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 2z7c_1_A DATA FIRST_RESID 5 DATA SEQUENCE HVVYIGKKPV MNYVLAVITQ FHEGAKEVSI KARGRAISRA VDVAEIVRNR DATA SEQUENCE FLKDDVDVKE IKIGTEELPT ADGRTTNTST IEIVLARKT 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.222 175.328 -0.176 0.000 0.993 5 H CA 0.000 55.978 56.048 -0.116 0.000 1.023 5 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 6 V N 1.024 120.873 119.914 -0.108 0.000 2.808 6 V HA 0.427 4.541 4.120 -0.011 0.000 0.308 6 V C -0.025 175.831 176.094 -0.396 0.000 1.099 6 V CA -0.878 61.242 62.300 -0.300 0.000 0.920 6 V CB 3.065 34.619 31.823 -0.448 0.000 1.014 6 V HN 0.048 nan 8.190 nan 0.000 0.425 7 V N 4.332 124.009 119.914 -0.394 0.000 2.357 7 V HA 0.462 4.576 4.120 -0.011 0.000 0.284 7 V C -1.009 174.853 176.094 -0.387 0.000 1.018 7 V CA -0.715 61.427 62.300 -0.264 0.000 0.841 7 V CB 0.985 32.754 31.823 -0.090 0.000 0.991 7 V HN 0.747 nan 8.190 nan 0.000 0.437 8 Y N 4.285 124.511 120.300 -0.123 0.000 2.327 8 Y HA 0.511 5.060 4.550 -0.002 0.000 0.336 8 Y C 0.286 175.908 175.900 -0.463 0.000 1.035 8 Y CA -0.839 57.140 58.100 -0.201 0.000 1.165 8 Y CB 1.152 39.545 38.460 -0.111 0.000 1.181 8 Y HN 0.443 nan 8.280 nan 0.000 0.494 9 I N 3.623 123.963 120.570 -0.383 0.000 2.494 9 I HA 0.172 4.335 4.170 -0.011 0.000 0.289 9 I C 0.885 176.807 176.117 -0.324 0.000 1.106 9 I CA 0.628 61.513 61.300 -0.691 0.000 1.369 9 I CB -0.136 37.642 38.000 -0.370 0.000 1.410 9 I HN 0.827 nan 8.210 nan 0.000 0.523 10 G N 5.166 113.823 108.800 -0.237 0.000 3.194 10 G HA2 0.282 4.236 3.960 -0.011 0.000 0.160 10 G HA3 0.282 4.236 3.960 -0.011 0.000 0.160 10 G C 0.783 175.781 174.900 0.164 0.000 1.267 10 G CA -0.300 44.838 45.100 0.063 0.000 0.962 10 G HN 0.339 nan 8.290 nan 0.000 0.612 11 K N 0.280 120.782 120.400 0.171 0.000 2.296 11 K HA 0.101 4.414 4.320 -0.011 0.000 0.200 11 K C 0.738 177.431 176.600 0.156 0.000 1.048 11 K CA 0.292 56.658 56.287 0.132 0.000 0.966 11 K CB -0.063 32.484 32.500 0.078 0.000 0.754 11 K HN 0.138 nan 8.250 nan 0.000 0.466 12 K N 1.586 122.107 120.400 0.202 0.000 2.469 12 K HA 0.053 4.367 4.320 -0.011 0.000 0.274 12 K C -2.386 174.242 176.600 0.047 0.000 0.983 12 K CA -1.733 54.567 56.287 0.022 0.000 0.974 12 K CB -0.691 31.647 32.500 -0.269 0.000 0.913 12 K HN -0.082 nan 8.250 nan 0.000 0.493 13 P HA -0.073 nan 4.420 nan 0.000 0.266 13 P C 1.046 178.354 177.300 0.014 0.000 1.193 13 P CA -0.030 63.065 63.100 -0.008 0.000 0.770 13 P CB 0.452 32.126 31.700 -0.043 0.000 0.836 14 V N 2.342 122.316 119.914 0.100 0.000 2.278 14 V HA -0.286 3.828 4.120 -0.011 0.000 0.251 14 V C 2.125 178.276 176.094 0.096 0.000 1.062 14 V CA 2.149 64.543 62.300 0.156 0.000 1.038 14 V CB -0.934 30.957 31.823 0.114 0.000 0.646 14 V HN 0.605 nan 8.190 nan 0.000 0.447 15 M N 0.076 119.693 119.600 0.028 0.000 2.549 15 M HA -0.073 4.401 4.480 -0.011 0.000 0.260 15 M C 1.684 177.930 176.300 -0.090 0.000 1.076 15 M CA 1.342 56.640 55.300 -0.004 0.000 1.090 15 M CB -1.133 31.472 32.600 0.008 0.000 1.418 15 M HN 0.458 nan 8.290 nan 0.000 0.486 16 N N -1.449 117.139 118.700 -0.187 0.000 2.300 16 N HA -0.144 4.590 4.740 -0.011 0.000 0.179 16 N C 1.208 176.469 175.510 -0.416 0.000 1.016 16 N CA 0.909 53.748 53.050 -0.352 0.000 0.876 16 N CB 0.057 38.227 38.487 -0.528 0.000 0.979 16 N HN 0.466 nan 8.380 nan 0.000 0.432 17 Y N 0.149 120.439 120.300 -0.016 0.000 2.397 17 Y HA -0.024 4.514 4.550 -0.020 0.000 0.292 17 Y C 2.383 178.260 175.900 -0.039 0.000 1.115 17 Y CA 0.381 58.468 58.100 -0.022 0.000 1.208 17 Y CB -0.044 38.411 38.460 -0.009 0.000 1.046 17 Y HN 0.002 nan 8.280 nan 0.000 0.552 18 V N -1.474 118.484 119.914 0.074 0.000 2.720 18 V HA -0.215 3.898 4.120 -0.011 0.000 0.256 18 V C 2.010 178.052 176.094 -0.087 0.000 1.082 18 V CA 1.346 63.650 62.300 0.007 0.000 1.101 18 V CB -0.673 31.144 31.823 -0.010 0.000 0.693 18 V HN 0.415 nan 8.190 nan 0.000 0.479 19 L N 1.263 122.421 121.223 -0.109 0.000 2.023 19 L HA 0.029 4.362 4.340 -0.011 0.000 0.205 19 L C 2.708 179.539 176.870 -0.064 0.000 1.073 19 L CA 2.669 57.430 54.840 -0.133 0.000 0.745 19 L CB -1.357 40.621 42.059 -0.135 0.000 0.900 19 L HN 0.398 nan 8.230 nan 0.000 0.435 20 A N -0.437 122.366 122.820 -0.028 0.000 1.940 20 A HA -0.151 4.163 4.320 -0.011 0.000 0.219 20 A C 2.326 179.912 177.584 0.004 0.000 1.176 20 A CA 1.937 53.981 52.037 0.011 0.000 0.631 20 A CB -0.871 18.174 19.000 0.075 0.000 0.814 20 A HN 0.349 nan 8.150 nan 0.000 0.446 21 V N 1.436 121.351 119.914 0.001 0.000 2.237 21 V HA -0.307 3.807 4.120 -0.011 0.000 0.245 21 V C 2.570 178.663 176.094 -0.001 0.000 1.046 21 V CA 2.117 64.391 62.300 -0.044 0.000 1.007 21 V CB -0.948 30.868 31.823 -0.011 0.000 0.638 21 V HN 0.755 nan 8.190 nan 0.000 0.445 22 I N -1.326 119.282 120.570 0.063 0.000 2.264 22 I HA -0.229 3.934 4.170 -0.011 0.000 0.248 22 I C 2.341 178.553 176.117 0.158 0.000 1.111 22 I CA 2.145 63.535 61.300 0.150 0.000 1.382 22 I CB -1.469 36.530 38.000 -0.002 0.000 1.060 22 I HN 0.267 nan 8.210 nan 0.000 0.418 23 T N 1.029 115.631 114.554 0.080 0.000 2.684 23 T HA -0.211 4.133 4.350 -0.011 0.000 0.267 23 T C 1.961 176.742 174.700 0.135 0.000 1.036 23 T CA 1.969 64.136 62.100 0.111 0.000 1.148 23 T CB -0.284 68.617 68.868 0.055 0.000 0.863 23 T HN 0.523 nan 8.240 nan 0.000 0.436 24 Q N -0.597 119.244 119.800 0.070 0.000 2.167 24 Q HA 0.047 4.380 4.340 -0.011 0.000 0.202 24 Q C 2.026 178.086 176.000 0.099 0.000 0.970 24 Q CA 0.985 56.819 55.803 0.052 0.000 0.855 24 Q CB -0.197 28.527 28.738 -0.024 0.000 0.911 24 Q HN 0.563 nan 8.270 nan 0.000 0.438 25 F N -0.222 119.751 119.950 0.039 0.000 2.206 25 F HA -0.213 4.360 4.527 0.076 0.000 0.298 25 F C 2.520 178.358 175.800 0.064 0.000 1.090 25 F CA 0.845 58.858 58.000 0.022 0.000 1.323 25 F CB -0.016 38.997 39.000 0.021 0.000 1.028 25 F HN 0.299 nan 8.300 nan 0.000 0.492 26 H N 0.840 120.029 119.070 0.199 0.000 2.293 26 H HA -0.159 4.382 4.556 -0.025 0.000 0.300 26 H C 1.082 176.464 175.328 0.090 0.000 1.082 26 H CA 1.638 57.748 56.048 0.104 0.000 1.308 26 H CB -0.182 29.620 29.762 0.066 0.000 1.375 26 H HN 0.275 nan 8.280 nan 0.000 0.495 27 E N 0.179 120.344 120.200 -0.059 0.000 2.428 27 E HA 0.017 4.360 4.350 -0.011 0.000 0.199 27 E C 1.046 177.636 176.600 -0.018 0.000 1.172 27 E CA 0.210 56.539 56.400 -0.119 0.000 0.941 27 E CB 0.069 29.758 29.700 -0.019 0.000 1.001 27 E HN 0.766 nan 8.360 nan 0.000 0.501 28 G N 1.354 110.164 108.800 0.017 0.000 3.642 28 G HA2 -0.338 3.616 3.960 -0.011 0.000 0.205 28 G HA3 -0.338 3.616 3.960 -0.011 0.000 0.205 28 G C 0.491 175.441 174.900 0.083 0.000 1.526 28 G CA -0.282 44.847 45.100 0.048 0.000 1.097 28 G HN 0.705 nan 8.290 nan 0.000 0.596 29 A N 0.954 123.806 122.820 0.053 0.000 2.359 29 A HA 0.140 4.453 4.320 -0.011 0.000 0.302 29 A C 1.220 178.795 177.584 -0.014 0.000 0.866 29 A CA 2.102 53.998 52.037 -0.234 0.000 1.251 29 A CB -0.178 18.604 19.000 -0.364 0.000 0.694 29 A HN 0.856 nan 8.150 nan 0.000 0.325 30 K N 1.154 121.490 120.400 -0.107 0.000 2.379 30 K HA 0.084 4.398 4.320 -0.011 0.000 0.194 30 K C -0.020 176.665 176.600 0.141 0.000 1.031 30 K CA 0.923 57.248 56.287 0.063 0.000 1.037 30 K CB 0.392 32.897 32.500 0.009 0.000 0.824 30 K HN 0.847 nan 8.250 nan 0.000 0.516 31 E N 0.814 120.980 120.200 -0.057 0.000 2.307 31 E HA 0.215 4.558 4.350 -0.011 0.000 0.280 31 E C -1.626 174.779 176.600 -0.325 0.000 0.900 31 E CA -0.433 55.923 56.400 -0.073 0.000 0.790 31 E CB 2.616 32.288 29.700 -0.047 0.000 1.261 31 E HN -0.194 nan 8.360 nan 0.000 0.405 32 V N 1.803 121.430 119.914 -0.477 0.000 2.459 32 V HA 0.413 4.526 4.120 -0.011 0.000 0.295 32 V C -0.109 175.818 176.094 -0.279 0.000 1.029 32 V CA -0.667 61.334 62.300 -0.498 0.000 0.874 32 V CB 1.909 33.215 31.823 -0.863 0.000 0.985 32 V HN 0.560 nan 8.190 nan 0.000 0.438 33 S N 4.632 120.207 115.700 -0.209 0.000 2.442 33 S HA 0.635 5.098 4.470 -0.011 0.000 0.297 33 S C -0.329 174.144 174.600 -0.213 0.000 1.131 33 S CA -0.435 57.662 58.200 -0.172 0.000 1.092 33 S CB 0.371 63.483 63.200 -0.147 0.000 0.998 33 S HN 0.537 nan 8.310 nan 0.000 0.478 34 I N 5.046 125.521 120.570 -0.158 0.000 2.306 34 I HA 0.334 4.498 4.170 -0.011 0.000 0.288 34 I C 0.112 176.143 176.117 -0.145 0.000 1.036 34 I CA -0.380 60.825 61.300 -0.159 0.000 1.221 34 I CB 0.770 38.716 38.000 -0.091 0.000 1.385 34 I HN 0.311 nan 8.210 nan 0.000 0.472 35 K N 5.303 125.585 120.400 -0.197 0.000 2.164 35 K HA 0.900 5.213 4.320 -0.011 0.000 0.258 35 K C -0.698 175.881 176.600 -0.035 0.000 0.951 35 K CA -0.617 55.614 56.287 -0.094 0.000 0.844 35 K CB 2.675 35.139 32.500 -0.061 0.000 1.099 35 K HN 0.701 nan 8.250 nan 0.000 0.435 36 A N 2.165 124.982 122.820 -0.004 0.000 2.601 36 A HA 0.695 5.008 4.320 -0.011 0.000 0.291 36 A C -1.538 176.048 177.584 0.003 0.000 1.075 36 A CA -1.009 51.022 52.037 -0.010 0.000 0.671 36 A CB 1.490 20.463 19.000 -0.045 0.000 1.277 36 A HN 0.883 nan 8.150 nan 0.000 0.417 37 R N -0.139 120.360 120.500 -0.002 0.000 2.781 37 R HA 0.808 5.141 4.340 -0.011 0.000 0.269 37 R C 0.576 176.874 176.300 -0.004 0.000 1.025 37 R CA -0.209 55.891 56.100 -0.000 0.000 0.914 37 R CB 0.673 30.974 30.300 0.001 0.000 1.236 37 R HN 2.590 nan 8.270 nan 0.000 0.465 38 G N 1.305 110.104 108.800 -0.002 0.000 2.582 38 G HA2 -0.383 3.571 3.960 -0.011 0.000 0.288 38 G HA3 -0.383 3.571 3.960 -0.011 0.000 0.288 38 G C 0.346 175.246 174.900 0.001 0.000 1.247 38 G CA 0.472 45.571 45.100 -0.001 0.000 0.972 38 G HN 0.696 nan 8.290 nan 0.000 0.557 39 R N 0.842 121.343 120.500 0.002 0.000 2.276 39 R HA 0.298 4.632 4.340 -0.011 0.000 0.203 39 R C 2.744 179.048 176.300 0.005 0.000 1.017 39 R CA 1.045 57.148 56.100 0.005 0.000 1.010 39 R CB -0.258 30.047 30.300 0.008 0.000 0.900 39 R HN 0.638 nan 8.270 nan 0.000 0.469 40 A N 0.750 123.570 122.820 -0.000 0.000 2.235 40 A HA 0.011 4.325 4.320 -0.011 0.000 0.208 40 A C 1.761 179.337 177.584 -0.014 0.000 1.172 40 A CA 0.511 52.544 52.037 -0.007 0.000 0.786 40 A CB -0.387 18.601 19.000 -0.020 0.000 0.804 40 A HN 0.188 nan 8.150 nan 0.000 0.479 41 I N -0.574 119.992 120.570 -0.007 0.000 2.617 41 I HA -0.152 4.011 4.170 -0.011 0.000 0.256 41 I C 2.326 178.443 176.117 -0.000 0.000 1.167 41 I CA 1.023 62.319 61.300 -0.007 0.000 1.469 41 I CB -0.144 37.855 38.000 -0.002 0.000 1.098 41 I HN 0.222 nan 8.210 nan 0.000 0.436 42 S N 0.983 116.686 115.700 0.006 0.000 2.368 42 S HA -0.106 4.358 4.470 -0.011 0.000 0.224 42 S C 2.012 176.623 174.600 0.019 0.000 1.029 42 S CA 1.080 59.288 58.200 0.013 0.000 0.988 42 S CB -0.259 62.950 63.200 0.016 0.000 0.838 42 S HN 0.424 nan 8.310 nan 0.000 0.462 43 R N 1.373 121.885 120.500 0.020 0.000 2.189 43 R HA 0.128 4.461 4.340 -0.011 0.000 0.223 43 R C 2.440 178.753 176.300 0.022 0.000 1.092 43 R CA 0.946 57.066 56.100 0.034 0.000 0.989 43 R CB -0.403 29.923 30.300 0.043 0.000 0.876 43 R HN 0.404 nan 8.270 nan 0.000 0.457 44 A N 0.860 123.676 122.820 -0.005 0.000 1.872 44 A HA -0.074 4.239 4.320 -0.011 0.000 0.214 44 A C 2.278 179.865 177.584 0.005 0.000 1.187 44 A CA 1.141 53.165 52.037 -0.020 0.000 0.614 44 A CB -0.373 18.606 19.000 -0.034 0.000 0.826 44 A HN 0.101 nan 8.150 nan 0.000 0.442 45 V N 0.625 120.546 119.914 0.012 0.000 2.626 45 V HA -0.198 3.915 4.120 -0.011 0.000 0.252 45 V C 2.022 178.137 176.094 0.035 0.000 1.067 45 V CA 2.012 64.324 62.300 0.021 0.000 1.081 45 V CB -0.891 30.942 31.823 0.018 0.000 0.686 45 V HN 0.433 nan 8.190 nan 0.000 0.468 46 D N 0.493 120.918 120.400 0.041 0.000 2.087 46 D HA -0.138 4.496 4.640 -0.011 0.000 0.192 46 D C 2.223 178.567 176.300 0.074 0.000 0.993 46 D CA 1.483 55.517 54.000 0.056 0.000 0.828 46 D CB -0.441 40.397 40.800 0.062 0.000 0.968 46 D HN 0.267 nan 8.370 nan 0.000 0.448 47 V N 1.467 121.427 119.914 0.077 0.000 2.219 47 V HA -0.302 3.811 4.120 -0.011 0.000 0.248 47 V C 2.535 178.683 176.094 0.090 0.000 1.053 47 V CA 2.246 64.602 62.300 0.094 0.000 1.009 47 V CB -1.052 30.825 31.823 0.091 0.000 0.636 47 V HN 0.238 nan 8.190 nan 0.000 0.445 48 A N -0.910 121.949 122.820 0.065 0.000 1.986 48 A HA -0.258 4.056 4.320 -0.011 0.000 0.220 48 A C 2.202 179.836 177.584 0.083 0.000 1.171 48 A CA 1.964 54.044 52.037 0.071 0.000 0.640 48 A CB -0.461 18.567 19.000 0.046 0.000 0.811 48 A HN 0.576 nan 8.150 nan 0.000 0.451 49 E N -0.082 120.162 120.200 0.073 0.000 2.047 49 E HA -0.111 4.232 4.350 -0.011 0.000 0.191 49 E C 2.025 178.680 176.600 0.091 0.000 0.987 49 E CA 1.111 57.552 56.400 0.068 0.000 0.799 49 E CB -0.391 29.340 29.700 0.052 0.000 0.752 49 E HN 0.737 nan 8.360 nan 0.000 0.449 50 I N 0.728 121.370 120.570 0.121 0.000 2.361 50 I HA -0.235 3.929 4.170 -0.011 0.000 0.251 50 I C 2.362 178.651 176.117 0.287 0.000 1.133 50 I CA 0.584 61.994 61.300 0.182 0.000 1.413 50 I CB -0.286 37.852 38.000 0.230 0.000 1.073 50 I HN -0.062 nan 8.210 nan 0.000 0.424 51 V N 0.850 120.911 119.914 0.246 0.000 2.221 51 V HA -0.263 3.850 4.120 -0.011 0.000 0.242 51 V C 2.634 178.857 176.094 0.214 0.000 1.041 51 V CA 1.946 64.409 62.300 0.272 0.000 0.995 51 V CB -0.737 31.209 31.823 0.205 0.000 0.635 51 V HN 0.394 nan 8.190 nan 0.000 0.448 52 R N -0.035 120.551 120.500 0.143 0.000 2.127 52 R HA -0.174 4.159 4.340 -0.011 0.000 0.238 52 R C 1.993 178.327 176.300 0.056 0.000 1.134 52 R CA 2.169 58.321 56.100 0.087 0.000 0.975 52 R CB -0.245 30.095 30.300 0.068 0.000 0.865 52 R HN 0.694 nan 8.270 nan 0.000 0.447 53 N N -0.729 118.004 118.700 0.056 0.000 2.244 53 N HA -0.059 4.674 4.740 -0.011 0.000 0.189 53 N C 1.874 177.353 175.510 -0.052 0.000 1.047 53 N CA 0.487 53.541 53.050 0.007 0.000 0.870 53 N CB -0.007 38.484 38.487 0.006 0.000 1.041 53 N HN 0.017 nan 8.380 nan 0.000 0.448 54 R N -0.391 120.052 120.500 -0.096 0.000 2.115 54 R HA 0.062 4.395 4.340 -0.011 0.000 0.226 54 R C 0.851 176.772 176.300 -0.632 0.000 1.100 54 R CA 1.335 57.198 56.100 -0.395 0.000 0.980 54 R CB 0.147 30.116 30.300 -0.551 0.000 0.875 54 R HN 0.248 nan 8.270 nan 0.000 0.445 55 F N -2.247 117.708 119.950 0.009 0.000 2.619 55 F HA 0.254 4.732 4.527 -0.081 0.000 0.281 55 F C 0.779 176.572 175.800 -0.011 0.000 1.065 55 F CA -0.074 57.928 58.000 0.003 0.000 1.304 55 F CB 0.567 39.577 39.000 0.016 0.000 1.059 55 F HN -0.203 nan 8.300 nan 0.000 0.648 56 L N 0.881 122.201 121.223 0.161 0.000 3.255 56 L HA 0.263 4.597 4.340 -0.011 0.000 0.293 56 L C 0.993 177.860 176.870 -0.006 0.000 1.302 56 L CA -0.297 54.569 54.840 0.044 0.000 0.977 56 L CB 0.168 42.222 42.059 -0.009 0.000 1.390 56 L HN -0.086 nan 8.230 nan 0.000 0.588 57 K N -0.325 120.074 120.400 -0.001 0.000 1.987 57 K HA -0.182 4.131 4.320 -0.011 0.000 0.216 57 K C 1.312 177.894 176.600 -0.029 0.000 1.051 57 K CA 1.754 58.032 56.287 -0.015 0.000 0.942 57 K CB -0.678 31.809 32.500 -0.021 0.000 0.722 57 K HN 0.105 nan 8.250 nan 0.000 0.444 58 D N 1.378 121.759 120.400 -0.031 0.000 2.192 58 D HA -0.189 4.444 4.640 -0.011 0.000 0.189 58 D C 0.151 176.421 176.300 -0.050 0.000 1.007 58 D CA 2.069 56.048 54.000 -0.036 0.000 0.859 58 D CB -0.414 40.367 40.800 -0.032 0.000 0.936 58 D HN 0.679 nan 8.370 nan 0.000 0.447 59 D N -0.863 119.491 120.400 -0.076 0.000 2.957 59 D HA 0.346 4.980 4.640 -0.011 0.000 0.352 59 D C -0.850 175.342 176.300 -0.180 0.000 1.352 59 D CA -0.487 53.447 54.000 -0.110 0.000 0.831 59 D CB 0.621 41.353 40.800 -0.112 0.000 1.147 59 D HN -0.132 nan 8.370 nan 0.000 0.467 60 V N 0.722 120.553 119.914 -0.137 0.000 2.671 60 V HA 0.258 4.371 4.120 -0.011 0.000 0.292 60 V C -1.249 174.821 176.094 -0.040 0.000 1.115 60 V CA -0.744 61.462 62.300 -0.156 0.000 0.918 60 V CB 1.942 33.631 31.823 -0.224 0.000 1.036 60 V HN 0.193 nan 8.190 nan 0.000 0.445 61 D N 2.213 122.607 120.400 -0.010 0.000 2.326 61 D HA 0.538 5.172 4.640 -0.011 0.000 0.248 61 D C -0.324 176.006 176.300 0.050 0.000 1.001 61 D CA -0.342 53.668 54.000 0.018 0.000 0.961 61 D CB 2.774 43.578 40.800 0.007 0.000 1.183 61 D HN 0.241 nan 8.370 nan 0.000 0.502 62 V N 2.529 122.468 119.914 0.042 0.000 2.372 62 V HA 0.043 4.157 4.120 -0.011 0.000 0.261 62 V C 1.719 177.833 176.094 0.034 0.000 1.055 62 V CA 0.018 62.345 62.300 0.045 0.000 0.930 62 V CB 1.075 32.918 31.823 0.034 0.000 1.031 62 V HN 0.467 nan 8.190 nan 0.000 0.479 63 K N 4.300 124.723 120.400 0.038 0.000 2.211 63 K HA -0.027 4.287 4.320 -0.011 0.000 0.203 63 K C 0.567 177.177 176.600 0.017 0.000 1.050 63 K CA 1.265 57.568 56.287 0.027 0.000 0.945 63 K CB 0.388 32.906 32.500 0.030 0.000 0.732 63 K HN 0.936 nan 8.250 nan 0.000 0.451 64 E N -1.040 119.169 120.200 0.015 0.000 2.374 64 E HA 0.136 4.479 4.350 -0.011 0.000 0.281 64 E C -1.456 175.148 176.600 0.007 0.000 1.170 64 E CA -0.692 55.714 56.400 0.010 0.000 0.919 64 E CB 0.321 30.026 29.700 0.007 0.000 1.218 64 E HN -0.005 nan 8.360 nan 0.000 0.425 65 I N 1.595 122.169 120.570 0.005 0.000 2.499 65 I HA 0.410 4.573 4.170 -0.011 0.000 0.288 65 I C -0.960 175.159 176.117 0.002 0.000 1.048 65 I CA -0.797 60.505 61.300 0.003 0.000 1.062 65 I CB 1.891 39.894 38.000 0.005 0.000 1.238 65 I HN 0.518 nan 8.210 nan 0.000 0.426 66 K N 7.217 127.617 120.400 0.000 0.000 2.378 66 K HA 0.784 5.098 4.320 -0.011 0.000 0.252 66 K C -0.901 175.700 176.600 0.001 0.000 0.931 66 K CA -0.784 55.503 56.287 0.001 0.000 0.794 66 K CB 2.640 35.141 32.500 0.002 0.000 1.181 66 K HN 0.609 nan 8.250 nan 0.000 0.425 67 I N -1.744 118.827 120.570 0.003 0.000 3.100 67 I HA 0.896 5.060 4.170 -0.011 0.000 0.312 67 I C -0.119 176.000 176.117 0.004 0.000 1.063 67 I CA -0.963 60.339 61.300 0.003 0.000 1.031 67 I CB 2.120 40.122 38.000 0.003 0.000 1.243 67 I HN 0.819 nan 8.210 nan 0.000 0.483 68 G N 0.599 109.402 108.800 0.005 0.000 2.441 68 G HA2 0.503 4.456 3.960 -0.011 0.000 0.294 68 G HA3 0.503 4.456 3.960 -0.011 0.000 0.294 68 G C -1.649 173.254 174.900 0.004 0.000 1.393 68 G CA -0.588 44.515 45.100 0.005 0.000 0.796 68 G HN 0.653 nan 8.290 nan 0.000 0.494 69 T N 0.834 115.390 114.554 0.004 0.000 2.815 69 T HA 0.530 4.874 4.350 -0.011 0.000 0.289 69 T C 0.043 174.744 174.700 0.002 0.000 1.000 69 T CA -0.373 61.729 62.100 0.002 0.000 0.958 69 T CB 1.754 70.623 68.868 0.001 0.000 0.944 69 T HN 0.659 nan 8.240 nan 0.000 0.442 70 E N 2.378 122.579 120.200 0.001 0.000 2.359 70 E HA 0.291 4.634 4.350 -0.011 0.000 0.255 70 E C -0.515 176.083 176.600 -0.003 0.000 1.191 70 E CA -0.637 55.763 56.400 -0.001 0.000 0.952 70 E CB 0.805 30.504 29.700 -0.002 0.000 1.152 70 E HN 0.450 nan 8.360 nan 0.000 0.496 71 E N 0.950 121.147 120.200 -0.006 0.000 2.210 71 E HA 0.319 4.662 4.350 -0.011 0.000 0.266 71 E C -1.201 175.394 176.600 -0.009 0.000 0.883 71 E CA -0.787 55.609 56.400 -0.006 0.000 0.761 71 E CB 1.773 31.469 29.700 -0.006 0.000 1.156 71 E HN 0.257 nan 8.360 nan 0.000 0.412 72 L N 4.477 125.696 121.223 -0.008 0.000 2.333 72 L HA 0.366 4.700 4.340 -0.011 0.000 0.280 72 L C -2.328 174.537 176.870 -0.008 0.000 1.004 72 L CA -1.946 52.889 54.840 -0.009 0.000 0.820 72 L CB 1.608 43.662 42.059 -0.008 0.000 1.247 72 L HN 0.233 nan 8.230 nan 0.000 0.416 73 P HA 0.223 nan 4.420 nan 0.000 0.281 73 P C -0.864 176.432 177.300 -0.007 0.000 1.252 73 P CA -0.266 62.829 63.100 -0.008 0.000 0.778 73 P CB 1.035 32.730 31.700 -0.009 0.000 0.895 74 T N 1.435 115.986 114.554 -0.005 0.000 2.948 74 T HA 0.400 4.744 4.350 -0.011 0.000 0.285 74 T C 1.656 176.353 174.700 -0.004 0.000 1.019 74 T CA -0.309 61.788 62.100 -0.005 0.000 1.013 74 T CB 1.137 70.003 68.868 -0.004 0.000 1.117 74 T HN 0.327 nan 8.240 nan 0.000 0.533 75 A N 1.023 123.841 122.820 -0.004 0.000 2.194 75 A HA -0.106 4.207 4.320 -0.011 0.000 0.220 75 A C 1.527 179.109 177.584 -0.003 0.000 1.162 75 A CA 1.568 53.602 52.037 -0.004 0.000 0.674 75 A CB -0.673 18.325 19.000 -0.003 0.000 0.789 75 A HN 0.860 nan 8.150 nan 0.000 0.470 76 D N -2.397 118.001 120.400 -0.003 0.000 2.388 76 D HA 0.279 4.913 4.640 -0.011 0.000 0.221 76 D C 1.136 177.434 176.300 -0.003 0.000 1.133 76 D CA 0.569 54.567 54.000 -0.003 0.000 0.831 76 D CB -0.679 40.119 40.800 -0.002 0.000 0.962 76 D HN 0.590 nan 8.370 nan 0.000 0.502 77 G N 0.661 109.459 108.800 -0.004 0.000 2.196 77 G HA2 -0.384 3.569 3.960 -0.011 0.000 0.268 77 G HA3 -0.384 3.569 3.960 -0.011 0.000 0.268 77 G C 0.643 175.541 174.900 -0.004 0.000 0.975 77 G CA 0.651 45.749 45.100 -0.004 0.000 0.648 77 G HN 0.544 nan 8.290 nan 0.000 0.538 78 R N 0.820 121.318 120.500 -0.004 0.000 2.531 78 R HA 0.754 5.088 4.340 -0.011 0.000 0.260 78 R C 0.713 177.010 176.300 -0.004 0.000 1.144 78 R CA 0.274 56.372 56.100 -0.003 0.000 1.171 78 R CB 0.489 30.788 30.300 -0.003 0.000 1.199 78 R HN 0.518 nan 8.270 nan 0.000 0.594 79 T N -2.282 112.269 114.554 -0.004 0.000 2.893 79 T HA 0.549 4.893 4.350 -0.011 0.000 0.293 79 T C -0.383 174.315 174.700 -0.003 0.000 1.027 79 T CA -0.813 61.285 62.100 -0.004 0.000 0.988 79 T CB 1.668 70.533 68.868 -0.005 0.000 1.043 79 T HN 0.401 nan 8.240 nan 0.000 0.461 80 T N 2.510 117.062 114.554 -0.004 0.000 2.849 80 T HA 0.478 4.822 4.350 -0.011 0.000 0.276 80 T C -0.070 174.628 174.700 -0.003 0.000 0.971 80 T CA -0.855 61.243 62.100 -0.003 0.000 0.949 80 T CB 0.376 69.242 68.868 -0.003 0.000 1.093 80 T HN 0.726 nan 8.240 nan 0.000 0.545 81 N N 0.606 119.304 118.700 -0.002 0.000 2.269 81 N HA 0.564 5.297 4.740 -0.011 0.000 0.304 81 N C -1.106 174.403 175.510 -0.002 0.000 1.072 81 N CA -0.696 52.353 53.050 -0.002 0.000 0.802 81 N CB 1.858 40.344 38.487 -0.001 0.000 1.348 81 N HN 0.681 nan 8.380 nan 0.000 0.484 82 T N -1.397 113.156 114.554 -0.002 0.000 2.881 82 T HA 0.372 4.715 4.350 -0.011 0.000 0.291 82 T C -0.042 174.658 174.700 -0.000 0.000 0.990 82 T CA -0.712 61.387 62.100 -0.001 0.000 0.976 82 T CB 1.208 70.074 68.868 -0.003 0.000 0.970 82 T HN 0.186 nan 8.240 nan 0.000 0.438 83 S N 2.579 118.280 115.700 0.001 0.000 2.572 83 S HA 0.563 5.027 4.470 -0.011 0.000 0.267 83 S C 0.774 175.375 174.600 0.002 0.000 1.361 83 S CA -0.176 58.025 58.200 0.002 0.000 1.009 83 S CB 0.290 63.492 63.200 0.002 0.000 0.888 83 S HN 1.167 nan 8.310 nan 0.000 0.553 84 T N -0.679 113.877 114.554 0.004 0.000 2.843 84 T HA 0.745 5.088 4.350 -0.011 0.000 0.302 84 T C -0.835 173.868 174.700 0.004 0.000 1.232 84 T CA -0.730 61.373 62.100 0.006 0.000 1.009 84 T CB 1.119 69.994 68.868 0.011 0.000 1.254 84 T HN 0.550 nan 8.240 nan 0.000 0.504 85 I N -0.135 120.436 120.570 0.002 0.000 2.802 85 I HA 0.603 4.766 4.170 -0.011 0.000 0.298 85 I C -1.496 174.616 176.117 -0.008 0.000 1.176 85 I CA -0.695 60.603 61.300 -0.002 0.000 1.025 85 I CB 2.196 40.193 38.000 -0.005 0.000 1.243 85 I HN 0.873 nan 8.210 nan 0.000 0.424 86 E N 7.369 127.563 120.200 -0.011 0.000 2.244 86 E HA 0.483 4.826 4.350 -0.011 0.000 0.260 86 E C -1.572 175.014 176.600 -0.023 0.000 0.884 86 E CA -0.577 55.810 56.400 -0.023 0.000 0.777 86 E CB 1.872 31.563 29.700 -0.016 0.000 1.197 86 E HN 0.463 nan 8.360 nan 0.000 0.416 87 I N 4.154 124.704 120.570 -0.034 0.000 2.382 87 I HA 0.258 4.421 4.170 -0.011 0.000 0.285 87 I C -0.426 175.673 176.117 -0.030 0.000 1.007 87 I CA -0.900 60.388 61.300 -0.021 0.000 1.142 87 I CB 1.704 39.697 38.000 -0.012 0.000 1.289 87 I HN 0.162 nan 8.210 nan 0.000 0.453 88 V N 7.654 127.558 119.914 -0.016 0.000 2.334 88 V HA 0.320 4.434 4.120 -0.011 0.000 0.267 88 V C 0.237 176.345 176.094 0.024 0.000 1.040 88 V CA -0.356 61.934 62.300 -0.017 0.000 0.866 88 V CB 1.101 32.916 31.823 -0.013 0.000 1.019 88 V HN 0.493 nan 8.190 nan 0.000 0.468 89 L N 4.974 126.225 121.223 0.046 0.000 2.292 89 L HA 0.801 5.135 4.340 -0.011 0.000 0.284 89 L C 0.418 177.462 176.870 0.290 0.000 1.065 89 L CA -0.049 54.892 54.840 0.169 0.000 0.806 89 L CB 1.361 43.581 42.059 0.267 0.000 1.175 89 L HN 0.694 nan 8.230 nan 0.000 0.431 90 A N 3.939 126.900 122.820 0.234 0.000 2.384 90 A HA 0.690 5.004 4.320 -0.011 0.000 0.312 90 A C -0.557 177.077 177.584 0.083 0.000 1.113 90 A CA -0.863 51.298 52.037 0.207 0.000 0.779 90 A CB 1.190 20.244 19.000 0.090 0.000 1.307 90 A HN 0.696 nan 8.150 nan 0.000 0.436 91 R N 1.378 121.885 120.500 0.012 0.000 2.421 91 R HA 0.086 4.420 4.340 -0.011 0.000 0.305 91 R C -0.084 176.174 176.300 -0.071 0.000 1.039 91 R CA -0.251 55.769 56.100 -0.133 0.000 1.003 91 R CB 0.374 30.603 30.300 -0.118 0.000 0.959 91 R HN 0.703 nan 8.270 nan 0.000 0.427 92 K N 2.394 122.743 120.400 -0.085 0.000 2.441 92 K HA -0.123 4.190 4.320 -0.011 0.000 0.273 92 K C 0.009 176.588 176.600 -0.035 0.000 1.090 92 K CA 0.771 57.029 56.287 -0.049 0.000 1.158 92 K CB 0.365 32.834 32.500 -0.052 0.000 0.847 92 K HN 0.507 nan 8.250 nan 0.000 0.483 93 T N 0.000 114.542 114.554 -0.020 0.000 3.816 93 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 93 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 93 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 93 T HN 0.000 nan 8.240 nan 0.000 0.658