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 1ctx_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 0.000 176.074 176.117 -0.071 0.000 0.000 1 I CA 0.000 61.279 61.300 -0.035 0.000 0.000 1 I CB 0.000 37.988 38.000 -0.020 0.000 0.000 2 R N 5.629 126.070 120.500 -0.099 0.000 3.752 2 R HA 0.340 4.680 4.340 -0.001 0.000 0.291 2 R C -0.713 175.459 176.300 -0.213 0.000 1.433 2 R CA -0.526 55.481 56.100 -0.155 0.000 1.518 2 R CB 0.152 30.343 30.300 -0.182 0.000 1.413 2 R HN 0.694 nan 8.270 nan 0.000 0.676 3 c N 1.765 120.271 118.600 -0.157 0.000 2.106 3 c HA -0.121 4.448 4.570 -0.001 0.000 0.402 3 c C 2.088 176.091 174.090 -0.145 0.000 1.548 3 c CA -0.012 56.240 56.329 -0.129 0.000 1.432 3 c CB -1.513 40.925 42.510 -0.120 0.000 2.584 3 c HN 0.654 nan 8.230 nan 0.000 0.604 4 F N 2.473 122.350 119.950 -0.122 0.000 2.026 4 F HA -0.022 4.505 4.527 -0.001 0.000 0.296 4 F C 1.527 177.238 175.800 -0.148 0.000 1.133 4 F CA 1.631 59.555 58.000 -0.126 0.000 1.188 4 F CB -0.124 38.787 39.000 -0.147 0.000 0.968 4 F HN 0.590 nan 8.300 nan 0.000 0.476 5 I N -1.242 119.343 120.570 0.024 0.000 9.216 5 I HA -0.298 3.871 4.170 -0.001 0.000 0.126 5 I C 0.151 176.220 176.117 -0.080 0.000 1.867 5 I CA 0.485 61.728 61.300 -0.095 0.000 2.042 5 I CB -0.829 37.122 38.000 -0.081 0.000 3.973 5 I HN 0.234 nan 8.210 nan 0.000 0.171 6 T N -0.008 114.490 114.554 -0.092 0.000 2.893 6 T HA 0.656 5.005 4.350 -0.001 0.000 0.279 6 T C -1.860 172.833 174.700 -0.011 0.000 0.991 6 T CA -0.857 61.203 62.100 -0.066 0.000 0.950 6 T CB 1.533 70.376 68.868 -0.041 0.000 1.223 6 T HN 0.544 nan 8.240 nan 0.000 0.585 7 P HA 0.144 nan 4.420 nan 0.000 0.231 7 P C 0.279 177.600 177.300 0.036 0.000 1.168 7 P CA 0.273 63.392 63.100 0.033 0.000 0.779 7 P CB -0.275 31.458 31.700 0.055 0.000 0.844 8 D N 1.560 121.976 120.400 0.026 0.000 2.908 8 D HA -0.086 4.554 4.640 -0.001 0.000 0.219 8 D C 1.303 177.629 176.300 0.044 0.000 1.041 8 D CA 0.540 54.561 54.000 0.036 0.000 1.465 8 D CB -0.726 40.092 40.800 0.031 0.000 1.163 8 D HN -0.036 nan 8.370 nan 0.000 0.458 9 I N -1.543 119.063 120.570 0.059 0.000 4.907 9 I HA -0.440 3.729 4.170 -0.001 0.000 0.038 9 I C 0.968 177.075 176.117 -0.017 0.000 0.635 9 I CA 1.875 63.221 61.300 0.078 0.000 0.210 9 I CB -2.341 35.708 38.000 0.082 0.000 0.322 9 I HN 0.335 nan 8.210 nan 0.000 0.151 10 T N 0.227 114.817 114.554 0.060 0.000 2.885 10 T HA 0.814 5.164 4.350 -0.001 0.000 0.285 10 T C -0.221 174.683 174.700 0.341 0.000 1.019 10 T CA 0.278 62.536 62.100 0.265 0.000 1.010 10 T CB 2.832 71.810 68.868 0.183 0.000 1.022 10 T HN 1.154 nan 8.240 nan 0.000 0.466 11 S N 1.461 117.421 115.700 0.433 0.000 3.483 11 S HA 0.702 5.171 4.470 -0.001 0.000 0.296 11 S C -1.240 173.254 174.600 -0.176 0.000 1.197 11 S CA -1.078 57.171 58.200 0.081 0.000 1.357 11 S CB 0.737 63.979 63.200 0.069 0.000 1.590 11 S HN 0.947 nan 8.310 nan 0.000 0.444 12 K N -0.166 120.150 120.400 -0.140 0.000 5.490 12 K HA 0.382 4.702 4.320 -0.001 0.000 0.750 12 K C -2.257 174.273 176.600 -0.116 0.000 0.894 12 K CA -0.229 55.935 56.287 -0.204 0.000 1.049 12 K CB -0.727 31.602 32.500 -0.285 0.000 2.035 12 K HN 0.908 nan 8.250 nan 0.000 1.012 13 D N 0.618 120.949 120.400 -0.115 0.000 3.688 13 D HA -0.200 4.440 4.640 -0.001 0.000 0.214 13 D C 0.668 176.929 176.300 -0.064 0.000 1.071 13 D CA 0.972 54.926 54.000 -0.078 0.000 1.124 13 D CB -0.192 40.573 40.800 -0.058 0.000 0.760 13 D HN 0.651 nan 8.370 nan 0.000 0.383 14 c N 4.574 123.134 118.600 -0.067 0.000 2.518 14 c HA 0.244 4.814 4.570 -0.001 0.000 0.279 14 c C 0.071 174.132 174.090 -0.049 0.000 1.279 14 c CA 1.172 57.464 56.329 -0.062 0.000 1.703 14 c CB -1.495 40.979 42.510 -0.060 0.000 2.072 14 c HN 0.732 nan 8.230 nan 0.000 0.487 15 P HA 0.069 nan 4.420 nan 0.000 0.222 15 P C 0.027 177.281 177.300 -0.078 0.000 1.157 15 P CA 0.709 63.783 63.100 -0.043 0.000 0.816 15 P CB -0.519 31.172 31.700 -0.014 0.000 0.813 16 N N 0.802 119.451 118.700 -0.085 0.000 2.365 16 N HA 0.144 4.883 4.740 -0.001 0.000 0.265 16 N C 1.254 176.575 175.510 -0.315 0.000 1.288 16 N CA 1.834 54.791 53.050 -0.157 0.000 0.869 16 N CB 0.337 38.784 38.487 -0.067 0.000 1.071 16 N HN 0.306 nan 8.380 nan 0.000 0.480 17 G N 1.831 110.128 108.800 -0.840 0.000 2.705 17 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.193 17 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.193 17 G C -0.285 174.072 174.900 -0.907 0.000 1.015 17 G CA -0.163 44.479 45.100 -0.764 0.000 0.743 17 G HN 0.823 nan 8.290 nan 0.000 0.476 18 H N -0.951 118.125 119.070 0.010 0.000 2.748 18 H HA -0.001 4.554 4.556 -0.001 0.000 0.322 18 H C 0.113 175.449 175.328 0.013 0.000 1.208 18 H CA 1.273 57.325 56.048 0.006 0.000 1.151 18 H CB -2.303 27.464 29.762 0.008 0.000 1.505 18 H HN 1.497 nan 8.280 nan 0.000 0.429 19 V N -0.973 118.953 119.914 0.019 0.000 3.180 19 V HA 0.291 4.411 4.120 -0.001 0.000 0.266 19 V C -1.145 174.948 176.094 -0.001 0.000 1.885 19 V CA -0.426 61.895 62.300 0.036 0.000 0.975 19 V CB 2.506 34.376 31.823 0.078 0.000 1.338 19 V HN 0.606 nan 8.190 nan 0.000 0.463 20 c N 2.979 121.588 118.600 0.015 0.000 2.442 20 c HA 0.671 5.240 4.570 -0.001 0.000 0.335 20 c C -0.803 173.314 174.090 0.044 0.000 1.134 20 c CA -0.952 55.360 56.329 -0.028 0.000 1.344 20 c CB 0.287 42.781 42.510 -0.027 0.000 1.956 20 c HN 0.881 nan 8.230 nan 0.000 0.438 21 Y N 1.457 121.769 120.300 0.021 0.000 2.335 21 Y HA 0.767 5.317 4.550 -0.001 0.000 0.338 21 Y C 0.037 175.953 175.900 0.026 0.000 0.977 21 Y CA -0.438 57.676 58.100 0.023 0.000 1.114 21 Y CB 1.392 39.863 38.460 0.018 0.000 1.182 21 Y HN 0.607 nan 8.280 nan 0.000 0.463 22 T N 3.322 118.053 114.554 0.295 0.000 2.863 22 T HA 0.745 5.095 4.350 -0.001 0.000 0.285 22 T C -1.348 173.503 174.700 0.251 0.000 1.009 22 T CA -0.822 61.396 62.100 0.197 0.000 0.989 22 T CB 1.509 70.421 68.868 0.072 0.000 1.004 22 T HN 0.943 nan 8.240 nan 0.000 0.455 23 K N 0.999 121.551 120.400 0.253 0.000 2.551 23 K HA 0.708 5.028 4.320 -0.001 0.000 0.269 23 K C -1.196 175.576 176.600 0.286 0.000 0.949 23 K CA -1.021 55.408 56.287 0.237 0.000 0.849 23 K CB 1.916 34.545 32.500 0.215 0.000 1.411 23 K HN 0.740 nan 8.250 nan 0.000 0.432 24 T N -0.340 114.387 114.554 0.288 0.000 2.883 24 T HA 0.783 5.133 4.350 -0.001 0.000 0.301 24 T C -1.966 172.971 174.700 0.396 0.000 1.158 24 T CA -0.604 61.650 62.100 0.256 0.000 1.007 24 T CB 1.110 70.031 68.868 0.088 0.000 1.186 24 T HN 0.848 nan 8.240 nan 0.000 0.499 25 W N 0.999 122.325 121.300 0.044 0.000 3.074 25 W HA 0.760 5.420 4.660 0.000 0.000 0.332 25 W C -1.707 174.834 176.519 0.036 0.000 1.253 25 W CA -1.042 56.323 57.345 0.033 0.000 1.180 25 W CB 0.357 29.833 29.460 0.027 0.000 1.445 25 W HN 0.778 nan 8.180 nan 0.000 0.573 26 c N 2.969 121.593 118.600 0.042 0.000 2.407 26 c HA 0.811 5.380 4.570 -0.001 0.000 0.366 26 c C -0.759 173.354 174.090 0.039 0.000 1.213 26 c CA 0.074 56.376 56.329 -0.044 0.000 2.011 26 c CB 1.164 43.682 42.510 0.012 0.000 2.306 26 c HN 0.657 nan 8.230 nan 0.000 0.527 27 D N -0.293 120.104 120.400 -0.005 0.000 2.734 27 D HA 0.301 4.940 4.640 -0.001 0.000 0.224 27 D C 0.193 176.456 176.300 -0.063 0.000 1.222 27 D CA 0.079 54.087 54.000 0.013 0.000 0.761 27 D CB 0.675 41.515 40.800 0.066 0.000 1.569 27 D HN 0.724 nan 8.370 nan 0.000 0.477 28 A N 1.327 124.056 122.820 -0.152 0.000 1.813 28 A HA -0.348 3.971 4.320 -0.001 0.000 0.282 28 A C 1.327 178.729 177.584 -0.304 0.000 2.939 28 A CA 2.577 54.410 52.037 -0.340 0.000 0.824 28 A CB -1.360 17.190 19.000 -0.749 0.000 0.815 28 A HN 0.533 nan 8.150 nan 0.000 0.565 29 F N -1.638 118.301 119.950 -0.018 0.000 2.765 29 F HA 0.144 4.670 4.527 -0.001 0.000 0.302 29 F C 2.295 178.066 175.800 -0.047 0.000 1.111 29 F CA -0.687 57.295 58.000 -0.030 0.000 1.359 29 F CB -1.170 37.811 39.000 -0.031 0.000 1.097 29 F HN 0.418 nan 8.300 nan 0.000 0.577 30 c N -0.265 118.380 118.600 0.076 0.000 4.152 30 c HA -0.246 4.324 4.570 -0.001 0.000 0.294 30 c C 2.868 176.972 174.090 0.023 0.000 1.201 30 c CA 1.885 58.221 56.329 0.012 0.000 1.844 30 c CB -1.037 41.461 42.510 -0.020 0.000 1.962 30 c HN 0.550 nan 8.230 nan 0.000 0.402 31 S N 0.528 116.236 115.700 0.014 0.000 2.112 31 S HA -0.321 4.149 4.470 -0.001 0.000 0.467 31 S C 1.336 175.947 174.600 0.019 0.000 0.990 31 S CA 2.614 60.822 58.200 0.014 0.000 2.788 31 S CB -0.790 62.419 63.200 0.015 0.000 2.015 31 S HN 0.698 nan 8.310 nan 0.000 0.525 32 I N 1.124 121.718 120.570 0.039 0.000 3.334 32 I HA 0.147 4.317 4.170 -0.001 0.000 0.282 32 I C 1.232 177.362 176.117 0.022 0.000 1.313 32 I CA 1.561 62.882 61.300 0.034 0.000 1.396 32 I CB -1.306 36.728 38.000 0.057 0.000 1.054 32 I HN 0.564 nan 8.210 nan 0.000 0.495 33 R N 0.531 121.043 120.500 0.021 0.000 2.504 33 R HA 0.436 4.776 4.340 -0.001 0.000 0.341 33 R C 0.312 176.592 176.300 -0.034 0.000 0.905 33 R CA 0.540 56.632 56.100 -0.012 0.000 1.133 33 R CB 0.108 30.395 30.300 -0.022 0.000 1.704 33 R HN 0.357 nan 8.270 nan 0.000 0.503 34 G N 1.397 110.182 108.800 -0.026 0.000 2.570 34 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 34 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 34 G C -1.548 173.313 174.900 -0.064 0.000 1.257 34 G CA -0.640 44.429 45.100 -0.051 0.000 0.846 34 G HN 0.127 nan 8.290 nan 0.000 0.627 35 K N -0.216 120.130 120.400 -0.091 0.000 2.102 35 K HA 0.457 4.776 4.320 -0.001 0.000 0.244 35 K C 0.587 177.033 176.600 -0.256 0.000 1.021 35 K CA -0.692 55.498 56.287 -0.161 0.000 0.913 35 K CB 0.595 33.016 32.500 -0.132 0.000 1.062 35 K HN 0.448 nan 8.250 nan 0.000 0.485 36 R N 1.415 121.614 120.500 -0.502 0.000 2.221 36 R HA 0.316 4.656 4.340 -0.001 0.000 0.327 36 R C -1.039 174.764 176.300 -0.827 0.000 1.033 36 R CA -0.431 55.220 56.100 -0.748 0.000 0.887 36 R CB 1.259 30.828 30.300 -1.218 0.000 1.057 36 R HN 0.230 nan 8.270 nan 0.000 0.455 37 V N 3.020 122.712 119.914 -0.370 0.000 2.789 37 V HA 0.267 4.387 4.120 -0.001 0.000 0.311 37 V C -0.929 175.218 176.094 0.089 0.000 1.073 37 V CA -0.671 61.577 62.300 -0.087 0.000 0.921 37 V CB 2.442 34.295 31.823 0.050 0.000 1.009 37 V HN 0.663 nan 8.190 nan 0.000 0.426 38 D N 3.501 124.033 120.400 0.220 0.000 2.896 38 D HA 0.549 5.188 4.640 -0.001 0.000 0.241 38 D C -1.625 174.759 176.300 0.140 0.000 1.188 38 D CA -0.312 53.820 54.000 0.221 0.000 0.879 38 D CB 2.034 43.053 40.800 0.365 0.000 1.553 38 D HN 0.186 nan 8.370 nan 0.000 0.515 39 L N 2.710 123.923 121.223 -0.016 0.000 2.325 39 L HA 0.857 5.197 4.340 -0.001 0.000 0.281 39 L C 0.628 177.303 176.870 -0.324 0.000 1.004 39 L CA -0.393 54.343 54.840 -0.174 0.000 0.823 39 L CB 1.544 43.447 42.059 -0.260 0.000 1.236 39 L HN 0.533 nan 8.230 nan 0.000 0.415 40 G N 0.845 109.172 108.800 -0.790 0.000 2.660 40 G HA2 0.485 4.445 3.960 -0.001 0.000 0.290 40 G HA3 0.485 4.445 3.960 -0.001 0.000 0.290 40 G C -1.597 172.800 174.900 -0.838 0.000 1.432 40 G CA -0.565 44.036 45.100 -0.831 0.000 0.807 40 G HN 0.671 nan 8.290 nan 0.000 0.485 41 c N 1.141 119.530 118.600 -0.353 0.000 2.225 41 c HA 0.907 5.476 4.570 -0.001 0.000 0.323 41 c C 0.882 174.969 174.090 -0.007 0.000 1.164 41 c CA 0.562 56.800 56.329 -0.152 0.000 1.565 41 c CB -0.599 41.843 42.510 -0.114 0.000 2.124 41 c HN 1.238 nan 8.230 nan 0.000 0.461 42 A N 4.278 127.172 122.820 0.124 0.000 3.191 42 A HA 1.031 5.351 4.320 -0.001 0.000 0.191 42 A C 0.100 177.715 177.584 0.051 0.000 1.221 42 A CA 0.087 52.207 52.037 0.138 0.000 1.399 42 A CB 0.245 19.407 19.000 0.269 0.000 1.688 42 A HN 2.335 nan 8.150 nan 0.000 0.593 43 A N -1.344 121.524 122.820 0.080 0.000 2.483 43 A HA 0.619 4.939 4.320 -0.001 0.000 0.298 43 A C -0.307 177.327 177.584 0.082 0.000 1.052 43 A CA 0.624 52.707 52.037 0.077 0.000 0.978 43 A CB 0.014 19.043 19.000 0.048 0.000 1.506 43 A HN 2.115 nan 8.150 nan 0.000 0.388 44 T N 0.139 114.744 114.554 0.085 0.000 0.616 44 T HA -0.116 4.234 4.350 -0.001 0.000 0.772 44 T C -0.078 174.642 174.700 0.033 0.000 0.996 44 T CA -0.177 61.953 62.100 0.050 0.000 4.055 44 T CB -0.624 68.258 68.868 0.023 0.000 2.299 44 T HN 1.687 nan 8.240 nan 0.000 0.399 45 c N 5.953 124.565 118.600 0.020 0.000 2.648 45 c HA 0.338 4.908 4.570 -0.001 0.000 0.406 45 c C -1.227 172.813 174.090 -0.084 0.000 1.406 45 c CA -0.649 55.678 56.329 -0.003 0.000 1.610 45 c CB -0.630 41.882 42.510 0.004 0.000 2.451 45 c HN 0.519 nan 8.230 nan 0.000 0.608 46 P HA 0.069 nan 4.420 nan 0.000 0.270 46 P C 0.297 177.482 177.300 -0.192 0.000 1.227 46 P CA 0.051 62.980 63.100 -0.285 0.000 0.788 46 P CB 0.248 31.578 31.700 -0.615 0.000 0.926 47 T N -0.244 114.214 114.554 -0.160 0.000 2.906 47 T HA 0.090 4.439 4.350 -0.001 0.000 0.320 47 T C 1.039 175.665 174.700 -0.123 0.000 1.088 47 T CA 0.195 62.226 62.100 -0.116 0.000 1.120 47 T CB 0.198 69.003 68.868 -0.105 0.000 1.000 47 T HN 0.300 nan 8.240 nan 0.000 0.550 48 V N 2.661 122.522 119.914 -0.088 0.000 3.405 48 V HA 0.508 4.628 4.120 -0.001 0.000 0.211 48 V C -0.224 175.821 176.094 -0.082 0.000 1.151 48 V CA 0.004 62.260 62.300 -0.073 0.000 1.323 48 V CB -0.319 31.481 31.823 -0.038 0.000 1.357 48 V HN 0.775 nan 8.190 nan 0.000 0.506 49 K N 1.566 121.930 120.400 -0.060 0.000 6.121 49 K HA -0.132 4.188 4.320 -0.001 0.000 0.674 49 K C 0.135 176.693 176.600 -0.070 0.000 2.018 49 K CA 1.379 57.631 56.287 -0.058 0.000 1.539 49 K CB -1.876 30.585 32.500 -0.064 0.000 1.825 49 K HN 1.257 nan 8.250 nan 0.000 0.297 50 T N 0.877 115.405 114.554 -0.044 0.000 12.568 50 T HA -0.240 4.110 4.350 -0.001 0.000 0.520 50 T C 0.750 175.445 174.700 -0.010 0.000 1.354 50 T CA 1.743 63.826 62.100 -0.028 0.000 2.810 50 T CB -0.919 67.931 68.868 -0.030 0.000 2.662 50 T HN 1.164 nan 8.240 nan 0.000 0.255 51 G N 1.597 110.399 108.800 0.005 0.000 2.662 51 G HA2 0.402 4.362 3.960 -0.001 0.000 0.285 51 G HA3 0.402 4.362 3.960 -0.001 0.000 0.285 51 G C -0.374 174.587 174.900 0.102 0.000 0.672 51 G CA 0.469 45.600 45.100 0.052 0.000 2.098 51 G HN 0.896 nan 8.290 nan 0.000 0.538 52 V N 1.087 121.055 119.914 0.090 0.000 3.242 52 V HA 0.582 4.702 4.120 -0.001 0.000 0.298 52 V C -1.224 174.935 176.094 0.108 0.000 1.352 52 V CA -1.185 61.198 62.300 0.138 0.000 1.052 52 V CB 2.515 34.367 31.823 0.048 0.000 1.101 52 V HN 0.562 nan 8.190 nan 0.000 0.446 53 D N 1.643 122.127 120.400 0.139 0.000 2.947 53 D HA 0.681 5.320 4.640 -0.001 0.000 0.224 53 D C -1.389 174.979 176.300 0.113 0.000 1.230 53 D CA -0.190 53.870 54.000 0.101 0.000 0.871 53 D CB 2.657 43.512 40.800 0.090 0.000 1.671 53 D HN 0.810 nan 8.370 nan 0.000 0.507 54 I N -0.019 120.602 120.570 0.085 0.000 3.181 54 I HA 0.600 4.769 4.170 -0.001 0.000 0.311 54 I C -2.258 173.906 176.117 0.078 0.000 1.287 54 I CA -0.575 60.782 61.300 0.095 0.000 0.958 54 I CB 2.506 40.552 38.000 0.077 0.000 1.294 54 I HN 0.492 nan 8.210 nan 0.000 0.467 55 Q N 2.195 122.054 119.800 0.097 0.000 2.511 55 Q HA 0.719 5.059 4.340 -0.001 0.000 0.289 55 Q C -2.112 173.956 176.000 0.113 0.000 1.021 55 Q CA -0.555 55.299 55.803 0.086 0.000 0.785 55 Q CB 2.666 31.446 28.738 0.071 0.000 1.472 55 Q HN 0.934 nan 8.270 nan 0.000 0.411 56 c N 0.590 119.247 118.600 0.094 0.000 3.086 56 c HA 0.929 5.499 4.570 -0.001 0.000 0.311 56 c C -0.752 173.383 174.090 0.076 0.000 1.260 56 c CA -1.050 55.344 56.329 0.108 0.000 1.426 56 c CB 0.336 42.915 42.510 0.114 0.000 1.826 56 c HN 0.975 nan 8.230 nan 0.000 0.474 57 c N -0.185 118.458 118.600 0.072 0.000 3.170 57 c HA 0.767 5.337 4.570 -0.001 0.000 0.319 57 c C 1.053 175.171 174.090 0.047 0.000 1.260 57 c CA -0.379 55.982 56.329 0.053 0.000 1.374 57 c CB 0.760 43.298 42.510 0.047 0.000 1.739 57 c HN 0.906 nan 8.230 nan 0.000 0.479 58 S N 1.016 116.740 115.700 0.040 0.000 2.329 58 S HA -0.048 4.422 4.470 -0.001 0.000 0.215 58 S C 0.834 175.446 174.600 0.019 0.000 1.031 58 S CA 1.605 59.827 58.200 0.036 0.000 0.985 58 S CB -0.801 62.418 63.200 0.032 0.000 0.917 58 S HN 1.058 nan 8.310 nan 0.000 0.441 59 T N 4.064 118.627 114.554 0.015 0.000 2.417 59 T HA -0.102 4.248 4.350 -0.001 0.000 0.202 59 T C 0.355 175.042 174.700 -0.022 0.000 1.204 59 T CA 0.401 62.502 62.100 0.002 0.000 3.616 59 T CB -0.857 68.019 68.868 0.014 0.000 0.734 59 T HN 0.252 nan 8.240 nan 0.000 0.256 60 D N 2.952 123.326 120.400 -0.043 0.000 2.978 60 D HA -0.296 4.343 4.640 -0.001 0.000 0.235 60 D C 1.894 178.102 176.300 -0.154 0.000 1.081 60 D CA 1.630 55.575 54.000 -0.093 0.000 0.925 60 D CB -0.624 40.119 40.800 -0.095 0.000 1.070 60 D HN 0.532 nan 8.370 nan 0.000 0.494 61 N N 0.178 118.787 118.700 -0.152 0.000 2.182 61 N HA -0.158 4.582 4.740 -0.001 0.000 0.192 61 N C 0.442 175.937 175.510 -0.024 0.000 1.007 61 N CA 1.356 54.293 53.050 -0.188 0.000 0.873 61 N CB -0.178 38.284 38.487 -0.042 0.000 0.998 61 N HN 0.465 nan 8.380 nan 0.000 0.436 62 c N 0.591 119.226 118.600 0.058 0.000 2.192 62 c HA 0.488 5.057 4.570 -0.001 0.000 0.337 62 c C 0.713 174.903 174.090 0.167 0.000 1.103 62 c CA -0.918 55.502 56.329 0.153 0.000 1.581 62 c CB -1.126 41.432 42.510 0.080 0.000 2.070 62 c HN 0.350 nan 8.230 nan 0.000 0.485 63 N N 1.742 120.628 118.700 0.310 0.000 2.002 63 N HA 0.128 4.867 4.740 -0.001 0.000 0.222 63 N C -2.632 172.836 175.510 -0.070 0.000 1.396 63 N CA -0.347 52.787 53.050 0.141 0.000 0.725 63 N CB 0.695 39.273 38.487 0.153 0.000 1.183 63 N HN 0.418 nan 8.380 nan 0.000 0.540 64 P HA 0.068 nan 4.420 nan 0.000 0.281 64 P C -0.518 176.574 177.300 -0.346 0.000 1.274 64 P CA 0.168 62.958 63.100 -0.516 0.000 0.794 64 P CB 0.202 31.692 31.700 -0.350 0.000 1.201 65 F N 0.271 120.098 119.950 -0.204 0.000 2.468 65 F HA 0.201 4.728 4.527 -0.000 0.000 0.356 65 F C -1.110 174.643 175.800 -0.078 0.000 1.167 65 F CA -1.270 56.658 58.000 -0.120 0.000 1.135 65 F CB -0.788 38.142 39.000 -0.117 0.000 1.197 65 F HN 0.121 nan 8.300 nan 0.000 0.569 66 P HA 0.066 nan 4.420 nan 0.000 0.272 66 P C -0.370 176.963 177.300 0.056 0.000 1.223 66 P CA -0.490 62.647 63.100 0.061 0.000 0.784 66 P CB 0.204 31.934 31.700 0.051 0.000 0.923 67 T N 0.221 114.797 114.554 0.036 0.000 2.308 67 T HA -0.194 4.156 4.350 -0.001 0.000 0.204 67 T C 1.247 175.958 174.700 0.018 0.000 1.089 67 T CA 0.590 62.703 62.100 0.022 0.000 1.419 67 T CB -0.683 68.196 68.868 0.018 0.000 1.041 67 T HN 0.757 nan 8.240 nan 0.000 0.458 68 R N 1.990 122.493 120.500 0.006 0.000 2.795 68 R HA -0.398 3.942 4.340 -0.001 0.000 0.174 68 R C 1.381 177.678 176.300 -0.005 0.000 0.702 68 R CA 2.519 58.613 56.100 -0.010 0.000 0.766 68 R CB -0.428 29.861 30.300 -0.019 0.000 0.566 68 R HN 0.719 nan 8.270 nan 0.000 0.491 69 K N -1.133 119.271 120.400 0.008 0.000 2.604 69 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 69 K C -0.798 175.814 176.600 0.020 0.000 1.733 69 K CA 0.240 56.531 56.287 0.006 0.000 1.115 69 K CB 0.889 33.390 32.500 0.002 0.000 1.532 69 K HN 0.270 nan 8.250 nan 0.000 0.595 70 R N 1.605 122.122 120.500 0.027 0.000 2.462 70 R HA -0.044 4.296 4.340 -0.001 0.000 0.337 70 R C -2.898 173.419 176.300 0.029 0.000 1.006 70 R CA 0.083 56.204 56.100 0.035 0.000 0.677 70 R CB -2.053 28.275 30.300 0.047 0.000 2.024 70 R HN 0.033 nan 8.270 nan 0.000 0.458 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P CA 0.000 63.114 63.100 0.023 0.000 0.000 71 P CB 0.000 31.710 31.700 0.017 0.000 0.000