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 1myp_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.091 174.090 0.002 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.514 42.510 0.007 0.000 2.134 2 P HA 0.232 nan 4.420 nan 0.000 0.276 2 P C 0.089 177.387 177.300 -0.005 0.000 1.264 2 P CA 0.253 63.351 63.100 -0.003 0.000 0.815 2 P CB 0.538 32.234 31.700 -0.007 0.000 1.121 3 E N -1.661 118.535 120.200 -0.008 0.000 2.693 3 E HA 0.229 4.579 4.350 -0.001 0.000 0.214 3 E C -0.765 175.827 176.600 -0.013 0.000 0.990 3 E CA -0.034 56.361 56.400 -0.008 0.000 1.047 3 E CB 0.468 30.164 29.700 -0.007 0.000 1.039 3 E HN 0.236 nan 8.360 nan 0.000 0.475 4 Q N 1.114 120.903 119.800 -0.018 0.000 3.565 4 Q HA 0.029 4.368 4.340 -0.001 0.000 0.127 4 Q C -2.433 173.541 176.000 -0.044 0.000 0.965 4 Q CA -0.145 55.641 55.803 -0.027 0.000 1.282 4 Q CB 0.070 28.792 28.738 -0.027 0.000 1.464 4 Q HN 0.078 nan 8.270 nan 0.000 0.598 5 D N 3.468 123.837 120.400 -0.052 0.000 2.629 5 D HA 0.369 5.008 4.640 -0.001 0.000 0.250 5 D C 0.299 176.527 176.300 -0.120 0.000 1.126 5 D CA -0.677 53.279 54.000 -0.073 0.000 0.852 5 D CB 1.599 42.381 40.800 -0.030 0.000 1.335 5 D HN 0.400 nan 8.370 nan 0.000 0.518 6 K N 0.773 120.997 120.400 -0.294 0.000 2.067 6 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 6 K C 0.022 176.393 176.600 -0.381 0.000 1.048 6 K CA 0.825 56.802 56.287 -0.516 0.000 0.954 6 K CB 0.008 31.837 32.500 -1.119 0.000 0.737 6 K HN 0.394 nan 8.250 nan 0.000 0.444 7 Y N 1.076 121.383 120.300 0.012 0.000 2.496 7 Y HA 0.326 4.875 4.550 -0.001 0.000 0.331 7 Y C 0.779 176.687 175.900 0.014 0.000 1.140 7 Y CA -1.536 56.572 58.100 0.014 0.000 1.166 7 Y CB 0.452 38.919 38.460 0.013 0.000 1.249 7 Y HN -0.196 nan 8.280 nan 0.000 0.479 8 R N 0.122 120.735 120.500 0.189 0.000 2.707 8 R HA 0.256 4.596 4.340 -0.001 0.000 0.270 8 R C 0.319 176.675 176.300 0.094 0.000 1.083 8 R CA -0.250 55.914 56.100 0.106 0.000 1.182 8 R CB 0.543 30.890 30.300 0.079 0.000 1.084 8 R HN 0.802 nan 8.270 nan 0.000 0.528 9 T N -1.252 113.340 114.554 0.063 0.000 2.918 9 T HA 0.174 4.523 4.350 -0.001 0.000 0.283 9 T C 1.256 175.980 174.700 0.041 0.000 1.001 9 T CA -0.667 61.463 62.100 0.050 0.000 1.041 9 T CB 0.935 69.825 68.868 0.036 0.000 1.028 9 T HN 0.517 nan 8.240 nan 0.000 0.511 10 I N 2.457 123.046 120.570 0.033 0.000 2.333 10 I HA 0.020 4.189 4.170 -0.001 0.000 0.246 10 I C 2.554 178.683 176.117 0.020 0.000 1.106 10 I CA 1.781 63.096 61.300 0.024 0.000 1.411 10 I CB -0.094 37.917 38.000 0.019 0.000 1.082 10 I HN 0.963 nan 8.210 nan 0.000 0.420 11 T N -1.079 113.485 114.554 0.017 0.000 3.215 11 T HA 0.152 4.502 4.350 -0.001 0.000 0.254 11 T C 1.280 175.989 174.700 0.014 0.000 1.149 11 T CA 0.309 62.416 62.100 0.011 0.000 1.042 11 T CB -0.989 67.884 68.868 0.008 0.000 0.966 11 T HN 0.648 nan 8.240 nan 0.000 0.534 12 G N 1.470 110.283 108.800 0.022 0.000 2.367 12 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.295 12 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.295 12 G C 0.130 175.043 174.900 0.023 0.000 1.019 12 G CA 0.693 45.809 45.100 0.026 0.000 1.224 12 G HN 0.693 nan 8.290 nan 0.000 0.510 13 M N -0.327 119.286 119.600 0.022 0.000 2.544 13 M HA 0.262 4.741 4.480 -0.001 0.000 0.251 13 M C 2.114 178.426 176.300 0.019 0.000 1.189 13 M CA 1.778 57.089 55.300 0.018 0.000 1.218 13 M CB 0.117 32.725 32.600 0.014 0.000 1.259 13 M HN 0.291 nan 8.290 nan 0.000 0.495 14 c N 1.781 120.393 118.600 0.019 0.000 2.379 14 c HA 0.174 4.744 4.570 -0.001 0.000 0.346 14 c C 1.867 175.970 174.090 0.020 0.000 1.305 14 c CA 0.148 56.488 56.329 0.018 0.000 1.657 14 c CB -2.984 39.534 42.510 0.014 0.000 1.739 14 c HN 0.776 nan 8.230 nan 0.000 0.594 15 N N 2.061 120.776 118.700 0.025 0.000 2.006 15 N HA -0.148 4.592 4.740 -0.001 0.000 0.196 15 N C 0.674 176.199 175.510 0.026 0.000 1.057 15 N CA 1.181 54.248 53.050 0.029 0.000 0.853 15 N CB -0.066 38.441 38.487 0.034 0.000 1.051 15 N HN 0.676 nan 8.380 nan 0.000 0.423 16 N N -0.644 118.072 118.700 0.027 0.000 2.514 16 N HA 0.102 4.841 4.740 -0.001 0.000 0.277 16 N C 0.532 176.054 175.510 0.020 0.000 1.126 16 N CA -0.406 52.659 53.050 0.025 0.000 0.978 16 N CB 0.805 39.309 38.487 0.029 0.000 1.106 16 N HN 0.170 nan 8.380 nan 0.000 0.461 17 R N 1.768 122.279 120.500 0.017 0.000 2.127 17 R HA 0.120 4.459 4.340 -0.001 0.000 0.217 17 R C 1.850 178.158 176.300 0.013 0.000 1.074 17 R CA 0.877 56.985 56.100 0.014 0.000 0.991 17 R CB 0.147 30.453 30.300 0.010 0.000 0.895 17 R HN 0.611 nan 8.270 nan 0.000 0.450 18 R N -0.739 119.770 120.500 0.015 0.000 2.066 18 R HA 0.054 4.393 4.340 -0.001 0.000 0.232 18 R C 0.685 176.994 176.300 0.016 0.000 1.131 18 R CA 0.983 57.091 56.100 0.014 0.000 0.955 18 R CB -0.094 30.215 30.300 0.015 0.000 0.851 18 R HN -0.103 nan 8.270 nan 0.000 0.432 19 S N 1.055 116.766 115.700 0.019 0.000 2.468 19 S HA 0.231 4.700 4.470 -0.001 0.000 0.190 19 S C -1.945 172.667 174.600 0.020 0.000 1.445 19 S CA -1.803 56.409 58.200 0.020 0.000 1.084 19 S CB 1.012 64.228 63.200 0.025 0.000 1.175 19 S HN -0.021 nan 8.310 nan 0.000 0.484 20 P HA -0.147 nan 4.420 nan 0.000 0.218 20 P C 1.429 178.738 177.300 0.016 0.000 1.150 20 P CA 1.309 64.418 63.100 0.015 0.000 0.841 20 P CB -0.003 31.704 31.700 0.012 0.000 0.784 21 T N -1.375 113.188 114.554 0.015 0.000 3.035 21 T HA -0.015 4.335 4.350 -0.001 0.000 0.268 21 T C 0.685 175.396 174.700 0.019 0.000 1.109 21 T CA -0.010 62.098 62.100 0.013 0.000 1.119 21 T CB -0.751 68.123 68.868 0.011 0.000 0.900 21 T HN -0.132 nan 8.240 nan 0.000 0.503 22 L N 1.580 122.820 121.223 0.028 0.000 2.584 22 L HA 0.299 4.638 4.340 -0.001 0.000 0.272 22 L C 1.412 178.307 176.870 0.040 0.000 1.195 22 L CA 1.065 55.928 54.840 0.038 0.000 0.920 22 L CB -0.182 41.904 42.059 0.045 0.000 1.173 22 L HN 0.342 nan 8.230 nan 0.000 0.489 23 G N 2.654 111.481 108.800 0.046 0.000 2.221 23 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.265 23 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.265 23 G C 0.450 175.369 174.900 0.032 0.000 1.041 23 G CA 0.295 45.424 45.100 0.049 0.000 0.807 23 G HN 1.021 nan 8.290 nan 0.000 0.502 24 A N -0.727 122.103 122.820 0.017 0.000 2.450 24 A HA 0.907 5.226 4.320 -0.001 0.000 0.281 24 A C 1.000 178.577 177.584 -0.012 0.000 1.372 24 A CA 0.662 52.702 52.037 0.006 0.000 0.886 24 A CB 0.590 19.592 19.000 0.003 0.000 1.462 24 A HN 0.998 nan 8.150 nan 0.000 0.514 25 S N -0.568 115.122 115.700 -0.017 0.000 2.672 25 S HA 0.293 4.763 4.470 -0.001 0.000 0.276 25 S C 0.329 174.895 174.600 -0.055 0.000 1.207 25 S CA -0.330 57.852 58.200 -0.031 0.000 1.002 25 S CB 0.072 63.260 63.200 -0.020 0.000 0.998 25 S HN 0.665 nan 8.310 nan 0.000 0.542 26 N N 0.676 119.327 118.700 -0.082 0.000 2.704 26 N HA -0.233 4.506 4.740 -0.001 0.000 0.259 26 N C -0.391 175.057 175.510 -0.102 0.000 0.957 26 N CA 0.446 53.434 53.050 -0.103 0.000 0.804 26 N CB -0.619 37.823 38.487 -0.075 0.000 0.917 26 N HN 0.273 nan 8.380 nan 0.000 0.545 27 R N 0.027 120.452 120.500 -0.125 0.000 2.854 27 R HA 0.682 5.021 4.340 -0.001 0.000 0.271 27 R C -0.282 175.915 176.300 -0.173 0.000 0.996 27 R CA -0.234 55.801 56.100 -0.107 0.000 0.961 27 R CB 1.211 31.472 30.300 -0.064 0.000 1.182 27 R HN 0.229 nan 8.270 nan 0.000 0.479 28 A N 1.941 124.691 122.820 -0.117 0.000 2.475 28 A HA 0.211 4.530 4.320 -0.001 0.000 0.239 28 A C -0.658 176.869 177.584 -0.094 0.000 1.087 28 A CA 0.296 52.264 52.037 -0.114 0.000 0.779 28 A CB -0.013 18.977 19.000 -0.017 0.000 1.036 28 A HN 0.484 nan 8.150 nan 0.000 0.506 29 F N -0.192 119.750 119.950 -0.013 0.000 2.370 29 F HA 0.443 4.969 4.527 -0.001 0.000 0.324 29 F C 0.697 176.484 175.800 -0.021 0.000 1.116 29 F CA -0.635 57.347 58.000 -0.030 0.000 1.123 29 F CB 1.291 40.264 39.000 -0.045 0.000 1.238 29 F HN 0.311 nan 8.300 nan 0.000 0.536 30 V N 2.445 122.496 119.914 0.227 0.000 2.904 30 V HA 0.472 4.592 4.120 -0.001 0.000 0.305 30 V C -0.334 175.779 176.094 0.031 0.000 1.067 30 V CA -0.713 61.657 62.300 0.118 0.000 1.044 30 V CB 1.668 33.527 31.823 0.060 0.000 1.050 30 V HN 0.514 nan 8.190 nan 0.000 0.475 31 R N 1.032 121.591 120.500 0.098 0.000 2.476 31 R HA 0.373 4.713 4.340 -0.001 0.000 0.305 31 R C -0.374 176.089 176.300 0.271 0.000 0.965 31 R CA -0.365 55.786 56.100 0.085 0.000 0.867 31 R CB 0.873 31.227 30.300 0.090 0.000 1.176 31 R HN 0.706 nan 8.270 nan 0.000 0.447 32 W N 3.082 124.377 121.300 -0.008 0.000 2.863 32 W HA 0.262 4.921 4.660 -0.001 0.000 0.258 32 W C -0.484 176.027 176.519 -0.013 0.000 1.298 32 W CA 0.021 57.361 57.345 -0.009 0.000 1.451 32 W CB 0.220 29.669 29.460 -0.018 0.000 1.107 32 W HN 0.193 nan 8.180 nan 0.000 0.641 33 L N 0.531 121.875 121.223 0.201 0.000 2.472 33 L HA 0.434 4.773 4.340 -0.001 0.000 0.260 33 L C -2.288 174.615 176.870 0.054 0.000 0.963 33 L CA -2.333 52.566 54.840 0.099 0.000 0.829 33 L CB 1.333 43.438 42.059 0.077 0.000 1.348 33 L HN -0.388 nan 8.230 nan 0.000 0.408 34 P HA 0.256 nan 4.420 nan 0.000 0.266 34 P C -0.636 176.658 177.300 -0.010 0.000 1.195 34 P CA -0.300 62.819 63.100 0.033 0.000 0.768 34 P CB 0.464 32.189 31.700 0.041 0.000 0.838 35 A N 2.671 125.477 122.820 -0.023 0.000 2.507 35 A HA 0.032 4.352 4.320 -0.001 0.000 0.235 35 A C 0.251 177.746 177.584 -0.148 0.000 1.070 35 A CA 0.253 52.202 52.037 -0.147 0.000 0.768 35 A CB -0.290 18.653 19.000 -0.096 0.000 1.011 35 A HN 0.594 nan 8.150 nan 0.000 0.502 36 E N 0.566 120.581 120.200 -0.309 0.000 2.795 36 E HA 0.380 4.729 4.350 -0.001 0.000 0.226 36 E C -1.594 174.934 176.600 -0.122 0.000 1.088 36 E CA 0.005 56.298 56.400 -0.179 0.000 0.812 36 E CB 0.609 30.182 29.700 -0.211 0.000 1.328 36 E HN 0.635 nan 8.360 nan 0.000 0.410 37 Y N 0.253 120.692 120.300 0.232 0.000 2.545 37 Y HA 0.134 4.683 4.550 -0.001 0.000 0.324 37 Y C 1.857 177.936 175.900 0.298 0.000 1.220 37 Y CA -0.690 57.570 58.100 0.266 0.000 1.290 37 Y CB 0.841 39.330 38.460 0.048 0.000 1.355 37 Y HN 0.357 nan 8.280 nan 0.000 0.516 38 E N -0.557 119.707 120.200 0.108 0.000 2.112 38 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 38 E C 0.606 177.109 176.600 -0.163 0.000 0.979 38 E CA 1.430 57.601 56.400 -0.381 0.000 0.814 38 E CB -0.044 29.250 29.700 -0.676 0.000 0.762 38 E HN 0.679 nan 8.360 nan 0.000 0.460 39 D N 0.355 120.645 120.400 -0.184 0.000 2.078 39 D HA -0.081 4.558 4.640 -0.001 0.000 0.193 39 D C 1.533 177.950 176.300 0.196 0.000 0.990 39 D CA 2.675 56.544 54.000 -0.219 0.000 0.827 39 D CB 0.046 40.278 40.800 -0.947 0.000 0.975 39 D HN 0.489 nan 8.370 nan 0.000 0.451 40 G N -1.295 107.653 108.800 0.248 0.000 2.624 40 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.190 40 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.190 40 G C 0.696 175.893 174.900 0.494 0.000 1.008 40 G CA 0.341 45.675 45.100 0.390 0.000 0.731 40 G HN 0.280 nan 8.290 nan 0.000 0.478 41 F N 0.733 120.711 119.950 0.047 0.000 2.711 41 F HA 0.545 5.072 4.527 -0.001 0.000 0.296 41 F C 1.310 176.870 175.800 -0.400 0.000 1.096 41 F CA 0.152 58.125 58.000 -0.044 0.000 1.280 41 F CB -0.050 38.898 39.000 -0.087 0.000 1.060 41 F HN 0.699 nan 8.300 nan 0.000 0.608 42 S N 0.118 115.286 115.700 -0.886 0.000 2.690 42 S HA 0.358 4.827 4.470 -0.001 0.000 0.227 42 S C -1.061 172.949 174.600 -0.983 0.000 0.750 42 S CA -0.455 57.056 58.200 -1.148 0.000 1.015 42 S CB -0.935 61.790 63.200 -0.791 0.000 1.556 42 S HN 0.186 nan 8.310 nan 0.000 0.487 43 L N 2.352 123.116 121.223 -0.765 0.000 2.491 43 L HA 0.528 4.867 4.340 -0.001 0.000 0.267 43 L C -2.708 174.100 176.870 -0.103 0.000 0.971 43 L CA -2.019 52.469 54.840 -0.587 0.000 0.857 43 L CB 2.587 44.181 42.059 -0.775 0.000 1.226 43 L HN 0.098 nan 8.230 nan 0.000 0.408 44 P HA -0.097 nan 4.420 nan 0.000 0.261 44 P C -0.806 176.689 177.300 0.325 0.000 1.173 44 P CA 0.295 63.582 63.100 0.311 0.000 0.760 44 P CB 0.173 32.059 31.700 0.310 0.000 0.783 45 Y N 1.683 122.077 120.300 0.157 0.000 2.480 45 Y HA 0.315 4.864 4.550 -0.001 0.000 0.338 45 Y C 1.947 177.939 175.900 0.154 0.000 1.220 45 Y CA 1.727 59.907 58.100 0.133 0.000 1.430 45 Y CB -0.022 38.490 38.460 0.086 0.000 1.311 45 Y HN 0.789 nan 8.280 nan 0.000 0.575 46 G N 2.402 111.369 108.800 0.279 0.000 2.303 46 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 46 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 46 G C 0.074 175.115 174.900 0.235 0.000 1.106 46 G CA 0.361 45.584 45.100 0.204 0.000 0.900 46 G HN 0.849 nan 8.290 nan 0.000 0.495 47 W N -0.011 121.300 121.300 0.018 0.000 5.014 47 W HA 0.231 4.890 4.660 -0.000 0.000 0.183 47 W C 0.886 177.391 176.519 -0.023 0.000 1.511 47 W CA 1.495 58.836 57.345 -0.006 0.000 2.181 47 W CB -0.119 29.326 29.460 -0.024 0.000 0.906 47 W HN 0.687 nan 8.180 nan 0.000 0.985 48 T N 2.208 116.999 114.554 0.394 0.000 2.913 48 T HA 0.518 4.867 4.350 -0.001 0.000 0.287 48 T C -2.549 172.193 174.700 0.070 0.000 1.008 48 T CA -1.308 60.911 62.100 0.197 0.000 1.067 48 T CB 1.423 70.421 68.868 0.216 0.000 0.996 48 T HN -0.058 nan 8.240 nan 0.000 0.513 49 P HA 0.549 nan 4.420 nan 0.000 0.304 49 P C 0.737 178.047 177.300 0.016 0.000 1.360 49 P CA -0.227 62.879 63.100 0.010 0.000 0.869 49 P CB 1.172 32.862 31.700 -0.017 0.000 0.988 50 G N 1.675 110.488 108.800 0.021 0.000 2.238 50 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 50 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 50 G C -0.192 174.719 174.900 0.018 0.000 0.996 50 G CA -0.242 44.868 45.100 0.016 0.000 0.632 50 G HN 0.524 nan 8.290 nan 0.000 0.503 51 V N 2.101 122.029 119.914 0.023 0.000 2.583 51 V HA 0.523 4.643 4.120 -0.001 0.000 0.287 51 V C 0.502 176.619 176.094 0.038 0.000 1.051 51 V CA -0.074 62.229 62.300 0.005 0.000 1.010 51 V CB 1.454 33.256 31.823 -0.036 0.000 0.988 51 V HN 0.332 nan 8.190 nan 0.000 0.478 52 K N 3.896 124.327 120.400 0.050 0.000 2.203 52 K HA 0.498 4.818 4.320 -0.001 0.000 0.251 52 K C 0.411 177.163 176.600 0.254 0.000 0.944 52 K CA -0.791 55.573 56.287 0.127 0.000 0.829 52 K CB 2.578 35.127 32.500 0.082 0.000 1.125 52 K HN 0.794 nan 8.250 nan 0.000 0.430 53 R N 1.163 121.868 120.500 0.342 0.000 2.088 53 R HA 0.027 4.367 4.340 -0.001 0.000 0.195 53 R C 1.739 178.269 176.300 0.384 0.000 1.137 53 R CA 1.545 57.952 56.100 0.511 0.000 1.057 53 R CB -0.344 30.082 30.300 0.210 0.000 0.748 53 R HN 0.654 nan 8.270 nan 0.000 0.511 54 N N -1.213 117.632 118.700 0.242 0.000 2.135 54 N HA -0.053 4.687 4.740 -0.001 0.000 0.186 54 N C 1.033 176.677 175.510 0.223 0.000 1.027 54 N CA 1.729 54.903 53.050 0.206 0.000 0.849 54 N CB 0.243 38.827 38.487 0.162 0.000 1.002 54 N HN 0.614 nan 8.380 nan 0.000 0.425 55 G N -1.530 107.453 108.800 0.305 0.000 3.934 55 G HA2 0.237 4.196 3.960 -0.001 0.000 0.212 55 G HA3 0.237 4.196 3.960 -0.001 0.000 0.212 55 G C -0.406 174.357 174.900 -0.229 0.000 1.126 55 G CA -0.260 44.864 45.100 0.040 0.000 0.877 55 G HN 0.014 nan 8.290 nan 0.000 0.556 56 F N 0.659 120.644 119.950 0.058 0.000 2.579 56 F HA 0.647 5.173 4.527 -0.001 0.000 0.324 56 F C -2.250 173.591 175.800 0.068 0.000 1.058 56 F CA -2.794 55.237 58.000 0.051 0.000 0.944 56 F CB 1.869 40.893 39.000 0.040 0.000 1.245 56 F HN -0.243 nan 8.300 nan 0.000 0.477 57 P HA 0.140 nan 4.420 nan 0.000 0.272 57 P C -0.961 176.446 177.300 0.178 0.000 1.240 57 P CA -0.283 62.908 63.100 0.153 0.000 0.791 57 P CB 0.947 32.711 31.700 0.107 0.000 0.978 58 V N 0.855 120.859 119.914 0.150 0.000 2.394 58 V HA 0.624 4.744 4.120 -0.001 0.000 0.282 58 V C 0.241 176.395 176.094 0.100 0.000 1.031 58 V CA -0.673 61.713 62.300 0.142 0.000 0.881 58 V CB 0.372 32.306 31.823 0.186 0.000 0.982 58 V HN 0.769 nan 8.190 nan 0.000 0.451 59 A N 6.320 129.188 122.820 0.079 0.000 2.504 59 A HA 0.404 4.723 4.320 -0.001 0.000 0.257 59 A C -0.237 177.377 177.584 0.051 0.000 1.136 59 A CA 0.146 52.217 52.037 0.056 0.000 0.823 59 A CB -0.029 18.994 19.000 0.039 0.000 1.085 59 A HN 1.130 nan 8.150 nan 0.000 0.521 60 L N -1.203 120.042 121.223 0.037 0.000 2.346 60 L HA 0.622 4.961 4.340 -0.001 0.000 0.276 60 L C 1.163 178.048 176.870 0.025 0.000 1.006 60 L CA 0.439 55.297 54.840 0.030 0.000 0.817 60 L CB 1.165 43.237 42.059 0.021 0.000 1.272 60 L HN 0.837 nan 8.230 nan 0.000 0.421 61 A N 3.988 126.823 122.820 0.025 0.000 1.877 61 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 61 A C 2.042 179.635 177.584 0.015 0.000 1.186 61 A CA 1.647 53.697 52.037 0.021 0.000 0.620 61 A CB -0.365 18.648 19.000 0.022 0.000 0.822 61 A HN 0.837 nan 8.150 nan 0.000 0.443 62 R N 0.291 120.797 120.500 0.011 0.000 2.193 62 R HA -0.003 4.336 4.340 -0.001 0.000 0.229 62 R C 1.918 178.222 176.300 0.008 0.000 1.110 62 R CA 1.724 57.828 56.100 0.007 0.000 0.988 62 R CB -0.714 29.587 30.300 0.002 0.000 0.871 62 R HN 0.403 nan 8.270 nan 0.000 0.458 63 A N 0.042 122.869 122.820 0.011 0.000 1.873 63 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 63 A C 2.168 179.760 177.584 0.015 0.000 1.186 63 A CA 1.560 53.605 52.037 0.013 0.000 0.616 63 A CB -0.838 18.173 19.000 0.017 0.000 0.823 63 A HN 0.324 nan 8.150 nan 0.000 0.442 64 V N -0.524 119.400 119.914 0.016 0.000 3.129 64 V HA -0.064 4.056 4.120 -0.001 0.000 0.259 64 V C 2.220 178.324 176.094 0.016 0.000 1.116 64 V CA 2.139 64.449 62.300 0.015 0.000 1.127 64 V CB -0.701 31.130 31.823 0.014 0.000 0.742 64 V HN 0.678 nan 8.190 nan 0.000 0.474 65 S N 0.471 116.180 115.700 0.015 0.000 2.387 65 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 65 S C 1.823 176.432 174.600 0.016 0.000 1.026 65 S CA 1.738 59.948 58.200 0.015 0.000 0.972 65 S CB -1.265 61.942 63.200 0.011 0.000 0.814 65 S HN 0.742 nan 8.310 nan 0.000 0.477 66 N N 1.503 120.210 118.700 0.011 0.000 2.149 66 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 66 N C 2.178 177.698 175.510 0.016 0.000 1.019 66 N CA 1.564 54.619 53.050 0.009 0.000 0.857 66 N CB -0.271 38.220 38.487 0.006 0.000 0.997 66 N HN 0.847 nan 8.380 nan 0.000 0.426 67 E N 1.186 121.397 120.200 0.019 0.000 2.079 67 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 67 E C 1.775 178.393 176.600 0.029 0.000 0.961 67 E CA 0.616 57.029 56.400 0.022 0.000 0.823 67 E CB -0.416 29.296 29.700 0.019 0.000 0.789 67 E HN 0.203 nan 8.360 nan 0.000 0.459 68 I N 0.586 121.173 120.570 0.029 0.000 2.703 68 I HA 0.030 4.200 4.170 -0.001 0.000 0.259 68 I C 2.651 178.800 176.117 0.053 0.000 1.151 68 I CA 1.298 62.619 61.300 0.034 0.000 1.470 68 I CB -0.208 37.806 38.000 0.023 0.000 1.112 68 I HN 0.295 nan 8.210 nan 0.000 0.437 69 V N 1.047 120.994 119.914 0.055 0.000 2.575 69 V HA 0.127 4.247 4.120 -0.001 0.000 0.242 69 V C 1.585 177.738 176.094 0.098 0.000 1.045 69 V CA 0.198 62.546 62.300 0.080 0.000 1.065 69 V CB -0.103 31.759 31.823 0.065 0.000 0.717 69 V HN 0.252 nan 8.190 nan 0.000 0.467 70 R N 1.510 122.041 120.500 0.051 0.000 2.485 70 R HA 0.065 4.404 4.340 -0.001 0.000 0.304 70 R C -0.758 175.601 176.300 0.099 0.000 0.934 70 R CA 0.503 56.616 56.100 0.021 0.000 1.102 70 R CB -0.300 30.003 30.300 0.005 0.000 0.906 70 R HN 0.621 nan 8.270 nan 0.000 0.407 71 F N 4.847 124.799 119.950 0.004 0.000 2.599 71 F HA 0.580 5.107 4.527 -0.001 0.000 0.311 71 F C -2.676 173.126 175.800 0.004 0.000 1.076 71 F CA -3.478 54.524 58.000 0.004 0.000 0.937 71 F CB 1.061 40.064 39.000 0.005 0.000 1.282 71 F HN 0.336 nan 8.300 nan 0.000 0.460 72 P HA 0.103 nan 4.420 nan 0.000 0.268 72 P C 0.964 178.369 177.300 0.175 0.000 1.282 72 P CA 0.204 63.391 63.100 0.144 0.000 0.880 72 P CB 0.562 32.354 31.700 0.152 0.000 0.971 73 T N 0.765 115.161 114.554 -0.264 0.000 2.932 73 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 73 T C 0.858 175.619 174.700 0.101 0.000 1.131 73 T CA 1.921 63.853 62.100 -0.281 0.000 1.107 73 T CB -0.620 68.097 68.868 -0.252 0.000 0.824 73 T HN 0.461 nan 8.240 nan 0.000 0.552 74 D N -0.660 119.832 120.400 0.153 0.000 2.369 74 D HA 0.026 4.665 4.640 -0.001 0.000 0.211 74 D C 1.483 177.885 176.300 0.170 0.000 1.077 74 D CA -0.133 53.950 54.000 0.138 0.000 0.842 74 D CB -0.120 40.725 40.800 0.075 0.000 0.947 74 D HN 0.514 nan 8.370 nan 0.000 0.509 75 Q N 0.430 120.394 119.800 0.273 0.000 2.360 75 Q HA 0.144 4.483 4.340 -0.001 0.000 0.202 75 Q C 0.392 176.411 176.000 0.032 0.000 0.915 75 Q CA -0.451 55.428 55.803 0.127 0.000 0.943 75 Q CB 0.538 29.333 28.738 0.095 0.000 1.064 75 Q HN 0.160 nan 8.270 nan 0.000 0.511 76 L N 2.378 123.684 121.223 0.138 0.000 2.720 76 L HA -0.103 4.236 4.340 -0.001 0.000 0.289 76 L C 0.416 177.279 176.870 -0.012 0.000 1.232 76 L CA 1.171 56.045 54.840 0.057 0.000 0.915 76 L CB 0.518 42.680 42.059 0.172 0.000 1.184 76 L HN -0.039 nan 8.230 nan 0.000 0.491 77 T N 5.597 120.103 114.554 -0.079 0.000 2.749 77 T HA 0.615 4.965 4.350 -0.001 0.000 0.287 77 T C -2.322 172.368 174.700 -0.016 0.000 0.970 77 T CA -1.561 60.508 62.100 -0.051 0.000 0.980 77 T CB 0.887 69.712 68.868 -0.072 0.000 0.924 77 T HN 0.436 nan 8.240 nan 0.000 0.456 78 P HA 0.287 nan 4.420 nan 0.000 0.287 78 P C -0.730 176.572 177.300 0.004 0.000 1.294 78 P CA -0.389 62.718 63.100 0.012 0.000 0.776 78 P CB 0.647 32.357 31.700 0.016 0.000 0.889 79 D N 2.632 123.040 120.400 0.013 0.000 2.398 79 D HA -0.048 4.592 4.640 -0.001 0.000 0.250 79 D C 0.970 177.266 176.300 -0.006 0.000 1.287 79 D CA 0.315 54.318 54.000 0.004 0.000 0.992 79 D CB 0.369 41.184 40.800 0.025 0.000 1.071 79 D HN 0.234 nan 8.370 nan 0.000 0.514 80 Q N 2.111 121.902 119.800 -0.015 0.000 2.443 80 Q HA -0.153 4.186 4.340 -0.001 0.000 0.213 80 Q C 0.648 176.627 176.000 -0.036 0.000 0.982 80 Q CA 1.029 56.819 55.803 -0.020 0.000 0.894 80 Q CB 0.334 29.060 28.738 -0.020 0.000 0.947 80 Q HN 0.658 nan 8.270 nan 0.000 0.480 81 E N -0.836 119.332 120.200 -0.054 0.000 2.489 81 E HA 0.081 4.430 4.350 -0.001 0.000 0.204 81 E C -0.120 176.402 176.600 -0.130 0.000 1.006 81 E CA -0.092 56.259 56.400 -0.082 0.000 0.936 81 E CB 0.708 30.356 29.700 -0.086 0.000 1.002 81 E HN -0.095 nan 8.360 nan 0.000 0.488 82 R N 0.342 120.768 120.500 -0.124 0.000 2.778 82 R HA 0.372 4.712 4.340 -0.001 0.000 0.277 82 R C -0.828 175.449 176.300 -0.038 0.000 0.977 82 R CA -0.607 55.380 56.100 -0.188 0.000 0.950 82 R CB 1.648 31.804 30.300 -0.240 0.000 1.165 82 R HN -0.011 nan 8.270 nan 0.000 0.474 83 S N 1.618 117.327 115.700 0.015 0.000 2.537 83 S HA 0.258 4.728 4.470 -0.001 0.000 0.301 83 S C 0.663 175.363 174.600 0.167 0.000 1.092 83 S CA -0.715 57.532 58.200 0.079 0.000 1.048 83 S CB 1.297 64.532 63.200 0.059 0.000 1.053 83 S HN 0.461 nan 8.310 nan 0.000 0.501 84 L N 1.441 122.737 121.223 0.122 0.000 2.270 84 L HA -0.047 4.293 4.340 -0.001 0.000 0.217 84 L C 2.160 179.105 176.870 0.126 0.000 1.107 84 L CA 1.806 56.716 54.840 0.117 0.000 0.772 84 L CB -1.153 40.949 42.059 0.073 0.000 0.902 84 L HN 0.968 nan 8.230 nan 0.000 0.439 85 M N -2.249 117.437 119.600 0.143 0.000 2.630 85 M HA -0.143 4.337 4.480 -0.001 0.000 0.254 85 M C 1.666 178.099 176.300 0.221 0.000 1.092 85 M CA 1.155 56.548 55.300 0.156 0.000 1.087 85 M CB -0.664 32.024 32.600 0.148 0.000 1.453 85 M HN 0.246 nan 8.290 nan 0.000 0.509 86 F N 0.588 120.579 119.950 0.067 0.000 2.367 86 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 86 F C 1.752 177.604 175.800 0.088 0.000 1.094 86 F CA 1.497 59.542 58.000 0.075 0.000 1.409 86 F CB -0.282 38.740 39.000 0.037 0.000 1.064 86 F HN 0.408 nan 8.300 nan 0.000 0.528 87 M N -0.479 119.086 119.600 -0.058 0.000 2.287 87 M HA 0.067 4.547 4.480 -0.001 0.000 0.266 87 M C 1.896 178.128 176.300 -0.113 0.000 1.079 87 M CA 1.372 56.567 55.300 -0.174 0.000 1.146 87 M CB -0.750 31.810 32.600 -0.066 0.000 1.374 87 M HN 0.016 nan 8.290 nan 0.000 0.435 88 Q N 0.309 120.096 119.800 -0.022 0.000 2.050 88 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 88 Q C 1.874 177.845 176.000 -0.049 0.000 0.980 88 Q CA 2.233 58.012 55.803 -0.040 0.000 0.840 88 Q CB -0.909 27.829 28.738 -0.000 0.000 0.898 88 Q HN 0.799 nan 8.270 nan 0.000 0.424 89 W N 0.483 121.723 121.300 -0.100 0.000 2.331 89 W HA -0.169 4.491 4.660 -0.001 0.000 0.291 89 W C 1.630 178.063 176.519 -0.143 0.000 1.214 89 W CA 1.707 58.998 57.345 -0.091 0.000 1.228 89 W CB -0.560 28.879 29.460 -0.036 0.000 1.135 89 W HN 0.304 nan 8.180 nan 0.000 0.537 90 G N 0.262 109.018 108.800 -0.072 0.000 2.545 90 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.217 90 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.217 90 G C 1.379 176.144 174.900 -0.226 0.000 1.218 90 G CA 1.350 46.352 45.100 -0.164 0.000 0.787 90 G HN 0.371 nan 8.290 nan 0.000 0.571 91 Q N -0.624 119.009 119.800 -0.278 0.000 2.045 91 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 91 Q C 2.578 178.201 176.000 -0.629 0.000 0.991 91 Q CA 1.610 57.153 55.803 -0.434 0.000 0.851 91 Q CB -0.292 28.209 28.738 -0.396 0.000 0.911 91 Q HN 0.394 nan 8.270 nan 0.000 0.418 92 L N 0.377 121.279 121.223 -0.534 0.000 1.971 92 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 92 L C 2.305 178.914 176.870 -0.435 0.000 1.072 92 L CA 1.699 56.227 54.840 -0.519 0.000 0.758 92 L CB -0.783 40.911 42.059 -0.607 0.000 0.889 92 L HN 0.388 nan 8.230 nan 0.000 0.433 93 L N -0.234 120.696 121.223 -0.488 0.000 1.978 93 L HA -0.327 4.013 4.340 -0.001 0.000 0.218 93 L C 2.324 179.125 176.870 -0.115 0.000 1.075 93 L CA 2.488 57.162 54.840 -0.276 0.000 0.767 93 L CB -1.221 40.754 42.059 -0.140 0.000 0.890 93 L HN 0.539 nan 8.230 nan 0.000 0.434 94 D N -1.268 119.072 120.400 -0.100 0.000 2.154 94 D HA -0.305 4.335 4.640 -0.001 0.000 0.190 94 D C 1.897 178.263 176.300 0.109 0.000 1.003 94 D CA 2.072 56.076 54.000 0.006 0.000 0.849 94 D CB -0.201 40.597 40.800 -0.004 0.000 0.942 94 D HN 0.676 nan 8.370 nan 0.000 0.446 95 H N -0.583 118.408 119.070 -0.130 0.000 2.543 95 H HA -0.093 4.462 4.556 -0.001 0.000 0.286 95 H C 1.540 176.804 175.328 -0.108 0.000 1.037 95 H CA 0.506 56.465 56.048 -0.148 0.000 1.250 95 H CB 0.352 29.999 29.762 -0.193 0.000 1.373 95 H HN 0.223 nan 8.280 nan 0.000 0.580 96 D N 0.306 120.725 120.400 0.031 0.000 2.277 96 D HA -0.035 4.605 4.640 -0.001 0.000 0.209 96 D C 1.999 178.320 176.300 0.036 0.000 0.970 96 D CA 0.225 54.230 54.000 0.007 0.000 0.874 96 D CB 0.527 41.314 40.800 -0.022 0.000 0.982 96 D HN 0.327 nan 8.370 nan 0.000 0.504 97 L N 0.185 121.438 121.223 0.050 0.000 2.116 97 L HA 0.112 4.451 4.340 -0.001 0.000 0.200 97 L C 0.646 177.581 176.870 0.108 0.000 1.084 97 L CA 0.679 55.563 54.840 0.073 0.000 0.766 97 L CB -0.256 41.844 42.059 0.067 0.000 0.930 97 L HN -0.024 nan 8.230 nan 0.000 0.453 98 D N -2.460 118.017 120.400 0.129 0.000 2.523 98 D HA 0.566 5.206 4.640 -0.001 0.000 0.236 98 D C -1.089 175.364 176.300 0.254 0.000 1.094 98 D CA -0.514 53.611 54.000 0.210 0.000 0.942 98 D CB 2.405 43.364 40.800 0.266 0.000 1.447 98 D HN -0.158 nan 8.370 nan 0.000 0.479 99 F N 0.030 120.019 119.950 0.064 0.000 2.654 99 F HA 0.510 5.037 4.527 -0.001 0.000 0.314 99 F C -1.733 174.080 175.800 0.022 0.000 1.116 99 F CA -0.861 57.142 58.000 0.005 0.000 1.017 99 F CB 2.221 41.180 39.000 -0.069 0.000 1.285 99 F HN 0.522 nan 8.300 nan 0.000 0.448 100 T N 5.454 119.961 114.554 -0.077 0.000 2.963 100 T HA 0.468 4.817 4.350 -0.001 0.000 0.328 100 T C -2.682 171.736 174.700 -0.470 0.000 1.048 100 T CA -1.217 60.753 62.100 -0.217 0.000 1.033 100 T CB 1.189 70.171 68.868 0.192 0.000 1.010 100 T HN 0.311 nan 8.240 nan 0.000 0.469 101 P HA 0.244 nan 4.420 nan 0.000 0.266 101 P C -0.169 176.993 177.300 -0.229 0.000 1.195 101 P CA -0.229 62.582 63.100 -0.482 0.000 0.768 101 P CB 0.861 32.324 31.700 -0.394 0.000 0.838 102 E N 2.522 122.626 120.200 -0.159 0.000 2.254 102 E HA 0.513 4.863 4.350 -0.001 0.000 0.258 102 E C -2.105 174.460 176.600 -0.059 0.000 1.033 102 E CA -1.750 54.608 56.400 -0.070 0.000 0.893 102 E CB 0.006 29.693 29.700 -0.022 0.000 1.204 102 E HN 0.381 nan 8.360 nan 0.000 0.425 103 P HA 0.267 nan 4.420 nan 0.000 0.231 103 P C -0.647 176.645 177.300 -0.013 0.000 1.772 103 P CA -0.307 62.777 63.100 -0.027 0.000 1.167 103 P CB 0.504 32.192 31.700 -0.020 0.000 1.691 104 A N 0.000 122.813 122.820 -0.012 0.000 2.254 104 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 104 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 104 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486