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 2zjr_1_T DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.847 177.584 0.438 0.000 1.274 2 A CA 0.000 52.188 52.037 0.253 0.000 0.836 2 A CB 0.000 19.068 19.000 0.114 0.000 0.831 3 H N -1.295 117.775 119.070 -0.000 0.000 4.077 3 H HA 0.250 4.806 4.556 0.000 0.000 0.270 3 H C -0.951 174.377 175.328 -0.000 0.000 1.499 3 H CA 0.405 56.453 56.048 -0.000 0.000 1.228 3 H CB -0.556 29.206 29.762 -0.000 0.000 1.611 3 H HN 1.033 nan 8.280 nan 0.000 0.779 4 K N 0.487 120.777 120.400 -0.182 0.000 3.564 4 K HA 0.460 4.780 4.320 0.000 0.000 0.157 4 K C -1.089 175.442 176.600 -0.114 0.000 1.017 4 K CA -0.460 55.719 56.287 -0.181 0.000 0.802 4 K CB 0.636 33.107 32.500 -0.049 0.000 0.764 4 K HN 0.175 nan 8.250 nan 0.000 0.460 5 K N 0.441 120.726 120.400 -0.192 0.000 1.956 5 K HA 0.628 4.948 4.320 0.000 0.000 0.245 5 K C 0.235 176.824 176.600 -0.018 0.000 1.015 5 K CA -0.370 55.932 56.287 0.026 0.000 0.864 5 K CB 0.127 32.775 32.500 0.247 0.000 1.570 5 K HN 0.224 nan 8.250 nan 0.000 0.577 6 G N -0.457 108.386 108.800 0.072 0.000 2.528 6 G HA2 0.383 4.343 3.960 0.000 0.000 0.289 6 G HA3 0.383 4.343 3.960 0.000 0.000 0.289 6 G C 0.572 175.539 174.900 0.111 0.000 1.192 6 G CA -0.622 44.509 45.100 0.053 0.000 0.921 6 G HN 0.167 nan 8.290 nan 0.000 0.512 7 V N 1.009 120.964 119.914 0.068 0.000 2.239 7 V HA 0.180 4.300 4.120 0.000 0.000 0.236 7 V C 1.839 177.973 176.094 0.066 0.000 1.040 7 V CA 1.632 63.980 62.300 0.080 0.000 0.996 7 V CB -1.316 30.533 31.823 0.044 0.000 0.640 7 V HN 0.798 nan 8.190 nan 0.000 0.456 8 G N -0.596 108.228 108.800 0.040 0.000 2.410 8 G HA2 0.439 4.399 3.960 0.000 0.000 0.330 8 G HA3 0.439 4.399 3.960 0.000 0.000 0.330 8 G C -0.453 174.461 174.900 0.024 0.000 1.142 8 G CA -0.230 44.886 45.100 0.027 0.000 0.902 8 G HN 0.234 nan 8.290 nan 0.000 0.491 9 S N 0.908 116.619 115.700 0.017 0.000 2.481 9 S HA 0.225 4.695 4.470 0.000 0.000 0.282 9 S C 1.003 175.610 174.600 0.011 0.000 1.243 9 S CA -0.308 57.900 58.200 0.014 0.000 1.078 9 S CB 0.138 63.343 63.200 0.008 0.000 0.916 9 S HN 0.638 nan 8.310 nan 0.000 0.495 10 S N 3.872 119.579 115.700 0.011 0.000 2.580 10 S HA 0.192 4.662 4.470 0.000 0.000 0.266 10 S C 0.173 174.776 174.600 0.006 0.000 1.354 10 S CA -0.612 57.593 58.200 0.008 0.000 1.008 10 S CB 0.105 63.310 63.200 0.008 0.000 0.898 10 S HN 0.698 nan 8.310 nan 0.000 0.555 11 K N 0.539 120.941 120.400 0.004 0.000 3.510 11 K HA -0.131 4.189 4.320 0.000 0.000 0.275 11 K C -0.557 176.044 176.600 0.001 0.000 1.094 11 K CA 0.175 56.463 56.287 0.002 0.000 0.822 11 K CB -1.803 30.699 32.500 0.002 0.000 1.351 11 K HN 0.538 nan 8.250 nan 0.000 0.458 12 N N -0.512 118.189 118.700 0.001 0.000 2.823 12 N HA 0.574 5.314 4.740 0.000 0.000 0.324 12 N C 1.087 176.596 175.510 -0.001 0.000 1.336 12 N CA 0.014 53.064 53.050 0.000 0.000 0.861 12 N CB 1.293 39.780 38.487 0.001 0.000 1.157 12 N HN 0.361 nan 8.380 nan 0.000 0.585 13 G N -0.662 108.137 108.800 -0.002 0.000 3.988 13 G HA2 -0.024 3.936 3.960 0.000 0.000 0.195 13 G HA3 -0.024 3.936 3.960 0.000 0.000 0.195 13 G C 0.087 174.985 174.900 -0.004 0.000 1.060 13 G CA -0.249 44.849 45.100 -0.003 0.000 0.847 13 G HN 0.287 nan 8.290 nan 0.000 0.515 14 R N 1.870 122.367 120.500 -0.004 0.000 2.679 14 R HA 0.453 4.793 4.340 0.000 0.000 0.268 14 R C -0.189 176.108 176.300 -0.005 0.000 1.044 14 R CA 0.376 56.473 56.100 -0.004 0.000 1.105 14 R CB -0.153 30.145 30.300 -0.003 0.000 0.989 14 R HN 0.259 nan 8.270 nan 0.000 0.447 15 D N 0.193 120.589 120.400 -0.007 0.000 10.806 15 D HA -0.137 4.503 4.640 0.000 0.000 0.351 15 D C -0.698 175.595 176.300 -0.011 0.000 3.130 15 D CA 0.936 54.931 54.000 -0.008 0.000 2.646 15 D CB -0.904 39.892 40.800 -0.006 0.000 1.204 15 D HN 0.507 nan 8.370 nan 0.000 0.941 16 S N -0.130 115.561 115.700 -0.014 0.000 3.319 16 S HA 0.564 5.034 4.470 0.000 0.000 0.310 16 S C -1.810 172.777 174.600 -0.021 0.000 1.223 16 S CA -0.494 57.695 58.200 -0.018 0.000 1.189 16 S CB 1.033 64.219 63.200 -0.022 0.000 1.514 16 S HN 0.512 nan 8.310 nan 0.000 0.554 17 N N 0.682 119.364 118.700 -0.030 0.000 2.277 17 N HA 0.415 5.155 4.740 0.000 0.000 0.286 17 N C -2.356 173.119 175.510 -0.058 0.000 1.140 17 N CA -0.972 52.057 53.050 -0.034 0.000 0.799 17 N CB 1.548 40.019 38.487 -0.026 0.000 1.596 17 N HN 0.207 nan 8.380 nan 0.000 0.473 18 P HA -0.188 nan 4.420 nan 0.000 0.214 18 P C -0.450 176.728 177.300 -0.203 0.000 1.163 18 P CA 1.469 64.508 63.100 -0.102 0.000 0.889 18 P CB 0.102 31.774 31.700 -0.046 0.000 0.790 19 K N -4.210 116.104 120.400 -0.142 0.000 2.682 19 K HA -0.258 4.062 4.320 0.000 0.000 0.590 19 K C -0.978 175.386 176.600 -0.394 0.000 2.569 19 K CA 0.776 56.968 56.287 -0.158 0.000 1.990 19 K CB -1.511 30.920 32.500 -0.114 0.000 2.662 19 K HN 0.103 nan 8.250 nan 0.000 0.269 20 Y N 0.023 120.328 120.300 0.008 0.000 2.860 20 Y HA 0.617 5.167 4.550 0.000 0.000 0.230 20 Y C -0.093 175.815 175.900 0.013 0.000 2.375 20 Y CA -0.114 57.993 58.100 0.011 0.000 0.933 20 Y CB 0.296 38.764 38.460 0.012 0.000 2.094 20 Y HN 0.701 nan 8.280 nan 0.000 0.400 21 L N -0.650 120.742 121.223 0.282 0.000 0.584 21 L HA 0.140 4.480 4.340 0.000 0.000 0.356 21 L C -0.056 176.884 176.870 0.117 0.000 0.944 21 L CA 0.503 55.427 54.840 0.140 0.000 1.223 21 L CB -1.674 40.441 42.059 0.092 0.000 0.011 21 L HN 1.098 nan 8.230 nan 0.000 0.091 22 G N 0.088 108.925 108.800 0.062 0.000 2.251 22 G HA2 0.385 4.345 3.960 0.000 0.000 0.058 22 G HA3 0.385 4.345 3.960 0.000 0.000 0.058 22 G C -1.339 173.523 174.900 -0.064 0.000 0.922 22 G CA 0.134 45.256 45.100 0.037 0.000 1.133 22 G HN 1.110 nan 8.290 nan 0.000 0.410 23 V N 1.729 121.573 119.914 -0.117 0.000 2.697 23 V HA 0.458 4.578 4.120 0.000 0.000 0.296 23 V C 0.169 176.070 176.094 -0.322 0.000 1.140 23 V CA -0.710 61.362 62.300 -0.380 0.000 0.921 23 V CB 1.661 32.990 31.823 -0.823 0.000 1.036 23 V HN 0.609 nan 8.190 nan 0.000 0.438 24 K N 1.558 121.827 120.400 -0.218 0.000 2.211 24 K HA 0.261 4.581 4.320 0.000 0.000 0.201 24 K C 0.401 176.978 176.600 -0.039 0.000 1.052 24 K CA 0.612 56.856 56.287 -0.071 0.000 0.973 24 K CB 0.268 32.746 32.500 -0.036 0.000 0.766 24 K HN 0.310 nan 8.250 nan 0.000 0.466 25 K N 0.822 121.128 120.400 -0.157 0.000 2.579 25 K HA 0.306 4.627 4.320 0.000 0.000 0.250 25 K C -0.721 175.843 176.600 -0.060 0.000 0.952 25 K CA -0.506 55.776 56.287 -0.008 0.000 0.857 25 K CB 0.838 33.361 32.500 0.038 0.000 1.123 25 K HN -0.195 nan 8.250 nan 0.000 0.433 26 F N -0.044 119.940 119.950 0.056 0.000 2.368 26 F HA 0.379 4.906 4.527 0.000 0.000 0.315 26 F C 1.788 177.639 175.800 0.086 0.000 1.145 26 F CA -0.531 57.442 58.000 -0.044 0.000 1.095 26 F CB 0.412 39.314 39.000 -0.162 0.000 1.286 26 F HN 0.543 nan 8.300 nan 0.000 0.530 27 G N 0.013 108.898 108.800 0.141 0.000 2.248 27 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 27 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 27 G C 0.826 175.833 174.900 0.178 0.000 1.214 27 G CA 0.289 45.553 45.100 0.273 0.000 0.979 27 G HN 1.343 nan 8.290 nan 0.000 0.454 28 G N 1.793 110.696 108.800 0.172 0.000 2.179 28 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 28 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 28 G C 0.216 175.173 174.900 0.096 0.000 0.990 28 G CA 0.104 45.270 45.100 0.110 0.000 0.646 28 G HN 0.734 nan 8.290 nan 0.000 0.517 29 E N 0.616 120.888 120.200 0.120 0.000 2.316 29 E HA 0.385 4.735 4.350 0.000 0.000 0.275 29 E C 0.482 177.128 176.600 0.076 0.000 1.029 29 E CA -0.492 55.967 56.400 0.099 0.000 0.871 29 E CB 1.853 31.629 29.700 0.126 0.000 1.022 29 E HN 0.092 nan 8.360 nan 0.000 0.418 30 V N 5.745 125.693 119.914 0.057 0.000 2.356 30 V HA -0.068 4.052 4.120 0.000 0.000 0.244 30 V C 0.762 176.883 176.094 0.044 0.000 1.120 30 V CA 0.015 62.342 62.300 0.045 0.000 1.181 30 V CB -1.121 30.723 31.823 0.035 0.000 1.244 30 V HN 0.419 nan 8.190 nan 0.000 0.487 31 V N 3.313 123.254 119.914 0.045 0.000 4.012 31 V HA 0.304 4.424 4.120 0.000 0.000 0.284 31 V C 0.309 176.424 176.094 0.034 0.000 1.020 31 V CA -0.316 62.008 62.300 0.041 0.000 1.039 31 V CB 0.080 31.923 31.823 0.033 0.000 1.203 31 V HN 0.774 nan 8.190 nan 0.000 0.456 32 K N -1.526 118.896 120.400 0.036 0.000 2.571 32 K HA 0.659 4.979 4.320 0.000 0.000 0.289 32 K C -1.086 175.539 176.600 0.042 0.000 1.028 32 K CA -0.387 55.920 56.287 0.033 0.000 0.895 32 K CB 1.950 34.467 32.500 0.029 0.000 1.534 32 K HN 1.027 nan 8.250 nan 0.000 0.421 33 A N 0.632 123.475 122.820 0.038 0.000 2.492 33 A HA 0.481 4.801 4.320 0.000 0.000 0.254 33 A C 1.009 178.622 177.584 0.048 0.000 1.091 33 A CA 1.310 53.376 52.037 0.048 0.000 0.768 33 A CB -0.712 18.309 19.000 0.034 0.000 1.028 33 A HN 1.008 nan 8.150 nan 0.000 0.498 34 G N 2.511 111.355 108.800 0.075 0.000 2.317 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 34 G C 0.418 175.350 174.900 0.054 0.000 1.042 34 G CA 0.103 45.227 45.100 0.041 0.000 0.623 34 G HN 0.822 nan 8.290 nan 0.000 0.509 35 N N 1.175 119.912 118.700 0.060 0.000 2.294 35 N HA 0.212 4.952 4.740 0.000 0.000 0.248 35 N C 0.470 176.033 175.510 0.088 0.000 1.242 35 N CA 0.618 53.701 53.050 0.055 0.000 0.848 35 N CB 0.368 38.884 38.487 0.048 0.000 1.084 35 N HN 0.482 nan 8.380 nan 0.000 0.457 36 I N 2.745 123.353 120.570 0.063 0.000 2.353 36 I HA 0.055 4.225 4.170 0.000 0.000 0.293 36 I C 0.806 176.941 176.117 0.030 0.000 0.992 36 I CA -0.434 60.912 61.300 0.077 0.000 1.268 36 I CB 1.085 39.113 38.000 0.047 0.000 1.387 36 I HN 0.349 nan 8.210 nan 0.000 0.478 37 L N 6.929 128.156 121.223 0.007 0.000 2.609 37 L HA 0.294 4.634 4.340 0.000 0.000 0.230 37 L C -0.150 176.651 176.870 -0.115 0.000 1.064 37 L CA 0.372 55.180 54.840 -0.054 0.000 0.873 37 L CB 0.291 42.307 42.059 -0.071 0.000 1.139 37 L HN 0.280 nan 8.230 nan 0.000 0.490 38 V N 0.084 119.946 119.914 -0.086 0.000 2.697 38 V HA 0.390 4.510 4.120 0.000 0.000 0.300 38 V C -0.702 175.374 176.094 -0.031 0.000 1.115 38 V CA -0.793 61.440 62.300 -0.113 0.000 0.912 38 V CB 2.241 33.954 31.823 -0.184 0.000 1.024 38 V HN 0.080 nan 8.190 nan 0.000 0.431 39 R N 3.740 124.227 120.500 -0.021 0.000 2.295 39 R HA 0.749 5.089 4.340 0.000 0.000 0.324 39 R C -0.591 175.734 176.300 0.041 0.000 0.968 39 R CA -0.498 55.617 56.100 0.026 0.000 0.837 39 R CB 1.802 32.117 30.300 0.025 0.000 1.133 39 R HN 0.887 nan 8.270 nan 0.000 0.450 40 Q N 1.231 121.070 119.800 0.066 0.000 2.565 40 Q HA 0.474 4.814 4.340 0.000 0.000 0.294 40 Q C -0.111 175.906 176.000 0.028 0.000 1.005 40 Q CA -1.158 54.687 55.803 0.070 0.000 0.771 40 Q CB 1.256 30.066 28.738 0.119 0.000 1.486 40 Q HN 0.095 nan 8.270 nan 0.000 0.422 41 R N 0.359 120.850 120.500 -0.016 0.000 2.048 41 R HA 0.252 4.592 4.340 0.000 0.000 0.221 41 R C 1.163 177.282 176.300 -0.303 0.000 1.174 41 R CA 1.487 57.506 56.100 -0.134 0.000 0.971 41 R CB -0.891 29.359 30.300 -0.084 0.000 0.863 41 R HN 0.803 nan 8.270 nan 0.000 0.439 42 G N -0.419 108.315 108.800 -0.111 0.000 2.975 42 G HA2 0.085 4.045 3.960 0.000 0.000 0.159 42 G HA3 0.085 4.045 3.960 0.000 0.000 0.159 42 G C -0.357 174.707 174.900 0.274 0.000 1.525 42 G CA 0.025 45.114 45.100 -0.018 0.000 1.075 42 G HN 0.233 nan 8.290 nan 0.000 0.574 43 T N 0.295 114.961 114.554 0.187 0.000 3.256 43 T HA 0.244 4.594 4.350 0.000 0.000 0.249 43 T C 1.372 176.072 174.700 -0.000 0.000 0.975 43 T CA -0.365 61.804 62.100 0.116 0.000 1.011 43 T CB 0.748 69.632 68.868 0.026 0.000 1.127 43 T HN 0.488 nan 8.240 nan 0.000 0.543 44 K N 1.182 121.610 120.400 0.047 0.000 2.015 44 K HA -0.125 4.195 4.320 0.000 0.000 0.220 44 K C -0.363 176.098 176.600 -0.232 0.000 1.055 44 K CA 1.565 57.840 56.287 -0.021 0.000 0.951 44 K CB 0.005 32.625 32.500 0.200 0.000 0.725 44 K HN 0.311 nan 8.250 nan 0.000 0.449 45 F N 1.090 120.977 119.950 -0.105 0.000 2.444 45 F HA 0.341 4.868 4.527 0.000 0.000 0.342 45 F C -0.401 175.240 175.800 -0.266 0.000 1.121 45 F CA -0.784 57.099 58.000 -0.195 0.000 0.997 45 F CB 1.790 40.719 39.000 -0.119 0.000 1.130 45 F HN -0.199 nan 8.300 nan 0.000 0.454 46 K N 2.054 122.216 120.400 -0.396 0.000 2.201 46 K HA 0.590 4.910 4.320 0.000 0.000 0.278 46 K C -0.084 176.446 176.600 -0.116 0.000 1.027 46 K CA -0.712 55.361 56.287 -0.356 0.000 0.909 46 K CB 1.234 33.347 32.500 -0.646 0.000 1.062 46 K HN 0.701 nan 8.250 nan 0.000 0.465 47 A N 3.409 126.212 122.820 -0.027 0.000 2.544 47 A HA 0.047 4.367 4.320 0.000 0.000 0.286 47 A C 0.996 178.647 177.584 0.112 0.000 1.274 47 A CA 0.564 52.588 52.037 -0.021 0.000 0.943 47 A CB -1.156 17.782 19.000 -0.104 0.000 1.032 47 A HN 0.899 nan 8.150 nan 0.000 0.560 48 G N 1.074 109.964 108.800 0.150 0.000 2.466 48 G HA2 0.134 4.094 3.960 0.000 0.000 0.204 48 G HA3 0.134 4.094 3.960 0.000 0.000 0.204 48 G C 0.459 175.356 174.900 -0.006 0.000 1.600 48 G CA 0.093 45.288 45.100 0.158 0.000 1.038 48 G HN 0.821 nan 8.290 nan 0.000 0.515 49 Q N 0.278 120.050 119.800 -0.046 0.000 2.421 49 Q HA 0.450 4.790 4.340 0.000 0.000 0.242 49 Q C 0.539 176.503 176.000 -0.061 0.000 1.024 49 Q CA 0.373 56.139 55.803 -0.061 0.000 0.891 49 Q CB 0.193 28.891 28.738 -0.066 0.000 1.222 49 Q HN 1.058 nan 8.270 nan 0.000 0.483 50 G N 2.323 111.082 108.800 -0.068 0.000 2.168 50 G HA2 -0.186 3.774 3.960 0.000 0.000 0.197 50 G HA3 -0.186 3.774 3.960 0.000 0.000 0.197 50 G C -0.372 174.466 174.900 -0.103 0.000 0.997 50 G CA -0.051 45.010 45.100 -0.066 0.000 0.658 50 G HN 0.522 nan 8.290 nan 0.000 0.513 51 V N 0.827 120.648 119.914 -0.154 0.000 2.459 51 V HA 0.822 4.942 4.120 0.000 0.000 0.295 51 V C 1.187 177.019 176.094 -0.436 0.000 1.029 51 V CA -0.058 62.079 62.300 -0.273 0.000 0.874 51 V CB 1.346 33.026 31.823 -0.238 0.000 0.985 51 V HN 0.616 nan 8.190 nan 0.000 0.438 52 G N 2.906 111.153 108.800 -0.922 0.000 2.509 52 G HA2 0.624 4.584 3.960 0.000 0.000 0.269 52 G HA3 0.624 4.584 3.960 0.000 0.000 0.269 52 G C -0.573 173.644 174.900 -1.137 0.000 1.416 52 G CA -0.590 43.776 45.100 -1.223 0.000 1.052 52 G HN 0.657 nan 8.290 nan 0.000 0.542 53 M N 0.498 119.726 119.600 -0.619 0.000 2.284 53 M HA 0.384 4.864 4.480 0.000 0.000 0.229 53 M C 0.277 176.745 176.300 0.280 0.000 0.984 53 M CA -0.449 54.780 55.300 -0.117 0.000 1.016 53 M CB 0.810 33.341 32.600 -0.114 0.000 2.379 53 M HN 0.831 nan 8.290 nan 0.000 0.459 54 G N 2.459 111.550 108.800 0.486 0.000 2.825 54 G HA2 -0.019 3.941 3.960 0.000 0.000 0.241 54 G HA3 -0.019 3.941 3.960 0.000 0.000 0.241 54 G C 0.371 175.369 174.900 0.163 0.000 1.239 54 G CA -0.246 45.037 45.100 0.304 0.000 0.859 54 G HN 0.941 nan 8.290 nan 0.000 0.598 55 R N -0.159 120.411 120.500 0.117 0.000 2.189 55 R HA -0.081 4.259 4.340 0.000 0.000 0.223 55 R C 0.745 177.145 176.300 0.167 0.000 1.092 55 R CA 1.442 57.601 56.100 0.099 0.000 0.989 55 R CB -0.027 30.315 30.300 0.071 0.000 0.876 55 R HN 0.682 nan 8.270 nan 0.000 0.457 56 D N -0.728 119.777 120.400 0.176 0.000 3.071 56 D HA -0.004 4.636 4.640 0.000 0.000 0.259 56 D C -0.571 175.906 176.300 0.296 0.000 1.331 56 D CA -0.502 53.624 54.000 0.211 0.000 0.861 56 D CB -0.400 40.464 40.800 0.106 0.000 1.059 56 D HN 0.198 nan 8.370 nan 0.000 0.486 57 H N -1.553 117.546 119.070 0.049 0.000 2.932 57 H HA -0.197 4.359 4.556 0.000 0.000 0.290 57 H C 0.190 175.546 175.328 0.046 0.000 1.108 57 H CA 1.179 57.251 56.048 0.041 0.000 1.172 57 H CB -2.360 27.421 29.762 0.031 0.000 1.325 57 H HN 0.291 nan 8.280 nan 0.000 0.354 58 T N 0.136 114.795 114.554 0.176 0.000 2.732 58 T HA 0.563 4.913 4.350 0.000 0.000 0.287 58 T C 1.051 175.820 174.700 0.114 0.000 0.993 58 T CA -0.345 61.838 62.100 0.138 0.000 0.966 58 T CB 1.200 70.159 68.868 0.150 0.000 1.047 58 T HN 0.147 nan 8.240 nan 0.000 0.527 59 L N 1.107 122.381 121.223 0.085 0.000 2.409 59 L HA 0.731 5.071 4.340 0.000 0.000 0.262 59 L C -1.212 175.690 176.870 0.053 0.000 0.992 59 L CA -1.051 53.755 54.840 -0.057 0.000 0.817 59 L CB 1.781 43.765 42.059 -0.124 0.000 1.350 59 L HN 0.744 nan 8.230 nan 0.000 0.411 60 F N 0.058 119.987 119.950 -0.035 0.000 2.715 60 F HA 0.903 5.430 4.527 0.000 0.000 0.318 60 F C -0.530 175.252 175.800 -0.030 0.000 1.141 60 F CA -1.262 56.719 58.000 -0.032 0.000 0.950 60 F CB 1.220 40.206 39.000 -0.022 0.000 1.374 60 F HN 0.389 nan 8.300 nan 0.000 0.477 61 A N 1.388 124.313 122.820 0.175 0.000 2.310 61 A HA 0.646 4.966 4.320 0.000 0.000 0.299 61 A C 0.195 177.889 177.584 0.182 0.000 1.147 61 A CA -0.525 51.561 52.037 0.082 0.000 0.818 61 A CB 0.623 19.661 19.000 0.063 0.000 1.096 61 A HN 0.822 nan 8.150 nan 0.000 0.495 62 L N 1.294 122.570 121.223 0.088 0.000 2.253 62 L HA 0.093 4.433 4.340 0.000 0.000 0.205 62 L C 1.526 178.438 176.870 0.070 0.000 1.078 62 L CA 1.724 56.631 54.840 0.111 0.000 0.805 62 L CB -1.599 40.493 42.059 0.054 0.000 0.963 62 L HN 0.876 nan 8.230 nan 0.000 0.459 63 S N -1.675 114.049 115.700 0.041 0.000 2.855 63 S HA 0.541 5.011 4.470 0.000 0.000 0.308 63 S C -0.504 174.113 174.600 0.028 0.000 1.077 63 S CA -0.803 57.415 58.200 0.029 0.000 0.896 63 S CB 1.434 64.644 63.200 0.016 0.000 1.339 63 S HN 0.036 nan 8.310 nan 0.000 0.602 64 D N -0.823 119.589 120.400 0.021 0.000 2.560 64 D HA 0.815 5.455 4.640 0.000 0.000 0.277 64 D C 0.687 176.997 176.300 0.017 0.000 1.194 64 D CA 0.513 54.525 54.000 0.021 0.000 1.092 64 D CB 0.100 40.911 40.800 0.019 0.000 1.169 64 D HN 1.029 nan 8.370 nan 0.000 0.607 65 G N -0.891 107.920 108.800 0.019 0.000 2.352 65 G HA2 -0.027 3.933 3.960 0.000 0.000 0.324 65 G HA3 -0.027 3.933 3.960 0.000 0.000 0.324 65 G C -1.283 173.632 174.900 0.025 0.000 1.249 65 G CA -0.846 44.265 45.100 0.018 0.000 1.053 65 G HN 0.450 nan 8.290 nan 0.000 0.492 66 K N 0.126 120.542 120.400 0.026 0.000 2.235 66 K HA 0.597 4.917 4.320 0.000 0.000 0.266 66 K C 0.477 177.103 176.600 0.044 0.000 0.980 66 K CA -0.615 55.695 56.287 0.039 0.000 0.849 66 K CB 1.661 34.185 32.500 0.041 0.000 1.098 66 K HN 0.505 nan 8.250 nan 0.000 0.445 67 V N 3.823 123.776 119.914 0.065 0.000 2.788 67 V HA 0.047 4.167 4.120 0.000 0.000 0.307 67 V C 0.029 176.193 176.094 0.117 0.000 1.069 67 V CA 0.075 62.422 62.300 0.079 0.000 1.173 67 V CB 1.115 33.025 31.823 0.145 0.000 0.925 67 V HN 0.451 nan 8.190 nan 0.000 0.492 68 V N 5.029 124.984 119.914 0.069 0.000 2.851 68 V HA 0.503 4.623 4.120 0.000 0.000 0.307 68 V C -0.948 175.176 176.094 0.049 0.000 1.129 68 V CA -0.627 61.745 62.300 0.120 0.000 0.932 68 V CB 1.952 33.810 31.823 0.059 0.000 1.024 68 V HN 0.618 nan 8.190 nan 0.000 0.426 69 F N 4.044 124.043 119.950 0.081 0.000 2.480 69 F HA 0.750 5.277 4.527 0.000 0.000 0.329 69 F C -0.002 175.880 175.800 0.138 0.000 1.091 69 F CA -0.742 57.333 58.000 0.124 0.000 0.972 69 F CB 1.871 40.949 39.000 0.130 0.000 1.150 69 F HN 0.218 nan 8.300 nan 0.000 0.467 70 I N 3.360 124.107 120.570 0.295 0.000 2.534 70 I HA 0.222 4.392 4.170 0.000 0.000 0.286 70 I C -1.040 175.224 176.117 0.245 0.000 1.094 70 I CA -0.569 60.875 61.300 0.240 0.000 1.055 70 I CB 1.697 39.812 38.000 0.192 0.000 1.225 70 I HN 0.473 nan 8.210 nan 0.000 0.435 71 N N 7.341 126.153 118.700 0.185 0.000 2.518 71 N HA 0.255 4.995 4.740 0.000 0.000 0.254 71 N C -1.061 174.501 175.510 0.088 0.000 0.979 71 N CA -0.493 52.621 53.050 0.107 0.000 0.930 71 N CB 1.429 39.969 38.487 0.090 0.000 1.152 71 N HN 0.480 nan 8.380 nan 0.000 0.505 72 K N 2.121 122.578 120.400 0.096 0.000 2.263 72 K HA 0.184 4.504 4.320 0.000 0.000 0.282 72 K C 0.586 177.208 176.600 0.038 0.000 1.089 72 K CA -0.293 56.041 56.287 0.080 0.000 0.907 72 K CB 0.482 33.053 32.500 0.119 0.000 1.148 72 K HN 0.807 nan 8.250 nan 0.000 0.470 73 G N 4.258 113.074 108.800 0.027 0.000 2.439 73 G HA2 -0.348 3.612 3.960 0.000 0.000 0.305 73 G HA3 -0.348 3.612 3.960 0.000 0.000 0.305 73 G C 0.188 175.083 174.900 -0.008 0.000 0.966 73 G CA 1.105 46.211 45.100 0.011 0.000 0.890 73 G HN 0.764 nan 8.290 nan 0.000 0.513 74 K N -2.919 117.466 120.400 -0.025 0.000 2.376 74 K HA -0.256 4.064 4.320 0.000 0.000 0.463 74 K C 2.048 178.595 176.600 -0.089 0.000 1.822 74 K CA 1.997 58.242 56.287 -0.069 0.000 0.723 74 K CB -1.714 30.755 32.500 -0.051 0.000 1.223 74 K HN 1.790 nan 8.250 nan 0.000 0.631 75 G N 0.332 109.076 108.800 -0.093 0.000 3.306 75 G HA2 -0.334 3.626 3.960 0.000 0.000 0.227 75 G HA3 -0.334 3.626 3.960 0.000 0.000 0.227 75 G C 0.362 175.180 174.900 -0.137 0.000 1.373 75 G CA 2.233 47.279 45.100 -0.090 0.000 1.260 75 G HN 1.621 nan 8.290 nan 0.000 0.633 76 A N 0.065 122.797 122.820 -0.146 0.000 2.359 76 A HA 0.812 5.132 4.320 0.000 0.000 0.303 76 A C -0.002 177.372 177.584 -0.350 0.000 1.066 76 A CA -0.468 51.423 52.037 -0.242 0.000 0.730 76 A CB 1.327 20.322 19.000 -0.008 0.000 1.211 76 A HN 0.380 nan 8.150 nan 0.000 0.439 77 R N 0.879 120.955 120.500 -0.708 0.000 2.854 77 R HA 0.774 5.114 4.340 0.000 0.000 0.271 77 R C -1.810 173.967 176.300 -0.872 0.000 0.996 77 R CA -0.428 55.304 56.100 -0.613 0.000 0.961 77 R CB 1.632 31.344 30.300 -0.981 0.000 1.182 77 R HN 0.615 nan 8.270 nan 0.000 0.479 78 F N 0.996 120.951 119.950 0.008 0.000 2.588 78 F HA 0.485 5.012 4.527 0.000 0.000 0.314 78 F C -0.034 175.697 175.800 -0.115 0.000 1.134 78 F CA -0.684 57.300 58.000 -0.026 0.000 0.961 78 F CB 1.725 40.697 39.000 -0.047 0.000 1.239 78 F HN 0.162 nan 8.300 nan 0.000 0.448 79 I N 2.393 122.913 120.570 -0.083 0.000 2.377 79 I HA 0.551 4.721 4.170 0.000 0.000 0.293 79 I C -0.252 175.753 176.117 -0.186 0.000 0.987 79 I CA -0.173 60.881 61.300 -0.410 0.000 1.185 79 I CB 1.787 39.410 38.000 -0.628 0.000 1.341 79 I HN 0.548 nan 8.210 nan 0.000 0.455 80 S N 6.029 121.631 115.700 -0.164 0.000 2.810 80 S HA 0.696 5.166 4.470 0.000 0.000 0.315 80 S C -0.464 174.094 174.600 -0.070 0.000 1.138 80 S CA -0.659 57.491 58.200 -0.084 0.000 0.889 80 S CB 2.285 65.461 63.200 -0.040 0.000 1.236 80 S HN 0.411 nan 8.310 nan 0.000 0.548 81 I N 1.521 122.066 120.570 -0.042 0.000 2.542 81 I HA 0.261 4.431 4.170 0.000 0.000 0.278 81 I C -0.595 175.517 176.117 -0.009 0.000 1.069 81 I CA 0.004 61.291 61.300 -0.022 0.000 1.100 81 I CB 1.493 39.478 38.000 -0.025 0.000 1.204 81 I HN 0.578 nan 8.210 nan 0.000 0.470 82 E N 5.295 125.498 120.200 0.004 0.000 2.122 82 E HA 0.370 4.720 4.350 0.000 0.000 0.288 82 E C 0.626 177.233 176.600 0.011 0.000 1.260 82 E CA -0.437 55.967 56.400 0.008 0.000 1.344 82 E CB 0.661 30.370 29.700 0.015 0.000 1.337 82 E HN 0.722 nan 8.360 nan 0.000 0.484 83 A N 1.208 124.033 122.820 0.008 0.000 2.655 83 A HA -0.016 4.304 4.320 0.000 0.000 0.226 83 A C 1.187 178.778 177.584 0.012 0.000 1.081 83 A CA 1.081 53.124 52.037 0.010 0.000 0.802 83 A CB 0.305 19.308 19.000 0.006 0.000 0.973 83 A HN 0.609 nan 8.150 nan 0.000 0.501 84 A N 0.163 122.990 122.820 0.013 0.000 1.922 84 A HA 0.362 4.682 4.320 0.000 0.000 0.216 84 A C 1.087 178.677 177.584 0.010 0.000 1.370 84 A CA 1.354 53.399 52.037 0.013 0.000 0.627 84 A CB -0.713 18.296 19.000 0.015 0.000 1.060 84 A HN 1.156 nan 8.150 nan 0.000 0.487 85 Q N 0.000 119.806 119.800 0.010 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 85 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481