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 1tx6_1_J DATA FIRST_RESID 5 DATA SEQUENCE RPWKccDEAV cTRSIPPIcT cMDEVFEcXX TcKScGPSMG DPSRRIcQDQ DATA SEQUENCE YVGDPGPIcR PWEccDKAIc TRSNPPTcRc VDEVKKcAPT cKTcLPSXXX DATA SEQUENCE XXRRVcIDSY FGPVPPRcTP R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.824 176.300 -0.794 0.000 0.893 5 R CA 0.000 55.435 56.100 -1.108 0.000 0.921 5 R CB 0.000 29.620 30.300 -1.133 0.000 0.687 6 P HA -0.031 nan 4.420 nan 0.000 0.251 6 P C -1.120 176.149 177.300 -0.051 0.000 1.251 6 P CA 0.672 63.585 63.100 -0.312 0.000 0.763 6 P CB -0.080 31.563 31.700 -0.096 0.000 1.067 7 W N -3.280 117.952 121.300 -0.114 0.000 3.419 7 W HA 0.437 5.096 4.660 -0.000 0.000 0.298 7 W C 0.251 176.719 176.519 -0.085 0.000 1.260 7 W CA -0.974 56.325 57.345 -0.076 0.000 1.199 7 W CB 0.425 29.850 29.460 -0.059 0.000 1.349 7 W HN -0.479 nan 8.180 nan 0.000 0.557 8 K N 1.164 121.676 120.400 0.186 0.000 2.167 8 K HA 0.135 4.454 4.320 -0.000 0.000 0.203 8 K C 0.365 177.072 176.600 0.179 0.000 1.052 8 K CA 1.603 57.953 56.287 0.105 0.000 0.956 8 K CB -0.031 32.511 32.500 0.071 0.000 0.735 8 K HN 0.568 nan 8.250 nan 0.000 0.451 9 c N -3.199 115.563 118.600 0.269 0.000 3.285 9 c HA 0.704 5.274 4.570 -0.000 0.000 0.325 9 c C -1.113 173.019 174.090 0.069 0.000 1.304 9 c CA -1.728 54.712 56.329 0.184 0.000 1.319 9 c CB 1.181 43.733 42.510 0.069 0.000 1.640 9 c HN 0.315 nan 8.230 nan 0.000 0.477 10 c N 2.265 120.819 118.600 -0.077 0.000 2.716 10 c HA 0.561 5.131 4.570 -0.000 0.000 0.366 10 c C 0.698 174.686 174.090 -0.169 0.000 1.073 10 c CA -0.122 56.036 56.329 -0.286 0.000 1.260 10 c CB 0.848 42.891 42.510 -0.779 0.000 1.755 10 c HN 1.012 nan 8.230 nan 0.000 0.475 11 D N 1.676 122.001 120.400 -0.124 0.000 2.234 11 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 11 D C 0.391 176.644 176.300 -0.079 0.000 0.962 11 D CA 1.261 55.218 54.000 -0.071 0.000 0.855 11 D CB 0.426 41.220 40.800 -0.010 0.000 0.951 11 D HN 0.752 nan 8.370 nan 0.000 0.500 12 E N 0.217 120.339 120.200 -0.129 0.000 3.374 12 E HA 0.450 4.800 4.350 -0.000 0.000 0.223 12 E C -1.077 175.421 176.600 -0.170 0.000 1.210 12 E CA -0.296 56.034 56.400 -0.117 0.000 0.987 12 E CB 1.567 31.210 29.700 -0.094 0.000 1.322 12 E HN -0.035 nan 8.360 nan 0.000 0.404 13 A N 1.971 124.695 122.820 -0.160 0.000 2.343 13 A HA 0.301 4.620 4.320 -0.000 0.000 0.305 13 A C 0.274 177.819 177.584 -0.066 0.000 1.308 13 A CA -0.398 51.539 52.037 -0.167 0.000 0.949 13 A CB 0.266 19.198 19.000 -0.112 0.000 1.148 13 A HN 0.288 nan 8.150 nan 0.000 0.545 14 V N 2.952 122.828 119.914 -0.063 0.000 2.439 14 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 14 V C 0.033 176.139 176.094 0.021 0.000 1.040 14 V CA -0.082 62.207 62.300 -0.018 0.000 1.002 14 V CB 0.015 31.826 31.823 -0.021 0.000 1.000 14 V HN 0.926 nan 8.190 nan 0.000 0.477 15 c N 4.120 122.739 118.600 0.031 0.000 2.441 15 c HA 0.595 5.165 4.570 -0.000 0.000 0.318 15 c C 0.814 174.925 174.090 0.036 0.000 1.222 15 c CA -0.921 55.440 56.329 0.053 0.000 1.474 15 c CB 1.432 43.984 42.510 0.071 0.000 2.125 15 c HN 0.966 nan 8.230 nan 0.000 0.479 16 T N 0.380 114.955 114.554 0.035 0.000 2.802 16 T HA 0.218 4.568 4.350 -0.000 0.000 0.305 16 T C 0.427 175.140 174.700 0.022 0.000 1.053 16 T CA -0.144 61.969 62.100 0.023 0.000 1.058 16 T CB 0.546 69.425 68.868 0.019 0.000 0.988 16 T HN 0.717 nan 8.240 nan 0.000 0.539 17 R N 0.687 121.196 120.500 0.015 0.000 2.831 17 R HA 0.266 4.606 4.340 -0.000 0.000 0.337 17 R C 0.553 176.858 176.300 0.009 0.000 1.200 17 R CA -0.381 55.728 56.100 0.014 0.000 1.088 17 R CB 0.156 30.463 30.300 0.012 0.000 1.397 17 R HN 0.836 nan 8.270 nan 0.000 0.581 18 S N -0.613 115.092 115.700 0.007 0.000 2.719 18 S HA 0.511 4.981 4.470 -0.000 0.000 0.285 18 S C 0.219 174.819 174.600 -0.000 0.000 1.137 18 S CA -0.698 57.503 58.200 0.002 0.000 1.012 18 S CB 1.321 64.520 63.200 -0.001 0.000 1.134 18 S HN 0.106 nan 8.310 nan 0.000 0.544 19 I N 1.929 122.496 120.570 -0.005 0.000 2.448 19 I HA 0.367 4.537 4.170 -0.000 0.000 0.281 19 I C -2.341 173.766 176.117 -0.018 0.000 1.027 19 I CA -1.781 59.514 61.300 -0.008 0.000 1.111 19 I CB 1.455 39.451 38.000 -0.006 0.000 1.236 19 I HN 0.562 nan 8.210 nan 0.000 0.452 20 P HA 0.416 nan 4.420 nan 0.000 0.276 20 P C -2.640 174.646 177.300 -0.023 0.000 1.261 20 P CA -1.342 61.740 63.100 -0.030 0.000 0.800 20 P CB -0.043 31.620 31.700 -0.061 0.000 1.066 21 P HA 0.265 nan 4.420 nan 0.000 0.276 21 P C -0.788 176.516 177.300 0.007 0.000 1.244 21 P CA -0.045 63.062 63.100 0.013 0.000 0.801 21 P CB 0.868 32.592 31.700 0.040 0.000 1.006 22 I N 1.704 122.289 120.570 0.025 0.000 2.354 22 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 22 I C 0.029 176.202 176.117 0.093 0.000 1.007 22 I CA -0.569 60.753 61.300 0.036 0.000 1.167 22 I CB 0.886 38.898 38.000 0.021 0.000 1.320 22 I HN 0.198 nan 8.210 nan 0.000 0.458 23 c N 3.626 122.333 118.600 0.178 0.000 2.529 23 c HA 0.811 5.381 4.570 -0.000 0.000 0.329 23 c C 0.273 174.546 174.090 0.305 0.000 1.194 23 c CA -0.430 56.043 56.329 0.240 0.000 1.779 23 c CB 1.813 44.533 42.510 0.350 0.000 2.322 23 c HN 0.715 nan 8.230 nan 0.000 0.500 24 T N 0.487 115.132 114.554 0.152 0.000 2.928 24 T HA 0.281 4.631 4.350 -0.000 0.000 0.296 24 T C -0.710 173.873 174.700 -0.194 0.000 1.000 24 T CA -0.292 61.857 62.100 0.081 0.000 0.989 24 T CB 1.158 70.059 68.868 0.055 0.000 1.005 24 T HN 0.854 nan 8.240 nan 0.000 0.442 25 c N 5.678 123.987 118.600 -0.485 0.000 2.464 25 c HA 0.336 4.906 4.570 -0.000 0.000 0.370 25 c C 1.655 175.556 174.090 -0.316 0.000 1.267 25 c CA -0.593 55.335 56.329 -0.669 0.000 1.781 25 c CB -1.231 40.565 42.510 -1.190 0.000 2.431 25 c HN 0.871 nan 8.230 nan 0.000 0.556 26 M N 2.925 122.380 119.600 -0.243 0.000 2.561 26 M HA 0.136 4.616 4.480 -0.000 0.000 0.238 26 M C 0.449 176.663 176.300 -0.145 0.000 1.131 26 M CA 0.393 55.601 55.300 -0.153 0.000 1.046 26 M CB -1.167 31.366 32.600 -0.112 0.000 1.532 26 M HN 0.652 nan 8.290 nan 0.000 0.497 27 D N 2.666 122.961 120.400 -0.174 0.000 2.493 27 D HA -0.039 4.601 4.640 -0.000 0.000 0.240 27 D C 0.413 176.631 176.300 -0.137 0.000 1.142 27 D CA 0.374 54.294 54.000 -0.133 0.000 0.872 27 D CB 0.599 41.323 40.800 -0.127 0.000 1.173 27 D HN 0.246 nan 8.370 nan 0.000 0.467 28 E N 1.393 121.502 120.200 -0.151 0.000 2.324 28 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 28 E C -0.564 175.843 176.600 -0.323 0.000 1.028 28 E CA -0.603 55.644 56.400 -0.256 0.000 0.890 28 E CB 0.629 30.152 29.700 -0.294 0.000 1.004 28 E HN 0.275 nan 8.360 nan 0.000 0.431 29 V N 1.621 121.310 119.914 -0.375 0.000 2.919 29 V HA 0.478 4.598 4.120 -0.000 0.000 0.316 29 V C -0.304 175.481 176.094 -0.516 0.000 1.077 29 V CA -0.558 61.575 62.300 -0.278 0.000 0.977 29 V CB 1.317 33.091 31.823 -0.082 0.000 1.039 29 V HN 0.748 nan 8.190 nan 0.000 0.441 30 F N 0.248 120.209 119.950 0.019 0.000 2.515 30 F HA 0.424 4.951 4.527 -0.000 0.000 0.267 30 F C 1.281 177.096 175.800 0.025 0.000 0.923 30 F CA 0.447 58.460 58.000 0.022 0.000 1.107 30 F CB 0.031 39.050 39.000 0.032 0.000 1.175 30 F HN 0.624 nan 8.300 nan 0.000 0.742 31 E N 1.163 121.514 120.200 0.252 0.000 2.194 31 E HA 0.197 4.547 4.350 -0.000 0.000 0.284 31 E C -0.071 176.591 176.600 0.104 0.000 1.035 31 E CA -0.535 55.948 56.400 0.138 0.000 0.836 31 E CB 1.128 30.899 29.700 0.117 0.000 1.070 31 E HN 0.366 nan 8.360 nan 0.000 0.401 36 c N 3.410 122.041 118.600 0.052 0.000 2.601 36 c HA 0.664 5.234 4.570 -0.000 0.000 0.409 36 c C 1.601 175.718 174.090 0.046 0.000 1.293 36 c CA -0.113 56.258 56.329 0.069 0.000 2.101 36 c CB 0.480 43.051 42.510 0.101 0.000 2.639 36 c HN 0.449 nan 8.230 nan 0.000 0.592 37 K N 2.084 122.510 120.400 0.044 0.000 2.348 37 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 37 K C 0.413 177.035 176.600 0.037 0.000 1.052 37 K CA 0.435 56.742 56.287 0.034 0.000 1.004 37 K CB 0.340 32.856 32.500 0.027 0.000 0.873 37 K HN 0.593 nan 8.250 nan 0.000 0.523 38 S N 0.503 116.232 115.700 0.047 0.000 2.733 38 S HA 0.376 4.846 4.470 -0.000 0.000 0.294 38 S C -1.069 173.556 174.600 0.042 0.000 1.149 38 S CA -0.655 57.569 58.200 0.041 0.000 1.034 38 S CB 0.503 63.727 63.200 0.040 0.000 1.015 38 S HN 0.153 nan 8.310 nan 0.000 0.486 39 c N 3.488 122.105 118.600 0.029 0.000 2.493 39 c HA 1.055 5.625 4.570 -0.000 0.000 0.326 39 c C 0.921 175.014 174.090 0.005 0.000 1.200 39 c CA 0.047 56.386 56.329 0.017 0.000 1.739 39 c CB 0.852 43.370 42.510 0.014 0.000 2.300 39 c HN 1.134 nan 8.230 nan 0.000 0.500 40 G N 2.577 111.371 108.800 -0.009 0.000 2.340 40 G HA2 0.508 4.467 3.960 -0.000 0.000 0.299 40 G HA3 0.508 4.467 3.960 -0.000 0.000 0.299 40 G C -3.500 171.382 174.900 -0.029 0.000 1.291 40 G CA -0.603 44.489 45.100 -0.014 0.000 0.841 40 G HN 0.384 nan 8.290 nan 0.000 0.500 41 P HA 0.474 nan 4.420 nan 0.000 0.272 41 P C -0.295 176.986 177.300 -0.030 0.000 1.240 41 P CA 0.035 63.117 63.100 -0.031 0.000 0.791 41 P CB 1.509 33.197 31.700 -0.021 0.000 0.978 42 S N 0.451 116.130 115.700 -0.036 0.000 2.615 42 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 42 S C -0.392 174.188 174.600 -0.032 0.000 1.161 42 S CA -0.458 57.722 58.200 -0.034 0.000 0.817 42 S CB 0.237 63.410 63.200 -0.044 0.000 1.131 42 S HN 0.458 nan 8.310 nan 0.000 0.467 43 M N 1.500 121.084 119.600 -0.027 0.000 2.762 43 M HA -0.252 4.228 4.480 -0.000 0.000 0.190 43 M C 1.131 177.419 176.300 -0.019 0.000 0.586 43 M CA 1.261 56.547 55.300 -0.024 0.000 0.620 43 M CB -2.301 30.281 32.600 -0.030 0.000 2.269 43 M HN 1.491 nan 8.290 nan 0.000 0.563 44 G N -0.326 108.464 108.800 -0.017 0.000 2.507 44 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.240 44 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.240 44 G C -0.030 174.861 174.900 -0.015 0.000 1.119 44 G CA 0.547 45.639 45.100 -0.013 0.000 0.664 44 G HN 0.679 nan 8.290 nan 0.000 0.516 45 D N 2.522 122.911 120.400 -0.019 0.000 2.363 45 D HA 0.389 5.028 4.640 -0.000 0.000 0.263 45 D C -0.428 175.858 176.300 -0.024 0.000 1.258 45 D CA -1.601 52.386 54.000 -0.020 0.000 0.907 45 D CB 0.982 41.768 40.800 -0.024 0.000 1.107 45 D HN 0.204 nan 8.370 nan 0.000 0.495 46 P HA -0.104 nan 4.420 nan 0.000 0.218 46 P C 1.179 178.464 177.300 -0.024 0.000 1.149 46 P CA 0.693 63.783 63.100 -0.018 0.000 0.817 46 P CB 0.250 31.944 31.700 -0.010 0.000 0.785 47 S N -1.086 114.600 115.700 -0.023 0.000 2.561 47 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 47 S C 0.973 175.538 174.600 -0.059 0.000 0.977 47 S CA 0.150 58.334 58.200 -0.027 0.000 0.926 47 S CB -0.651 62.543 63.200 -0.010 0.000 0.769 47 S HN -0.102 nan 8.310 nan 0.000 0.533 48 R N 2.617 123.078 120.500 -0.065 0.000 2.870 48 R HA 0.193 4.533 4.340 -0.000 0.000 0.254 48 R C -0.199 176.033 176.300 -0.113 0.000 1.392 48 R CA -0.107 55.935 56.100 -0.096 0.000 1.322 48 R CB -0.113 30.144 30.300 -0.072 0.000 1.205 48 R HN 0.324 nan 8.270 nan 0.000 0.597 49 R N 3.378 123.780 120.500 -0.163 0.000 2.316 49 R HA 0.255 4.595 4.340 -0.000 0.000 0.314 49 R C 0.100 176.299 176.300 -0.169 0.000 1.069 49 R CA -0.005 56.003 56.100 -0.154 0.000 0.959 49 R CB 0.250 30.445 30.300 -0.176 0.000 0.987 49 R HN 0.538 nan 8.270 nan 0.000 0.446 50 I N 0.592 121.099 120.570 -0.105 0.000 3.074 50 I HA 0.393 4.563 4.170 -0.000 0.000 0.310 50 I C -0.923 175.169 176.117 -0.041 0.000 1.153 50 I CA -1.303 59.943 61.300 -0.090 0.000 0.993 50 I CB 1.846 39.795 38.000 -0.086 0.000 1.237 50 I HN 0.573 nan 8.210 nan 0.000 0.443 51 c N 3.257 121.847 118.600 -0.018 0.000 2.464 51 c HA 0.280 4.850 4.570 -0.000 0.000 0.370 51 c C 1.245 175.366 174.090 0.052 0.000 1.267 51 c CA 0.021 56.375 56.329 0.042 0.000 1.781 51 c CB -0.122 42.451 42.510 0.105 0.000 2.431 51 c HN 0.942 nan 8.230 nan 0.000 0.556 52 Q N 1.891 121.724 119.800 0.054 0.000 2.482 52 Q HA 0.027 4.367 4.340 -0.000 0.000 0.209 52 Q C 0.056 176.116 176.000 0.100 0.000 0.961 52 Q CA 0.410 56.248 55.803 0.057 0.000 0.945 52 Q CB 0.100 28.860 28.738 0.037 0.000 1.012 52 Q HN 0.765 nan 8.270 nan 0.000 0.515 53 D N 2.021 122.511 120.400 0.149 0.000 2.417 53 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 53 D C -0.046 176.421 176.300 0.279 0.000 1.166 53 D CA 0.631 54.744 54.000 0.188 0.000 0.881 53 D CB 0.657 41.569 40.800 0.187 0.000 1.164 53 D HN 0.127 nan 8.370 nan 0.000 0.467 54 Q N 1.020 120.946 119.800 0.209 0.000 2.221 54 Q HA 0.460 4.800 4.340 -0.000 0.000 0.242 54 Q C -0.945 175.215 176.000 0.268 0.000 0.940 54 Q CA -0.723 55.221 55.803 0.236 0.000 0.896 54 Q CB 1.920 30.737 28.738 0.131 0.000 1.226 54 Q HN 0.504 nan 8.270 nan 0.000 0.463 55 Y N -0.264 120.113 120.300 0.129 0.000 2.441 55 Y HA 0.307 4.857 4.550 -0.000 0.000 0.334 55 Y C -1.523 174.399 175.900 0.038 0.000 1.061 55 Y CA -0.851 57.258 58.100 0.015 0.000 1.032 55 Y CB 1.230 39.596 38.460 -0.156 0.000 1.266 55 Y HN 0.364 nan 8.280 nan 0.000 0.441 56 V N 7.002 126.487 119.914 -0.715 0.000 2.389 56 V HA 0.769 4.889 4.120 -0.000 0.000 0.264 56 V C 0.528 176.146 176.094 -0.793 0.000 1.049 56 V CA 0.839 62.815 62.300 -0.539 0.000 0.932 56 V CB 0.064 31.676 31.823 -0.351 0.000 1.011 56 V HN 1.151 nan 8.190 nan 0.000 0.475 57 G N 4.321 112.928 108.800 -0.320 0.000 2.347 57 G HA2 0.011 3.971 3.960 -0.000 0.000 0.341 57 G HA3 0.011 3.971 3.960 -0.000 0.000 0.341 57 G C -0.989 174.019 174.900 0.180 0.000 1.287 57 G CA -0.651 44.392 45.100 -0.094 0.000 0.984 57 G HN 0.711 nan 8.290 nan 0.000 0.526 58 D N 1.050 121.570 120.400 0.201 0.000 2.472 58 D HA 0.281 4.921 4.640 -0.000 0.000 0.248 58 D C 0.053 176.531 176.300 0.296 0.000 1.174 58 D CA -0.987 53.135 54.000 0.202 0.000 0.883 58 D CB 1.251 42.130 40.800 0.132 0.000 1.149 58 D HN 0.162 nan 8.370 nan 0.000 0.488 59 P HA 0.041 nan 4.420 nan 0.000 0.230 59 P C 0.688 178.220 177.300 0.386 0.000 1.158 59 P CA 0.849 64.226 63.100 0.463 0.000 0.769 59 P CB -0.005 31.933 31.700 0.398 0.000 0.807 60 G N 0.969 109.893 108.800 0.207 0.000 2.728 60 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.294 60 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.294 60 G C -2.748 172.224 174.900 0.120 0.000 1.342 60 G CA -0.413 44.770 45.100 0.139 0.000 0.866 60 G HN 0.205 nan 8.290 nan 0.000 0.534 61 P HA 0.478 nan 4.420 nan 0.000 0.273 61 P C 0.752 178.068 177.300 0.026 0.000 1.250 61 P CA -0.080 63.042 63.100 0.036 0.000 0.793 61 P CB 0.430 32.137 31.700 0.012 0.000 1.011 62 I N -2.041 118.516 120.570 -0.022 0.000 3.244 62 I HA 0.270 4.440 4.170 -0.000 0.000 0.314 62 I C 0.997 177.060 176.117 -0.089 0.000 1.043 62 I CA -0.734 60.532 61.300 -0.057 0.000 1.099 62 I CB 0.173 38.127 38.000 -0.077 0.000 1.449 62 I HN 0.188 nan 8.210 nan 0.000 0.625 63 c N -0.267 118.261 118.600 -0.118 0.000 2.520 63 c HA 0.138 4.708 4.570 -0.000 0.000 0.291 63 c C 1.423 175.234 174.090 -0.465 0.000 1.364 63 c CA -0.055 56.188 56.329 -0.144 0.000 1.781 63 c CB -0.940 41.586 42.510 0.027 0.000 2.171 63 c HN 0.787 nan 8.230 nan 0.000 0.516 64 R N 2.881 122.975 120.500 -0.677 0.000 2.734 64 R HA 0.111 4.451 4.340 -0.000 0.000 0.266 64 R C -1.963 173.785 176.300 -0.920 0.000 1.044 64 R CA -0.260 55.092 56.100 -1.246 0.000 1.128 64 R CB -0.304 29.569 30.300 -0.711 0.000 1.010 64 R HN 0.189 nan 8.270 nan 0.000 0.461 65 P HA 0.013 nan 4.420 nan 0.000 0.249 65 P C -0.808 176.008 177.300 -0.807 0.000 1.229 65 P CA 0.493 62.995 63.100 -0.997 0.000 0.788 65 P CB 0.295 31.358 31.700 -1.062 0.000 1.072 66 W N -0.453 120.772 121.300 -0.125 0.000 2.936 66 W HA 0.311 4.971 4.660 -0.000 0.000 0.338 66 W C 1.047 177.525 176.519 -0.069 0.000 1.121 66 W CA -0.666 56.637 57.345 -0.071 0.000 1.209 66 W CB 0.992 30.424 29.460 -0.046 0.000 1.420 66 W HN -0.196 nan 8.180 nan 0.000 0.516 67 E N 1.852 122.154 120.200 0.171 0.000 2.047 67 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 67 E C 0.653 177.322 176.600 0.115 0.000 0.987 67 E CA 1.993 58.450 56.400 0.094 0.000 0.799 67 E CB 0.129 29.866 29.700 0.062 0.000 0.752 67 E HN 0.435 nan 8.360 nan 0.000 0.449 68 c N -2.817 115.860 118.600 0.128 0.000 3.332 68 c HA 0.804 5.374 4.570 -0.000 0.000 0.329 68 c C -0.696 173.417 174.090 0.039 0.000 1.434 68 c CA -1.320 55.057 56.329 0.079 0.000 1.314 68 c CB 1.075 43.606 42.510 0.035 0.000 1.664 68 c HN 0.341 nan 8.230 nan 0.000 0.457 69 c N 0.903 119.471 118.600 -0.053 0.000 2.891 69 c HA 0.651 5.221 4.570 -0.000 0.000 0.342 69 c C 0.308 174.317 174.090 -0.135 0.000 1.126 69 c CA -0.100 56.128 56.329 -0.168 0.000 1.322 69 c CB 1.302 43.553 42.510 -0.433 0.000 1.763 69 c HN 1.019 nan 8.230 nan 0.000 0.491 70 D N 1.254 121.583 120.400 -0.120 0.000 2.262 70 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 70 D C 0.205 176.445 176.300 -0.101 0.000 0.964 70 D CA 1.088 55.035 54.000 -0.088 0.000 0.875 70 D CB 0.333 41.097 40.800 -0.060 0.000 0.996 70 D HN 0.581 nan 8.370 nan 0.000 0.497 71 K N 0.887 121.209 120.400 -0.129 0.000 2.499 71 K HA 0.590 4.910 4.320 -0.000 0.000 0.215 71 K C -0.929 175.568 176.600 -0.172 0.000 1.041 71 K CA -0.338 55.877 56.287 -0.120 0.000 1.031 71 K CB 2.043 34.489 32.500 -0.091 0.000 1.479 71 K HN -0.106 nan 8.250 nan 0.000 0.518 72 A N 3.543 126.254 122.820 -0.181 0.000 2.274 72 A HA 0.489 4.809 4.320 -0.000 0.000 0.309 72 A C -0.227 177.281 177.584 -0.127 0.000 1.226 72 A CA -0.668 51.234 52.037 -0.223 0.000 0.853 72 A CB 0.338 19.189 19.000 -0.249 0.000 1.146 72 A HN 0.479 nan 8.150 nan 0.000 0.518 73 I N 2.290 122.797 120.570 -0.105 0.000 2.330 73 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 73 I C -0.313 175.793 176.117 -0.019 0.000 1.001 73 I CA -0.246 61.025 61.300 -0.047 0.000 1.193 73 I CB 0.222 38.206 38.000 -0.028 0.000 1.345 73 I HN 0.579 nan 8.210 nan 0.000 0.461 74 c N 3.682 122.278 118.600 -0.007 0.000 2.889 74 c HA 0.673 5.243 4.570 -0.000 0.000 0.307 74 c C 0.890 174.994 174.090 0.024 0.000 1.251 74 c CA -0.586 55.755 56.329 0.019 0.000 1.593 74 c CB 2.023 44.542 42.510 0.014 0.000 2.104 74 c HN 0.878 nan 8.230 nan 0.000 0.476 75 T N -0.665 113.913 114.554 0.040 0.000 2.816 75 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 75 T C 0.243 174.960 174.700 0.028 0.000 0.993 75 T CA -0.422 61.700 62.100 0.036 0.000 0.994 75 T CB 0.495 69.394 68.868 0.052 0.000 1.025 75 T HN 0.701 nan 8.240 nan 0.000 0.529 76 R N 0.660 121.174 120.500 0.023 0.000 2.791 76 R HA 0.279 4.619 4.340 -0.000 0.000 0.357 76 R C 0.452 176.764 176.300 0.020 0.000 1.173 76 R CA -0.387 55.724 56.100 0.017 0.000 1.060 76 R CB 0.247 30.553 30.300 0.011 0.000 1.406 76 R HN 0.818 nan 8.270 nan 0.000 0.580 77 S N -0.219 115.499 115.700 0.031 0.000 2.713 77 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 77 S C -0.111 174.503 174.600 0.024 0.000 1.168 77 S CA -0.797 57.425 58.200 0.036 0.000 0.994 77 S CB 1.553 64.792 63.200 0.065 0.000 1.054 77 S HN 0.182 nan 8.310 nan 0.000 0.555 78 N N 1.408 120.122 118.700 0.023 0.000 2.519 78 N HA 0.503 5.243 4.740 -0.000 0.000 0.286 78 N C -2.805 172.705 175.510 0.000 0.000 1.079 78 N CA -1.336 51.719 53.050 0.009 0.000 0.878 78 N CB 1.295 39.803 38.487 0.035 0.000 1.375 78 N HN 0.588 nan 8.380 nan 0.000 0.514 79 P HA 0.395 nan 4.420 nan 0.000 0.272 79 P C -2.861 174.308 177.300 -0.218 0.000 1.240 79 P CA -0.915 62.047 63.100 -0.230 0.000 0.791 79 P CB 0.712 32.118 31.700 -0.490 0.000 0.978 80 P HA 0.266 nan 4.420 nan 0.000 0.289 80 P C -0.883 176.410 177.300 -0.011 0.000 1.300 80 P CA -0.345 62.735 63.100 -0.034 0.000 0.828 80 P CB 1.114 32.810 31.700 -0.006 0.000 1.235 81 T N 0.138 114.760 114.554 0.113 0.000 2.792 81 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 81 T C -0.452 174.341 174.700 0.155 0.000 0.990 81 T CA -0.072 62.129 62.100 0.169 0.000 0.960 81 T CB 0.067 69.050 68.868 0.193 0.000 0.939 81 T HN 0.392 nan 8.240 nan 0.000 0.439 82 c N 2.707 121.454 118.600 0.244 0.000 2.971 82 c HA 0.779 5.349 4.570 -0.000 0.000 0.310 82 c C -0.117 174.184 174.090 0.351 0.000 1.285 82 c CA -1.110 55.358 56.329 0.230 0.000 1.593 82 c CB 1.818 44.437 42.510 0.181 0.000 2.076 82 c HN 0.837 nan 8.230 nan 0.000 0.472 83 R N -0.143 120.452 120.500 0.159 0.000 2.725 83 R HA 0.614 4.954 4.340 -0.000 0.000 0.277 83 R C -1.569 174.632 176.300 -0.165 0.000 0.987 83 R CA -0.340 55.875 56.100 0.192 0.000 0.901 83 R CB 1.844 32.226 30.300 0.136 0.000 1.207 83 R HN 0.798 nan 8.270 nan 0.000 0.463 84 c N 2.809 121.242 118.600 -0.277 0.000 2.322 84 c HA 0.381 4.951 4.570 -0.000 0.000 0.324 84 c C 1.487 175.463 174.090 -0.189 0.000 1.284 84 c CA -0.470 55.532 56.329 -0.545 0.000 1.606 84 c CB 0.345 42.093 42.510 -1.271 0.000 2.251 84 c HN 0.780 nan 8.230 nan 0.000 0.502 85 V N 1.915 121.740 119.914 -0.149 0.000 3.647 85 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 85 V C 0.463 176.523 176.094 -0.057 0.000 1.314 85 V CA 0.278 62.540 62.300 -0.065 0.000 1.125 85 V CB -0.879 30.916 31.823 -0.047 0.000 0.907 85 V HN 0.814 nan 8.190 nan 0.000 0.434 86 D N 2.797 123.143 120.400 -0.090 0.000 2.533 86 D HA 0.120 4.760 4.640 -0.000 0.000 0.236 86 D C 0.273 176.562 176.300 -0.017 0.000 1.137 86 D CA 0.825 54.790 54.000 -0.058 0.000 0.867 86 D CB 0.500 41.255 40.800 -0.075 0.000 1.170 86 D HN 0.619 nan 8.370 nan 0.000 0.474 87 E N 0.911 121.106 120.200 -0.009 0.000 2.200 87 E HA 0.403 4.753 4.350 -0.000 0.000 0.283 87 E C -0.094 176.513 176.600 0.010 0.000 1.015 87 E CA -0.733 55.670 56.400 0.006 0.000 0.819 87 E CB 1.351 31.053 29.700 0.003 0.000 1.081 87 E HN 0.282 nan 8.360 nan 0.000 0.397 88 V N 0.083 120.010 119.914 0.021 0.000 3.158 88 V HA 0.393 4.513 4.120 -0.000 0.000 0.311 88 V C 0.605 176.712 176.094 0.022 0.000 1.181 88 V CA -0.949 61.365 62.300 0.023 0.000 1.054 88 V CB 2.115 33.959 31.823 0.035 0.000 1.085 88 V HN 0.451 nan 8.190 nan 0.000 0.446 89 K N 0.356 120.768 120.400 0.019 0.000 2.098 89 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 89 K C 0.534 177.145 176.600 0.019 0.000 1.051 89 K CA 1.174 57.471 56.287 0.017 0.000 0.957 89 K CB 0.079 32.587 32.500 0.014 0.000 0.738 89 K HN 0.741 nan 8.250 nan 0.000 0.447 90 K N 0.694 121.108 120.400 0.023 0.000 2.507 90 K HA 0.206 4.526 4.320 -0.000 0.000 0.251 90 K C -0.959 175.661 176.600 0.033 0.000 0.943 90 K CA -0.447 55.855 56.287 0.024 0.000 0.794 90 K CB 1.573 34.084 32.500 0.018 0.000 1.188 90 K HN -0.081 nan 8.250 nan 0.000 0.428 91 c N 2.291 120.912 118.600 0.036 0.000 2.649 91 c HA 0.405 4.975 4.570 -0.000 0.000 0.377 91 c C 1.018 175.126 174.090 0.029 0.000 1.321 91 c CA -0.501 55.856 56.329 0.048 0.000 2.368 91 c CB 0.273 42.809 42.510 0.042 0.000 2.597 91 c HN 0.894 nan 8.230 nan 0.000 0.678 92 A N 2.314 125.150 122.820 0.027 0.000 2.406 92 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 92 A C -1.557 176.010 177.584 -0.030 0.000 1.082 92 A CA -0.647 51.389 52.037 -0.003 0.000 0.786 92 A CB -0.452 18.538 19.000 -0.018 0.000 1.029 92 A HN 0.749 nan 8.150 nan 0.000 0.495 93 P HA -0.004 nan 4.420 nan 0.000 0.244 93 P C 0.723 177.990 177.300 -0.055 0.000 1.211 93 P CA 1.586 64.667 63.100 -0.032 0.000 0.760 93 P CB 0.103 31.791 31.700 -0.020 0.000 0.961 94 T N -6.739 107.761 114.554 -0.090 0.000 3.111 94 T HA 0.126 4.476 4.350 -0.000 0.000 0.284 94 T C 0.270 174.864 174.700 -0.177 0.000 0.983 94 T CA -0.353 61.668 62.100 -0.132 0.000 0.900 94 T CB -1.107 67.656 68.868 -0.175 0.000 1.132 94 T HN 0.025 nan 8.240 nan 0.000 0.531 95 c N 3.139 121.654 118.600 -0.142 0.000 2.394 95 c HA 0.501 5.071 4.570 -0.000 0.000 0.362 95 c C 1.957 175.997 174.090 -0.083 0.000 1.268 95 c CA -0.538 55.705 56.329 -0.144 0.000 1.828 95 c CB 0.274 42.736 42.510 -0.079 0.000 2.442 95 c HN 0.450 nan 8.230 nan 0.000 0.549 96 K N 2.832 123.183 120.400 -0.082 0.000 1.973 96 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 96 K C 0.645 177.235 176.600 -0.016 0.000 1.047 96 K CA 1.447 57.709 56.287 -0.042 0.000 0.937 96 K CB -0.295 32.186 32.500 -0.032 0.000 0.721 96 K HN 0.774 nan 8.250 nan 0.000 0.440 97 T N 0.481 115.034 114.554 -0.002 0.000 2.788 97 T HA 0.194 4.543 4.350 -0.000 0.000 0.296 97 T C -0.773 173.944 174.700 0.027 0.000 1.009 97 T CA -0.517 61.592 62.100 0.015 0.000 0.949 97 T CB 0.949 69.832 68.868 0.025 0.000 0.946 97 T HN 0.198 nan 8.240 nan 0.000 0.453 98 c N 7.152 125.765 118.600 0.023 0.000 2.291 98 c HA 0.704 5.274 4.570 -0.000 0.000 0.322 98 c C -0.288 173.819 174.090 0.028 0.000 1.205 98 c CA -0.758 55.590 56.329 0.032 0.000 1.495 98 c CB -1.784 40.741 42.510 0.025 0.000 2.127 98 c HN 0.854 nan 8.230 nan 0.000 0.452 99 L N 7.438 128.681 121.223 0.034 0.000 2.332 99 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 99 L C -1.972 174.913 176.870 0.026 0.000 1.016 99 L CA -1.842 53.014 54.840 0.027 0.000 0.809 99 L CB 1.697 43.773 42.059 0.028 0.000 1.280 99 L HN 0.431 nan 8.230 nan 0.000 0.447 100 P HA 0.231 nan 4.420 nan 0.000 0.282 100 P C -1.183 176.128 177.300 0.018 0.000 1.259 100 P CA -0.340 62.771 63.100 0.018 0.000 0.826 100 P CB 1.840 33.548 31.700 0.014 0.000 1.064 108 R N 0.430 120.942 120.500 0.021 0.000 2.923 108 R HA 0.781 5.121 4.340 -0.000 0.000 0.252 108 R C -1.133 175.188 176.300 0.035 0.000 1.130 108 R CA -0.897 55.219 56.100 0.027 0.000 1.043 108 R CB 1.975 32.293 30.300 0.029 0.000 1.205 108 R HN 0.297 nan 8.270 nan 0.000 0.495 109 V N 0.222 120.163 119.914 0.045 0.000 2.752 109 V HA 0.158 4.278 4.120 -0.000 0.000 0.302 109 V C -0.742 175.403 176.094 0.086 0.000 1.133 109 V CA -1.060 61.276 62.300 0.060 0.000 0.919 109 V CB 2.331 34.181 31.823 0.046 0.000 1.026 109 V HN 0.893 nan 8.190 nan 0.000 0.429 110 c N 6.459 125.142 118.600 0.139 0.000 2.347 110 c HA 0.574 5.144 4.570 -0.000 0.000 0.353 110 c C 1.595 175.809 174.090 0.207 0.000 1.273 110 c CA -0.234 56.201 56.329 0.176 0.000 1.861 110 c CB -0.703 41.966 42.510 0.266 0.000 2.420 110 c HN 0.922 nan 8.230 nan 0.000 0.542 111 I N 1.789 122.448 120.570 0.148 0.000 3.956 111 I HA 0.318 4.488 4.170 -0.000 0.000 0.333 111 I C 0.102 176.316 176.117 0.162 0.000 1.302 111 I CA -0.184 61.202 61.300 0.143 0.000 1.122 111 I CB -0.396 37.657 38.000 0.088 0.000 1.013 111 I HN 0.413 nan 8.210 nan 0.000 0.405 112 D N 2.375 122.873 120.400 0.164 0.000 2.419 112 D HA 0.087 4.727 4.640 -0.000 0.000 0.236 112 D C -0.150 176.296 176.300 0.244 0.000 1.165 112 D CA 0.501 54.581 54.000 0.133 0.000 0.882 112 D CB 0.897 41.699 40.800 0.004 0.000 1.201 112 D HN 0.114 nan 8.370 nan 0.000 0.443 113 S N 0.875 116.698 115.700 0.205 0.000 2.594 113 S HA 0.172 4.641 4.470 -0.000 0.000 0.322 113 S C -0.884 173.890 174.600 0.290 0.000 1.085 113 S CA -0.627 57.727 58.200 0.255 0.000 1.116 113 S CB 0.180 63.479 63.200 0.165 0.000 0.979 113 S HN 0.316 nan 8.310 nan 0.000 0.465 114 Y N 3.608 124.039 120.300 0.218 0.000 2.320 114 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 114 Y C -0.852 175.182 175.900 0.224 0.000 1.055 114 Y CA -1.624 56.558 58.100 0.137 0.000 1.143 114 Y CB 0.519 38.941 38.460 -0.064 0.000 1.193 114 Y HN 0.600 nan 8.280 nan 0.000 0.477 115 F N 6.322 125.948 119.950 -0.539 0.000 2.371 115 F HA 0.663 5.190 4.527 -0.000 0.000 0.363 115 F C 0.180 175.446 175.800 -0.890 0.000 1.122 115 F CA 0.423 58.132 58.000 -0.486 0.000 1.129 115 F CB 0.086 38.924 39.000 -0.269 0.000 1.173 115 F HN 0.694 nan 8.300 nan 0.000 0.489 116 G N 5.666 113.846 108.800 -1.034 0.000 2.333 116 G HA2 0.189 4.149 3.960 -0.000 0.000 0.288 116 G HA3 0.189 4.149 3.960 -0.000 0.000 0.288 116 G C -3.336 171.388 174.900 -0.292 0.000 1.286 116 G CA -1.003 43.657 45.100 -0.735 0.000 0.865 116 G HN 0.385 nan 8.290 nan 0.000 0.506 117 P HA 0.325 nan 4.420 nan 0.000 0.270 117 P C 0.344 177.700 177.300 0.093 0.000 1.223 117 P CA -0.026 63.076 63.100 0.002 0.000 0.785 117 P CB 0.850 32.565 31.700 0.025 0.000 0.923 118 V N 3.961 123.911 119.914 0.061 0.000 2.585 118 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 118 V C -1.237 174.920 176.094 0.104 0.000 1.035 118 V CA -0.851 61.495 62.300 0.075 0.000 1.084 118 V CB -0.407 31.428 31.823 0.020 0.000 0.953 118 V HN 0.659 nan 8.190 nan 0.000 0.483 119 P HA 0.185 nan 4.420 nan 0.000 0.269 119 P C -2.560 174.770 177.300 0.049 0.000 1.209 119 P CA -1.107 62.083 63.100 0.150 0.000 0.776 119 P CB 0.020 31.823 31.700 0.172 0.000 0.876 120 P HA 0.234 nan 4.420 nan 0.000 0.275 120 P C -0.110 177.191 177.300 0.001 0.000 1.228 120 P CA -0.284 62.828 63.100 0.020 0.000 0.786 120 P CB 0.657 32.371 31.700 0.024 0.000 0.927 121 R N 1.414 121.906 120.500 -0.013 0.000 2.643 121 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 121 R C 1.245 177.537 176.300 -0.014 0.000 1.061 121 R CA 0.180 56.265 56.100 -0.025 0.000 1.107 121 R CB -0.592 29.693 30.300 -0.026 0.000 0.999 121 R HN 0.518 nan 8.270 nan 0.000 0.460 122 c N -0.318 118.271 118.600 -0.019 0.000 2.492 122 c HA 0.050 4.620 4.570 -0.000 0.000 0.279 122 c C 0.837 174.921 174.090 -0.009 0.000 1.335 122 c CA 0.846 57.170 56.329 -0.008 0.000 1.734 122 c CB -0.352 42.152 42.510 -0.010 0.000 2.027 122 c HN 0.833 nan 8.230 nan 0.000 0.496 123 T N -0.938 113.608 114.554 -0.014 0.000 2.809 123 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 123 T C -2.857 171.835 174.700 -0.014 0.000 0.992 123 T CA -1.427 60.666 62.100 -0.012 0.000 0.957 123 T CB 1.252 70.112 68.868 -0.013 0.000 0.942 123 T HN -0.051 nan 8.240 nan 0.000 0.439 124 P HA 0.263 nan 4.420 nan 0.000 0.269 124 P C 0.184 177.477 177.300 -0.011 0.000 1.211 124 P CA -0.042 63.052 63.100 -0.010 0.000 0.781 124 P CB 0.321 32.017 31.700 -0.007 0.000 0.877 125 R N 0.000 120.493 120.500 -0.011 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 125 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535