA 1.647 59.197 58.000 -0.751 0.000 1.228 50 F CB -0.600 38.007 39.000 -0.655 0.000 0.984 50 F HN -0.076 nan 8.300 nan 0.000 0.477 51 V N 0.687 120.373 119.914 -0.380 0.000 2.343 51 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 51 V C 2.798 178.733 176.094 -0.265 0.000 1.051 51 V CA 1.768 63.843 62.300 -0.375 0.000 1.036 51 V CB -1.648 30.110 31.823 -0.109 0.000 0.654 51 V HN 0.536 nan 8.190 nan 0.000 0.451 52 A N -0.438 122.284 122.820 -0.162 0.000 1.933 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 52 A C 2.183 179.684 177.584 -0.139 0.000 1.175 52 A CA 1.864 53.836 52.037 -0.108 0.000 0.628 52 A CB -0.364 18.607 19.000 -0.047 0.000 0.814 52 A HN 0.641 nan 8.150 nan 0.000 0.444 53 E N -2.243 117.849 120.200 -0.179 0.000 2.170 53 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 53 E C 0.761 177.156 176.600 -0.342 0.000 0.981 53 E CA 0.853 57.130 56.400 -0.205 0.000 0.830 53 E CB -0.042 29.579 29.700 -0.132 0.000 0.775 53 E HN 0.804 nan 8.360 nan 0.000 0.470 54 Y N 0.328 120.355 120.300 -0.454 0.000 2.481 54 Y HA 0.152 4.702 4.550 -0.000 0.000 0.247 54 Y C 1.806 177.505 175.900 -0.335 0.000 1.151 54 Y CA -0.241 57.603 58.100 -0.426 0.000 1.238 54 Y CB 0.535 38.581 38.460 -0.690 0.000 1.179 54 Y HN -0.012 nan 8.280 nan 0.000 0.524 55 E N 1.003 121.098 120.200 -0.175 0.000 2.070 55 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 55 E C -0.784 175.773 176.600 -0.073 0.000 1.004 55 E CA 1.737 58.062 56.400 -0.126 0.000 0.805 55 E CB -0.560 29.078 29.700 -0.105 0.000 0.744 55 E HN 0.323 nan 8.360 nan 0.000 0.451 56 P HA -0.181 nan 4.420 nan 0.000 0.215 56 P C 1.660 178.945 177.300 -0.025 0.000 1.157 56 P CA 1.977 65.050 63.100 -0.045 0.000 0.868 56 P CB -0.193 31.475 31.700 -0.054 0.000 0.788 57 V N -3.284 116.617 119.914 -0.021 0.000 2.626 57 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 57 V C 2.190 178.304 176.094 0.034 0.000 1.067 57 V CA 1.467 63.777 62.300 0.017 0.000 1.081 57 V CB -1.796 30.055 31.823 0.047 0.000 0.686 57 V HN -0.006 nan 8.190 nan 0.000 0.468 58 L N -0.526 120.709 121.223 0.021 0.000 2.017 58 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 58 L C 2.765 179.649 176.870 0.022 0.000 1.073 58 L CA 1.530 56.383 54.840 0.023 0.000 0.745 58 L CB -0.518 41.530 42.059 -0.018 0.000 0.894 58 L HN 0.241 nan 8.230 nan 0.000 0.432 59 I N -0.109 120.465 120.570 0.006 0.000 2.208 59 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 59 I C 2.530 178.658 176.117 0.017 0.000 1.097 59 I CA 1.520 62.825 61.300 0.009 0.000 1.363 59 I CB -1.103 36.897 38.000 -0.001 0.000 1.051 59 I HN 0.293 nan 8.210 nan 0.000 0.413 60 E N 0.697 120.907 120.200 0.018 0.000 2.107 60 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 60 E C 2.219 178.841 176.600 0.038 0.000 0.982 60 E CA 0.776 57.190 56.400 0.023 0.000 0.809 60 E CB -0.236 29.475 29.700 0.018 0.000 0.756 60 E HN 0.497 nan 8.360 nan 0.000 0.459 61 I N -0.430 120.169 120.570 0.047 0.000 2.406 61 I HA -0.152 4.018 4.170 -0.000 0.000 0.249 61 I C 1.700 177.861 176.117 0.074 0.000 1.122 61 I CA 0.646 61.988 61.300 0.070 0.000 1.431 61 I CB 0.119 38.163 38.000 0.073 0.000 1.087 61 I HN 0.105 nan 8.210 nan 0.000 0.424 62 L N 0.365 121.623 121.223 0.057 0.000 2.191 62 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 62 L C 2.499 179.393 176.870 0.039 0.000 1.103 62 L CA 1.131 56.002 54.840 0.052 0.000 0.769 62 L CB -0.675 41.410 42.059 0.043 0.000 0.908 62 L HN 0.326 nan 8.230 nan 0.000 0.438 63 V N -3.623 116.311 119.914 0.033 0.000 2.759 63 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 63 V C 1.816 177.926 176.094 0.026 0.000 1.080 63 V CA 1.556 63.870 62.300 0.023 0.000 1.101 63 V CB -0.431 31.404 31.823 0.019 0.000 0.698 63 V HN 0.473 nan 8.190 nan 0.000 0.477 64 E N -0.234 119.990 120.200 0.040 0.000 2.244 64 E HA 0.394 4.744 4.350 -0.000 0.000 0.196 64 E C 0.271 176.895 176.600 0.040 0.000 0.939 64 E CA 0.718 57.142 56.400 0.040 0.000 0.884 64 E CB 1.517 31.250 29.700 0.055 0.000 0.850 64 E HN 0.433 nan 8.360 nan 0.000 0.481 65 V N 0.507 120.461 119.914 0.068 0.000 2.969 65 V HA 0.260 4.380 4.120 -0.000 0.000 0.304 65 V C -1.027 175.122 176.094 0.091 0.000 1.192 65 V CA -0.446 61.898 62.300 0.075 0.000 0.962 65 V CB 1.905 33.793 31.823 0.108 0.000 1.045 65 V HN 0.117 nan 8.190 nan 0.000 0.428 66 M N 3.172 122.810 119.600 0.064 0.000 2.416 66 M HA 0.312 4.792 4.480 -0.000 0.000 0.337 66 M C 0.015 176.351 176.300 0.060 0.000 1.074 66 M CA -0.225 55.108 55.300 0.056 0.000 0.968 66 M CB 0.510 33.123 32.600 0.022 0.000 1.472 66 M HN 0.808 nan 8.290 nan 0.000 0.539 67 D N 1.924 122.376 120.400 0.087 0.000 2.382 67 D HA 0.056 4.696 4.640 -0.000 0.000 0.259 67 D C -1.704 174.659 176.300 0.105 0.000 1.224 67 D CA -1.230 52.824 54.000 0.089 0.000 0.894 67 D CB 1.269 42.129 40.800 0.101 0.000 1.127 67 D HN -0.039 nan 8.370 nan 0.000 0.487 68 P HA -0.166 nan 4.420 nan 0.000 0.214 68 P C 1.222 178.542 177.300 0.033 0.000 1.163 68 P CA 0.978 64.099 63.100 0.035 0.000 0.889 68 P CB 0.187 31.892 31.700 0.009 0.000 0.790 69 S N -1.546 114.184 115.700 0.050 0.000 2.356 69 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 69 S C 1.675 176.318 174.600 0.072 0.000 1.032 69 S CA 1.146 59.375 58.200 0.048 0.000 1.005 69 S CB -1.106 62.129 63.200 0.058 0.000 0.867 69 S HN 0.126 nan 8.310 nan 0.000 0.449 70 F N 2.027 121.977 119.950 0.001 0.000 2.163 70 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 70 F C 2.123 177.933 175.800 0.017 0.000 1.094 70 F CA 0.851 58.856 58.000 0.009 0.000 1.290 70 F CB -0.526 38.480 39.000 0.009 0.000 1.017 70 F HN -0.060 nan 8.300 nan 0.000 0.483 71 V N -0.260 119.656 119.914 0.002 0.000 2.287 71 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 71 V C 2.605 178.623 176.094 -0.127 0.000 1.053 71 V CA 2.077 64.337 62.300 -0.065 0.000 1.027 71 V CB -1.024 30.839 31.823 0.066 0.000 0.646 71 V HN 0.588 nan 8.190 nan 0.000 0.447 72 c N -0.740 117.809 118.600 -0.085 0.000 2.425 72 c HA -0.097 4.473 4.570 -0.000 0.000 0.277 72 c C 2.599 176.623 174.090 -0.109 0.000 1.280 72 c CA 0.845 57.120 56.329 -0.091 0.000 1.744 72 c CB -1.056 41.391 42.510 -0.105 0.000 1.989 72 c HN 0.610 nan 8.230 nan 0.000 0.491 73 L N 1.874 123.006 121.223 -0.152 0.000 1.976 73 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 73 L C 2.514 179.261 176.870 -0.205 0.000 1.071 73 L CA 2.183 56.928 54.840 -0.159 0.000 0.746 73 L CB -0.745 41.218 42.059 -0.160 0.000 0.890 73 L HN 0.154 nan 8.230 nan 0.000 0.432 74 K N 0.442 120.599 120.400 -0.406 0.000 2.097 74 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 74 K C 1.936 178.461 176.600 -0.124 0.000 1.049 74 K CA 2.196 58.270 56.287 -0.356 0.000 0.933 74 K CB -0.769 31.355 32.500 -0.626 0.000 0.717 74 K HN 0.668 nan 8.250 nan 0.000 0.442 75 I N -3.740 116.795 120.570 -0.058 0.000 3.291 75 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 75 I C 1.079 177.315 176.117 0.199 0.000 1.294 75 I CA 0.731 62.089 61.300 0.096 0.000 1.428 75 I CB -0.266 37.837 38.000 0.173 0.000 1.070 75 I HN 0.251 nan 8.210 nan 0.000 0.478 76 G N 1.079 109.942 108.800 0.105 0.000 2.141 76 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 76 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 76 G C 0.980 175.990 174.900 0.184 0.000 0.982 76 G CA 0.352 45.536 45.100 0.141 0.000 0.662 76 G HN 0.699 nan 8.290 nan 0.000 0.527 77 A N -1.177 121.702 122.820 0.099 0.000 1.970 77 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 77 A C 1.442 179.032 177.584 0.010 0.000 1.170 77 A CA 1.722 53.769 52.037 0.017 0.000 0.645 77 A CB -0.024 18.840 19.000 -0.226 0.000 0.816 77 A HN 1.037 nan 8.150 nan 0.000 0.447 78 c N 0.626 119.216 118.600 -0.017 0.000 2.435 78 c HA 0.612 5.182 4.570 -0.000 0.000 0.333 78 c C -2.191 171.897 174.090 -0.003 0.000 1.202 78 c CA -1.423 54.895 56.329 -0.019 0.000 1.830 78 c CB 1.379 43.864 42.510 -0.042 0.000 2.326 78 c HN 0.423 nan 8.230 nan 0.000 0.507 79 P HA 0.465 nan 4.420 nan 0.000 0.273 79 P C -0.302 177.003 177.300 0.009 0.000 1.250 79 P CA 0.449 63.550 63.100 0.001 0.000 0.793 79 P CB 1.016 32.718 31.700 0.003 0.000 1.011 80 S N 0.000 115.700 115.700 -0.001 0.000 2.498 80 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 80 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 80 S CB 0.000 63.207 63.200 0.012 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517