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 3abk_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 3.193 126.012 122.820 -0.002 0.000 2.583 3 A HA 0.518 4.838 4.320 0.000 0.000 0.231 3 A C 0.186 177.768 177.584 -0.003 0.000 1.065 3 A CA 0.139 52.175 52.037 -0.003 0.000 0.760 3 A CB -0.239 18.760 19.000 -0.002 0.000 1.001 3 A HN 0.853 nan 8.150 nan 0.000 0.509 4 L N 1.344 122.565 121.223 -0.003 0.000 2.289 4 L HA 0.512 4.852 4.340 0.000 0.000 0.285 4 L C 0.895 177.763 176.870 -0.004 0.000 1.049 4 L CA -0.395 54.443 54.840 -0.004 0.000 0.804 4 L CB 1.346 43.403 42.059 -0.004 0.000 1.195 4 L HN 0.860 nan 8.230 nan 0.000 0.428 5 A N 3.687 126.504 122.820 -0.005 0.000 2.386 5 A HA 0.188 4.508 4.320 0.000 0.000 0.248 5 A C 0.036 177.617 177.584 -0.005 0.000 1.082 5 A CA -0.299 51.735 52.037 -0.005 0.000 0.789 5 A CB 0.263 19.260 19.000 -0.005 0.000 1.025 5 A HN 0.734 nan 8.150 nan 0.000 0.490 6 K N 1.885 122.282 120.400 -0.005 0.000 2.379 6 K HA 0.334 4.654 4.320 0.000 0.000 0.284 6 K C -2.099 174.497 176.600 -0.006 0.000 1.044 6 K CA -1.018 55.266 56.287 -0.005 0.000 0.974 6 K CB 0.347 32.844 32.500 -0.004 0.000 0.962 6 K HN 0.639 nan 8.250 nan 0.000 0.474 7 P HA 0.133 nan 4.420 nan 0.000 0.286 7 P C -1.174 176.121 177.300 -0.009 0.000 1.292 7 P CA -0.772 62.322 63.100 -0.009 0.000 0.842 7 P CB 0.819 32.512 31.700 -0.011 0.000 1.207 8 Q N 0.566 120.360 119.800 -0.011 0.000 2.263 8 Q HA 0.065 4.405 4.340 0.000 0.000 0.289 8 Q C 0.355 176.349 176.000 -0.010 0.000 1.061 8 Q CA 0.942 56.739 55.803 -0.010 0.000 0.927 8 Q CB 0.629 29.359 28.738 -0.013 0.000 1.154 8 Q HN 0.473 nan 8.270 nan 0.000 0.378 9 M N 2.763 122.358 119.600 -0.007 0.000 2.279 9 M HA 0.161 4.641 4.480 0.000 0.000 0.306 9 M C -0.081 176.216 176.300 -0.004 0.000 0.965 9 M CA 0.279 55.575 55.300 -0.006 0.000 1.038 9 M CB 0.854 33.451 32.600 -0.005 0.000 1.636 9 M HN 0.264 nan 8.290 nan 0.000 0.574 10 R N -0.299 120.199 120.500 -0.003 0.000 2.778 10 R HA 0.617 4.957 4.340 0.000 0.000 0.277 10 R C 0.672 176.973 176.300 0.001 0.000 0.977 10 R CA -0.353 55.746 56.100 -0.001 0.000 0.950 10 R CB 0.966 31.266 30.300 -0.000 0.000 1.165 10 R HN 0.209 nan 8.270 nan 0.000 0.474 11 G N 1.384 110.186 108.800 0.003 0.000 2.283 11 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 11 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 11 G C 0.547 175.453 174.900 0.009 0.000 1.029 11 G CA 0.394 45.498 45.100 0.007 0.000 0.840 11 G HN 0.568 nan 8.290 nan 0.000 0.505 12 L N -1.414 119.811 121.223 0.004 0.000 2.141 12 L HA 0.005 4.345 4.340 0.000 0.000 0.209 12 L C 2.799 179.677 176.870 0.013 0.000 1.094 12 L CA 1.324 56.165 54.840 0.003 0.000 0.763 12 L CB -0.391 41.666 42.059 -0.004 0.000 0.908 12 L HN 0.402 nan 8.230 nan 0.000 0.437 13 L N 0.214 121.446 121.223 0.015 0.000 2.044 13 L HA -0.076 4.264 4.340 0.000 0.000 0.205 13 L C 2.689 179.582 176.870 0.038 0.000 1.075 13 L CA 1.856 56.710 54.840 0.023 0.000 0.747 13 L CB -0.593 41.475 42.059 0.015 0.000 0.903 13 L HN 0.123 nan 8.230 nan 0.000 0.435 14 A N -0.414 122.425 122.820 0.032 0.000 1.940 14 A HA -0.259 4.061 4.320 0.000 0.000 0.219 14 A C 2.542 180.160 177.584 0.056 0.000 1.176 14 A CA 1.892 53.953 52.037 0.039 0.000 0.631 14 A CB -0.712 18.304 19.000 0.027 0.000 0.814 14 A HN 0.499 nan 8.150 nan 0.000 0.446 15 R N -0.350 120.180 120.500 0.050 0.000 2.073 15 R HA -0.102 4.238 4.340 0.000 0.000 0.229 15 R C 2.440 178.804 176.300 0.106 0.000 1.120 15 R CA 1.475 57.610 56.100 0.059 0.000 0.967 15 R CB -0.347 29.967 30.300 0.023 0.000 0.862 15 R HN 0.603 nan 8.270 nan 0.000 0.436 16 R N 0.562 121.124 120.500 0.103 0.000 2.081 16 R HA -0.152 4.188 4.340 0.000 0.000 0.235 16 R C 2.362 178.859 176.300 0.330 0.000 1.131 16 R CA 1.412 57.630 56.100 0.197 0.000 0.960 16 R CB -0.361 30.019 30.300 0.132 0.000 0.856 16 R HN 0.231 nan 8.270 nan 0.000 0.436 17 L N 1.241 122.581 121.223 0.194 0.000 1.976 17 L HA -0.131 4.209 4.340 0.000 0.000 0.209 17 L C 2.538 179.515 176.870 0.177 0.000 1.071 17 L CA 1.851 56.793 54.840 0.171 0.000 0.746 17 L CB -0.677 41.436 42.059 0.091 0.000 0.890 17 L HN 0.115 nan 8.230 nan 0.000 0.432 18 R N -1.426 119.154 120.500 0.133 0.000 2.119 18 R HA -0.285 4.055 4.340 0.000 0.000 0.246 18 R C 2.376 178.747 176.300 0.119 0.000 1.146 18 R CA 2.376 58.535 56.100 0.099 0.000 0.962 18 R CB -0.678 29.670 30.300 0.080 0.000 0.863 18 R HN 0.499 nan 8.270 nan 0.000 0.442 19 F N 0.182 120.130 119.950 -0.004 0.000 2.075 19 F HA -0.220 4.307 4.527 0.000 0.000 0.297 19 F C 1.943 177.658 175.800 -0.141 0.000 1.113 19 F CA 2.121 60.060 58.000 -0.101 0.000 1.218 19 F CB -0.202 38.694 39.000 -0.173 0.000 0.984 19 F HN 0.153 nan 8.300 nan 0.000 0.472 20 H N -0.606 118.558 119.070 0.155 0.000 2.462 20 H HA -0.053 4.503 4.556 0.000 0.000 0.292 20 H C 2.227 177.553 175.328 -0.004 0.000 1.049 20 H CA 1.287 57.368 56.048 0.055 0.000 1.334 20 H CB -0.003 29.848 29.762 0.149 0.000 1.404 20 H HN 0.198 nan 8.280 nan 0.000 0.544 21 I N -0.055 120.582 120.570 0.111 0.000 2.163 21 I HA -0.207 3.963 4.170 0.000 0.000 0.240 21 I C 2.228 178.367 176.117 0.036 0.000 1.081 21 I CA 0.852 62.194 61.300 0.069 0.000 1.353 21 I CB -0.819 37.212 38.000 0.051 0.000 1.054 21 I HN 0.134 nan 8.210 nan 0.000 0.407 22 V N 1.403 121.298 119.914 -0.031 0.000 2.252 22 V HA -0.280 3.840 4.120 0.000 0.000 0.249 22 V C 2.663 178.738 176.094 -0.032 0.000 1.056 22 V CA 2.313 64.581 62.300 -0.054 0.000 1.022 22 V CB -1.544 30.198 31.823 -0.135 0.000 0.641 22 V HN 0.541 nan 8.190 nan 0.000 0.445 23 G N -0.983 107.701 108.800 -0.193 0.000 2.432 23 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 23 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 23 G C 1.722 176.605 174.900 -0.028 0.000 1.135 23 G CA 1.034 46.026 45.100 -0.180 0.000 0.767 23 G HN 0.645 nan 8.290 nan 0.000 0.550 24 A N 0.547 123.384 122.820 0.028 0.000 1.898 24 A HA 0.100 4.420 4.320 0.000 0.000 0.216 24 A C 2.127 179.764 177.584 0.087 0.000 1.181 24 A CA 1.466 53.536 52.037 0.055 0.000 0.620 24 A CB -0.532 18.509 19.000 0.068 0.000 0.819 24 A HN 0.460 nan 8.150 nan 0.000 0.442 25 F N 0.146 120.077 119.950 -0.031 0.000 2.095 25 F HA -0.252 4.275 4.527 0.000 0.000 0.298 25 F C 2.110 177.904 175.800 -0.010 0.000 1.104 25 F CA 2.188 60.177 58.000 -0.018 0.000 1.232 25 F CB -0.259 38.728 39.000 -0.022 0.000 0.987 25 F HN 0.127 nan 8.300 nan 0.000 0.475 26 M N 0.673 120.263 119.600 -0.017 0.000 2.110 26 M HA -0.226 4.254 4.480 0.000 0.000 0.257 26 M C 2.253 178.476 176.300 -0.128 0.000 1.071 26 M CA 1.653 56.886 55.300 -0.112 0.000 1.096 26 M CB -1.654 30.932 32.600 -0.023 0.000 1.300 26 M HN 0.122 nan 8.290 nan 0.000 0.411 27 V N -0.665 119.213 119.914 -0.061 0.000 2.407 27 V HA -0.258 3.862 4.120 0.000 0.000 0.248 27 V C 2.415 178.504 176.094 -0.008 0.000 1.055 27 V CA 1.876 64.162 62.300 -0.024 0.000 1.049 27 V CB -0.898 30.919 31.823 -0.011 0.000 0.662 27 V HN 0.458 nan 8.190 nan 0.000 0.455 28 S N -0.130 115.532 115.700 -0.064 0.000 2.368 28 S HA -0.139 4.331 4.470 0.000 0.000 0.225 28 S C 1.845 176.416 174.600 -0.049 0.000 1.030 28 S CA 1.265 59.440 58.200 -0.043 0.000 0.999 28 S CB -0.296 62.850 63.200 -0.090 0.000 0.844 28 S HN 0.323 nan 8.310 nan 0.000 0.459 29 L N 1.664 122.754 121.223 -0.223 0.000 1.976 29 L HA 0.010 4.350 4.340 0.000 0.000 0.209 29 L C 2.688 179.532 176.870 -0.043 0.000 1.071 29 L CA 1.997 56.724 54.840 -0.190 0.000 0.746 29 L CB -1.871 39.995 42.059 -0.322 0.000 0.890 29 L HN 0.366 nan 8.230 nan 0.000 0.432 30 G N -0.985 107.800 108.800 -0.024 0.000 2.599 30 G HA2 -0.417 3.543 3.960 0.000 0.000 0.219 30 G HA3 -0.417 3.543 3.960 0.000 0.000 0.219 30 G C 1.715 176.700 174.900 0.142 0.000 1.193 30 G CA 1.289 46.416 45.100 0.045 0.000 0.778 30 G HN 0.401 nan 8.290 nan 0.000 0.589 31 F N 2.469 122.446 119.950 0.046 0.000 2.134 31 F HA 0.081 4.608 4.527 0.000 0.000 0.299 31 F C 2.806 178.747 175.800 0.235 0.000 1.097 31 F CA 1.488 59.580 58.000 0.153 0.000 1.264 31 F CB -0.289 38.760 39.000 0.081 0.000 1.001 31 F HN 0.248 nan 8.300 nan 0.000 0.479 32 A N -0.291 122.588 122.820 0.097 0.000 1.908 32 A HA -0.198 4.122 4.320 0.000 0.000 0.218 32 A C 2.207 179.788 177.584 -0.004 0.000 1.181 32 A CA 2.368 54.401 52.037 -0.007 0.000 0.627 32 A CB -1.490 17.529 19.000 0.032 0.000 0.818 32 A HN 0.460 nan 8.150 nan 0.000 0.445 33 T N -0.844 113.733 114.554 0.039 0.000 2.674 33 T HA -0.141 4.209 4.350 0.000 0.000 0.265 33 T C 1.609 176.371 174.700 0.104 0.000 1.039 33 T CA 1.668 63.803 62.100 0.058 0.000 1.150 33 T CB -0.441 68.454 68.868 0.045 0.000 0.864 33 T HN 0.535 nan 8.240 nan 0.000 0.427 34 F N 0.789 120.725 119.950 -0.024 0.000 2.091 34 F HA -0.203 4.324 4.527 0.000 0.000 0.299 34 F C 2.105 177.912 175.800 0.013 0.000 1.103 34 F CA 1.365 59.384 58.000 0.032 0.000 1.228 34 F CB -0.623 38.367 39.000 -0.016 0.000 0.984 34 F HN 0.282 nan 8.300 nan 0.000 0.477 35 Y N 0.585 120.587 120.300 -0.497 0.000 2.286 35 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 35 Y C 2.445 178.105 175.900 -0.400 0.000 1.124 35 Y CA 1.633 59.328 58.100 -0.676 0.000 1.178 35 Y CB -0.350 37.632 38.460 -0.798 0.000 1.010 35 Y HN 0.013 nan 8.280 nan 0.000 0.536 36 K N -0.223 120.167 120.400 -0.017 0.000 2.063 36 K HA -0.207 4.113 4.320 0.000 0.000 0.208 36 K C 1.865 178.395 176.600 -0.115 0.000 1.048 36 K CA 1.966 58.237 56.287 -0.027 0.000 0.928 36 K CB -0.463 32.062 32.500 0.042 0.000 0.713 36 K HN 0.458 nan 8.250 nan 0.000 0.442 37 F N 0.023 119.827 119.950 -0.243 0.000 2.187 37 F HA 0.036 4.563 4.527 0.000 0.000 0.295 37 F C 1.710 177.305 175.800 -0.342 0.000 1.091 37 F CA 1.178 59.039 58.000 -0.232 0.000 1.308 37 F CB -0.160 38.746 39.000 -0.157 0.000 1.030 37 F HN -0.064 nan 8.300 nan 0.000 0.487 38 A N -0.678 121.620 122.820 -0.869 0.000 2.132 38 A HA 0.274 4.594 4.320 0.000 0.000 0.213 38 A C 1.722 178.842 177.584 -0.773 0.000 1.154 38 A CA 1.278 52.698 52.037 -1.029 0.000 0.753 38 A CB -0.432 17.903 19.000 -1.109 0.000 0.826 38 A HN 0.312 nan 8.150 nan 0.000 0.469 39 V N -2.082 117.367 119.914 -0.775 0.000 3.278 39 V HA 0.193 4.313 4.120 0.000 0.000 0.215 39 V C 2.617 178.431 176.094 -0.467 0.000 1.287 39 V CA 0.815 62.709 62.300 -0.677 0.000 1.302 39 V CB -0.628 30.517 31.823 -1.130 0.000 1.228 39 V HN 0.376 nan 8.190 nan 0.000 0.523 40 A N -0.051 122.504 122.820 -0.442 0.000 1.841 40 A HA -0.138 4.182 4.320 0.000 0.000 0.214 40 A C 1.998 179.492 177.584 -0.150 0.000 1.195 40 A CA 1.716 53.632 52.037 -0.201 0.000 0.611 40 A CB -0.488 18.475 19.000 -0.062 0.000 0.835 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 E N -0.086 120.020 120.200 -0.155 0.000 2.153 41 E HA -0.170 4.180 4.350 0.000 0.000 0.194 41 E C 1.922 178.435 176.600 -0.146 0.000 0.988 41 E CA 1.133 57.466 56.400 -0.113 0.000 0.811 41 E CB -0.308 29.347 29.700 -0.076 0.000 0.746 41 E HN 0.686 nan 8.360 nan 0.000 0.466 42 K N 0.850 121.098 120.400 -0.252 0.000 2.063 42 K HA -0.206 4.114 4.320 0.000 0.000 0.208 42 K C 2.248 178.778 176.600 -0.117 0.000 1.048 42 K CA 1.478 57.622 56.287 -0.239 0.000 0.928 42 K CB 0.012 32.304 32.500 -0.348 0.000 0.713 42 K HN -0.091 nan 8.250 nan 0.000 0.442 43 R N 0.948 121.395 120.500 -0.087 0.000 2.070 43 R HA -0.111 4.229 4.340 0.000 0.000 0.233 43 R C 2.166 178.544 176.300 0.130 0.000 1.137 43 R CA 1.925 58.046 56.100 0.035 0.000 0.945 43 R CB -0.034 30.266 30.300 0.000 0.000 0.845 43 R HN 0.081 nan 8.270 nan 0.000 0.430 44 K N 0.304 120.730 120.400 0.043 0.000 2.059 44 K HA -0.265 4.055 4.320 0.000 0.000 0.212 44 K C 2.151 178.806 176.600 0.092 0.000 1.050 44 K CA 2.215 58.539 56.287 0.062 0.000 0.927 44 K CB -0.177 32.331 32.500 0.014 0.000 0.714 44 K HN 0.124 nan 8.250 nan 0.000 0.447 45 K N 0.397 120.821 120.400 0.039 0.000 2.057 45 K HA -0.116 4.204 4.320 0.000 0.000 0.206 45 K C 2.116 178.739 176.600 0.038 0.000 1.050 45 K CA 1.133 57.439 56.287 0.031 0.000 0.935 45 K CB -0.105 32.389 32.500 -0.010 0.000 0.715 45 K HN 0.165 nan 8.250 nan 0.000 0.439 46 A N 0.638 123.466 122.820 0.014 0.000 1.859 46 A HA -0.212 4.108 4.320 0.000 0.000 0.217 46 A C 2.006 179.549 177.584 -0.069 0.000 1.198 46 A CA 1.710 53.716 52.037 -0.051 0.000 0.629 46 A CB -1.138 17.794 19.000 -0.113 0.000 0.830 46 A HN 0.449 nan 8.150 nan 0.000 0.446 47 Y N -0.187 120.125 120.300 0.021 0.000 2.145 47 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 47 Y C 2.999 179.029 175.900 0.216 0.000 1.145 47 Y CA 1.168 59.331 58.100 0.106 0.000 1.148 47 Y CB -0.709 37.811 38.460 0.100 0.000 0.981 47 Y HN 0.343 nan 8.280 nan 0.000 0.507 48 A N 0.307 123.286 122.820 0.265 0.000 1.865 48 A HA -0.244 4.076 4.320 0.000 0.000 0.217 48 A C 1.917 179.602 177.584 0.168 0.000 1.191 48 A CA 2.299 54.458 52.037 0.202 0.000 0.623 48 A CB -0.918 18.157 19.000 0.124 0.000 0.826 48 A HN 0.395 nan 8.150 nan 0.000 0.444 49 D N -1.292 119.174 120.400 0.109 0.000 2.097 49 D HA -0.125 4.515 4.640 0.000 0.000 0.195 49 D C 1.642 177.975 176.300 0.055 0.000 0.989 49 D CA 1.284 55.322 54.000 0.064 0.000 0.827 49 D CB -0.513 40.306 40.800 0.031 0.000 0.966 49 D HN 0.470 nan 8.370 nan 0.000 0.456 50 F N 0.162 120.033 119.950 -0.132 0.000 2.065 50 F HA -0.277 4.250 4.527 0.000 0.000 0.298 50 F C 1.944 177.592 175.800 -0.252 0.000 1.112 50 F CA 1.568 59.398 58.000 -0.283 0.000 1.212 50 F CB -0.340 38.334 39.000 -0.543 0.000 0.975 50 F HN 0.008 nan 8.300 nan 0.000 0.476 51 Y N -0.387 120.041 120.300 0.214 0.000 2.544 51 Y HA 0.011 4.561 4.550 0.000 0.000 0.286 51 Y C 2.463 178.429 175.900 0.111 0.000 1.141 51 Y CA 0.615 58.814 58.100 0.165 0.000 1.299 51 Y CB -0.371 38.206 38.460 0.195 0.000 1.030 51 Y HN 0.016 nan 8.280 nan 0.000 0.543 52 R N 0.903 121.507 120.500 0.173 0.000 2.083 52 R HA -0.144 4.196 4.340 0.000 0.000 0.237 52 R C 0.492 176.845 176.300 0.088 0.000 1.137 52 R CA 1.858 58.030 56.100 0.120 0.000 0.951 52 R CB -0.058 30.286 30.300 0.073 0.000 0.851 52 R HN 0.212 nan 8.270 nan 0.000 0.434 53 N N -0.079 118.648 118.700 0.045 0.000 2.328 53 N HA -0.032 4.708 4.740 0.000 0.000 0.247 53 N C -1.176 174.341 175.510 0.011 0.000 1.165 53 N CA -0.185 52.875 53.050 0.017 0.000 0.873 53 N CB 0.475 38.950 38.487 -0.019 0.000 1.125 53 N HN 0.175 nan 8.380 nan 0.000 0.513 54 Y N 1.985 122.233 120.300 -0.086 0.000 2.411 54 Y HA 0.138 4.688 4.550 0.000 0.000 0.333 54 Y C -0.033 175.844 175.900 -0.039 0.000 1.186 54 Y CA -0.308 57.703 58.100 -0.148 0.000 1.381 54 Y CB 0.595 39.020 38.460 -0.059 0.000 1.273 54 Y HN -0.047 nan 8.280 nan 0.000 0.546 55 D N 3.519 123.540 120.400 -0.631 0.000 2.454 55 D HA 0.144 4.784 4.640 0.000 0.000 0.247 55 D C 0.477 176.316 176.300 -0.769 0.000 1.129 55 D CA -0.013 53.671 54.000 -0.527 0.000 0.877 55 D CB 1.083 41.734 40.800 -0.249 0.000 1.082 55 D HN 0.653 nan 8.370 nan 0.000 0.537 56 S N 3.549 118.837 115.700 -0.687 0.000 2.402 56 S HA -0.151 4.319 4.470 0.000 0.000 0.229 56 S C 1.890 176.444 174.600 -0.078 0.000 1.021 56 S CA 0.343 58.305 58.200 -0.396 0.000 0.974 56 S CB -0.100 63.096 63.200 -0.006 0.000 0.800 56 S HN 0.437 nan 8.310 nan 0.000 0.484 57 M N 1.904 121.466 119.600 -0.064 0.000 2.132 57 M HA 0.036 4.516 4.480 0.000 0.000 0.263 57 M C 2.364 178.728 176.300 0.106 0.000 1.065 57 M CA 1.563 56.898 55.300 0.059 0.000 1.122 57 M CB -1.063 31.550 32.600 0.021 0.000 1.365 57 M HN 0.477 nan 8.290 nan 0.000 0.411 58 K N 0.229 120.625 120.400 -0.006 0.000 2.026 58 K HA -0.230 4.090 4.320 0.000 0.000 0.208 58 K C 1.706 178.320 176.600 0.024 0.000 1.048 58 K CA 1.934 58.219 56.287 -0.005 0.000 0.929 58 K CB -0.146 32.316 32.500 -0.064 0.000 0.713 58 K HN 0.093 nan 8.250 nan 0.000 0.439 59 D N 0.144 120.551 120.400 0.012 0.000 2.116 59 D HA -0.227 4.413 4.640 0.000 0.000 0.193 59 D C 1.746 178.166 176.300 0.201 0.000 0.998 59 D CA 1.263 55.334 54.000 0.118 0.000 0.836 59 D CB -0.286 40.639 40.800 0.209 0.000 0.951 59 D HN 0.316 nan 8.370 nan 0.000 0.449 60 F N 1.152 121.175 119.950 0.122 0.000 2.161 60 F HA -0.152 4.375 4.527 0.000 0.000 0.300 60 F C 2.087 178.011 175.800 0.207 0.000 1.089 60 F CA 1.330 59.454 58.000 0.206 0.000 1.282 60 F CB 0.052 39.113 39.000 0.102 0.000 1.010 60 F HN -0.104 nan 8.300 nan 0.000 0.485 61 E N 0.663 120.827 120.200 -0.060 0.000 2.107 61 E HA -0.176 4.174 4.350 0.000 0.000 0.191 61 E C 2.090 178.588 176.600 -0.170 0.000 0.982 61 E CA 1.402 57.684 56.400 -0.196 0.000 0.809 61 E CB -0.379 29.317 29.700 -0.007 0.000 0.756 61 E HN 0.651 nan 8.360 nan 0.000 0.459 62 E N 0.145 120.297 120.200 -0.079 0.000 2.150 62 E HA -0.084 4.266 4.350 0.000 0.000 0.193 62 E C 2.095 178.630 176.600 -0.107 0.000 0.985 62 E CA 0.817 57.175 56.400 -0.070 0.000 0.814 62 E CB -0.049 29.634 29.700 -0.028 0.000 0.752 62 E HN 0.209 nan 8.360 nan 0.000 0.466 63 M N -0.023 119.510 119.600 -0.111 0.000 2.193 63 M HA -0.078 4.402 4.480 0.000 0.000 0.265 63 M C 2.453 178.560 176.300 -0.322 0.000 1.071 63 M CA 0.983 56.151 55.300 -0.220 0.000 1.140 63 M CB -0.089 32.405 32.600 -0.178 0.000 1.369 63 M HN -0.025 nan 8.290 nan 0.000 0.423 64 R N 1.159 121.521 120.500 -0.230 0.000 2.094 64 R HA -0.190 4.150 4.340 0.000 0.000 0.239 64 R C 1.868 178.088 176.300 -0.133 0.000 1.137 64 R CA 1.878 57.891 56.100 -0.145 0.000 0.943 64 R CB -0.094 29.932 30.300 -0.456 0.000 0.850 64 R HN 0.246 nan 8.270 nan 0.000 0.433 65 K N -0.403 119.909 120.400 -0.147 0.000 2.283 65 K HA -0.043 4.277 4.320 0.000 0.000 0.202 65 K C 1.726 178.271 176.600 -0.091 0.000 1.048 65 K CA 1.018 57.248 56.287 -0.095 0.000 0.948 65 K CB 0.061 32.514 32.500 -0.080 0.000 0.742 65 K HN 0.272 nan 8.250 nan 0.000 0.458 66 A N 0.457 123.203 122.820 -0.122 0.000 2.235 66 A HA 0.146 4.466 4.320 0.000 0.000 0.208 66 A C 1.336 178.846 177.584 -0.122 0.000 1.172 66 A CA 0.817 52.784 52.037 -0.116 0.000 0.786 66 A CB -0.367 18.555 19.000 -0.130 0.000 0.804 66 A HN 0.387 nan 8.150 nan 0.000 0.479 67 G N -0.047 108.675 108.800 -0.129 0.000 2.137 67 G HA2 -0.292 3.668 3.960 0.000 0.000 0.237 67 G HA3 -0.292 3.668 3.960 0.000 0.000 0.237 67 G C 0.788 175.601 174.900 -0.145 0.000 1.002 67 G CA 0.486 45.529 45.100 -0.096 0.000 0.702 67 G HN 1.280 nan 8.290 nan 0.000 0.515 68 I N -2.728 117.658 120.570 -0.307 0.000 2.761 68 I HA 0.427 4.597 4.170 0.000 0.000 0.261 68 I C 0.974 176.896 176.117 -0.325 0.000 1.198 68 I CA 0.049 61.116 61.300 -0.389 0.000 1.482 68 I CB -0.025 37.648 38.000 -0.545 0.000 1.100 68 I HN 0.097 nan 8.210 nan 0.000 0.445 69 F N 1.341 121.298 119.950 0.012 0.000 2.399 69 F HA 0.345 4.872 4.527 0.000 0.000 0.328 69 F C 1.548 177.371 175.800 0.039 0.000 1.084 69 F CA -0.651 57.376 58.000 0.045 0.000 1.053 69 F CB 1.270 40.320 39.000 0.083 0.000 1.209 69 F HN -0.122 nan 8.300 nan 0.000 0.502 70 Q N 0.437 120.400 119.800 0.271 0.000 2.212 70 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 70 Q C 1.800 177.886 176.000 0.145 0.000 0.950 70 Q CA 1.368 57.266 55.803 0.158 0.000 0.863 70 Q CB 0.077 28.883 28.738 0.114 0.000 0.944 70 Q HN 0.742 nan 8.270 nan 0.000 0.465 71 S N -1.037 114.758 115.700 0.158 0.000 2.556 71 S HA 0.423 4.893 4.470 0.000 0.000 0.216 71 S C 0.412 175.075 174.600 0.105 0.000 0.970 71 S CA -0.137 58.116 58.200 0.089 0.000 0.912 71 S CB 0.804 64.018 63.200 0.023 0.000 0.790 71 S HN 0.194 nan 8.310 nan 0.000 0.504 72 A N 1.203 124.138 122.820 0.193 0.000 2.414 72 A HA 0.727 5.047 4.320 0.000 0.000 0.286 72 A C -0.472 177.239 177.584 0.212 0.000 1.073 72 A CA -0.765 51.401 52.037 0.216 0.000 0.727 72 A CB 1.265 20.454 19.000 0.315 0.000 1.215 72 A HN 0.083 nan 8.150 nan 0.000 0.430 73 K N 0.000 120.478 120.400 0.130 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.337 56.287 0.084 0.000 0.838 73 K CB 0.000 32.536 32.500 0.061 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543