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 2djw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 I N 2.096 122.654 120.570 -0.021 0.000 2.396 2 I HA 0.438 4.604 4.170 -0.006 0.000 0.292 2 I C -0.073 176.015 176.117 -0.049 0.000 0.999 2 I CA -0.494 60.794 61.300 -0.019 0.000 1.310 2 I CB 1.832 39.832 38.000 -0.001 0.000 1.404 2 I HN 0.572 nan 8.210 nan 0.000 0.496 3 T N 5.218 119.733 114.554 -0.064 0.000 2.875 3 T HA 0.693 5.040 4.350 -0.006 0.000 0.284 3 T C -0.233 174.378 174.700 -0.148 0.000 0.995 3 T CA -0.508 61.505 62.100 -0.144 0.000 1.060 3 T CB 1.587 70.347 68.868 -0.180 0.000 0.967 3 T HN 0.718 nan 8.240 nan 0.000 0.476 4 A N 2.224 124.895 122.820 -0.248 0.000 2.475 4 A HA 0.813 5.130 4.320 -0.006 0.000 0.301 4 A C -1.508 175.850 177.584 -0.377 0.000 1.059 4 A CA -0.782 51.153 52.037 -0.171 0.000 0.710 4 A CB 1.045 20.007 19.000 -0.063 0.000 1.288 4 A HN 0.730 nan 8.150 nan 0.000 0.408 5 F N 1.471 121.410 119.950 -0.019 0.000 2.375 5 F HA 0.476 5.001 4.527 -0.003 0.000 0.361 5 F C 0.021 175.791 175.800 -0.050 0.000 1.117 5 F CA -0.584 57.400 58.000 -0.026 0.000 1.037 5 F CB 2.035 41.016 39.000 -0.032 0.000 1.192 5 F HN 0.243 nan 8.300 nan 0.000 0.452 6 V N 5.346 125.296 119.914 0.059 0.000 2.350 6 V HA 0.295 4.412 4.120 -0.006 0.000 0.276 6 V C -0.261 175.814 176.094 -0.033 0.000 1.028 6 V CA -0.655 61.645 62.300 -0.000 0.000 0.860 6 V CB 0.933 32.750 31.823 -0.010 0.000 0.990 6 V HN 0.388 nan 8.190 nan 0.000 0.453 7 L N 6.847 127.973 121.223 -0.163 0.000 2.264 7 L HA 0.551 4.888 4.340 -0.006 0.000 0.289 7 L C -0.279 176.459 176.870 -0.220 0.000 1.044 7 L CA 0.078 54.711 54.840 -0.344 0.000 0.807 7 L CB 1.084 42.606 42.059 -0.895 0.000 1.192 7 L HN 0.482 nan 8.230 nan 0.000 0.425 8 I N 3.601 124.214 120.570 0.071 0.000 2.410 8 I HA 0.415 4.582 4.170 -0.006 0.000 0.286 8 I C 0.147 176.471 176.117 0.344 0.000 1.009 8 I CA -0.478 60.945 61.300 0.205 0.000 1.111 8 I CB 1.402 39.467 38.000 0.108 0.000 1.262 8 I HN 0.451 nan 8.210 nan 0.000 0.443 9 R N 8.278 128.994 120.500 0.361 0.000 2.230 9 R HA 0.457 4.793 4.340 -0.006 0.000 0.337 9 R C -2.584 173.764 176.300 0.080 0.000 1.063 9 R CA -1.479 54.705 56.100 0.139 0.000 0.935 9 R CB 0.835 31.100 30.300 -0.059 0.000 1.121 9 R HN 0.290 nan 8.270 nan 0.000 0.486 10 P HA 0.142 nan 4.420 nan 0.000 0.282 10 P C -1.138 176.175 177.300 0.021 0.000 1.259 10 P CA -0.657 62.468 63.100 0.041 0.000 0.826 10 P CB 0.932 32.657 31.700 0.042 0.000 1.064 11 R N 0.794 121.304 120.500 0.016 0.000 2.583 11 R HA 0.088 4.424 4.340 -0.006 0.000 0.274 11 R C 1.773 178.079 176.300 0.010 0.000 0.998 11 R CA 0.811 56.916 56.100 0.009 0.000 1.081 11 R CB -0.448 29.857 30.300 0.008 0.000 0.940 11 R HN 0.663 nan 8.270 nan 0.000 0.413 12 G N 3.462 112.266 108.800 0.006 0.000 2.469 12 G HA2 -0.343 3.614 3.960 -0.006 0.000 0.220 12 G HA3 -0.343 3.614 3.960 -0.006 0.000 0.220 12 G C 0.875 175.781 174.900 0.010 0.000 1.136 12 G CA 0.842 45.946 45.100 0.007 0.000 0.759 12 G HN 0.871 nan 8.290 nan 0.000 0.562 13 N N 0.084 118.789 118.700 0.008 0.000 2.461 13 N HA 0.011 4.747 4.740 -0.006 0.000 0.188 13 N C 1.506 177.022 175.510 0.010 0.000 1.134 13 N CA 0.179 53.234 53.050 0.008 0.000 0.878 13 N CB -0.075 38.416 38.487 0.006 0.000 0.972 13 N HN 0.169 nan 8.380 nan 0.000 0.456 14 R N 0.253 120.761 120.500 0.012 0.000 2.334 14 R HA 0.238 4.575 4.340 -0.006 0.000 0.212 14 R C 1.733 178.044 176.300 0.018 0.000 0.897 14 R CA -0.133 55.975 56.100 0.014 0.000 1.056 14 R CB -0.428 29.881 30.300 0.015 0.000 1.046 14 R HN 0.068 nan 8.270 nan 0.000 0.513 15 V N 1.647 121.573 119.914 0.020 0.000 2.231 15 V HA -0.350 3.767 4.120 -0.006 0.000 0.250 15 V C 2.379 178.487 176.094 0.023 0.000 1.058 15 V CA 2.060 64.376 62.300 0.027 0.000 1.022 15 V CB -0.411 31.429 31.823 0.029 0.000 0.640 15 V HN 0.331 nan 8.190 nan 0.000 0.445 16 Q N -0.857 118.954 119.800 0.017 0.000 2.016 16 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 16 Q C 2.436 178.440 176.000 0.008 0.000 0.978 16 Q CA 1.712 57.522 55.803 0.013 0.000 0.833 16 Q CB -0.483 28.262 28.738 0.011 0.000 0.895 16 Q HN 0.673 nan 8.270 nan 0.000 0.427 17 A N 1.093 123.918 122.820 0.008 0.000 1.870 17 A HA -0.266 4.051 4.320 -0.006 0.000 0.219 17 A C 2.085 179.672 177.584 0.005 0.000 1.224 17 A CA 1.839 53.879 52.037 0.005 0.000 0.650 17 A CB -1.199 17.805 19.000 0.007 0.000 0.836 17 A HN 0.366 nan 8.150 nan 0.000 0.454 18 L N -0.754 120.475 121.223 0.010 0.000 2.043 18 L HA -0.186 4.150 4.340 -0.006 0.000 0.212 18 L C 2.875 179.750 176.870 0.007 0.000 1.075 18 L CA 1.247 56.095 54.840 0.012 0.000 0.752 18 L CB -1.049 41.023 42.059 0.021 0.000 0.891 18 L HN 0.553 nan 8.230 nan 0.000 0.432 19 G N -0.304 108.501 108.800 0.008 0.000 2.476 19 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.218 19 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.218 19 G C 1.446 176.335 174.900 -0.018 0.000 1.164 19 G CA 0.892 45.991 45.100 -0.001 0.000 0.768 19 G HN 0.444 nan 8.290 nan 0.000 0.560 20 E N 0.436 120.628 120.200 -0.014 0.000 2.107 20 E HA 0.062 4.409 4.350 -0.006 0.000 0.191 20 E C 2.932 179.520 176.600 -0.020 0.000 0.982 20 E CA 0.605 56.993 56.400 -0.020 0.000 0.809 20 E CB -0.160 29.532 29.700 -0.013 0.000 0.756 20 E HN 0.409 nan 8.360 nan 0.000 0.459 21 A N 1.484 124.297 122.820 -0.013 0.000 1.902 21 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 21 A C 2.103 179.678 177.584 -0.015 0.000 1.181 21 A CA 1.089 53.119 52.037 -0.011 0.000 0.623 21 A CB -0.393 18.604 19.000 -0.005 0.000 0.818 21 A HN 0.114 nan 8.150 nan 0.000 0.443 22 I N 0.097 120.657 120.570 -0.016 0.000 2.315 22 I HA -0.186 3.981 4.170 -0.006 0.000 0.248 22 I C 2.793 178.889 176.117 -0.036 0.000 1.117 22 I CA 1.252 62.539 61.300 -0.021 0.000 1.404 22 I CB -1.714 36.276 38.000 -0.016 0.000 1.071 22 I HN 0.343 nan 8.210 nan 0.000 0.419 23 A N 0.339 123.131 122.820 -0.046 0.000 2.125 23 A HA -0.139 4.177 4.320 -0.006 0.000 0.219 23 A C 2.028 179.585 177.584 -0.045 0.000 1.156 23 A CA 1.163 53.164 52.037 -0.059 0.000 0.671 23 A CB -0.339 18.619 19.000 -0.071 0.000 0.794 23 A HN 0.312 nan 8.150 nan 0.000 0.459 24 E N -0.142 120.038 120.200 -0.033 0.000 2.299 24 E HA 0.085 4.431 4.350 -0.006 0.000 0.193 24 E C 0.449 177.034 176.600 -0.025 0.000 0.998 24 E CA 0.007 56.391 56.400 -0.027 0.000 0.851 24 E CB -0.374 29.314 29.700 -0.020 0.000 0.795 24 E HN 0.632 nan 8.360 nan 0.000 0.492 25 L N 3.046 124.253 121.223 -0.026 0.000 2.559 25 L HA -0.024 4.312 4.340 -0.006 0.000 0.274 25 L C -1.152 175.701 176.870 -0.028 0.000 1.205 25 L CA -0.971 53.854 54.840 -0.024 0.000 0.907 25 L CB -0.038 42.007 42.059 -0.024 0.000 1.153 25 L HN -0.073 nan 8.230 nan 0.000 0.490 26 P HA -0.185 nan 4.420 nan 0.000 0.217 26 P C 0.906 178.188 177.300 -0.030 0.000 1.148 26 P CA 1.219 64.304 63.100 -0.025 0.000 0.828 26 P CB 0.226 31.914 31.700 -0.020 0.000 0.783 27 Q N -1.256 118.524 119.800 -0.032 0.000 2.424 27 Q HA 0.069 4.405 4.340 -0.006 0.000 0.204 27 Q C 0.341 176.310 176.000 -0.050 0.000 0.933 27 Q CA 0.291 56.071 55.803 -0.039 0.000 0.929 27 Q CB -0.232 28.484 28.738 -0.036 0.000 1.037 27 Q HN 0.075 nan 8.270 nan 0.000 0.511 28 V N 1.426 121.310 119.914 -0.050 0.000 2.372 28 V HA 0.247 4.364 4.120 -0.006 0.000 0.261 28 V C 0.804 176.858 176.094 -0.066 0.000 1.055 28 V CA 0.202 62.465 62.300 -0.062 0.000 0.930 28 V CB 0.668 32.456 31.823 -0.059 0.000 1.031 28 V HN 0.281 nan 8.190 nan 0.000 0.479 29 A N 4.681 127.459 122.820 -0.070 0.000 1.984 29 A HA 0.210 4.527 4.320 -0.006 0.000 0.214 29 A C 0.767 178.307 177.584 -0.073 0.000 1.173 29 A CA 0.593 52.594 52.037 -0.061 0.000 0.673 29 A CB 0.175 19.144 19.000 -0.051 0.000 0.830 29 A HN 0.749 nan 8.150 nan 0.000 0.453 30 E N -1.727 118.417 120.200 -0.093 0.000 2.343 30 E HA 0.521 4.868 4.350 -0.006 0.000 0.278 30 E C -1.951 174.502 176.600 -0.245 0.000 0.910 30 E CA -0.456 55.834 56.400 -0.183 0.000 0.757 30 E CB 2.651 32.356 29.700 0.008 0.000 1.218 30 E HN 0.093 nan 8.360 nan 0.000 0.435 31 V N 3.256 122.869 119.914 -0.501 0.000 2.851 31 V HA 0.592 4.709 4.120 -0.006 0.000 0.307 31 V C -2.137 173.653 176.094 -0.507 0.000 1.129 31 V CA -0.389 61.718 62.300 -0.322 0.000 0.932 31 V CB 1.310 33.046 31.823 -0.144 0.000 1.024 31 V HN 0.671 nan 8.190 nan 0.000 0.426 32 Y N 2.434 122.750 120.300 0.028 0.000 2.524 32 Y HA 0.566 5.114 4.550 -0.005 0.000 0.347 32 Y C 0.461 176.382 175.900 0.036 0.000 1.005 32 Y CA -0.691 57.428 58.100 0.031 0.000 1.025 32 Y CB 2.507 40.988 38.460 0.036 0.000 1.275 32 Y HN 0.532 nan 8.280 nan 0.000 0.460 33 S N 2.125 117.947 115.700 0.203 0.000 2.505 33 S HA 0.535 5.001 4.470 -0.006 0.000 0.276 33 S C -0.484 174.200 174.600 0.139 0.000 1.274 33 S CA -0.611 57.673 58.200 0.140 0.000 1.053 33 S CB -0.081 63.178 63.200 0.097 0.000 0.919 33 S HN 0.487 nan 8.310 nan 0.000 0.490 34 V N 1.648 121.628 119.914 0.110 0.000 3.040 34 V HA 0.810 4.927 4.120 -0.006 0.000 0.312 34 V C 0.315 176.444 176.094 0.059 0.000 1.115 34 V CA -1.163 61.182 62.300 0.076 0.000 0.998 34 V CB 1.254 33.124 31.823 0.079 0.000 1.042 34 V HN 0.789 nan 8.190 nan 0.000 0.433 35 T N -0.135 114.441 114.554 0.037 0.000 2.748 35 T HA 0.692 5.039 4.350 -0.006 0.000 0.304 35 T C 0.690 175.415 174.700 0.043 0.000 1.041 35 T CA 0.600 62.718 62.100 0.030 0.000 1.033 35 T CB 0.694 69.571 68.868 0.014 0.000 0.995 35 T HN 2.824 nan 8.240 nan 0.000 0.536 36 G N 1.669 110.491 108.800 0.036 0.000 2.466 36 G HA2 0.053 4.009 3.960 -0.006 0.000 0.316 36 G HA3 0.053 4.009 3.960 -0.006 0.000 0.316 36 G C -2.312 172.613 174.900 0.041 0.000 1.270 36 G CA -0.378 44.750 45.100 0.047 0.000 0.982 36 G HN 0.741 nan 8.290 nan 0.000 0.506 37 P HA 0.264 nan 4.420 nan 0.000 0.245 37 P C -0.294 176.903 177.300 -0.171 0.000 1.206 37 P CA 0.787 63.847 63.100 -0.067 0.000 0.781 37 P CB 0.114 31.754 31.700 -0.099 0.000 0.994 38 Y N -0.185 120.127 120.300 0.020 0.000 2.331 38 Y HA 0.191 4.737 4.550 -0.007 0.000 0.334 38 Y C 0.916 176.836 175.900 0.033 0.000 0.960 38 Y CA -0.665 57.452 58.100 0.028 0.000 1.130 38 Y CB 1.500 39.981 38.460 0.035 0.000 1.164 38 Y HN -0.253 nan 8.280 nan 0.000 0.458 39 D N 2.038 122.534 120.400 0.161 0.000 2.224 39 D HA 0.011 4.648 4.640 -0.006 0.000 0.205 39 D C -0.348 176.026 176.300 0.124 0.000 0.965 39 D CA 1.199 55.265 54.000 0.111 0.000 0.852 39 D CB 0.345 41.188 40.800 0.071 0.000 0.947 39 D HN 0.290 nan 8.370 nan 0.000 0.494 40 L N 0.469 121.779 121.223 0.145 0.000 2.362 40 L HA 0.535 4.872 4.340 -0.006 0.000 0.271 40 L C -0.966 175.982 176.870 0.130 0.000 1.002 40 L CA -0.998 53.917 54.840 0.126 0.000 0.818 40 L CB 2.716 44.830 42.059 0.092 0.000 1.298 40 L HN -0.275 nan 8.230 nan 0.000 0.420 41 V N 1.687 121.687 119.914 0.143 0.000 2.540 41 V HA 0.688 4.805 4.120 -0.006 0.000 0.302 41 V C -0.066 176.110 176.094 0.136 0.000 1.035 41 V CA -0.603 61.780 62.300 0.138 0.000 0.873 41 V CB 1.752 33.684 31.823 0.181 0.000 0.992 41 V HN 0.827 nan 8.190 nan 0.000 0.428 42 A N 4.759 127.626 122.820 0.077 0.000 2.271 42 A HA 0.759 5.076 4.320 -0.006 0.000 0.317 42 A C -0.790 176.796 177.584 0.003 0.000 1.245 42 A CA -0.508 51.548 52.037 0.031 0.000 0.857 42 A CB 0.831 19.826 19.000 -0.010 0.000 1.175 42 A HN 0.842 nan 8.150 nan 0.000 0.512 43 L N 4.617 125.835 121.223 -0.009 0.000 2.325 43 L HA 0.476 4.812 4.340 -0.006 0.000 0.284 43 L C -0.508 176.271 176.870 -0.152 0.000 1.089 43 L CA 0.418 55.172 54.840 -0.144 0.000 0.836 43 L CB 0.520 42.539 42.059 -0.066 0.000 1.184 43 L HN 0.412 nan 8.230 nan 0.000 0.444 44 V N 5.823 125.617 119.914 -0.200 0.000 2.667 44 V HA 0.684 4.801 4.120 -0.006 0.000 0.308 44 V C -0.114 175.892 176.094 -0.145 0.000 1.048 44 V CA -0.898 61.320 62.300 -0.136 0.000 0.928 44 V CB 1.838 33.600 31.823 -0.100 0.000 1.004 44 V HN 0.600 nan 8.190 nan 0.000 0.444 45 R N 4.242 124.683 120.500 -0.098 0.000 2.480 45 R HA 0.678 5.015 4.340 -0.006 0.000 0.306 45 R C -1.453 174.813 176.300 -0.057 0.000 0.958 45 R CA -0.522 55.529 56.100 -0.082 0.000 0.861 45 R CB 1.765 32.025 30.300 -0.067 0.000 1.171 45 R HN 0.576 nan 8.270 nan 0.000 0.445 46 L N 2.175 123.369 121.223 -0.048 0.000 2.346 46 L HA 0.424 4.760 4.340 -0.006 0.000 0.276 46 L C 1.381 178.237 176.870 -0.023 0.000 1.006 46 L CA -0.802 54.019 54.840 -0.032 0.000 0.817 46 L CB 2.022 44.065 42.059 -0.027 0.000 1.272 46 L HN 0.414 nan 8.230 nan 0.000 0.421 47 K N 1.251 121.640 120.400 -0.018 0.000 2.057 47 K HA -0.102 4.214 4.320 -0.006 0.000 0.207 47 K C -0.024 176.570 176.600 -0.009 0.000 1.049 47 K CA 1.671 57.950 56.287 -0.013 0.000 0.931 47 K CB 0.171 32.663 32.500 -0.012 0.000 0.714 47 K HN 0.838 nan 8.250 nan 0.000 0.440 48 D N -3.451 116.944 120.400 -0.007 0.000 2.664 48 D HA 0.081 4.718 4.640 -0.006 0.000 0.292 48 D C 0.742 177.041 176.300 -0.000 0.000 1.214 48 D CA -0.367 53.631 54.000 -0.003 0.000 0.932 48 D CB 0.666 41.464 40.800 -0.002 0.000 1.420 48 D HN -0.215 nan 8.370 nan 0.000 0.471 49 V N -0.377 119.540 119.914 0.005 0.000 2.407 49 V HA -0.173 3.943 4.120 -0.006 0.000 0.248 49 V C 1.867 177.963 176.094 0.004 0.000 1.055 49 V CA 1.830 64.135 62.300 0.008 0.000 1.049 49 V CB -1.033 30.797 31.823 0.012 0.000 0.662 49 V HN 0.510 nan 8.190 nan 0.000 0.455 50 E N 0.345 120.546 120.200 0.002 0.000 2.204 50 E HA -0.203 4.143 4.350 -0.006 0.000 0.195 50 E C 2.166 178.765 176.600 -0.001 0.000 0.990 50 E CA 1.014 57.414 56.400 0.000 0.000 0.821 50 E CB -0.296 29.403 29.700 -0.001 0.000 0.750 50 E HN 0.718 nan 8.360 nan 0.000 0.477 51 E N 0.242 120.440 120.200 -0.004 0.000 2.409 51 E HA -0.139 4.208 4.350 -0.006 0.000 0.198 51 E C 1.615 178.211 176.600 -0.007 0.000 1.024 51 E CA 0.199 56.595 56.400 -0.007 0.000 0.861 51 E CB -0.017 29.677 29.700 -0.010 0.000 0.788 51 E HN 0.302 nan 8.360 nan 0.000 0.521 52 L N 0.524 121.745 121.223 -0.004 0.000 2.131 52 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 52 L C 2.061 178.931 176.870 -0.001 0.000 1.092 52 L CA 1.441 56.279 54.840 -0.003 0.000 0.759 52 L CB -0.232 41.829 42.059 0.003 0.000 0.903 52 L HN 0.214 nan 8.230 nan 0.000 0.435 53 D N -0.039 120.361 120.400 0.000 0.000 2.104 53 D HA -0.228 4.408 4.640 -0.006 0.000 0.194 53 D C 1.663 177.963 176.300 -0.001 0.000 0.994 53 D CA 1.488 55.489 54.000 0.001 0.000 0.830 53 D CB 0.137 40.938 40.800 0.001 0.000 0.959 53 D HN 0.285 nan 8.370 nan 0.000 0.452 54 D N -0.149 120.249 120.400 -0.003 0.000 2.149 54 D HA -0.150 4.487 4.640 -0.006 0.000 0.198 54 D C 2.200 178.496 176.300 -0.006 0.000 0.990 54 D CA 1.102 55.099 54.000 -0.005 0.000 0.839 54 D CB -0.554 40.242 40.800 -0.007 0.000 0.948 54 D HN 0.333 nan 8.370 nan 0.000 0.460 55 V N -0.231 119.678 119.914 -0.008 0.000 2.500 55 V HA -0.084 4.033 4.120 -0.006 0.000 0.243 55 V C 1.987 178.078 176.094 -0.006 0.000 1.039 55 V CA 0.913 63.207 62.300 -0.011 0.000 1.053 55 V CB 0.062 31.873 31.823 -0.018 0.000 0.695 55 V HN 0.035 nan 8.190 nan 0.000 0.463 56 V N 0.603 120.516 119.914 -0.002 0.000 2.391 56 V HA -0.068 4.049 4.120 -0.006 0.000 0.237 56 V C 2.698 178.797 176.094 0.007 0.000 1.046 56 V CA 2.303 64.605 62.300 0.004 0.000 1.053 56 V CB -0.838 30.989 31.823 0.006 0.000 0.704 56 V HN 0.565 nan 8.190 nan 0.000 0.475 57 T N -0.164 114.394 114.554 0.007 0.000 2.777 57 T HA -0.149 4.197 4.350 -0.006 0.000 0.266 57 T C 1.852 176.556 174.700 0.007 0.000 1.040 57 T CA 1.194 63.300 62.100 0.009 0.000 1.141 57 T CB -0.177 68.696 68.868 0.008 0.000 0.868 57 T HN 0.347 nan 8.240 nan 0.000 0.444 58 Q N 0.123 119.925 119.800 0.004 0.000 2.339 58 Q HA 0.242 4.579 4.340 -0.006 0.000 0.205 58 Q C 2.528 178.529 176.000 0.002 0.000 0.925 58 Q CA 0.972 56.777 55.803 0.002 0.000 0.898 58 Q CB -0.439 28.299 28.738 0.000 0.000 1.013 58 Q HN 0.579 nan 8.270 nan 0.000 0.504 59 G N 0.415 109.215 108.800 0.000 0.000 2.497 59 G HA2 0.049 4.005 3.960 -0.006 0.000 0.210 59 G HA3 0.049 4.005 3.960 -0.006 0.000 0.210 59 G C 1.494 176.395 174.900 0.001 0.000 1.177 59 G CA -0.031 45.068 45.100 -0.002 0.000 0.822 59 G HN 0.175 nan 8.290 nan 0.000 0.550 60 I N 0.161 120.734 120.570 0.004 0.000 2.556 60 I HA 0.148 4.314 4.170 -0.006 0.000 0.251 60 I C 2.387 178.513 176.117 0.015 0.000 1.105 60 I CA 0.376 61.682 61.300 0.010 0.000 1.436 60 I CB -0.017 37.991 38.000 0.013 0.000 1.139 60 I HN 0.021 nan 8.210 nan 0.000 0.438 61 L N 0.688 121.921 121.223 0.016 0.000 2.465 61 L HA -0.092 4.244 4.340 -0.006 0.000 0.224 61 L C 2.545 179.424 176.870 0.015 0.000 1.145 61 L CA 0.929 55.781 54.840 0.019 0.000 0.834 61 L CB -0.410 41.661 42.059 0.020 0.000 0.944 61 L HN 0.339 nan 8.230 nan 0.000 0.451 62 S N -0.616 115.091 115.700 0.011 0.000 2.489 62 S HA 0.051 4.518 4.470 -0.006 0.000 0.228 62 S C 0.887 175.492 174.600 0.009 0.000 0.995 62 S CA -0.123 58.082 58.200 0.009 0.000 0.934 62 S CB -0.310 62.894 63.200 0.006 0.000 0.771 62 S HN 0.230 nan 8.310 nan 0.000 0.522 63 L N 1.966 123.195 121.223 0.010 0.000 2.436 63 L HA 0.416 4.753 4.340 -0.006 0.000 0.265 63 L C 0.466 177.343 176.870 0.012 0.000 1.168 63 L CA -0.607 54.239 54.840 0.010 0.000 0.815 63 L CB 0.350 42.415 42.059 0.010 0.000 1.109 63 L HN 0.229 nan 8.230 nan 0.000 0.462 64 E N 1.429 121.635 120.200 0.010 0.000 2.324 64 E HA 0.340 4.686 4.350 -0.006 0.000 0.271 64 E C 0.645 177.252 176.600 0.012 0.000 1.028 64 E CA 0.473 56.879 56.400 0.010 0.000 0.890 64 E CB 0.705 30.409 29.700 0.008 0.000 1.004 64 E HN 0.687 nan 8.360 nan 0.000 0.431 65 G N 2.767 111.576 108.800 0.014 0.000 2.159 65 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.227 65 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.227 65 G C -0.019 174.894 174.900 0.021 0.000 0.986 65 G CA -0.082 45.027 45.100 0.015 0.000 0.651 65 G HN 1.266 nan 8.290 nan 0.000 0.523 66 V N -1.371 118.558 119.914 0.025 0.000 2.389 66 V HA 0.676 4.793 4.120 -0.006 0.000 0.264 66 V C 1.115 177.231 176.094 0.037 0.000 1.049 66 V CA 0.257 62.579 62.300 0.036 0.000 0.932 66 V CB 1.175 33.022 31.823 0.040 0.000 1.011 66 V HN 0.354 nan 8.190 nan 0.000 0.475 67 E N 3.679 123.902 120.200 0.038 0.000 2.014 67 E HA 0.111 4.457 4.350 -0.006 0.000 0.190 67 E C 0.394 177.023 176.600 0.048 0.000 0.980 67 E CA 0.771 57.189 56.400 0.030 0.000 0.807 67 E CB 0.217 29.924 29.700 0.011 0.000 0.770 67 E HN 0.651 nan 8.360 nan 0.000 0.451 68 R N 0.119 120.667 120.500 0.080 0.000 2.744 68 R HA 0.423 4.760 4.340 -0.006 0.000 0.279 68 R C -0.734 175.695 176.300 0.215 0.000 0.977 68 R CA -0.340 55.841 56.100 0.134 0.000 0.906 68 R CB 2.023 32.408 30.300 0.141 0.000 1.197 68 R HN -0.002 nan 8.270 nan 0.000 0.463 69 T N 0.588 115.246 114.554 0.173 0.000 2.887 69 T HA 0.366 4.712 4.350 -0.006 0.000 0.288 69 T C -1.289 173.454 174.700 0.072 0.000 1.021 69 T CA -0.478 61.693 62.100 0.118 0.000 1.000 69 T CB 1.240 70.144 68.868 0.060 0.000 1.034 69 T HN 0.513 nan 8.240 nan 0.000 0.467 70 E N 2.451 122.599 120.200 -0.086 0.000 2.302 70 E HA 0.325 4.671 4.350 -0.006 0.000 0.263 70 E C -1.240 175.292 176.600 -0.114 0.000 0.897 70 E CA -0.502 55.830 56.400 -0.113 0.000 0.809 70 E CB 1.341 30.934 29.700 -0.179 0.000 1.270 70 E HN 0.536 nan 8.360 nan 0.000 0.410 71 T N 4.297 118.834 114.554 -0.030 0.000 2.743 71 T HA 0.303 4.650 4.350 -0.006 0.000 0.293 71 T C -0.422 174.301 174.700 0.039 0.000 0.945 71 T CA -0.518 61.585 62.100 0.005 0.000 1.030 71 T CB 0.281 69.159 68.868 0.018 0.000 0.912 71 T HN 0.214 nan 8.240 nan 0.000 0.483 72 L N 4.633 125.905 121.223 0.082 0.000 2.272 72 L HA 0.437 4.774 4.340 -0.006 0.000 0.284 72 L C -0.284 176.701 176.870 0.190 0.000 1.045 72 L CA -0.569 54.346 54.840 0.126 0.000 0.842 72 L CB 0.413 42.541 42.059 0.114 0.000 1.224 72 L HN 0.498 nan 8.230 nan 0.000 0.430 73 L N 3.267 124.579 121.223 0.148 0.000 2.276 73 L HA 0.682 5.019 4.340 -0.006 0.000 0.286 73 L C 0.430 177.394 176.870 0.156 0.000 1.061 73 L CA -0.098 54.827 54.840 0.141 0.000 0.807 73 L CB 1.268 43.400 42.059 0.120 0.000 1.177 73 L HN 0.680 nan 8.230 nan 0.000 0.429 74 A N 5.012 127.897 122.820 0.108 0.000 2.347 74 A HA 0.378 4.694 4.320 -0.006 0.000 0.287 74 A C 0.244 177.846 177.584 0.030 0.000 1.199 74 A CA -0.309 51.737 52.037 0.015 0.000 0.851 74 A CB -0.364 18.671 19.000 0.058 0.000 1.118 74 A HN 0.818 nan 8.150 nan 0.000 0.525 75 F N 1.384 121.354 119.950 0.033 0.000 2.678 75 F HA 0.424 4.947 4.527 -0.006 0.000 0.291 75 F C 0.702 176.481 175.800 -0.036 0.000 1.123 75 F CA -0.269 57.732 58.000 0.001 0.000 1.395 75 F CB 0.220 39.224 39.000 0.006 0.000 1.121 75 F HN 0.473 nan 8.300 nan 0.000 0.592 76 R N 1.325 121.668 120.500 -0.261 0.000 2.538 76 R HA 0.719 5.056 4.340 -0.006 0.000 0.292 76 R C -1.276 174.799 176.300 -0.375 0.000 1.008 76 R CA -0.700 55.245 56.100 -0.259 0.000 0.896 76 R CB 1.770 31.910 30.300 -0.268 0.000 1.187 76 R HN 0.188 nan 8.270 nan 0.000 0.440 77 A N 3.459 126.100 122.820 -0.299 0.000 2.302 77 A HA 0.469 4.785 4.320 -0.006 0.000 0.285 77 A C -1.384 175.944 177.584 -0.427 0.000 1.105 77 A CA -0.314 51.581 52.037 -0.237 0.000 0.816 77 A CB 0.405 19.349 19.000 -0.093 0.000 1.067 77 A HN 0.700 nan 8.150 nan 0.000 0.489 78 Y N 2.564 122.854 120.300 -0.016 0.000 2.464 78 Y HA 0.404 4.953 4.550 -0.002 0.000 0.326 78 Y C -1.332 174.565 175.900 -0.005 0.000 0.969 78 Y CA -1.510 56.583 58.100 -0.011 0.000 1.270 78 Y CB 0.579 39.029 38.460 -0.018 0.000 1.103 78 Y HN 0.659 nan 8.280 nan 0.000 0.491 79 P HA 0.605 nan 4.420 nan 0.000 0.289 79 P C -0.461 176.877 177.300 0.063 0.000 1.299 79 P CA -0.446 62.689 63.100 0.059 0.000 0.766 79 P CB 1.267 32.984 31.700 0.029 0.000 1.226 80 R N 0.000 120.525 120.500 0.041 0.000 2.786 80 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 80 R CA 0.000 56.119 56.100 0.032 0.000 0.921 80 R CB 0.000 30.320 30.300 0.034 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535