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 1hdf_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVCKGVSGNP AKGEVFLYKH VNFQGDSWKV TGNVYDFRSV SGLNDVVSSV DATA SEQUENCE KVGPNTKAFI FKDDRFNGNF IRLEESSQVT DLTTRNLNDA ISSXIVATFE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 V N 0.078 119.986 119.914 -0.010 0.000 2.769 2 V HA 0.748 4.870 4.120 0.003 0.000 0.312 2 V C -0.673 175.447 176.094 0.044 0.000 1.061 2 V CA -0.461 61.840 62.300 0.003 0.000 0.931 2 V CB 1.460 33.239 31.823 -0.074 0.000 1.010 2 V HN 1.196 nan 8.190 nan 0.000 0.433 3 C N 3.464 122.810 119.300 0.078 0.000 2.535 3 C HA 0.552 5.014 4.460 0.003 0.000 0.319 3 C C -0.164 174.834 174.990 0.013 0.000 1.171 3 C CA -1.148 57.893 59.018 0.040 0.000 1.394 3 C CB 1.653 29.390 27.740 -0.005 0.000 1.990 3 C HN 0.857 nan 8.230 nan 0.000 0.466 4 K N 1.732 122.102 120.400 -0.050 0.000 2.297 4 K HA 0.539 4.861 4.320 0.003 0.000 0.286 4 K C 0.384 176.778 176.600 -0.345 0.000 1.053 4 K CA 1.115 57.230 56.287 -0.286 0.000 0.940 4 K CB 0.123 32.498 32.500 -0.208 0.000 1.019 4 K HN 1.343 nan 8.250 nan 0.000 0.475 5 G N 2.333 110.830 108.800 -0.506 0.000 3.405 5 G HA2 -0.059 3.903 3.960 0.003 0.000 0.676 5 G HA3 -0.059 3.903 3.960 0.003 0.000 0.676 5 G C -0.488 174.183 174.900 -0.381 0.000 1.039 5 G CA -0.321 44.535 45.100 -0.407 0.000 0.855 5 G HN 0.969 nan 8.290 nan 0.000 0.443 6 V N -0.737 118.891 119.914 -0.476 0.000 3.204 6 V HA 1.024 5.146 4.120 0.003 0.000 0.316 6 V C 0.370 176.247 176.094 -0.362 0.000 1.160 6 V CA -0.194 61.743 62.300 -0.605 0.000 1.044 6 V CB 2.031 33.050 31.823 -1.339 0.000 1.136 6 V HN 2.172 nan 8.190 nan 0.000 0.455 7 S N -0.822 114.705 115.700 -0.288 0.000 2.543 7 S HA 0.731 5.203 4.470 0.003 0.000 0.274 7 S C -0.062 174.603 174.600 0.109 0.000 1.149 7 S CA 0.858 59.029 58.200 -0.048 0.000 0.866 7 S CB 0.951 64.128 63.200 -0.037 0.000 1.111 7 S HN 2.946 nan 8.310 nan 0.000 0.457 8 G N 4.102 112.988 108.800 0.144 0.000 2.525 8 G HA2 -0.173 3.788 3.960 0.003 0.000 0.248 8 G HA3 -0.173 3.788 3.960 0.003 0.000 0.248 8 G C -1.021 174.052 174.900 0.288 0.000 1.238 8 G CA -0.084 45.117 45.100 0.168 0.000 0.926 8 G HN 0.893 nan 8.290 nan 0.000 0.574 9 N N 1.414 120.222 118.700 0.180 0.000 2.335 9 N HA 0.634 5.376 4.740 0.003 0.000 0.304 9 N C -2.795 172.552 175.510 -0.271 0.000 1.135 9 N CA -1.066 51.983 53.050 -0.002 0.000 0.817 9 N CB 1.644 40.080 38.487 -0.086 0.000 1.294 9 N HN 0.333 nan 8.380 nan 0.000 0.497 10 P HA 0.141 nan 4.420 nan 0.000 0.266 10 P C -0.804 176.258 177.300 -0.398 0.000 1.195 10 P CA -0.113 62.380 63.100 -1.011 0.000 0.768 10 P CB 0.483 31.576 31.700 -1.013 0.000 0.838 11 A N 2.581 125.248 122.820 -0.255 0.000 2.248 11 A HA 0.412 4.734 4.320 0.003 0.000 0.316 11 A C 0.082 177.584 177.584 -0.137 0.000 1.101 11 A CA -0.820 51.133 52.037 -0.139 0.000 0.875 11 A CB 0.279 19.239 19.000 -0.067 0.000 1.207 11 A HN 0.526 nan 8.150 nan 0.000 0.504 12 K N -0.224 120.107 120.400 -0.116 0.000 2.530 12 K HA 0.224 4.546 4.320 0.003 0.000 0.280 12 K C 1.030 177.572 176.600 -0.096 0.000 1.004 12 K CA 1.362 57.573 56.287 -0.126 0.000 1.071 12 K CB -0.351 32.072 32.500 -0.128 0.000 0.876 12 K HN 1.809 nan 8.250 nan 0.000 0.487 13 G N 2.760 111.504 108.800 -0.095 0.000 2.159 13 G HA2 -0.255 3.706 3.960 0.003 0.000 0.256 13 G HA3 -0.255 3.706 3.960 0.003 0.000 0.256 13 G C -0.509 174.378 174.900 -0.022 0.000 0.977 13 G CA 0.475 45.548 45.100 -0.046 0.000 0.652 13 G HN 0.680 nan 8.290 nan 0.000 0.531 14 E N -0.890 119.275 120.200 -0.059 0.000 2.244 14 E HA 0.693 5.045 4.350 0.003 0.000 0.266 14 E C -0.803 175.749 176.600 -0.080 0.000 0.914 14 E CA -1.023 55.352 56.400 -0.042 0.000 0.794 14 E CB 3.015 32.672 29.700 -0.071 0.000 1.210 14 E HN 0.139 nan 8.360 nan 0.000 0.414 15 V N 2.679 122.615 119.914 0.036 0.000 2.686 15 V HA 0.337 4.458 4.120 0.003 0.000 0.306 15 V C -1.311 174.968 176.094 0.308 0.000 1.065 15 V CA -0.823 61.526 62.300 0.083 0.000 0.894 15 V CB 1.244 33.145 31.823 0.130 0.000 1.004 15 V HN 0.539 nan 8.190 nan 0.000 0.424 16 F N 5.075 125.055 119.950 0.051 0.000 2.404 16 F HA 0.631 5.163 4.527 0.009 0.000 0.354 16 F C 0.029 175.810 175.800 -0.032 0.000 1.122 16 F CA -1.505 56.461 58.000 -0.058 0.000 1.080 16 F CB 1.376 40.356 39.000 -0.033 0.000 1.131 16 F HN 0.179 nan 8.300 nan 0.000 0.471 17 L N 5.004 126.258 121.223 0.051 0.000 2.313 17 L HA 0.475 4.817 4.340 0.003 0.000 0.283 17 L C -1.209 175.680 176.870 0.032 0.000 1.013 17 L CA -0.911 54.040 54.840 0.185 0.000 0.816 17 L CB 1.433 43.637 42.059 0.241 0.000 1.236 17 L HN 0.411 nan 8.230 nan 0.000 0.419 18 Y N 1.174 121.675 120.300 0.336 0.000 2.393 18 Y HA 0.269 4.819 4.550 0.002 0.000 0.341 18 Y C 0.840 176.898 175.900 0.264 0.000 0.988 18 Y CA -0.966 57.286 58.100 0.252 0.000 1.078 18 Y CB 1.943 40.541 38.460 0.229 0.000 1.203 18 Y HN 0.483 nan 8.280 nan 0.000 0.453 19 K N 1.055 121.664 120.400 0.347 0.000 2.097 19 K HA -0.041 4.281 4.320 0.003 0.000 0.205 19 K C -0.369 176.466 176.600 0.392 0.000 1.050 19 K CA 1.191 57.672 56.287 0.323 0.000 0.938 19 K CB 0.060 32.661 32.500 0.169 0.000 0.718 19 K HN 0.793 nan 8.250 nan 0.000 0.442 20 H N -0.803 118.369 119.070 0.170 0.000 2.595 20 H HA 0.225 4.783 4.556 0.003 0.000 0.346 20 H C -0.349 174.996 175.328 0.029 0.000 1.181 20 H CA -1.207 54.891 56.048 0.083 0.000 1.242 20 H CB 1.647 31.438 29.762 0.048 0.000 1.652 20 H HN -0.069 nan 8.280 nan 0.000 0.548 21 V N -0.182 119.782 119.914 0.083 0.000 3.237 21 V HA -0.009 4.112 4.120 0.003 0.000 0.305 21 V C 0.551 176.499 176.094 -0.244 0.000 1.096 21 V CA -0.940 61.305 62.300 -0.091 0.000 1.130 21 V CB 0.454 32.217 31.823 -0.101 0.000 1.048 21 V HN 1.055 nan 8.190 nan 0.000 0.484 22 N N 0.934 119.289 118.700 -0.575 0.000 2.747 22 N HA -0.254 4.488 4.740 0.003 0.000 0.249 22 N C -0.112 174.884 175.510 -0.857 0.000 1.107 22 N CA 1.273 53.806 53.050 -0.862 0.000 0.707 22 N CB -1.577 36.698 38.487 -0.355 0.000 1.054 22 N HN 1.219 nan 8.380 nan 0.000 0.555 23 F N -2.454 117.311 119.950 -0.308 0.000 3.091 23 F HA -0.284 4.247 4.527 0.006 0.000 0.288 23 F C 0.791 176.402 175.800 -0.316 0.000 0.907 23 F CA 0.675 58.183 58.000 -0.820 0.000 1.028 23 F CB -2.118 36.239 39.000 -1.071 0.000 1.022 23 F HN 0.181 nan 8.300 nan 0.000 0.665 24 Q N 0.236 120.056 119.800 0.034 0.000 2.333 24 Q HA 0.784 5.126 4.340 0.003 0.000 0.266 24 Q C 1.047 177.070 176.000 0.038 0.000 1.053 24 Q CA -0.064 55.794 55.803 0.091 0.000 0.890 24 Q CB 1.826 30.621 28.738 0.095 0.000 1.337 24 Q HN 0.590 nan 8.270 nan 0.000 0.474 25 G N 1.074 109.799 108.800 -0.126 0.000 2.642 25 G HA2 -0.198 3.764 3.960 0.003 0.000 0.231 25 G HA3 -0.198 3.764 3.960 0.003 0.000 0.231 25 G C -0.854 173.882 174.900 -0.274 0.000 1.338 25 G CA -0.418 44.438 45.100 -0.407 0.000 0.883 25 G HN 0.605 nan 8.290 nan 0.000 0.570 26 D N 0.870 121.052 120.400 -0.365 0.000 2.472 26 D HA 0.445 5.087 4.640 0.003 0.000 0.237 26 D C 0.919 176.826 176.300 -0.655 0.000 1.141 26 D CA 1.404 55.076 54.000 -0.546 0.000 0.875 26 D CB 1.074 41.504 40.800 -0.618 0.000 1.192 26 D HN 1.033 nan 8.370 nan 0.000 0.450 27 S N 1.322 116.483 115.700 -0.898 0.000 2.595 27 S HA 0.708 5.180 4.470 0.003 0.000 0.281 27 S C -1.203 172.862 174.600 -0.891 0.000 1.117 27 S CA -1.044 56.703 58.200 -0.755 0.000 0.873 27 S CB 2.171 64.980 63.200 -0.653 0.000 1.108 27 S HN 0.519 nan 8.310 nan 0.000 0.477 28 W N 0.793 121.867 121.300 -0.377 0.000 3.129 28 W HA 0.459 5.120 4.660 0.001 0.000 0.333 28 W C -0.602 175.768 176.519 -0.247 0.000 1.141 28 W CA -0.707 56.471 57.345 -0.278 0.000 1.224 28 W CB 2.501 31.831 29.460 -0.217 0.000 1.393 28 W HN 0.810 nan 8.180 nan 0.000 0.499 29 K N 2.278 122.697 120.400 0.031 0.000 2.240 29 K HA 0.573 4.895 4.320 0.003 0.000 0.271 29 K C -1.232 175.456 176.600 0.148 0.000 1.018 29 K CA -0.226 56.148 56.287 0.145 0.000 0.874 29 K CB 1.312 33.882 32.500 0.117 0.000 1.098 29 K HN 0.255 nan 8.250 nan 0.000 0.458 30 V N 3.242 123.254 119.914 0.165 0.000 2.680 30 V HA 0.496 4.618 4.120 0.003 0.000 0.309 30 V C -0.243 175.910 176.094 0.098 0.000 1.052 30 V CA -0.706 61.649 62.300 0.093 0.000 0.908 30 V CB 1.843 33.700 31.823 0.057 0.000 1.001 30 V HN 1.032 nan 8.190 nan 0.000 0.431 31 T N 0.201 114.800 114.554 0.074 0.000 2.906 31 T HA 0.852 5.204 4.350 0.003 0.000 0.295 31 T C 0.227 174.970 174.700 0.072 0.000 1.075 31 T CA 0.107 62.247 62.100 0.067 0.000 1.005 31 T CB 1.641 70.540 68.868 0.052 0.000 1.136 31 T HN 2.030 nan 8.240 nan 0.000 0.498 32 G N 2.010 110.855 108.800 0.075 0.000 2.641 32 G HA2 -0.145 3.817 3.960 0.003 0.000 0.254 32 G HA3 -0.145 3.817 3.960 0.003 0.000 0.254 32 G C -0.829 174.143 174.900 0.121 0.000 1.315 32 G CA -0.288 44.862 45.100 0.084 0.000 0.907 32 G HN 1.078 nan 8.290 nan 0.000 0.572 33 N N -0.995 117.788 118.700 0.138 0.000 2.430 33 N HA 0.628 5.370 4.740 0.003 0.000 0.298 33 N C -0.626 175.022 175.510 0.229 0.000 1.130 33 N CA -0.354 52.825 53.050 0.214 0.000 0.894 33 N CB 2.015 40.630 38.487 0.212 0.000 1.209 33 N HN 0.663 nan 8.380 nan 0.000 0.503 34 V N 2.576 122.676 119.914 0.310 0.000 2.462 34 V HA 0.120 4.242 4.120 0.003 0.000 0.288 34 V C -0.181 176.035 176.094 0.204 0.000 1.020 34 V CA -0.674 61.730 62.300 0.173 0.000 0.857 34 V CB 0.579 32.489 31.823 0.144 0.000 1.013 34 V HN 0.747 nan 8.190 nan 0.000 0.431 35 Y N 0.949 121.273 120.300 0.041 0.000 2.546 35 Y HA 0.454 5.005 4.550 0.002 0.000 0.287 35 Y C 0.479 176.188 175.900 -0.318 0.000 1.158 35 Y CA -0.176 57.670 58.100 -0.423 0.000 1.307 35 Y CB 0.314 38.499 38.460 -0.458 0.000 1.036 35 Y HN 0.510 nan 8.280 nan 0.000 0.532 36 D N -0.249 119.974 120.400 -0.295 0.000 2.318 36 D HA 0.090 4.731 4.640 0.003 0.000 0.233 36 D C -0.302 176.000 176.300 0.002 0.000 1.348 36 D CA -0.574 53.347 54.000 -0.131 0.000 0.983 36 D CB -0.046 40.667 40.800 -0.146 0.000 1.416 36 D HN -0.003 nan 8.370 nan 0.000 0.558 37 F N 1.802 121.641 119.950 -0.184 0.000 2.373 37 F HA -0.041 4.487 4.527 0.001 0.000 0.300 37 F C 2.225 177.913 175.800 -0.187 0.000 1.080 37 F CA 0.808 58.695 58.000 -0.188 0.000 1.417 37 F CB -0.181 38.725 39.000 -0.156 0.000 1.070 37 F HN 0.312 nan 8.300 nan 0.000 0.546 38 R N -0.485 120.030 120.500 0.026 0.000 2.280 38 R HA -0.076 4.266 4.340 0.003 0.000 0.207 38 R C 2.168 178.427 176.300 -0.068 0.000 1.043 38 R CA 1.148 57.233 56.100 -0.026 0.000 1.006 38 R CB -0.557 29.734 30.300 -0.015 0.000 0.885 38 R HN 0.315 nan 8.270 nan 0.000 0.467 39 S N -0.276 115.359 115.700 -0.108 0.000 2.515 39 S HA 0.017 4.489 4.470 0.003 0.000 0.231 39 S C 0.817 175.341 174.600 -0.126 0.000 0.987 39 S CA 0.008 58.135 58.200 -0.122 0.000 0.936 39 S CB 0.230 63.324 63.200 -0.176 0.000 0.766 39 S HN -0.067 nan 8.310 nan 0.000 0.528 40 V N 2.247 122.059 119.914 -0.170 0.000 2.334 40 V HA 0.407 4.529 4.120 0.003 0.000 0.281 40 V C 0.337 176.343 176.094 -0.147 0.000 1.016 40 V CA -0.769 61.413 62.300 -0.197 0.000 0.832 40 V CB 1.086 32.669 31.823 -0.400 0.000 0.999 40 V HN 0.379 nan 8.190 nan 0.000 0.439 41 S N 4.181 119.853 115.700 -0.047 0.000 2.626 41 S HA 0.291 4.763 4.470 0.003 0.000 0.303 41 S C 1.456 176.079 174.600 0.038 0.000 1.256 41 S CA 1.073 59.276 58.200 0.004 0.000 1.069 41 S CB -0.120 63.104 63.200 0.040 0.000 0.807 41 S HN 1.915 nan 8.310 nan 0.000 0.500 42 G N 3.906 112.722 108.800 0.026 0.000 2.166 42 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 42 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 42 G C 0.528 175.409 174.900 -0.032 0.000 0.986 42 G CA 0.535 45.678 45.100 0.071 0.000 0.683 42 G HN 0.701 nan 8.290 nan 0.000 0.527 43 L N -0.167 120.885 121.223 -0.285 0.000 2.168 43 L HA 0.215 4.557 4.340 0.003 0.000 0.203 43 L C 1.545 178.290 176.870 -0.207 0.000 1.078 43 L CA 0.460 54.904 54.840 -0.661 0.000 0.780 43 L CB -0.205 41.263 42.059 -0.985 0.000 0.939 43 L HN 0.443 nan 8.230 nan 0.000 0.451 44 N N 1.319 119.997 118.700 -0.037 0.000 2.359 44 N HA -0.153 4.589 4.740 0.003 0.000 0.261 44 N C -0.492 175.061 175.510 0.072 0.000 1.267 44 N CA 0.450 53.559 53.050 0.097 0.000 0.864 44 N CB 0.312 38.836 38.487 0.062 0.000 1.063 44 N HN 0.232 nan 8.380 nan 0.000 0.474 45 D N 1.449 121.901 120.400 0.087 0.000 2.911 45 D HA -0.152 4.490 4.640 0.003 0.000 0.227 45 D C 0.907 177.262 176.300 0.092 0.000 1.164 45 D CA 1.074 55.117 54.000 0.070 0.000 0.782 45 D CB -1.263 39.565 40.800 0.047 0.000 1.094 45 D HN 0.464 nan 8.370 nan 0.000 0.425 46 V N -4.629 115.356 119.914 0.118 0.000 3.548 46 V HA 0.228 4.350 4.120 0.003 0.000 0.279 46 V C 0.908 177.127 176.094 0.208 0.000 1.446 46 V CA -0.268 62.127 62.300 0.158 0.000 1.023 46 V CB 0.866 32.799 31.823 0.184 0.000 0.820 46 V HN -0.039 nan 8.190 nan 0.000 0.438 47 V N 2.341 122.379 119.914 0.206 0.000 2.585 47 V HA 0.251 4.373 4.120 0.003 0.000 0.296 47 V C 1.335 177.560 176.094 0.219 0.000 1.035 47 V CA 1.470 63.923 62.300 0.254 0.000 1.084 47 V CB 0.812 32.798 31.823 0.272 0.000 0.953 47 V HN 0.575 nan 8.190 nan 0.000 0.483 48 S N 1.667 117.512 115.700 0.241 0.000 2.593 48 S HA 0.171 4.643 4.470 0.003 0.000 0.235 48 S C 0.452 175.142 174.600 0.150 0.000 1.059 48 S CA 0.233 58.535 58.200 0.171 0.000 0.953 48 S CB 0.620 63.912 63.200 0.153 0.000 0.897 48 S HN 0.905 nan 8.310 nan 0.000 0.507 49 S N 0.596 116.439 115.700 0.238 0.000 2.564 49 S HA 0.851 5.323 4.470 0.003 0.000 0.274 49 S C -1.055 173.841 174.600 0.493 0.000 1.124 49 S CA -0.695 57.646 58.200 0.236 0.000 0.869 49 S CB 2.096 65.272 63.200 -0.040 0.000 1.105 49 S HN -0.010 nan 8.310 nan 0.000 0.472 50 V N 0.945 121.151 119.914 0.488 0.000 3.049 50 V HA 0.656 4.778 4.120 0.003 0.000 0.309 50 V C -0.907 175.439 176.094 0.420 0.000 1.148 50 V CA -0.851 61.742 62.300 0.489 0.000 0.990 50 V CB 2.204 34.209 31.823 0.303 0.000 1.039 50 V HN 0.975 nan 8.190 nan 0.000 0.430 51 K N 1.590 122.201 120.400 0.351 0.000 2.443 51 K HA 0.787 5.109 4.320 0.003 0.000 0.252 51 K C -1.704 174.909 176.600 0.021 0.000 0.933 51 K CA -0.636 55.726 56.287 0.125 0.000 0.792 51 K CB 2.618 35.158 32.500 0.067 0.000 1.185 51 K HN 0.455 nan 8.250 nan 0.000 0.425 52 V N 1.789 121.681 119.914 -0.037 0.000 2.495 52 V HA 0.441 4.563 4.120 0.003 0.000 0.298 52 V C 0.662 176.679 176.094 -0.128 0.000 1.031 52 V CA -0.903 61.357 62.300 -0.067 0.000 0.871 52 V CB 1.667 33.474 31.823 -0.026 0.000 0.988 52 V HN 0.940 nan 8.190 nan 0.000 0.432 53 G N 4.533 113.233 108.800 -0.168 0.000 2.651 53 G HA2 0.447 4.408 3.960 0.003 0.000 0.260 53 G HA3 0.447 4.408 3.960 0.003 0.000 0.260 53 G C -2.424 172.393 174.900 -0.139 0.000 1.216 53 G CA -1.031 43.960 45.100 -0.182 0.000 0.913 53 G HN 0.576 nan 8.290 nan 0.000 0.535 54 P HA -0.007 nan 4.420 nan 0.000 0.270 54 P C -0.159 177.001 177.300 -0.235 0.000 1.223 54 P CA 0.044 63.063 63.100 -0.135 0.000 0.785 54 P CB 0.378 32.011 31.700 -0.112 0.000 0.923 55 N N -1.259 117.244 118.700 -0.328 0.000 2.707 55 N HA -0.130 4.612 4.740 0.003 0.000 0.253 55 N C -0.823 174.154 175.510 -0.888 0.000 0.998 55 N CA 0.653 53.142 53.050 -0.934 0.000 0.751 55 N CB -1.084 36.953 38.487 -0.751 0.000 0.920 55 N HN 0.517 nan 8.380 nan 0.000 0.539 56 T N -0.025 114.304 114.554 -0.374 0.000 2.993 56 T HA 0.444 4.796 4.350 0.003 0.000 0.312 56 T C -0.504 174.237 174.700 0.067 0.000 1.115 56 T CA -0.656 61.368 62.100 -0.126 0.000 1.027 56 T CB 2.586 71.390 68.868 -0.106 0.000 1.116 56 T HN -0.012 nan 8.240 nan 0.000 0.464 57 K N 1.425 121.912 120.400 0.145 0.000 2.259 57 K HA 0.876 5.198 4.320 0.003 0.000 0.252 57 K C -1.076 175.532 176.600 0.012 0.000 0.936 57 K CA -0.524 55.810 56.287 0.077 0.000 0.810 57 K CB 1.845 34.466 32.500 0.201 0.000 1.143 57 K HN 0.782 nan 8.250 nan 0.000 0.427 58 A N 2.821 125.523 122.820 -0.197 0.000 2.386 58 A HA 0.806 5.128 4.320 0.003 0.000 0.311 58 A C -1.581 175.780 177.584 -0.371 0.000 1.068 58 A CA -0.588 51.401 52.037 -0.080 0.000 0.743 58 A CB 0.534 19.546 19.000 0.019 0.000 1.258 58 A HN 0.533 nan 8.150 nan 0.000 0.429 59 F N 2.046 122.091 119.950 0.159 0.000 2.499 59 F HA 0.496 5.023 4.527 -0.001 0.000 0.333 59 F C 0.127 175.997 175.800 0.116 0.000 1.138 59 F CA -0.550 57.510 58.000 0.100 0.000 0.945 59 F CB 1.776 40.862 39.000 0.144 0.000 1.181 59 F HN 0.549 nan 8.300 nan 0.000 0.435 60 I N 0.515 121.121 120.570 0.059 0.000 2.354 60 I HA 0.668 4.839 4.170 0.003 0.000 0.292 60 I C -1.458 174.598 176.117 -0.100 0.000 0.989 60 I CA -0.603 60.755 61.300 0.097 0.000 1.188 60 I CB 1.234 39.290 38.000 0.093 0.000 1.342 60 I HN 0.212 nan 8.210 nan 0.000 0.457 61 F N 4.060 124.063 119.950 0.089 0.000 2.492 61 F HA 0.468 4.996 4.527 0.001 0.000 0.327 61 F C 1.263 177.045 175.800 -0.029 0.000 1.079 61 F CA -0.996 57.061 58.000 0.095 0.000 0.967 61 F CB 1.857 40.896 39.000 0.065 0.000 1.169 61 F HN 0.569 nan 8.300 nan 0.000 0.472 62 K N 0.002 120.512 120.400 0.183 0.000 2.155 62 K HA -0.045 4.277 4.320 0.003 0.000 0.203 62 K C -0.329 176.292 176.600 0.035 0.000 1.052 62 K CA 1.166 57.498 56.287 0.076 0.000 0.948 62 K CB 0.129 32.678 32.500 0.081 0.000 0.728 62 K HN 0.585 nan 8.250 nan 0.000 0.448 63 D N 0.860 121.301 120.400 0.068 0.000 2.392 63 D HA 0.046 4.687 4.640 0.003 0.000 0.246 63 D C -0.661 175.586 176.300 -0.087 0.000 1.013 63 D CA -0.532 53.464 54.000 -0.008 0.000 0.993 63 D CB 0.982 41.788 40.800 0.009 0.000 1.219 63 D HN 0.250 nan 8.370 nan 0.000 0.538 64 D N -1.139 119.185 120.400 -0.127 0.000 2.384 64 D HA 0.062 4.704 4.640 0.003 0.000 0.244 64 D C -0.158 175.943 176.300 -0.331 0.000 1.251 64 D CA -0.290 53.585 54.000 -0.209 0.000 0.961 64 D CB 0.844 41.573 40.800 -0.118 0.000 1.116 64 D HN 0.387 nan 8.370 nan 0.000 0.484 65 R N -1.057 119.117 120.500 -0.543 0.000 3.627 65 R HA -0.224 4.118 4.340 0.003 0.000 0.281 65 R C -0.352 175.409 176.300 -0.898 0.000 1.140 65 R CA 0.602 56.221 56.100 -0.801 0.000 0.761 65 R CB -2.312 27.768 30.300 -0.367 0.000 1.181 65 R HN 0.521 nan 8.270 nan 0.000 0.472 66 F N -2.911 116.712 119.950 -0.545 0.000 3.091 66 F HA -0.325 4.206 4.527 0.006 0.000 0.288 66 F C 0.507 175.954 175.800 -0.588 0.000 0.907 66 F CA 0.556 57.789 58.000 -1.279 0.000 1.028 66 F CB -1.914 36.256 39.000 -1.383 0.000 1.022 66 F HN 0.230 nan 8.300 nan 0.000 0.665 67 N N 0.340 118.972 118.700 -0.114 0.000 2.518 67 N HA 0.739 5.481 4.740 0.003 0.000 0.284 67 N C 0.809 176.457 175.510 0.230 0.000 1.230 67 N CA 0.327 53.419 53.050 0.070 0.000 0.941 67 N CB 1.486 39.973 38.487 0.000 0.000 1.219 67 N HN 0.526 nan 8.380 nan 0.000 0.560 68 G N 0.726 109.653 108.800 0.212 0.000 2.796 68 G HA2 -0.282 3.680 3.960 0.003 0.000 0.226 68 G HA3 -0.282 3.680 3.960 0.003 0.000 0.226 68 G C -0.148 174.953 174.900 0.335 0.000 1.381 68 G CA -0.359 44.871 45.100 0.217 0.000 0.867 68 G HN 0.800 nan 8.290 nan 0.000 0.552 69 N N -0.089 118.743 118.700 0.220 0.000 2.441 69 N HA 0.554 5.296 4.740 0.003 0.000 0.251 69 N C -0.136 175.507 175.510 0.222 0.000 1.242 69 N CA 1.086 54.235 53.050 0.165 0.000 0.898 69 N CB 0.006 38.522 38.487 0.049 0.000 1.100 69 N HN 1.251 nan 8.380 nan 0.000 0.443 70 F N 1.046 120.940 119.950 -0.092 0.000 2.713 70 F HA 0.634 5.162 4.527 0.002 0.000 0.311 70 F C -1.296 174.388 175.800 -0.192 0.000 1.141 70 F CA -1.330 56.503 58.000 -0.277 0.000 0.939 70 F CB 0.696 39.231 39.000 -0.775 0.000 1.325 70 F HN 0.399 nan 8.300 nan 0.000 0.453 71 I N -0.446 120.048 120.570 -0.128 0.000 2.994 71 I HA 0.672 4.843 4.170 0.003 0.000 0.306 71 I C -1.337 174.747 176.117 -0.055 0.000 1.195 71 I CA -1.267 59.945 61.300 -0.147 0.000 1.001 71 I CB 2.432 40.357 38.000 -0.124 0.000 1.244 71 I HN 0.979 nan 8.210 nan 0.000 0.437 72 R N 4.024 124.453 120.500 -0.118 0.000 2.368 72 R HA 0.711 5.053 4.340 0.003 0.000 0.302 72 R C -1.774 174.354 176.300 -0.288 0.000 1.002 72 R CA -0.613 55.255 56.100 -0.386 0.000 0.929 72 R CB 1.321 31.459 30.300 -0.269 0.000 1.073 72 R HN 0.791 nan 8.270 nan 0.000 0.464 73 L N 4.265 125.279 121.223 -0.348 0.000 2.325 73 L HA 0.365 4.707 4.340 0.003 0.000 0.281 73 L C 0.067 176.849 176.870 -0.147 0.000 1.004 73 L CA -0.981 53.758 54.840 -0.167 0.000 0.823 73 L CB 1.834 43.839 42.059 -0.091 0.000 1.236 73 L HN 0.635 nan 8.230 nan 0.000 0.415 74 E N 3.063 123.218 120.200 -0.074 0.000 2.392 74 E HA 0.060 4.412 4.350 0.003 0.000 0.259 74 E C -0.109 176.495 176.600 0.007 0.000 1.108 74 E CA -0.404 55.984 56.400 -0.020 0.000 0.916 74 E CB 0.693 30.392 29.700 -0.002 0.000 0.989 74 E HN 0.466 nan 8.360 nan 0.000 0.432 75 E N -0.076 120.160 120.200 0.060 0.000 2.436 75 E HA -0.062 4.290 4.350 0.003 0.000 0.262 75 E C -0.318 176.283 176.600 0.002 0.000 1.063 75 E CA 0.047 56.470 56.400 0.038 0.000 0.944 75 E CB 0.191 29.948 29.700 0.095 0.000 0.950 75 E HN 0.397 nan 8.360 nan 0.000 0.444 76 S N -0.446 115.232 115.700 -0.036 0.000 3.521 76 S HA -0.200 4.272 4.470 0.003 0.000 0.362 76 S C 0.154 174.734 174.600 -0.032 0.000 1.044 76 S CA 1.165 59.336 58.200 -0.048 0.000 1.091 76 S CB -1.980 61.199 63.200 -0.035 0.000 0.908 76 S HN 0.865 nan 8.310 nan 0.000 0.473 77 S N 0.188 115.873 115.700 -0.024 0.000 2.726 77 S HA 0.850 5.322 4.470 0.003 0.000 0.308 77 S C -0.853 173.754 174.600 0.011 0.000 1.115 77 S CA -0.776 57.422 58.200 -0.002 0.000 0.965 77 S CB 2.042 65.245 63.200 0.006 0.000 1.145 77 S HN 0.554 nan 8.310 nan 0.000 0.532 78 Q N -0.410 119.423 119.800 0.056 0.000 2.479 78 Q HA 0.582 4.924 4.340 0.003 0.000 0.276 78 Q C -1.969 174.150 176.000 0.198 0.000 0.989 78 Q CA -1.018 54.867 55.803 0.137 0.000 0.864 78 Q CB 1.715 30.500 28.738 0.080 0.000 1.444 78 Q HN 0.774 nan 8.270 nan 0.000 0.388 79 V N 1.827 121.892 119.914 0.252 0.000 2.407 79 V HA 0.291 4.413 4.120 0.003 0.000 0.291 79 V C 0.906 177.081 176.094 0.135 0.000 1.018 79 V CA 0.420 62.818 62.300 0.164 0.000 0.842 79 V CB 1.369 33.256 31.823 0.108 0.000 0.996 79 V HN 1.029 nan 8.190 nan 0.000 0.426 80 T N 1.693 116.241 114.554 -0.011 0.000 2.951 80 T HA 0.014 4.366 4.350 0.003 0.000 0.268 80 T C 0.512 175.077 174.700 -0.225 0.000 1.073 80 T CA 1.238 63.130 62.100 -0.347 0.000 1.134 80 T CB -0.087 68.580 68.868 -0.335 0.000 0.884 80 T HN 0.667 nan 8.240 nan 0.000 0.479 81 D N -0.172 120.178 120.400 -0.083 0.000 2.479 81 D HA 0.272 4.914 4.640 0.003 0.000 0.246 81 D C 0.693 176.993 176.300 0.001 0.000 1.336 81 D CA -0.496 53.477 54.000 -0.045 0.000 0.967 81 D CB 1.113 41.881 40.800 -0.052 0.000 1.275 81 D HN 0.119 nan 8.370 nan 0.000 0.577 82 L N 2.255 123.497 121.223 0.030 0.000 2.353 82 L HA -0.134 4.207 4.340 0.003 0.000 0.220 82 L C 2.425 179.310 176.870 0.025 0.000 1.133 82 L CA 1.543 56.408 54.840 0.043 0.000 0.798 82 L CB -0.304 41.798 42.059 0.072 0.000 0.922 82 L HN 0.519 nan 8.230 nan 0.000 0.445 83 T N -5.167 109.396 114.554 0.015 0.000 2.803 83 T HA -0.270 4.082 4.350 0.003 0.000 0.269 83 T C 1.846 176.547 174.700 0.001 0.000 1.052 83 T CA 1.794 63.898 62.100 0.008 0.000 1.136 83 T CB -0.637 68.231 68.868 0.001 0.000 0.864 83 T HN 0.224 nan 8.240 nan 0.000 0.467 84 T N 0.898 115.451 114.554 -0.001 0.000 2.977 84 T HA -0.034 4.318 4.350 0.003 0.000 0.271 84 T C 1.411 176.108 174.700 -0.006 0.000 1.105 84 T CA 0.661 62.758 62.100 -0.005 0.000 1.116 84 T CB -0.316 68.549 68.868 -0.005 0.000 0.878 84 T HN 0.282 nan 8.240 nan 0.000 0.509 85 R N 0.801 121.299 120.500 -0.003 0.000 2.543 85 R HA 0.289 4.631 4.340 0.003 0.000 0.323 85 R C 0.536 176.829 176.300 -0.012 0.000 1.002 85 R CA -0.124 55.969 56.100 -0.011 0.000 1.106 85 R CB -1.285 29.009 30.300 -0.009 0.000 1.280 85 R HN 0.588 nan 8.270 nan 0.000 0.549 86 N N 0.978 119.675 118.700 -0.004 0.000 2.740 86 N HA -0.198 4.543 4.740 0.003 0.000 0.248 86 N C -0.692 174.822 175.510 0.006 0.000 1.062 86 N CA 0.194 53.243 53.050 -0.001 0.000 0.704 86 N CB -0.541 37.941 38.487 -0.009 0.000 0.968 86 N HN 0.230 nan 8.380 nan 0.000 0.547 87 L N 0.173 121.405 121.223 0.016 0.000 3.425 87 L HA 0.226 4.568 4.340 0.003 0.000 0.330 87 L C 0.293 177.188 176.870 0.042 0.000 1.317 87 L CA -0.350 54.506 54.840 0.027 0.000 0.940 87 L CB 0.330 42.404 42.059 0.025 0.000 1.378 87 L HN 0.234 nan 8.230 nan 0.000 0.611 88 N N 1.177 119.901 118.700 0.039 0.000 2.520 88 N HA -0.018 4.723 4.740 0.003 0.000 0.273 88 N C -0.487 175.057 175.510 0.057 0.000 1.155 88 N CA -0.156 52.925 53.050 0.053 0.000 0.967 88 N CB 0.577 39.087 38.487 0.039 0.000 1.092 88 N HN 0.164 nan 8.380 nan 0.000 0.457 89 D N 2.079 122.527 120.400 0.080 0.000 2.704 89 D HA -0.206 4.436 4.640 0.003 0.000 0.232 89 D C -0.054 176.281 176.300 0.059 0.000 1.183 89 D CA 0.963 55.011 54.000 0.081 0.000 0.647 89 D CB -0.961 39.882 40.800 0.071 0.000 1.013 89 D HN 0.658 nan 8.370 nan 0.000 0.415 90 A N -0.585 122.266 122.820 0.052 0.000 2.533 90 A HA 0.226 4.548 4.320 0.003 0.000 0.180 90 A C 0.876 178.456 177.584 -0.007 0.000 1.566 90 A CA -0.391 51.662 52.037 0.027 0.000 1.153 90 A CB 0.518 19.534 19.000 0.026 0.000 1.462 90 A HN 0.240 nan 8.150 nan 0.000 0.523 91 I N 1.599 122.160 120.570 -0.016 0.000 2.710 91 I HA 0.062 4.234 4.170 0.003 0.000 0.286 91 I C 0.865 176.764 176.117 -0.364 0.000 1.181 91 I CA 0.502 61.711 61.300 -0.152 0.000 1.430 91 I CB 1.250 39.189 38.000 -0.103 0.000 1.367 91 I HN 0.190 nan 8.210 nan 0.000 0.577 92 S N 2.442 117.818 115.700 -0.541 0.000 2.728 92 S HA 0.159 4.631 4.470 0.003 0.000 0.257 92 S C -0.005 174.150 174.600 -0.742 0.000 1.060 92 S CA -0.239 57.637 58.200 -0.541 0.000 1.126 92 S CB 0.439 63.523 63.200 -0.192 0.000 1.099 92 S HN 0.840 nan 8.310 nan 0.000 0.617 96 V N 4.864 124.924 119.914 0.243 0.000 2.349 96 V HA 0.769 4.891 4.120 0.003 0.000 0.284 96 V C 0.117 176.312 176.094 0.168 0.000 1.014 96 V CA -0.351 62.069 62.300 0.201 0.000 0.826 96 V CB 1.384 33.296 31.823 0.147 0.000 1.009 96 V HN 0.749 nan 8.190 nan 0.000 0.431 97 A N 3.708 126.655 122.820 0.210 0.000 2.350 97 A HA 0.954 5.276 4.320 0.003 0.000 0.324 97 A C 0.157 177.839 177.584 0.163 0.000 1.118 97 A CA -0.287 51.861 52.037 0.185 0.000 0.783 97 A CB 1.747 20.890 19.000 0.239 0.000 1.236 97 A HN 0.835 nan 8.150 nan 0.000 0.457 98 T N -1.209 113.409 114.554 0.107 0.000 2.927 98 T HA 0.912 5.264 4.350 0.003 0.000 0.286 98 T C -0.442 174.327 174.700 0.115 0.000 1.040 98 T CA -0.460 61.635 62.100 -0.008 0.000 1.010 98 T CB 1.170 69.987 68.868 -0.085 0.000 1.177 98 T HN 1.649 nan 8.240 nan 0.000 0.546 99 F N -2.223 117.743 119.950 0.028 0.000 2.773 99 F HA 0.769 5.298 4.527 0.003 0.000 0.314 99 F C -0.880 174.929 175.800 0.015 0.000 1.160 99 F CA -1.238 56.777 58.000 0.024 0.000 0.920 99 F CB 0.564 39.582 39.000 0.029 0.000 1.323 99 F HN 0.521 nan 8.300 nan 0.000 0.457 100 E N 0.000 120.376 120.200 0.293 0.000 2.725 100 E HA 0.000 4.352 4.350 0.003 0.000 0.291 100 E CA 0.000 56.505 56.400 0.175 0.000 0.976 100 E CB 0.000 29.767 29.700 0.111 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440