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 2ctx_1_A DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTRKR P 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 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.056 176.117 -0.102 0.000 0.000 1 I CA 0.000 61.263 61.300 -0.061 0.000 0.000 1 I CB 0.000 37.973 38.000 -0.045 0.000 0.000 2 R N 4.316 124.734 120.500 -0.136 0.000 2.480 2 R HA 0.716 5.056 4.340 -0.001 0.000 0.306 2 R C -1.525 174.598 176.300 -0.294 0.000 0.958 2 R CA -0.578 55.398 56.100 -0.206 0.000 0.861 2 R CB 1.808 31.978 30.300 -0.216 0.000 1.171 2 R HN 0.469 nan 8.270 nan 0.000 0.445 3 c N 2.112 120.516 118.600 -0.328 0.000 2.848 3 c HA 0.578 5.148 4.570 -0.001 0.000 0.317 3 c C -0.564 173.257 174.090 -0.448 0.000 1.260 3 c CA -0.937 55.175 56.329 -0.361 0.000 1.656 3 c CB 1.107 43.481 42.510 -0.226 0.000 2.174 3 c HN 0.653 nan 8.230 nan 0.000 0.479 4 F N 1.917 121.781 119.950 -0.144 0.000 2.412 4 F HA 0.615 5.142 4.527 -0.000 0.000 0.348 4 F C 0.545 176.235 175.800 -0.183 0.000 1.102 4 F CA -0.271 57.631 58.000 -0.164 0.000 1.196 4 F CB 0.385 39.267 39.000 -0.197 0.000 1.144 4 F HN 0.175 nan 8.300 nan 0.000 0.541 5 I N 1.712 122.299 120.570 0.027 0.000 2.569 5 I HA 0.232 4.401 4.170 -0.001 0.000 0.296 5 I C -0.037 176.063 176.117 -0.028 0.000 1.028 5 I CA -0.709 60.563 61.300 -0.046 0.000 1.082 5 I CB 2.232 40.201 38.000 -0.052 0.000 1.264 5 I HN 0.401 nan 8.210 nan 0.000 0.429 6 T N 6.167 120.707 114.554 -0.022 0.000 2.869 6 T HA 0.255 4.605 4.350 -0.001 0.000 0.295 6 T C -1.028 173.691 174.700 0.032 0.000 0.987 6 T CA -0.907 61.199 62.100 0.009 0.000 1.109 6 T CB 1.089 69.986 68.868 0.048 0.000 0.932 6 T HN 0.567 nan 8.240 nan 0.000 0.518 7 P HA 0.153 nan 4.420 nan 0.000 0.245 7 P C -0.264 177.045 177.300 0.014 0.000 1.203 7 P CA -0.072 63.051 63.100 0.038 0.000 0.792 7 P CB 0.430 32.161 31.700 0.053 0.000 0.997 8 D N 0.575 120.979 120.400 0.006 0.000 2.370 8 D HA 0.041 4.680 4.640 -0.001 0.000 0.235 8 D C 1.322 177.607 176.300 -0.026 0.000 1.228 8 D CA 0.614 54.614 54.000 0.001 0.000 0.884 8 D CB 0.899 41.705 40.800 0.010 0.000 1.201 8 D HN 0.051 nan 8.370 nan 0.000 0.456 9 I N -0.751 119.808 120.570 -0.018 0.000 4.154 9 I HA 0.099 4.268 4.170 -0.001 0.000 0.334 9 I C 0.993 177.104 176.117 -0.010 0.000 1.371 9 I CA -0.007 61.252 61.300 -0.069 0.000 1.110 9 I CB 0.393 nan 38.000 nan 0.000 1.085 9 I HN 0.265 nan 8.210 nan 0.000 0.398 10 T N 0.816 115.417 114.554 0.078 0.000 2.888 10 T HA 0.540 4.889 4.350 -0.001 0.000 0.284 10 T C 0.500 175.318 174.700 0.198 0.000 1.017 10 T CA 0.343 62.528 62.100 0.142 0.000 1.022 10 T CB 1.092 69.998 68.868 0.062 0.000 1.013 10 T HN 0.950 nan 8.240 nan 0.000 0.465 11 S N 4.730 120.544 115.700 0.191 0.000 2.533 11 S HA 0.310 4.779 4.470 -0.001 0.000 0.282 11 S C -0.137 174.401 174.600 -0.103 0.000 1.304 11 S CA -0.369 57.761 58.200 -0.116 0.000 1.063 11 S CB 0.112 63.034 63.200 -0.464 0.000 0.881 11 S HN 0.562 nan 8.310 nan 0.000 0.493 12 K N 2.994 123.318 120.400 -0.128 0.000 2.123 12 K HA 0.346 4.665 4.320 -0.001 0.000 0.259 12 K C -0.817 175.713 176.600 -0.116 0.000 0.960 12 K CA -0.612 55.619 56.287 -0.093 0.000 0.872 12 K CB 1.270 33.726 32.500 -0.073 0.000 1.079 12 K HN 0.750 nan 8.250 nan 0.000 0.440 13 D N 0.327 120.678 120.400 -0.082 0.000 2.210 13 D HA 0.193 4.833 4.640 -0.001 0.000 0.249 13 D C -0.983 175.272 176.300 -0.074 0.000 1.078 13 D CA -0.130 53.822 54.000 -0.079 0.000 0.875 13 D CB 0.615 41.380 40.800 -0.057 0.000 1.175 13 D HN 0.313 nan 8.370 nan 0.000 0.440 14 c N 6.419 124.971 118.600 -0.081 0.000 2.653 14 c HA 0.284 4.854 4.570 -0.001 0.000 0.291 14 c C -1.096 172.947 174.090 -0.078 0.000 1.064 14 c CA -0.998 55.284 56.329 -0.078 0.000 1.469 14 c CB 1.092 43.547 42.510 -0.093 0.000 1.861 14 c HN 0.625 nan 8.230 nan 0.000 0.434 15 P HA -0.137 nan 4.420 nan 0.000 0.218 15 P C 0.685 177.944 177.300 -0.069 0.000 1.148 15 P CA 1.567 64.638 63.100 -0.049 0.000 0.822 15 P CB 0.281 31.963 31.700 -0.031 0.000 0.784 16 N N -0.329 118.311 118.700 -0.100 0.000 2.235 16 N HA 0.113 4.853 4.740 -0.001 0.000 0.209 16 N C 0.961 176.264 175.510 -0.345 0.000 1.122 16 N CA 0.185 53.141 53.050 -0.157 0.000 0.845 16 N CB 0.766 39.202 38.487 -0.086 0.000 1.004 16 N HN 0.168 nan 8.380 nan 0.000 0.499 17 G N -1.060 107.525 108.800 -0.359 0.000 2.537 17 G HA2 0.359 4.319 3.960 -0.001 0.000 0.323 17 G HA3 0.359 4.319 3.960 -0.001 0.000 0.323 17 G C -0.025 174.557 174.900 -0.530 0.000 1.207 17 G CA -0.251 44.595 45.100 -0.423 0.000 0.976 17 G HN 0.286 nan 8.290 nan 0.000 0.487 18 H N -1.025 118.056 119.070 0.018 0.000 3.440 18 H HA 0.197 4.752 4.556 -0.001 0.000 0.259 18 H C 0.605 175.943 175.328 0.016 0.000 1.120 18 H CA 0.453 56.508 56.048 0.012 0.000 1.191 18 H CB 0.843 30.612 29.762 0.012 0.000 1.537 18 H HN 0.443 nan 8.280 nan 0.000 0.547 19 V N -1.312 118.667 119.914 0.108 0.000 3.001 19 V HA 0.621 4.741 4.120 -0.001 0.000 0.314 19 V C -0.134 175.995 176.094 0.059 0.000 1.099 19 V CA -0.988 61.368 62.300 0.094 0.000 0.989 19 V CB 2.319 34.218 31.823 0.127 0.000 1.040 19 V HN 0.067 nan 8.190 nan 0.000 0.434 20 c N 3.936 122.560 118.600 0.040 0.000 2.376 20 c HA 0.910 5.479 4.570 -0.001 0.000 0.335 20 c C -0.573 173.548 174.090 0.052 0.000 1.229 20 c CA -0.388 55.921 56.329 -0.033 0.000 1.867 20 c CB 0.379 42.848 42.510 -0.068 0.000 2.319 20 c HN 1.096 nan 8.230 nan 0.000 0.515 21 Y N -0.114 120.208 120.300 0.036 0.000 2.524 21 Y HA 0.788 5.338 4.550 -0.000 0.000 0.347 21 Y C -0.605 175.335 175.900 0.067 0.000 1.005 21 Y CA -1.204 56.926 58.100 0.050 0.000 1.025 21 Y CB 0.816 39.302 38.460 0.043 0.000 1.275 21 Y HN 0.524 nan 8.280 nan 0.000 0.460 22 T N 3.750 118.514 114.554 0.351 0.000 2.848 22 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 22 T C -1.145 173.754 174.700 0.333 0.000 0.995 22 T CA -0.925 61.338 62.100 0.272 0.000 0.970 22 T CB 1.310 70.278 68.868 0.167 0.000 0.976 22 T HN 0.607 nan 8.240 nan 0.000 0.441 23 K N 2.399 123.006 120.400 0.345 0.000 2.463 23 K HA 0.634 4.954 4.320 -0.001 0.000 0.255 23 K C -0.507 176.311 176.600 0.364 0.000 0.942 23 K CA -0.682 55.796 56.287 0.319 0.000 0.814 23 K CB 1.611 34.319 32.500 0.347 0.000 1.122 23 K HN 0.804 nan 8.250 nan 0.000 0.425 24 T N -0.366 114.372 114.554 0.307 0.000 2.893 24 T HA 0.786 5.136 4.350 -0.001 0.000 0.291 24 T C -1.066 173.839 174.700 0.342 0.000 1.028 24 T CA -0.873 61.356 62.100 0.216 0.000 0.995 24 T CB 0.884 69.798 68.868 0.078 0.000 1.051 24 T HN 0.734 nan 8.240 nan 0.000 0.470 25 W N -0.281 121.047 121.300 0.045 0.000 3.005 25 W HA 0.728 5.388 4.660 0.000 0.000 0.343 25 W C -1.966 174.571 176.519 0.031 0.000 1.243 25 W CA -1.234 56.131 57.345 0.032 0.000 1.186 25 W CB 0.425 29.902 29.460 0.028 0.000 1.453 25 W HN 0.803 nan 8.180 nan 0.000 0.575 26 c N 2.953 121.639 118.600 0.143 0.000 2.435 26 c HA 0.678 5.247 4.570 -0.001 0.000 0.333 26 c C -0.039 174.119 174.090 0.113 0.000 1.202 26 c CA -0.053 56.280 56.329 0.007 0.000 1.830 26 c CB 0.934 43.455 42.510 0.018 0.000 2.326 26 c HN 0.646 nan 8.230 nan 0.000 0.507 27 D N 0.794 121.207 120.400 0.023 0.000 2.621 27 D HA 0.466 5.106 4.640 -0.001 0.000 0.255 27 D C 0.700 176.961 176.300 -0.066 0.000 1.122 27 D CA -0.456 53.575 54.000 0.052 0.000 1.096 27 D CB 0.844 41.709 40.800 0.109 0.000 1.282 27 D HN 0.452 nan 8.370 nan 0.000 0.619 28 A N -0.717 121.987 122.820 -0.194 0.000 2.084 28 A HA -0.089 4.231 4.320 -0.001 0.000 0.221 28 A C 1.418 178.558 177.584 -0.740 0.000 1.161 28 A CA 1.032 52.787 52.037 -0.469 0.000 0.653 28 A CB -0.986 nan 19.000 nan 0.000 0.802 28 A HN 0.450 nan 8.150 nan 0.000 0.457 29 F N -2.361 117.582 119.950 -0.012 0.000 2.727 29 F HA 0.118 4.645 4.527 -0.001 0.000 0.302 29 F C 2.085 177.858 175.800 -0.044 0.000 1.097 29 F CA -0.786 57.197 58.000 -0.028 0.000 1.330 29 F CB -1.091 37.889 39.000 -0.033 0.000 1.084 29 F HN 0.265 nan 8.300 nan 0.000 0.578 30 c N -0.144 118.459 118.600 0.004 0.000 2.375 30 c HA -0.286 4.283 4.570 -0.001 0.000 0.274 30 c C 3.078 177.171 174.090 0.005 0.000 1.190 30 c CA 2.256 58.580 56.329 -0.008 0.000 1.775 30 c CB -0.996 41.495 42.510 -0.031 0.000 2.067 30 c HN 0.501 nan 8.230 nan 0.000 0.463 31 S N -0.001 115.707 115.700 0.012 0.000 2.368 31 S HA -0.010 4.459 4.470 -0.001 0.000 0.224 31 S C 1.480 176.097 174.600 0.028 0.000 1.029 31 S CA 1.619 59.828 58.200 0.014 0.000 0.988 31 S CB -0.233 62.972 63.200 0.008 0.000 0.838 31 S HN 0.652 nan 8.310 nan 0.000 0.462 32 I N 0.108 120.719 120.570 0.068 0.000 2.584 32 I HA -0.006 4.164 4.170 -0.001 0.000 0.255 32 I C 2.600 178.734 176.117 0.028 0.000 1.145 32 I CA 0.812 62.151 61.300 0.065 0.000 1.462 32 I CB -0.137 37.943 38.000 0.135 0.000 1.102 32 I HN 0.101 nan 8.210 nan 0.000 0.433 33 R N 0.484 121.005 120.500 0.034 0.000 2.049 33 R HA 0.434 4.773 4.340 -0.001 0.000 0.202 33 R C 0.677 176.950 176.300 -0.045 0.000 1.306 33 R CA 0.795 56.884 56.100 -0.020 0.000 1.107 33 R CB 0.466 30.752 30.300 -0.023 0.000 0.996 33 R HN 0.394 nan 8.270 nan 0.000 0.469 34 G N 0.551 109.324 108.800 -0.045 0.000 2.362 34 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.288 34 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.288 34 G C -1.497 173.341 174.900 -0.104 0.000 1.305 34 G CA -0.912 44.147 45.100 -0.069 0.000 0.910 34 G HN -0.065 nan 8.290 nan 0.000 0.518 35 K N 0.367 120.693 120.400 -0.124 0.000 2.276 35 K HA 0.259 4.578 4.320 -0.001 0.000 0.259 35 K C 0.595 176.996 176.600 -0.332 0.000 1.001 35 K CA -0.226 55.936 56.287 -0.209 0.000 0.927 35 K CB 0.623 33.036 32.500 -0.144 0.000 0.969 35 K HN 0.424 nan 8.250 nan 0.000 0.490 36 R N 0.828 120.939 120.500 -0.649 0.000 2.531 36 R HA 0.263 4.603 4.340 -0.001 0.000 0.273 36 R C -0.185 175.630 176.300 -0.809 0.000 1.070 36 R CA -0.404 55.178 56.100 -0.862 0.000 1.112 36 R CB 1.114 30.625 30.300 -1.315 0.000 1.049 36 R HN 0.471 nan 8.270 nan 0.000 0.508 37 V N -0.488 119.186 119.914 -0.401 0.000 2.888 37 V HA 0.454 4.573 4.120 -0.001 0.000 0.309 37 V C -1.201 174.996 176.094 0.171 0.000 1.114 37 V CA -0.885 61.386 62.300 -0.048 0.000 0.940 37 V CB 2.281 34.138 31.823 0.056 0.000 1.021 37 V HN 0.826 nan 8.190 nan 0.000 0.426 38 D N 4.752 125.352 120.400 0.333 0.000 2.593 38 D HA 0.462 5.102 4.640 -0.001 0.000 0.251 38 D C -1.170 175.289 176.300 0.264 0.000 1.140 38 D CA -0.354 53.848 54.000 0.338 0.000 0.855 38 D CB 2.010 43.081 40.800 0.452 0.000 1.267 38 D HN 0.733 nan 8.370 nan 0.000 0.532 39 L N 3.015 124.304 121.223 0.110 0.000 2.309 39 L HA 0.808 5.148 4.340 -0.001 0.000 0.282 39 L C 0.963 177.679 176.870 -0.258 0.000 1.036 39 L CA -0.553 54.248 54.840 -0.065 0.000 0.806 39 L CB 1.864 43.880 42.059 -0.071 0.000 1.220 39 L HN 0.556 nan 8.230 nan 0.000 0.429 40 G N 0.829 109.152 108.800 -0.794 0.000 2.706 40 G HA2 0.598 4.558 3.960 -0.001 0.000 0.307 40 G HA3 0.598 4.558 3.960 -0.001 0.000 0.307 40 G C -1.566 172.831 174.900 -0.838 0.000 1.307 40 G CA -0.408 44.192 45.100 -0.832 0.000 0.790 40 G HN 0.819 nan 8.290 nan 0.000 0.503 41 c N -1.690 116.654 118.600 -0.426 0.000 2.802 41 c HA 1.044 5.613 4.570 -0.001 0.000 0.307 41 c C 0.226 174.373 174.090 0.096 0.000 1.222 41 c CA -0.124 56.103 56.329 -0.168 0.000 1.580 41 c CB 0.911 43.350 42.510 -0.119 0.000 2.119 41 c HN 1.989 nan 8.230 nan 0.000 0.479 42 A N 0.909 123.819 122.820 0.149 0.000 2.583 42 A HA 0.921 5.241 4.320 -0.001 0.000 0.289 42 A C 0.480 178.087 177.584 0.038 0.000 1.151 42 A CA 0.016 52.146 52.037 0.156 0.000 0.695 42 A CB 0.613 19.782 19.000 0.281 0.000 1.290 42 A HN 2.257 nan 8.150 nan 0.000 0.419 43 A N -0.617 122.216 122.820 0.021 0.000 2.030 43 A HA 0.463 4.782 4.320 -0.001 0.000 0.215 43 A C 1.038 178.722 177.584 0.166 0.000 1.164 43 A CA 1.983 54.025 52.037 0.008 0.000 0.697 43 A CB -0.376 18.637 19.000 0.023 0.000 0.827 43 A HN 1.733 nan 8.150 nan 0.000 0.457 44 T N -4.440 110.176 114.554 0.104 0.000 2.896 44 T HA 0.375 4.725 4.350 -0.001 0.000 0.297 44 T C -0.482 174.255 174.700 0.060 0.000 1.108 44 T CA -0.649 61.504 62.100 0.088 0.000 1.004 44 T CB 0.873 69.776 68.868 0.058 0.000 1.159 44 T HN 0.224 nan 8.240 nan 0.000 0.499 45 c N 5.082 123.713 118.600 0.053 0.000 2.662 45 c HA 0.298 4.868 4.570 -0.001 0.000 0.402 45 c C -1.243 172.830 174.090 -0.029 0.000 1.397 45 c CA -1.081 55.266 56.329 0.030 0.000 1.575 45 c CB -1.003 41.529 42.510 0.037 0.000 2.406 45 c HN 0.708 nan 8.230 nan 0.000 0.609 46 P HA 0.085 nan 4.420 nan 0.000 0.270 46 P C -0.283 176.946 177.300 -0.119 0.000 1.223 46 P CA 0.167 63.171 63.100 -0.160 0.000 0.785 46 P CB 0.482 31.964 31.700 -0.363 0.000 0.923 47 T N 1.381 115.876 114.554 -0.099 0.000 2.814 47 T HA 0.250 4.599 4.350 -0.001 0.000 0.297 47 T C 0.337 174.991 174.700 -0.078 0.000 0.956 47 T CA -0.296 61.761 62.100 -0.072 0.000 1.123 47 T CB -0.055 68.779 68.868 -0.058 0.000 0.902 47 T HN 0.229 nan 8.240 nan 0.000 0.528 48 V N 2.849 122.731 119.914 -0.054 0.000 2.617 48 V HA 0.579 4.699 4.120 -0.001 0.000 0.298 48 V C 0.126 176.194 176.094 -0.044 0.000 1.048 48 V CA -1.199 61.072 62.300 -0.048 0.000 0.964 48 V CB 1.037 32.847 31.823 -0.022 0.000 1.004 48 V HN 0.685 nan 8.190 nan 0.000 0.466 49 K N 1.290 121.658 120.400 -0.054 0.000 2.098 49 K HA 0.420 4.740 4.320 -0.001 0.000 0.261 49 K C 0.094 176.675 176.600 -0.032 0.000 0.987 49 K CA -0.551 55.703 56.287 -0.054 0.000 0.916 49 K CB 1.167 33.617 32.500 -0.083 0.000 1.039 49 K HN 0.722 nan 8.250 nan 0.000 0.455 50 T N 0.960 115.499 114.554 -0.025 0.000 2.908 50 T HA 0.128 4.477 4.350 -0.001 0.000 0.301 50 T C 1.179 175.880 174.700 0.002 0.000 1.019 50 T CA 1.804 63.899 62.100 -0.008 0.000 1.152 50 T CB 0.052 68.916 68.868 -0.006 0.000 0.966 50 T HN 0.870 nan 8.240 nan 0.000 0.540 51 G N 2.560 111.375 108.800 0.025 0.000 2.176 51 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.253 51 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.253 51 G C 0.154 175.115 174.900 0.101 0.000 0.979 51 G CA 0.029 45.163 45.100 0.056 0.000 0.641 51 G HN 0.778 nan 8.290 nan 0.000 0.530 52 V N 1.137 121.099 119.914 0.080 0.000 2.732 52 V HA 0.695 4.814 4.120 -0.001 0.000 0.310 52 V C -0.154 176.012 176.094 0.119 0.000 1.053 52 V CA 0.055 62.439 62.300 0.140 0.000 0.957 52 V CB 1.946 33.789 31.823 0.033 0.000 1.018 52 V HN 0.494 nan 8.190 nan 0.000 0.452 53 D N 2.556 123.051 120.400 0.159 0.000 2.575 53 D HA 0.543 5.182 4.640 -0.001 0.000 0.236 53 D C -1.187 175.181 176.300 0.114 0.000 1.075 53 D CA -0.438 53.627 54.000 0.108 0.000 0.860 53 D CB 2.042 42.897 40.800 0.091 0.000 1.475 53 D HN 0.378 nan 8.370 nan 0.000 0.474 54 I N 1.241 121.862 120.570 0.084 0.000 2.569 54 I HA 0.470 4.640 4.170 -0.001 0.000 0.296 54 I C -1.528 174.646 176.117 0.095 0.000 1.028 54 I CA -0.365 60.989 61.300 0.090 0.000 1.082 54 I CB 1.893 39.912 38.000 0.033 0.000 1.264 54 I HN 0.508 nan 8.210 nan 0.000 0.429 55 Q N 6.492 126.370 119.800 0.130 0.000 2.304 55 Q HA 0.610 4.950 4.340 -0.001 0.000 0.270 55 Q C -2.082 174.008 176.000 0.149 0.000 1.035 55 Q CA -0.569 55.304 55.803 0.118 0.000 0.781 55 Q CB 1.700 30.501 28.738 0.105 0.000 1.261 55 Q HN 0.802 nan 8.270 nan 0.000 0.444 56 c N 3.482 122.152 118.600 0.116 0.000 2.441 56 c HA 0.861 5.431 4.570 -0.001 0.000 0.318 56 c C -0.256 173.885 174.090 0.085 0.000 1.222 56 c CA -0.786 55.615 56.329 0.121 0.000 1.474 56 c CB -0.002 42.573 42.510 0.109 0.000 2.125 56 c HN 0.975 nan 8.230 nan 0.000 0.479 57 c N 1.343 119.991 118.600 0.080 0.000 2.994 57 c HA 0.943 5.513 4.570 -0.001 0.000 0.304 57 c C 0.272 174.391 174.090 0.048 0.000 1.273 57 c CA -0.452 55.910 56.329 0.056 0.000 1.537 57 c CB 1.264 43.803 42.510 0.050 0.000 2.001 57 c HN 0.938 nan 8.230 nan 0.000 0.471 58 S N -0.545 115.177 115.700 0.036 0.000 2.794 58 S HA 0.388 4.858 4.470 -0.001 0.000 0.244 58 S C -0.366 174.244 174.600 0.016 0.000 1.045 58 S CA -0.091 58.128 58.200 0.032 0.000 1.114 58 S CB -0.063 63.164 63.200 0.046 0.000 1.085 58 S HN 0.982 nan 8.310 nan 0.000 0.488 59 T N 1.800 116.357 114.554 0.004 0.000 2.885 59 T HA 0.427 4.776 4.350 -0.001 0.000 0.285 59 T C -0.757 173.924 174.700 -0.032 0.000 1.019 59 T CA -0.296 61.800 62.100 -0.006 0.000 1.010 59 T CB 1.454 70.325 68.868 0.004 0.000 1.022 59 T HN 0.401 nan 8.240 nan 0.000 0.466 60 D N 2.417 122.790 120.400 -0.044 0.000 2.472 60 D HA 0.123 4.763 4.640 -0.001 0.000 0.237 60 D C 0.647 176.868 176.300 -0.132 0.000 1.141 60 D CA 0.769 54.714 54.000 -0.092 0.000 0.875 60 D CB 0.317 41.069 40.800 -0.079 0.000 1.192 60 D HN 0.469 nan 8.370 nan 0.000 0.450 61 N N 1.111 119.650 118.700 -0.268 0.000 2.708 61 N HA -0.238 4.502 4.740 -0.001 0.000 0.251 61 N C 0.879 176.353 175.510 -0.060 0.000 1.123 61 N CA 1.007 53.817 53.050 -0.400 0.000 0.739 61 N CB -1.716 36.603 38.487 -0.280 0.000 1.113 61 N HN 0.566 nan 8.380 nan 0.000 0.561 62 c N -0.723 117.875 118.600 -0.003 0.000 2.539 62 c HA 0.210 4.779 4.570 -0.001 0.000 0.271 62 c C 1.226 175.383 174.090 0.111 0.000 1.412 62 c CA 0.005 56.374 56.329 0.067 0.000 1.729 62 c CB -1.130 41.398 42.510 0.031 0.000 1.739 62 c HN 0.501 nan 8.230 nan 0.000 0.570 63 N N 0.708 119.511 118.700 0.171 0.000 2.535 63 N HA 0.268 5.008 4.740 -0.001 0.000 0.294 63 N C -2.645 172.991 175.510 0.210 0.000 1.408 63 N CA -1.572 51.574 53.050 0.159 0.000 0.927 63 N CB -0.542 37.978 38.487 0.055 0.000 1.276 63 N HN 0.419 nan 8.380 nan 0.000 0.505 64 P HA 0.150 nan 4.420 nan 0.000 0.272 64 P C -0.068 177.176 177.300 -0.094 0.000 1.240 64 P CA -0.382 62.607 63.100 -0.185 0.000 0.791 64 P CB 0.571 32.169 31.700 -0.169 0.000 0.978 65 F N 0.889 120.762 119.950 -0.130 0.000 2.623 65 F HA 0.032 4.559 4.527 -0.001 0.000 0.386 65 F C -1.207 174.565 175.800 -0.046 0.000 1.068 65 F CA -0.235 57.720 58.000 -0.074 0.000 1.265 65 F CB -1.401 37.548 39.000 -0.086 0.000 1.026 65 F HN 0.241 nan 8.300 nan 0.000 0.568 66 P HA 0.242 nan 4.420 nan 0.000 0.276 66 P C -0.776 176.561 177.300 0.061 0.000 1.252 66 P CA -0.538 62.621 63.100 0.098 0.000 0.802 66 P CB 0.753 32.501 31.700 0.080 0.000 1.035 67 T N 0.832 115.403 114.554 0.029 0.000 2.815 67 T HA 0.643 4.993 4.350 -0.001 0.000 0.289 67 T C 0.657 175.350 174.700 -0.012 0.000 1.000 67 T CA 0.444 62.539 62.100 -0.007 0.000 0.958 67 T CB 0.872 69.727 68.868 -0.022 0.000 0.944 67 T HN 0.621 nan 8.240 nan 0.000 0.442 68 R N 0.767 121.250 120.500 -0.030 0.000 1.856 68 R HA 0.248 4.588 4.340 -0.001 0.000 0.332 68 R C 1.059 177.336 176.300 -0.040 0.000 0.210 68 R CA 1.210 57.292 56.100 -0.031 0.000 1.443 68 R CB -2.329 nan 30.300 nan 0.000 1.736 68 R HN 1.877 nan 8.270 nan 0.000 0.192 69 K N -2.678 117.706 120.400 -0.026 0.000 3.081 69 K HA 0.477 4.796 4.320 -0.001 0.000 0.236 69 K C 0.642 177.248 176.600 0.010 0.000 1.342 69 K CA 2.435 58.709 56.287 -0.021 0.000 0.727 69 K CB -2.987 nan 32.500 nan 0.000 2.109 69 K HN 2.564 nan 8.250 nan 0.000 0.552 70 R N -0.942 119.574 120.500 0.027 0.000 4.933 70 R HA 0.446 4.786 4.340 -0.001 0.000 0.075 70 R C -1.376 174.948 176.300 0.040 0.000 0.685 70 R CA 0.936 57.061 56.100 0.042 0.000 1.394 70 R CB -1.378 28.947 30.300 0.041 0.000 1.458 70 R HN 0.633 nan 8.270 nan 0.000 0.400 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P CA 0.000 63.116 63.100 0.026 0.000 0.000 71 P CB 0.000 31.709 31.700 0.016 0.000 0.000