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_C 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N 2.991 123.555 120.570 -0.010 0.000 2.330 2 I HA 0.425 4.594 4.170 -0.000 0.000 0.289 2 I C -0.174 175.926 176.117 -0.027 0.000 1.001 2 I CA -0.446 60.851 61.300 -0.004 0.000 1.193 2 I CB 1.815 39.822 38.000 0.013 0.000 1.345 2 I HN 0.589 nan 8.210 nan 0.000 0.461 3 T N 5.749 120.280 114.554 -0.038 0.000 2.817 3 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 3 T C 0.066 174.714 174.700 -0.086 0.000 0.964 3 T CA -0.482 61.556 62.100 -0.103 0.000 1.085 3 T CB 1.159 69.953 68.868 -0.124 0.000 0.921 3 T HN 0.680 nan 8.240 nan 0.000 0.502 4 A N 2.795 125.522 122.820 -0.155 0.000 2.401 4 A HA 0.821 5.141 4.320 -0.000 0.000 0.310 4 A C -1.166 176.281 177.584 -0.228 0.000 1.075 4 A CA -0.819 51.175 52.037 -0.073 0.000 0.746 4 A CB 0.978 19.969 19.000 -0.015 0.000 1.277 4 A HN 0.756 nan 8.150 nan 0.000 0.425 5 F N 1.593 121.534 119.950 -0.015 0.000 2.375 5 F HA 0.469 4.996 4.527 -0.001 0.000 0.361 5 F C 0.025 175.798 175.800 -0.046 0.000 1.117 5 F CA -0.529 57.458 58.000 -0.022 0.000 1.037 5 F CB 1.984 40.967 39.000 -0.029 0.000 1.192 5 F HN 0.253 nan 8.300 nan 0.000 0.452 6 V N 5.321 125.279 119.914 0.074 0.000 2.394 6 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 6 V C -0.356 175.724 176.094 -0.024 0.000 1.031 6 V CA -0.681 61.624 62.300 0.009 0.000 0.881 6 V CB 1.367 33.187 31.823 -0.005 0.000 0.982 6 V HN 0.371 nan 8.190 nan 0.000 0.451 7 L N 6.570 127.702 121.223 -0.152 0.000 2.296 7 L HA 0.618 4.957 4.340 -0.000 0.000 0.286 7 L C -0.416 176.340 176.870 -0.191 0.000 1.023 7 L CA -0.124 54.542 54.840 -0.290 0.000 0.812 7 L CB 1.338 42.908 42.059 -0.816 0.000 1.223 7 L HN 0.456 nan 8.230 nan 0.000 0.421 8 I N 3.038 123.651 120.570 0.071 0.000 2.465 8 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 8 I C 0.087 176.408 176.117 0.340 0.000 1.014 8 I CA -0.529 60.884 61.300 0.188 0.000 1.093 8 I CB 1.676 39.735 38.000 0.100 0.000 1.267 8 I HN 0.462 nan 8.210 nan 0.000 0.431 9 R N 7.210 127.908 120.500 0.330 0.000 2.278 9 R HA 0.523 4.863 4.340 -0.000 0.000 0.322 9 R C -2.730 173.619 176.300 0.081 0.000 1.058 9 R CA -1.472 54.717 56.100 0.148 0.000 0.991 9 R CB 0.849 31.137 30.300 -0.020 0.000 1.140 9 R HN 0.280 nan 8.270 nan 0.000 0.518 10 P HA 0.162 nan 4.420 nan 0.000 0.278 10 P C -1.091 176.222 177.300 0.023 0.000 1.258 10 P CA -0.757 62.368 63.100 0.043 0.000 0.811 10 P CB 0.677 32.401 31.700 0.042 0.000 1.063 11 R N 0.503 121.014 120.500 0.018 0.000 2.698 11 R HA 0.094 4.434 4.340 -0.000 0.000 0.266 11 R C 1.768 178.074 176.300 0.010 0.000 1.026 11 R CA 0.798 56.904 56.100 0.010 0.000 1.102 11 R CB -0.415 29.891 30.300 0.009 0.000 0.978 11 R HN 0.678 nan 8.270 nan 0.000 0.436 12 G N 3.125 111.928 108.800 0.005 0.000 2.553 12 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.218 12 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.218 12 G C 0.872 175.778 174.900 0.009 0.000 1.195 12 G CA 1.103 46.207 45.100 0.006 0.000 0.779 12 G HN 0.869 nan 8.290 nan 0.000 0.577 13 N N -0.232 118.472 118.700 0.008 0.000 2.441 13 N HA 0.060 4.800 4.740 -0.000 0.000 0.225 13 N C 0.872 176.387 175.510 0.009 0.000 1.208 13 N CA 0.011 53.066 53.050 0.008 0.000 0.847 13 N CB 0.177 38.667 38.487 0.006 0.000 1.121 13 N HN 0.204 nan 8.380 nan 0.000 0.479 14 R N -0.563 119.944 120.500 0.012 0.000 2.539 14 R HA 0.191 4.530 4.340 -0.000 0.000 0.342 14 R C 1.373 177.683 176.300 0.017 0.000 0.941 14 R CA -0.064 56.044 56.100 0.013 0.000 1.146 14 R CB -0.025 30.283 30.300 0.014 0.000 1.541 14 R HN 0.045 nan 8.270 nan 0.000 0.525 15 V N 1.589 121.515 119.914 0.019 0.000 2.233 15 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 15 V C 2.308 178.415 176.094 0.021 0.000 1.050 15 V CA 1.961 64.276 62.300 0.025 0.000 1.010 15 V CB -0.336 31.504 31.823 0.028 0.000 0.637 15 V HN 0.305 nan 8.190 nan 0.000 0.444 16 Q N -0.386 119.424 119.800 0.016 0.000 2.050 16 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 16 Q C 2.451 178.455 176.000 0.007 0.000 0.980 16 Q CA 1.772 57.581 55.803 0.012 0.000 0.840 16 Q CB -0.476 28.268 28.738 0.010 0.000 0.898 16 Q HN 0.679 nan 8.270 nan 0.000 0.424 17 A N 0.948 123.772 122.820 0.007 0.000 1.873 17 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 17 A C 2.077 179.664 177.584 0.004 0.000 1.193 17 A CA 1.518 53.557 52.037 0.005 0.000 0.629 17 A CB -0.822 18.182 19.000 0.006 0.000 0.826 17 A HN 0.303 nan 8.150 nan 0.000 0.447 18 L N -0.844 120.384 121.223 0.009 0.000 2.109 18 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 18 L C 2.859 179.732 176.870 0.006 0.000 1.086 18 L CA 0.907 55.754 54.840 0.011 0.000 0.760 18 L CB -0.807 41.264 42.059 0.020 0.000 0.910 18 L HN 0.480 nan 8.230 nan 0.000 0.437 19 G N -0.141 108.663 108.800 0.007 0.000 2.476 19 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 19 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 19 G C 1.457 176.344 174.900 -0.021 0.000 1.164 19 G CA 0.822 45.920 45.100 -0.003 0.000 0.768 19 G HN 0.424 nan 8.290 nan 0.000 0.560 20 E N 0.406 120.596 120.200 -0.017 0.000 2.107 20 E HA 0.076 4.425 4.350 -0.000 0.000 0.191 20 E C 2.909 179.496 176.600 -0.020 0.000 0.982 20 E CA 0.581 56.968 56.400 -0.022 0.000 0.809 20 E CB -0.136 29.554 29.700 -0.015 0.000 0.756 20 E HN 0.416 nan 8.360 nan 0.000 0.459 21 A N 1.429 124.241 122.820 -0.013 0.000 1.898 21 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 21 A C 2.085 179.660 177.584 -0.014 0.000 1.181 21 A CA 1.002 53.032 52.037 -0.011 0.000 0.620 21 A CB -0.339 18.659 19.000 -0.004 0.000 0.819 21 A HN 0.109 nan 8.150 nan 0.000 0.442 22 I N 0.100 120.661 120.570 -0.016 0.000 2.394 22 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 22 I C 2.787 178.884 176.117 -0.034 0.000 1.136 22 I CA 1.231 62.519 61.300 -0.020 0.000 1.425 22 I CB -1.703 36.288 38.000 -0.016 0.000 1.079 22 I HN 0.342 nan 8.210 nan 0.000 0.425 23 A N 0.430 123.224 122.820 -0.044 0.000 2.067 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 23 A C 2.125 179.681 177.584 -0.047 0.000 1.158 23 A CA 1.115 53.116 52.037 -0.060 0.000 0.661 23 A CB -0.279 18.677 19.000 -0.072 0.000 0.801 23 A HN 0.310 nan 8.150 nan 0.000 0.452 24 E N 0.421 120.601 120.200 -0.034 0.000 2.046 24 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 24 E C 0.733 177.318 176.600 -0.026 0.000 0.982 24 E CA 0.107 56.490 56.400 -0.028 0.000 0.800 24 E CB -0.750 28.938 29.700 -0.021 0.000 0.756 24 E HN 0.646 nan 8.360 nan 0.000 0.449 25 L N 2.846 124.054 121.223 -0.024 0.000 2.693 25 L HA -0.117 4.223 4.340 -0.000 0.000 0.292 25 L C -1.283 175.572 176.870 -0.026 0.000 1.243 25 L CA -0.668 54.158 54.840 -0.022 0.000 0.903 25 L CB -0.369 41.678 42.059 -0.021 0.000 1.160 25 L HN -0.008 nan 8.230 nan 0.000 0.496 26 P HA -0.145 nan 4.420 nan 0.000 0.217 26 P C 1.081 178.365 177.300 -0.028 0.000 1.150 26 P CA 1.066 64.151 63.100 -0.024 0.000 0.832 26 P CB 0.218 31.907 31.700 -0.019 0.000 0.787 27 Q N -0.798 118.985 119.800 -0.028 0.000 2.230 27 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 27 Q C 0.482 176.455 176.000 -0.045 0.000 0.963 27 Q CA 0.488 56.271 55.803 -0.034 0.000 0.866 27 Q CB -0.833 27.887 28.738 -0.030 0.000 0.931 27 Q HN 0.080 nan 8.270 nan 0.000 0.452 28 V N 1.526 121.413 119.914 -0.046 0.000 2.446 28 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 28 V C 0.920 176.977 176.094 -0.063 0.000 1.030 28 V CA 0.478 62.743 62.300 -0.057 0.000 1.033 28 V CB 0.586 32.377 31.823 -0.054 0.000 0.993 28 V HN 0.309 nan 8.190 nan 0.000 0.477 29 A N 4.715 127.493 122.820 -0.070 0.000 1.997 29 A HA 0.240 4.559 4.320 -0.000 0.000 0.212 29 A C 0.757 178.299 177.584 -0.071 0.000 1.178 29 A CA 0.487 52.486 52.037 -0.063 0.000 0.698 29 A CB 0.190 19.154 19.000 -0.059 0.000 0.842 29 A HN 0.776 nan 8.150 nan 0.000 0.458 30 E N -1.950 118.198 120.200 -0.086 0.000 2.372 30 E HA 0.531 4.880 4.350 -0.000 0.000 0.279 30 E C -1.927 174.549 176.600 -0.207 0.000 0.946 30 E CA -0.507 55.798 56.400 -0.159 0.000 0.769 30 E CB 2.708 32.418 29.700 0.017 0.000 1.230 30 E HN 0.132 nan 8.360 nan 0.000 0.442 31 V N 2.874 122.520 119.914 -0.447 0.000 2.817 31 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 31 V C -2.127 173.687 176.094 -0.467 0.000 1.151 31 V CA -0.358 61.772 62.300 -0.283 0.000 0.929 31 V CB 1.067 32.814 31.823 -0.128 0.000 1.030 31 V HN 0.681 nan 8.190 nan 0.000 0.427 32 Y N 2.699 123.013 120.300 0.023 0.000 2.570 32 Y HA 0.664 5.213 4.550 -0.001 0.000 0.345 32 Y C 0.489 176.409 175.900 0.034 0.000 1.014 32 Y CA -0.770 57.346 58.100 0.027 0.000 1.063 32 Y CB 2.410 40.889 38.460 0.032 0.000 1.272 32 Y HN 0.546 nan 8.280 nan 0.000 0.477 33 S N 1.578 117.401 115.700 0.205 0.000 2.499 33 S HA 0.686 5.156 4.470 -0.000 0.000 0.279 33 S C -0.877 173.802 174.600 0.132 0.000 1.219 33 S CA -0.602 57.678 58.200 0.133 0.000 1.062 33 S CB 0.085 63.340 63.200 0.092 0.000 0.978 33 S HN 0.528 nan 8.310 nan 0.000 0.489 34 V N 2.014 121.991 119.914 0.106 0.000 3.078 34 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 34 V C 0.242 176.373 176.094 0.061 0.000 1.138 34 V CA -1.069 61.279 62.300 0.079 0.000 1.007 34 V CB 1.109 32.983 31.823 0.086 0.000 1.045 34 V HN 0.830 nan 8.190 nan 0.000 0.432 35 T N 0.008 114.587 114.554 0.041 0.000 2.802 35 T HA 0.684 5.033 4.350 -0.000 0.000 0.305 35 T C 0.714 175.441 174.700 0.044 0.000 1.053 35 T CA 0.671 62.790 62.100 0.032 0.000 1.058 35 T CB 0.721 69.599 68.868 0.017 0.000 0.988 35 T HN 2.788 nan 8.240 nan 0.000 0.539 36 G N 1.898 110.719 108.800 0.035 0.000 2.352 36 G HA2 0.094 4.054 3.960 -0.000 0.000 0.324 36 G HA3 0.094 4.054 3.960 -0.000 0.000 0.324 36 G C -2.297 172.619 174.900 0.028 0.000 1.249 36 G CA -0.328 44.798 45.100 0.043 0.000 1.053 36 G HN 0.734 nan 8.290 nan 0.000 0.492 37 P HA 0.304 nan 4.420 nan 0.000 0.245 37 P C -0.383 176.785 177.300 -0.220 0.000 1.203 37 P CA 0.775 63.814 63.100 -0.101 0.000 0.792 37 P CB 0.179 31.805 31.700 -0.124 0.000 0.997 38 Y N -0.074 120.239 120.300 0.021 0.000 2.332 38 Y HA 0.176 4.727 4.550 0.002 0.000 0.326 38 Y C 0.826 176.746 175.900 0.034 0.000 0.978 38 Y CA -0.730 57.387 58.100 0.028 0.000 1.205 38 Y CB 1.348 39.828 38.460 0.034 0.000 1.131 38 Y HN -0.242 nan 8.280 nan 0.000 0.462 39 D N 2.125 122.619 120.400 0.157 0.000 2.218 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 39 D C -0.207 176.165 176.300 0.121 0.000 0.976 39 D CA 1.454 55.519 54.000 0.108 0.000 0.853 39 D CB 0.296 41.138 40.800 0.070 0.000 0.939 39 D HN 0.305 nan 8.370 nan 0.000 0.481 40 L N 0.153 121.462 121.223 0.143 0.000 2.362 40 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 40 L C -1.029 175.917 176.870 0.127 0.000 1.002 40 L CA -1.002 53.912 54.840 0.123 0.000 0.818 40 L CB 2.844 44.956 42.059 0.090 0.000 1.298 40 L HN -0.303 nan 8.230 nan 0.000 0.420 41 V N 1.724 121.720 119.914 0.137 0.000 2.447 41 V HA 0.528 4.648 4.120 -0.000 0.000 0.292 41 V C 0.016 176.195 176.094 0.142 0.000 1.021 41 V CA -0.616 61.766 62.300 0.137 0.000 0.850 41 V CB 1.599 33.526 31.823 0.173 0.000 1.005 41 V HN 0.830 nan 8.190 nan 0.000 0.426 42 A N 4.919 127.783 122.820 0.074 0.000 2.320 42 A HA 0.745 5.065 4.320 -0.000 0.000 0.287 42 A C -0.616 176.965 177.584 -0.004 0.000 1.181 42 A CA -0.369 51.684 52.037 0.026 0.000 0.831 42 A CB 0.654 19.648 19.000 -0.009 0.000 1.102 42 A HN 0.852 nan 8.150 nan 0.000 0.513 43 L N 4.598 125.802 121.223 -0.031 0.000 2.283 43 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 43 L C -0.415 176.356 176.870 -0.165 0.000 1.073 43 L CA 0.339 55.069 54.840 -0.183 0.000 0.822 43 L CB 0.748 42.726 42.059 -0.135 0.000 1.186 43 L HN 0.423 nan 8.230 nan 0.000 0.436 44 V N 5.960 125.755 119.914 -0.198 0.000 2.547 44 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 44 V C 0.035 176.048 176.094 -0.135 0.000 1.040 44 V CA -0.819 61.404 62.300 -0.128 0.000 0.913 44 V CB 1.727 33.498 31.823 -0.088 0.000 0.992 44 V HN 0.592 nan 8.190 nan 0.000 0.449 45 R N 4.387 124.833 120.500 -0.090 0.000 2.435 45 R HA 0.595 4.935 4.340 -0.000 0.000 0.308 45 R C -1.629 174.643 176.300 -0.048 0.000 0.975 45 R CA -0.554 55.501 56.100 -0.074 0.000 0.867 45 R CB 1.718 31.978 30.300 -0.066 0.000 1.171 45 R HN 0.504 nan 8.270 nan 0.000 0.470 46 L N 1.873 123.073 121.223 -0.038 0.000 2.334 46 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 46 L C 1.699 178.560 176.870 -0.016 0.000 1.013 46 L CA -0.525 54.301 54.840 -0.023 0.000 0.816 46 L CB 1.662 43.712 42.059 -0.016 0.000 1.278 46 L HN 0.426 nan 8.230 nan 0.000 0.431 47 K N 0.765 121.158 120.400 -0.012 0.000 1.991 47 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 47 K C -0.410 176.188 176.600 -0.004 0.000 1.045 47 K CA 1.395 57.678 56.287 -0.008 0.000 0.937 47 K CB 0.249 32.745 32.500 -0.008 0.000 0.720 47 K HN 0.924 nan 8.250 nan 0.000 0.438 48 D N -1.305 119.094 120.400 -0.002 0.000 2.575 48 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 48 D C 0.846 177.149 176.300 0.004 0.000 1.075 48 D CA -0.691 53.310 54.000 0.002 0.000 0.860 48 D CB 1.951 42.752 40.800 0.001 0.000 1.475 48 D HN -0.064 nan 8.370 nan 0.000 0.474 49 V N -0.971 118.949 119.914 0.010 0.000 2.720 49 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 49 V C 1.573 177.673 176.094 0.010 0.000 1.082 49 V CA 1.340 63.648 62.300 0.014 0.000 1.101 49 V CB -1.020 30.817 31.823 0.023 0.000 0.693 49 V HN 0.518 nan 8.190 nan 0.000 0.479 50 E N 0.735 120.939 120.200 0.006 0.000 2.331 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 50 E C 2.116 178.718 176.600 0.002 0.000 1.008 50 E CA 1.291 57.693 56.400 0.004 0.000 0.843 50 E CB -0.334 29.367 29.700 0.002 0.000 0.761 50 E HN 0.840 nan 8.360 nan 0.000 0.507 51 E N -0.221 119.980 120.200 0.001 0.000 2.427 51 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 51 E C 1.396 177.995 176.600 -0.002 0.000 1.028 51 E CA 0.048 56.447 56.400 -0.002 0.000 0.864 51 E CB 0.060 29.757 29.700 -0.006 0.000 0.813 51 E HN 0.281 nan 8.360 nan 0.000 0.514 52 L N 0.427 121.651 121.223 0.001 0.000 2.275 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 52 L C 1.957 178.829 176.870 0.003 0.000 1.119 52 L CA 1.135 55.976 54.840 0.003 0.000 0.790 52 L CB -0.134 41.930 42.059 0.009 0.000 0.919 52 L HN 0.181 nan 8.230 nan 0.000 0.443 53 D N -0.245 120.157 120.400 0.004 0.000 2.144 53 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 53 D C 1.701 178.002 176.300 0.002 0.000 0.978 53 D CA 1.173 55.175 54.000 0.004 0.000 0.833 53 D CB 0.235 41.037 40.800 0.004 0.000 0.961 53 D HN 0.234 nan 8.370 nan 0.000 0.470 54 D N -0.107 120.292 120.400 -0.001 0.000 2.084 54 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 54 D C 2.169 178.467 176.300 -0.004 0.000 0.985 54 D CA 0.720 54.718 54.000 -0.002 0.000 0.826 54 D CB -0.648 40.149 40.800 -0.005 0.000 0.978 54 D HN 0.176 nan 8.370 nan 0.000 0.456 55 V N 0.486 120.397 119.914 -0.005 0.000 2.453 55 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 55 V C 2.044 178.136 176.094 -0.004 0.000 1.048 55 V CA 1.247 63.542 62.300 -0.008 0.000 1.049 55 V CB 0.128 31.943 31.823 -0.014 0.000 0.672 55 V HN -0.007 nan 8.190 nan 0.000 0.457 56 V N -0.611 119.303 119.914 0.001 0.000 2.599 56 V HA -0.054 4.066 4.120 -0.000 0.000 0.237 56 V C 2.513 178.612 176.094 0.008 0.000 1.081 56 V CA 1.953 64.256 62.300 0.005 0.000 1.107 56 V CB -0.449 31.378 31.823 0.007 0.000 0.808 56 V HN 0.541 nan 8.190 nan 0.000 0.486 57 T N -0.524 114.034 114.554 0.008 0.000 2.812 57 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 57 T C 1.870 176.575 174.700 0.008 0.000 1.042 57 T CA 1.510 63.616 62.100 0.009 0.000 1.140 57 T CB -0.061 68.812 68.868 0.009 0.000 0.870 57 T HN 0.296 nan 8.240 nan 0.000 0.445 58 Q N 0.168 119.971 119.800 0.005 0.000 2.274 58 Q HA 0.313 4.652 4.340 -0.000 0.000 0.198 58 Q C 2.627 178.629 176.000 0.003 0.000 0.955 58 Q CA 0.982 56.787 55.803 0.004 0.000 0.859 58 Q CB -0.679 28.060 28.738 0.002 0.000 0.956 58 Q HN 0.481 nan 8.270 nan 0.000 0.516 59 G N 0.420 109.220 108.800 0.001 0.000 2.446 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 59 G C 1.324 176.225 174.900 0.001 0.000 1.168 59 G CA 1.043 46.143 45.100 -0.001 0.000 0.771 59 G HN 0.283 nan 8.290 nan 0.000 0.551 60 I N -0.477 120.096 120.570 0.005 0.000 2.947 60 I HA 0.177 4.347 4.170 -0.000 0.000 0.263 60 I C 2.387 178.513 176.117 0.014 0.000 1.130 60 I CA 0.142 61.447 61.300 0.009 0.000 1.448 60 I CB 0.006 38.013 38.000 0.011 0.000 1.222 60 I HN 0.033 nan 8.210 nan 0.000 0.453 61 L N 0.826 122.058 121.223 0.015 0.000 2.376 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 61 L C 2.596 179.476 176.870 0.015 0.000 1.133 61 L CA 0.992 55.843 54.840 0.019 0.000 0.816 61 L CB -0.400 41.671 42.059 0.020 0.000 0.933 61 L HN 0.332 nan 8.230 nan 0.000 0.449 62 S N -0.296 115.411 115.700 0.011 0.000 2.453 62 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 62 S C 0.891 175.497 174.600 0.009 0.000 1.005 62 S CA 0.007 58.212 58.200 0.009 0.000 0.949 62 S CB -0.539 62.664 63.200 0.006 0.000 0.774 62 S HN 0.243 nan 8.310 nan 0.000 0.510 63 L N 1.973 123.202 121.223 0.010 0.000 2.417 63 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 63 L C 0.514 177.391 176.870 0.012 0.000 1.158 63 L CA -0.622 54.223 54.840 0.010 0.000 0.819 63 L CB 0.176 42.241 42.059 0.010 0.000 1.112 63 L HN 0.148 nan 8.230 nan 0.000 0.458 64 E N 1.323 121.529 120.200 0.010 0.000 2.392 64 E HA 0.346 4.696 4.350 -0.000 0.000 0.264 64 E C 0.869 177.477 176.600 0.013 0.000 1.024 64 E CA 0.916 57.322 56.400 0.011 0.000 0.903 64 E CB 0.893 30.598 29.700 0.008 0.000 0.963 64 E HN 0.678 nan 8.360 nan 0.000 0.432 65 G N 2.700 111.508 108.800 0.014 0.000 2.420 65 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 65 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 65 G C 0.249 175.162 174.900 0.022 0.000 1.117 65 G CA -0.056 45.054 45.100 0.016 0.000 0.657 65 G HN 1.442 nan 8.290 nan 0.000 0.512 66 V N 0.172 120.102 119.914 0.027 0.000 2.484 66 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 66 V C 1.182 177.299 176.094 0.039 0.000 0.976 66 V CA 1.580 63.903 62.300 0.038 0.000 1.141 66 V CB 0.277 32.124 31.823 0.040 0.000 0.975 66 V HN 0.575 nan 8.190 nan 0.000 0.466 67 E N 2.821 123.045 120.200 0.041 0.000 2.170 67 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 67 E C 0.901 177.532 176.600 0.051 0.000 0.981 67 E CA 0.474 56.895 56.400 0.034 0.000 0.830 67 E CB 0.310 30.020 29.700 0.017 0.000 0.775 67 E HN 0.736 nan 8.360 nan 0.000 0.470 68 R N -0.127 120.424 120.500 0.086 0.000 2.579 68 R HA 0.263 4.603 4.340 -0.000 0.000 0.260 68 R C -1.691 174.732 176.300 0.204 0.000 1.103 68 R CA -0.181 56.000 56.100 0.134 0.000 0.942 68 R CB 1.533 31.915 30.300 0.137 0.000 1.251 68 R HN -0.156 nan 8.270 nan 0.000 0.450 69 T N 2.367 117.013 114.554 0.154 0.000 2.932 69 T HA 0.591 4.940 4.350 -0.000 0.000 0.289 69 T C -1.323 173.411 174.700 0.057 0.000 1.039 69 T CA -0.671 61.489 62.100 0.100 0.000 1.024 69 T CB 1.458 70.354 68.868 0.047 0.000 1.090 69 T HN 0.510 nan 8.240 nan 0.000 0.496 70 E N 1.261 121.405 120.200 -0.094 0.000 2.317 70 E HA 0.320 4.670 4.350 -0.000 0.000 0.270 70 E C -1.429 175.100 176.600 -0.119 0.000 0.899 70 E CA -0.541 55.794 56.400 -0.107 0.000 0.814 70 E CB 1.072 30.676 29.700 -0.160 0.000 1.296 70 E HN 0.525 nan 8.360 nan 0.000 0.404 71 T N 4.520 119.053 114.554 -0.035 0.000 2.744 71 T HA 0.291 4.641 4.350 -0.000 0.000 0.291 71 T C -0.276 174.443 174.700 0.032 0.000 0.957 71 T CA -0.576 61.524 62.100 0.000 0.000 1.002 71 T CB 0.348 69.227 68.868 0.018 0.000 0.919 71 T HN 0.260 nan 8.240 nan 0.000 0.468 72 L N 4.574 125.836 121.223 0.064 0.000 2.358 72 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 72 L C -0.052 176.922 176.870 0.172 0.000 1.136 72 L CA -0.483 54.415 54.840 0.096 0.000 0.970 72 L CB -0.321 41.771 42.059 0.055 0.000 1.314 72 L HN 0.542 nan 8.230 nan 0.000 0.427 73 L N 2.761 124.068 121.223 0.140 0.000 2.380 73 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 73 L C 0.504 177.475 176.870 0.169 0.000 1.138 73 L CA 0.223 55.152 54.840 0.148 0.000 0.832 73 L CB 0.837 42.973 42.059 0.129 0.000 1.124 73 L HN 0.615 nan 8.230 nan 0.000 0.454 74 A N 4.696 127.598 122.820 0.136 0.000 2.310 74 A HA 0.529 4.849 4.320 -0.000 0.000 0.299 74 A C -0.145 177.480 177.584 0.069 0.000 1.147 74 A CA -0.322 51.736 52.037 0.036 0.000 0.818 74 A CB 0.132 19.175 19.000 0.072 0.000 1.096 74 A HN 0.878 nan 8.150 nan 0.000 0.495 75 F N 0.010 119.989 119.950 0.048 0.000 2.798 75 F HA 0.536 5.063 4.527 -0.001 0.000 0.328 75 F C 0.353 176.146 175.800 -0.012 0.000 1.098 75 F CA -0.531 57.479 58.000 0.016 0.000 1.172 75 F CB 0.454 39.463 39.000 0.015 0.000 1.072 75 F HN 0.434 nan 8.300 nan 0.000 0.555 76 R N 1.900 122.257 120.500 -0.238 0.000 2.508 76 R HA 0.669 5.008 4.340 -0.000 0.000 0.283 76 R C -1.439 174.699 176.300 -0.270 0.000 1.120 76 R CA -0.240 55.726 56.100 -0.223 0.000 0.958 76 R CB 1.910 32.060 30.300 -0.249 0.000 1.215 76 R HN 0.234 nan 8.270 nan 0.000 0.427 77 A N 3.895 126.579 122.820 -0.227 0.000 2.304 77 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 77 A C -1.282 176.118 177.584 -0.306 0.000 1.132 77 A CA -0.267 51.679 52.037 -0.151 0.000 0.819 77 A CB 0.429 19.392 19.000 -0.063 0.000 1.094 77 A HN 0.619 nan 8.150 nan 0.000 0.492 78 Y N 2.292 122.582 120.300 -0.016 0.000 2.388 78 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 78 Y C -1.647 174.251 175.900 -0.004 0.000 0.963 78 Y CA -1.467 56.626 58.100 -0.012 0.000 1.240 78 Y CB 0.800 39.248 38.460 -0.020 0.000 1.118 78 Y HN 0.611 nan 8.280 nan 0.000 0.484 79 P HA 0.526 nan 4.420 nan 0.000 0.279 79 P C -0.278 177.062 177.300 0.066 0.000 1.276 79 P CA -0.634 62.503 63.100 0.061 0.000 0.801 79 P CB 0.727 32.444 31.700 0.027 0.000 1.127 80 R N 0.000 120.526 120.500 0.043 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.120 56.100 0.034 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