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 2ph4_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLIELTKMVF QETXGKNPVT YYTLYGcNcG VGRRGKPKDA TDRccFVHRc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWENK AIVcGEKNXP cLKELcEcDK DATA SEQUENCE AVAIcLRKNL GTYDKNYRFT MKFXLcDXKP EKc 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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 2 L N 0.968 122.228 121.223 0.061 0.000 2.043 2 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 2 L C 2.341 179.239 176.870 0.047 0.000 1.075 2 L CA 1.805 56.694 54.840 0.083 0.000 0.752 2 L CB -0.689 41.413 42.059 0.072 0.000 0.891 2 L HN 0.673 nan 8.230 nan 0.000 0.432 3 I N -0.495 120.077 120.570 0.005 0.000 2.091 3 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 3 I C 2.361 178.483 176.117 0.009 0.000 1.061 3 I CA 1.671 62.968 61.300 -0.006 0.000 1.317 3 I CB -0.464 37.516 38.000 -0.034 0.000 1.031 3 I HN 0.251 nan 8.210 nan 0.000 0.401 4 E N 0.692 120.872 120.200 -0.033 0.000 2.110 4 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 4 E C 1.972 178.617 176.600 0.075 0.000 0.988 4 E CA 1.074 57.497 56.400 0.038 0.000 0.804 4 E CB -0.203 29.352 29.700 -0.243 0.000 0.745 4 E HN 0.358 nan 8.360 nan 0.000 0.458 5 L N 0.460 121.736 121.223 0.087 0.000 2.027 5 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 5 L C 1.986 178.879 176.870 0.038 0.000 1.074 5 L CA 1.947 56.843 54.840 0.094 0.000 0.745 5 L CB -0.865 41.300 42.059 0.177 0.000 0.898 5 L HN 0.011 nan 8.230 nan 0.000 0.433 6 T N -0.257 114.331 114.554 0.057 0.000 2.746 6 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 6 T C 1.882 176.630 174.700 0.079 0.000 1.039 6 T CA 1.768 63.906 62.100 0.063 0.000 1.142 6 T CB -0.211 68.690 68.868 0.056 0.000 0.866 6 T HN 0.338 nan 8.240 nan 0.000 0.444 7 K N 0.648 121.095 120.400 0.078 0.000 2.009 7 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 7 K C 2.434 179.086 176.600 0.087 0.000 1.049 7 K CA 1.371 57.723 56.287 0.109 0.000 0.929 7 K CB -0.218 32.367 32.500 0.142 0.000 0.714 7 K HN 0.294 nan 8.250 nan 0.000 0.440 8 M N 0.310 119.928 119.600 0.030 0.000 2.080 8 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 8 M C 2.199 178.458 176.300 -0.068 0.000 1.068 8 M CA 1.481 56.741 55.300 -0.066 0.000 1.109 8 M CB -0.295 32.210 32.600 -0.158 0.000 1.342 8 M HN 0.014 nan 8.290 nan 0.000 0.405 9 V N 0.185 120.069 119.914 -0.050 0.000 2.287 9 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 9 V C 2.160 178.240 176.094 -0.023 0.000 1.053 9 V CA 2.078 64.336 62.300 -0.069 0.000 1.027 9 V CB -0.922 30.846 31.823 -0.092 0.000 0.646 9 V HN 0.379 nan 8.190 nan 0.000 0.447 10 F N 1.085 120.990 119.950 -0.075 0.000 2.063 10 F HA -0.301 4.226 4.527 0.001 0.000 0.298 10 F C 2.541 178.247 175.800 -0.157 0.000 1.109 10 F CA 2.286 60.222 58.000 -0.105 0.000 1.212 10 F CB -0.580 38.354 39.000 -0.110 0.000 0.973 10 F HN 0.170 nan 8.300 nan 0.000 0.480 11 Q N -0.263 119.300 119.800 -0.396 0.000 2.096 11 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 11 Q C 2.219 177.961 176.000 -0.430 0.000 0.982 11 Q CA 1.902 57.285 55.803 -0.701 0.000 0.850 11 Q CB -0.274 27.884 28.738 -0.966 0.000 0.901 11 Q HN 0.510 nan 8.270 nan 0.000 0.422 12 E N 0.246 120.344 120.200 -0.170 0.000 2.046 12 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 12 E C 1.353 177.885 176.600 -0.113 0.000 0.982 12 E CA 1.266 57.659 56.400 -0.013 0.000 0.800 12 E CB -0.232 29.477 29.700 0.016 0.000 0.756 12 E HN 0.438 nan 8.360 nan 0.000 0.449 16 K N 0.821 121.061 120.400 -0.267 0.000 2.203 16 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 16 K C -0.369 176.181 176.600 -0.083 0.000 0.944 16 K CA -0.964 55.085 56.287 -0.397 0.000 0.829 16 K CB 1.857 33.684 32.500 -1.122 0.000 1.125 16 K HN 0.224 nan 8.250 nan 0.000 0.430 17 N N 2.981 121.613 118.700 -0.113 0.000 2.417 17 N HA -0.033 4.707 4.740 -0.000 0.000 0.272 17 N C -1.747 173.791 175.510 0.047 0.000 1.304 17 N CA -1.049 52.010 53.050 0.015 0.000 0.906 17 N CB 0.647 39.145 38.487 0.019 0.000 1.135 17 N HN 0.118 nan 8.380 nan 0.000 0.483 18 P HA -0.090 nan 4.420 nan 0.000 0.222 18 P C 1.125 178.562 177.300 0.228 0.000 1.153 18 P CA 0.374 63.645 63.100 0.285 0.000 0.798 18 P CB 0.391 32.236 31.700 0.241 0.000 0.796 19 V N -0.248 119.744 119.914 0.131 0.000 2.453 19 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 19 V C 2.581 178.735 176.094 0.101 0.000 1.048 19 V CA 2.579 64.943 62.300 0.106 0.000 1.049 19 V CB -1.525 30.334 31.823 0.060 0.000 0.672 19 V HN 0.287 nan 8.190 nan 0.000 0.457 20 T N -2.834 111.780 114.554 0.099 0.000 3.009 20 T HA -0.126 4.224 4.350 -0.000 0.000 0.258 20 T C 1.818 176.556 174.700 0.063 0.000 1.063 20 T CA 0.922 63.074 62.100 0.087 0.000 1.139 20 T CB -0.427 68.497 68.868 0.092 0.000 0.890 20 T HN 0.456 nan 8.240 nan 0.000 0.471 21 Y N 0.218 120.373 120.300 -0.241 0.000 2.242 21 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 21 Y C 1.192 176.792 175.900 -0.500 0.000 1.137 21 Y CA 1.093 58.829 58.100 -0.607 0.000 1.181 21 Y CB 0.186 37.850 38.460 -1.327 0.000 0.989 21 Y HN 0.311 nan 8.280 nan 0.000 0.527 22 Y N -3.281 117.177 120.300 0.265 0.000 2.675 22 Y HA 0.177 4.727 4.550 0.000 0.000 0.248 22 Y C 1.667 177.666 175.900 0.165 0.000 1.161 22 Y CA -0.484 57.739 58.100 0.206 0.000 1.203 22 Y CB -0.296 38.240 38.460 0.127 0.000 1.262 22 Y HN -0.150 nan 8.280 nan 0.000 0.544 23 T N 0.558 115.256 114.554 0.239 0.000 2.770 23 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 23 T C 0.029 174.828 174.700 0.166 0.000 1.039 23 T CA 1.253 63.455 62.100 0.170 0.000 1.142 23 T CB -0.130 68.802 68.868 0.106 0.000 0.868 23 T HN -0.127 nan 8.240 nan 0.000 0.435 24 L N 0.823 122.150 121.223 0.174 0.000 2.441 24 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 24 L C -1.694 175.340 176.870 0.274 0.000 0.973 24 L CA -1.131 53.813 54.840 0.173 0.000 0.842 24 L CB 1.714 43.820 42.059 0.077 0.000 1.239 24 L HN 0.226 nan 8.230 nan 0.000 0.406 25 Y N 4.117 124.518 120.300 0.169 0.000 2.442 25 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 25 Y C 0.503 176.487 175.900 0.140 0.000 1.100 25 Y CA 0.242 58.442 58.100 0.167 0.000 1.034 25 Y CB 1.682 40.254 38.460 0.186 0.000 1.285 25 Y HN 0.890 nan 8.280 nan 0.000 0.440 26 G N 2.511 111.110 108.800 -0.334 0.000 2.564 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 26 G C 0.654 175.642 174.900 0.145 0.000 1.242 26 G CA 0.157 45.011 45.100 -0.410 0.000 0.951 26 G HN 1.033 nan 8.290 nan 0.000 0.564 27 c N 0.537 119.166 118.600 0.048 0.000 2.780 27 c HA 0.321 4.891 4.570 -0.000 0.000 0.267 27 c C 2.046 176.208 174.090 0.120 0.000 1.266 27 c CA 0.777 57.187 56.329 0.136 0.000 1.709 27 c CB -0.877 41.676 42.510 0.072 0.000 1.975 27 c HN 0.621 nan 8.230 nan 0.000 0.582 28 N N -0.791 117.987 118.700 0.130 0.000 2.193 28 N HA 0.090 4.830 4.740 -0.000 0.000 0.210 28 N C -0.377 175.233 175.510 0.167 0.000 1.215 28 N CA 0.196 53.338 53.050 0.153 0.000 0.901 28 N CB 0.482 39.080 38.487 0.186 0.000 1.060 28 N HN 0.350 nan 8.380 nan 0.000 0.508 29 c N 2.141 120.868 118.600 0.212 0.000 2.281 29 c HA 0.770 5.340 4.570 -0.000 0.000 0.336 29 c C 1.083 175.300 174.090 0.212 0.000 1.217 29 c CA -0.468 56.001 56.329 0.234 0.000 1.730 29 c CB -0.303 42.420 42.510 0.354 0.000 2.338 29 c HN 0.533 nan 8.230 nan 0.000 0.521 30 G N 2.648 111.548 108.800 0.166 0.000 2.375 30 G HA2 0.090 4.050 3.960 -0.000 0.000 0.663 30 G HA3 0.090 4.050 3.960 -0.000 0.000 0.663 30 G C -0.045 174.923 174.900 0.112 0.000 1.391 30 G CA -0.270 44.914 45.100 0.140 0.000 0.949 30 G HN 0.437 nan 8.290 nan 0.000 0.646 31 V N 1.226 121.197 119.914 0.096 0.000 2.287 31 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 31 V C 3.124 179.260 176.094 0.070 0.000 1.053 31 V CA 3.298 65.648 62.300 0.083 0.000 1.027 31 V CB -0.985 30.881 31.823 0.073 0.000 0.646 31 V HN 1.564 nan 8.190 nan 0.000 0.447 32 G N 0.339 109.175 108.800 0.060 0.000 2.498 32 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 32 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 32 G C 0.863 175.795 174.900 0.055 0.000 1.119 32 G CA 0.141 45.270 45.100 0.048 0.000 0.766 32 G HN 0.363 nan 8.290 nan 0.000 0.552 33 R N 0.419 120.962 120.500 0.072 0.000 2.295 33 R HA 0.579 4.919 4.340 -0.000 0.000 0.324 33 R C -0.463 175.891 176.300 0.089 0.000 0.968 33 R CA -0.370 55.777 56.100 0.079 0.000 0.837 33 R CB 1.596 31.956 30.300 0.101 0.000 1.133 33 R HN 0.123 nan 8.270 nan 0.000 0.450 34 R N 0.342 120.890 120.500 0.080 0.000 2.725 34 R HA 0.715 5.055 4.340 -0.000 0.000 0.277 34 R C -0.656 175.688 176.300 0.073 0.000 0.987 34 R CA -0.748 55.406 56.100 0.090 0.000 0.901 34 R CB 2.755 33.106 30.300 0.086 0.000 1.207 34 R HN 0.865 nan 8.270 nan 0.000 0.463 35 G N 1.560 110.400 108.800 0.066 0.000 2.358 35 G HA2 0.027 3.987 3.960 -0.000 0.000 0.301 35 G HA3 0.027 3.987 3.960 -0.000 0.000 0.301 35 G C -1.662 173.224 174.900 -0.023 0.000 1.539 35 G CA -1.037 44.081 45.100 0.029 0.000 0.893 35 G HN 0.458 nan 8.290 nan 0.000 0.636 36 K N 1.066 121.430 120.400 -0.061 0.000 2.504 36 K HA 0.150 4.470 4.320 -0.000 0.000 0.278 36 K C -2.038 174.469 176.600 -0.155 0.000 1.025 36 K CA -0.478 55.728 56.287 -0.135 0.000 1.093 36 K CB 0.208 32.647 32.500 -0.103 0.000 0.873 36 K HN 0.112 nan 8.250 nan 0.000 0.483 37 P HA -0.056 nan 4.420 nan 0.000 0.265 37 P C -0.119 177.048 177.300 -0.221 0.000 1.193 37 P CA -0.035 62.954 63.100 -0.185 0.000 0.765 37 P CB 0.679 32.267 31.700 -0.186 0.000 0.823 38 K N 2.040 122.233 120.400 -0.345 0.000 2.167 38 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 38 K C 0.684 177.074 176.600 -0.350 0.000 1.052 38 K CA 1.502 57.475 56.287 -0.522 0.000 0.956 38 K CB -0.267 31.434 32.500 -1.332 0.000 0.735 38 K HN 0.675 nan 8.250 nan 0.000 0.451 39 D N -3.407 116.851 120.400 -0.236 0.000 2.779 39 D HA 0.187 4.826 4.640 -0.000 0.000 0.331 39 D C 0.507 176.806 176.300 -0.002 0.000 1.331 39 D CA -0.045 53.916 54.000 -0.064 0.000 0.866 39 D CB 0.196 41.016 40.800 0.033 0.000 1.409 39 D HN -0.163 nan 8.370 nan 0.000 0.486 40 A N -0.033 122.812 122.820 0.042 0.000 1.877 40 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 40 A C 1.986 179.606 177.584 0.060 0.000 1.186 40 A CA 2.724 54.789 52.037 0.047 0.000 0.620 40 A CB -1.370 17.663 19.000 0.054 0.000 0.822 40 A HN 0.631 nan 8.150 nan 0.000 0.443 41 T N 0.013 114.616 114.554 0.082 0.000 2.635 41 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 41 T C 1.770 176.519 174.700 0.083 0.000 1.040 41 T CA 1.841 63.974 62.100 0.056 0.000 1.156 41 T CB -0.493 68.342 68.868 -0.055 0.000 0.863 41 T HN 0.568 nan 8.240 nan 0.000 0.430 42 D N 0.570 121.070 120.400 0.168 0.000 2.123 42 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 42 D C 2.293 178.662 176.300 0.116 0.000 0.992 42 D CA 1.090 55.186 54.000 0.161 0.000 0.833 42 D CB -0.260 40.537 40.800 -0.005 0.000 0.954 42 D HN 0.296 nan 8.370 nan 0.000 0.455 43 R N -0.492 120.056 120.500 0.080 0.000 2.120 43 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 43 R C 2.365 178.772 176.300 0.179 0.000 1.123 43 R CA 1.522 57.702 56.100 0.133 0.000 0.975 43 R CB -0.439 29.899 30.300 0.063 0.000 0.866 43 R HN 0.241 nan 8.270 nan 0.000 0.446 44 c N -0.580 118.073 118.600 0.088 0.000 2.429 44 c HA -0.102 4.468 4.570 -0.000 0.000 0.277 44 c C 2.843 176.950 174.090 0.029 0.000 1.262 44 c CA 0.425 56.773 56.329 0.032 0.000 1.733 44 c CB -0.964 41.517 42.510 -0.050 0.000 2.010 44 c HN 0.684 nan 8.230 nan 0.000 0.483 45 c N 0.196 118.825 118.600 0.048 0.000 2.446 45 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 45 c C 2.434 176.587 174.090 0.105 0.000 1.275 45 c CA 0.886 57.251 56.329 0.060 0.000 1.727 45 c CB -1.677 40.890 42.510 0.096 0.000 2.010 45 c HN 0.688 nan 8.230 nan 0.000 0.486 46 F N 2.049 122.008 119.950 0.015 0.000 2.065 46 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 46 F C 2.194 177.990 175.800 -0.007 0.000 1.112 46 F CA 2.080 60.082 58.000 0.004 0.000 1.212 46 F CB -0.682 38.319 39.000 0.001 0.000 0.975 46 F HN 0.047 nan 8.300 nan 0.000 0.476 47 V N 0.630 120.447 119.914 -0.162 0.000 2.407 47 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 47 V C 2.589 178.528 176.094 -0.258 0.000 1.055 47 V CA 2.328 64.449 62.300 -0.298 0.000 1.049 47 V CB -1.054 30.751 31.823 -0.031 0.000 0.662 47 V HN 0.599 nan 8.190 nan 0.000 0.455 48 H N 0.403 119.312 119.070 -0.268 0.000 2.363 48 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 48 H C 2.564 177.621 175.328 -0.451 0.000 1.074 48 H CA 1.825 57.675 56.048 -0.330 0.000 1.354 48 H CB 0.181 29.750 29.762 -0.321 0.000 1.397 48 H HN 0.305 nan 8.280 nan 0.000 0.516 49 R N 0.286 120.552 120.500 -0.390 0.000 2.080 49 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 49 R C 2.697 178.819 176.300 -0.297 0.000 1.137 49 R CA 1.956 57.842 56.100 -0.357 0.000 0.943 49 R CB -0.622 29.588 30.300 -0.149 0.000 0.846 49 R HN 0.343 nan 8.270 nan 0.000 0.431 50 c N -0.136 118.231 118.600 -0.388 0.000 2.391 50 c HA -0.224 4.346 4.570 -0.000 0.000 0.276 50 c C 3.050 177.019 174.090 -0.202 0.000 1.217 50 c CA 0.811 56.940 56.329 -0.333 0.000 1.766 50 c CB -1.404 40.794 42.510 -0.519 0.000 2.046 50 c HN 0.765 nan 8.230 nan 0.000 0.475 51 c N -0.401 118.068 118.600 -0.218 0.000 2.413 51 c HA -0.148 4.422 4.570 -0.000 0.000 0.276 51 c C 2.653 176.749 174.090 0.009 0.000 1.236 51 c CA 1.037 57.297 56.329 -0.115 0.000 1.735 51 c CB -1.536 40.897 42.510 -0.130 0.000 2.031 51 c HN 0.650 nan 8.230 nan 0.000 0.474 52 Y N 1.164 121.306 120.300 -0.262 0.000 2.165 52 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 52 Y C 1.798 177.620 175.900 -0.129 0.000 1.155 52 Y CA 1.177 59.155 58.100 -0.205 0.000 1.164 52 Y CB -1.079 37.243 38.460 -0.230 0.000 0.978 52 Y HN 0.300 nan 8.280 nan 0.000 0.513 58 L N 2.525 123.728 121.223 -0.033 0.000 2.371 58 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 58 L C 0.023 176.865 176.870 -0.047 0.000 1.124 58 L CA 0.015 54.824 54.840 -0.051 0.000 0.816 58 L CB 1.084 43.087 42.059 -0.094 0.000 1.129 58 L HN 0.105 nan 8.230 nan 0.000 0.448 59 T N -1.594 112.935 114.554 -0.042 0.000 3.011 59 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 59 T C 0.338 175.019 174.700 -0.031 0.000 0.997 59 T CA -0.100 61.981 62.100 -0.033 0.000 1.007 59 T CB 1.676 70.530 68.868 -0.023 0.000 1.017 59 T HN 0.953 nan 8.240 nan 0.000 0.443 60 G N 0.988 109.770 108.800 -0.030 0.000 2.168 60 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.197 60 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.197 60 G C 0.298 175.183 174.900 -0.025 0.000 0.997 60 G CA 0.199 45.286 45.100 -0.023 0.000 0.658 60 G HN 1.887 nan 8.290 nan 0.000 0.513 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 1.035 178.245 177.300 -0.150 0.000 1.148 68 P CA 1.228 64.067 63.100 -0.436 0.000 0.822 68 P CB 0.440 31.430 31.700 -1.184 0.000 0.784 69 K N -0.189 120.169 120.400 -0.069 0.000 2.098 69 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 69 K C 1.968 178.577 176.600 0.014 0.000 1.051 69 K CA 1.255 57.555 56.287 0.021 0.000 0.957 69 K CB -0.044 32.474 32.500 0.031 0.000 0.738 69 K HN 0.283 nan 8.250 nan 0.000 0.447 70 K N -0.137 120.259 120.400 -0.008 0.000 2.399 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 70 K C -0.268 176.324 176.600 -0.015 0.000 1.117 70 K CA -0.081 56.201 56.287 -0.008 0.000 0.965 70 K CB 0.348 32.844 32.500 -0.006 0.000 0.983 70 K HN -0.194 nan 8.250 nan 0.000 0.531 71 D N 2.658 123.052 120.400 -0.010 0.000 2.351 71 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 71 D C -0.189 176.107 176.300 -0.007 0.000 1.137 71 D CA -0.062 53.940 54.000 0.004 0.000 0.879 71 D CB 0.883 41.698 40.800 0.024 0.000 1.181 71 D HN 0.049 nan 8.370 nan 0.000 0.448 72 R N 2.013 122.495 120.500 -0.031 0.000 2.531 72 R HA 0.429 4.769 4.340 -0.000 0.000 0.273 72 R C -0.243 176.055 176.300 -0.003 0.000 1.070 72 R CA -0.427 55.610 56.100 -0.106 0.000 1.112 72 R CB 0.333 30.586 30.300 -0.077 0.000 1.049 72 R HN 0.530 nan 8.270 nan 0.000 0.508 73 Y N -3.372 116.972 120.300 0.074 0.000 2.625 73 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 73 Y C -0.918 175.052 175.900 0.117 0.000 1.123 73 Y CA -1.339 56.810 58.100 0.082 0.000 1.046 73 Y CB 0.943 39.455 38.460 0.085 0.000 1.299 73 Y HN 0.334 nan 8.280 nan 0.000 0.464 74 S N 1.741 117.663 115.700 0.371 0.000 2.442 74 S HA 0.625 5.094 4.470 -0.000 0.000 0.297 74 S C -1.357 173.482 174.600 0.398 0.000 1.131 74 S CA -0.652 57.700 58.200 0.253 0.000 1.092 74 S CB 0.089 63.365 63.200 0.127 0.000 0.998 74 S HN 0.719 nan 8.310 nan 0.000 0.478 75 Y N 0.025 120.472 120.300 0.244 0.000 2.644 75 Y HA 0.843 5.393 4.550 -0.000 0.000 0.338 75 Y C -0.511 175.491 175.900 0.170 0.000 1.119 75 Y CA -1.213 57.012 58.100 0.208 0.000 1.060 75 Y CB 0.762 39.387 38.460 0.274 0.000 1.294 75 Y HN 0.576 nan 8.280 nan 0.000 0.472 76 S N 0.628 116.420 115.700 0.153 0.000 2.667 76 S HA 0.500 4.970 4.470 -0.000 0.000 0.292 76 S C -1.891 172.915 174.600 0.343 0.000 1.126 76 S CA -0.788 57.439 58.200 0.046 0.000 0.881 76 S CB 2.053 65.294 63.200 0.067 0.000 1.132 76 S HN 1.033 nan 8.310 nan 0.000 0.492 77 W N 1.403 122.730 121.300 0.044 0.000 2.417 77 W HA 0.499 5.159 4.660 0.001 0.000 0.315 77 W C -1.355 175.192 176.519 0.047 0.000 1.045 77 W CA -0.402 57.002 57.345 0.099 0.000 1.221 77 W CB 1.082 30.598 29.460 0.092 0.000 1.309 77 W HN 0.854 nan 8.180 nan 0.000 0.453 78 E N 5.188 125.311 120.200 -0.128 0.000 2.278 78 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 78 E C -0.281 176.157 176.600 -0.270 0.000 0.890 78 E CA -0.763 55.563 56.400 -0.124 0.000 0.770 78 E CB 1.409 31.083 29.700 -0.043 0.000 1.212 78 E HN 0.446 nan 8.360 nan 0.000 0.415 79 N N 2.687 121.241 118.700 -0.243 0.000 2.721 79 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 79 N C -0.879 174.350 175.510 -0.468 0.000 1.072 79 N CA 1.297 54.189 53.050 -0.263 0.000 0.710 79 N CB -1.027 37.353 38.487 -0.178 0.000 0.993 79 N HN 0.783 nan 8.380 nan 0.000 0.547 80 K N -3.101 116.794 120.400 -0.841 0.000 3.150 80 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 80 K C -0.283 175.381 176.600 -1.560 0.000 1.028 80 K CA 1.126 56.537 56.287 -1.460 0.000 0.753 80 K CB -1.573 30.637 32.500 -0.485 0.000 1.288 80 K HN 0.630 nan 8.250 nan 0.000 0.473 81 A N 0.332 122.326 122.820 -1.377 0.000 2.594 81 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 81 A C -0.534 176.902 177.584 -0.247 0.000 1.071 81 A CA -0.844 50.810 52.037 -0.638 0.000 0.685 81 A CB 1.105 19.918 19.000 -0.311 0.000 1.285 81 A HN 0.207 nan 8.150 nan 0.000 0.405 82 I N 1.172 121.797 120.570 0.092 0.000 2.441 82 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 82 I C -0.594 175.627 176.117 0.173 0.000 1.049 82 I CA -0.297 61.188 61.300 0.307 0.000 1.381 82 I CB 1.508 39.636 38.000 0.214 0.000 1.409 82 I HN 0.288 nan 8.210 nan 0.000 0.523 83 V N 6.237 126.306 119.914 0.258 0.000 2.376 83 V HA 0.169 4.289 4.120 -0.000 0.000 0.287 83 V C -0.362 175.859 176.094 0.212 0.000 1.015 83 V CA -0.662 61.732 62.300 0.157 0.000 0.834 83 V CB 1.395 33.282 31.823 0.107 0.000 1.001 83 V HN 0.809 nan 8.190 nan 0.000 0.428 84 c N 5.078 123.751 118.600 0.122 0.000 2.311 84 c HA 0.479 5.049 4.570 -0.000 0.000 0.357 84 c C 1.293 175.433 174.090 0.083 0.000 1.086 84 c CA -0.615 55.774 56.329 0.101 0.000 1.486 84 c CB -1.221 41.278 42.510 -0.018 0.000 1.974 84 c HN 1.001 nan 8.230 nan 0.000 0.508 85 G N 2.727 111.600 108.800 0.122 0.000 2.475 85 G HA2 0.522 4.482 3.960 -0.000 0.000 0.322 85 G HA3 0.522 4.482 3.960 -0.000 0.000 0.322 85 G C -0.586 174.370 174.900 0.094 0.000 1.044 85 G CA 0.109 45.260 45.100 0.084 0.000 1.047 85 G HN 0.672 nan 8.290 nan 0.000 0.436 86 E N 1.873 122.111 120.200 0.063 0.000 2.522 86 E HA 0.134 4.484 4.350 -0.000 0.000 0.315 86 E C 0.661 177.280 176.600 0.032 0.000 0.917 86 E CA -0.733 55.707 56.400 0.065 0.000 0.796 86 E CB 0.907 30.648 29.700 0.069 0.000 1.323 86 E HN 0.423 nan 8.360 nan 0.000 0.397 87 K N 2.868 123.287 120.400 0.033 0.000 2.186 87 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 87 K C 0.779 177.386 176.600 0.012 0.000 1.052 87 K CA 0.403 56.701 56.287 0.019 0.000 0.965 87 K CB 0.027 32.538 32.500 0.019 0.000 0.746 87 K HN 0.267 nan 8.250 nan 0.000 0.457 91 c N 0.049 118.634 118.600 -0.025 0.000 2.486 91 c HA 0.029 4.599 4.570 -0.000 0.000 0.279 91 c C 2.176 176.237 174.090 -0.048 0.000 1.302 91 c CA 0.631 56.938 56.329 -0.036 0.000 1.720 91 c CB -1.138 41.354 42.510 -0.030 0.000 2.030 91 c HN 0.203 nan 8.230 nan 0.000 0.490 92 L N 1.702 122.910 121.223 -0.026 0.000 2.083 92 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 92 L C 2.483 179.272 176.870 -0.134 0.000 1.083 92 L CA 1.948 56.774 54.840 -0.023 0.000 0.752 92 L CB -1.060 41.037 42.059 0.063 0.000 0.899 92 L HN 0.353 nan 8.230 nan 0.000 0.433 93 K N 0.216 120.559 120.400 -0.094 0.000 2.026 93 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 93 K C 2.112 178.626 176.600 -0.142 0.000 1.048 93 K CA 1.833 58.053 56.287 -0.112 0.000 0.929 93 K CB -0.307 32.163 32.500 -0.052 0.000 0.713 93 K HN 0.395 nan 8.250 nan 0.000 0.439 94 E N -0.283 119.855 120.200 -0.103 0.000 2.072 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 94 E C 1.934 178.475 176.600 -0.099 0.000 0.985 94 E CA 1.102 57.452 56.400 -0.083 0.000 0.801 94 E CB -0.178 29.488 29.700 -0.056 0.000 0.750 94 E HN 0.276 nan 8.360 nan 0.000 0.452 95 L N 1.234 122.374 121.223 -0.138 0.000 1.955 95 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 95 L C 2.596 179.330 176.870 -0.227 0.000 1.072 95 L CA 2.305 57.063 54.840 -0.137 0.000 0.755 95 L CB -1.347 40.641 42.059 -0.119 0.000 0.888 95 L HN 0.386 nan 8.230 nan 0.000 0.432 96 c N 0.351 118.517 118.600 -0.723 0.000 2.385 96 c HA -0.228 4.342 4.570 -0.000 0.000 0.275 96 c C 2.732 176.631 174.090 -0.319 0.000 1.199 96 c CA 1.663 57.431 56.329 -0.934 0.000 1.782 96 c CB -1.081 40.834 42.510 -0.992 0.000 2.068 96 c HN 0.679 nan 8.230 nan 0.000 0.471 97 E N -0.771 119.313 120.200 -0.193 0.000 2.158 97 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 97 E C 2.263 178.850 176.600 -0.022 0.000 0.982 97 E CA 1.281 57.627 56.400 -0.089 0.000 0.823 97 E CB -0.497 29.163 29.700 -0.067 0.000 0.766 97 E HN 0.776 nan 8.360 nan 0.000 0.468 98 c N 1.557 120.171 118.600 0.024 0.000 2.432 98 c HA -0.135 4.435 4.570 -0.000 0.000 0.277 98 c C 2.281 176.514 174.090 0.238 0.000 1.249 98 c CA 0.739 57.140 56.329 0.119 0.000 1.725 98 c CB -0.730 41.896 42.510 0.193 0.000 2.028 98 c HN 0.407 nan 8.230 nan 0.000 0.477 99 D N 0.487 121.026 120.400 0.232 0.000 2.097 99 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 99 D C 2.139 178.433 176.300 -0.009 0.000 0.989 99 D CA 1.202 55.309 54.000 0.179 0.000 0.827 99 D CB -0.512 40.440 40.800 0.252 0.000 0.966 99 D HN 0.562 nan 8.370 nan 0.000 0.456 100 K N 0.803 121.178 120.400 -0.042 0.000 2.026 100 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 100 K C 2.057 178.633 176.600 -0.041 0.000 1.048 100 K CA 1.325 57.576 56.287 -0.061 0.000 0.929 100 K CB -0.089 32.375 32.500 -0.060 0.000 0.713 100 K HN 0.011 nan 8.250 nan 0.000 0.439 101 A N 0.976 123.783 122.820 -0.021 0.000 1.892 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 101 A C 2.290 179.843 177.584 -0.052 0.000 1.188 101 A CA 1.979 54.004 52.037 -0.020 0.000 0.631 101 A CB -0.986 18.013 19.000 -0.001 0.000 0.822 101 A HN 0.279 nan 8.150 nan 0.000 0.447 102 V N -0.497 119.363 119.914 -0.089 0.000 2.453 102 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 102 V C 2.800 178.756 176.094 -0.230 0.000 1.048 102 V CA 2.075 64.251 62.300 -0.206 0.000 1.049 102 V CB -0.712 30.814 31.823 -0.495 0.000 0.672 102 V HN 0.627 nan 8.190 nan 0.000 0.457 103 A N 0.056 122.758 122.820 -0.197 0.000 1.883 103 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 103 A C 2.129 179.649 177.584 -0.107 0.000 1.186 103 A CA 2.275 54.213 52.037 -0.166 0.000 0.624 103 A CB -0.628 18.308 19.000 -0.108 0.000 0.822 103 A HN 0.573 nan 8.150 nan 0.000 0.444 104 I N -1.024 119.509 120.570 -0.062 0.000 2.179 104 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 104 I C 2.721 178.812 176.117 -0.043 0.000 1.088 104 I CA 1.336 62.616 61.300 -0.032 0.000 1.357 104 I CB -0.486 37.504 38.000 -0.017 0.000 1.051 104 I HN 0.559 nan 8.210 nan 0.000 0.409 105 c N 1.259 119.823 118.600 -0.059 0.000 2.413 105 c HA -0.180 4.390 4.570 -0.000 0.000 0.276 105 c C 2.783 176.837 174.090 -0.060 0.000 1.236 105 c CA 1.051 57.351 56.329 -0.049 0.000 1.735 105 c CB -1.038 41.441 42.510 -0.052 0.000 2.031 105 c HN 0.397 nan 8.230 nan 0.000 0.474 106 L N 0.376 121.521 121.223 -0.130 0.000 2.046 106 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 106 L C 3.050 179.907 176.870 -0.022 0.000 1.077 106 L CA 1.614 56.370 54.840 -0.140 0.000 0.747 106 L CB -0.875 40.921 42.059 -0.438 0.000 0.896 106 L HN 0.364 nan 8.230 nan 0.000 0.432 107 R N 1.173 121.649 120.500 -0.040 0.000 2.073 107 R HA -0.184 4.155 4.340 -0.000 0.000 0.234 107 R C 2.169 178.476 176.300 0.013 0.000 1.134 107 R CA 1.667 57.760 56.100 -0.011 0.000 0.952 107 R CB -0.165 30.122 30.300 -0.022 0.000 0.850 107 R HN 0.295 nan 8.270 nan 0.000 0.433 108 K N 0.044 120.448 120.400 0.007 0.000 2.281 108 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 108 K C 1.233 177.857 176.600 0.040 0.000 1.046 108 K CA 1.250 57.548 56.287 0.018 0.000 0.938 108 K CB -0.008 32.498 32.500 0.011 0.000 0.737 108 K HN 0.270 nan 8.250 nan 0.000 0.458 109 N N 0.403 119.136 118.700 0.055 0.000 2.214 109 N HA 0.089 4.829 4.740 -0.000 0.000 0.214 109 N C 1.165 176.764 175.510 0.149 0.000 1.132 109 N CA 0.064 53.167 53.050 0.089 0.000 0.856 109 N CB 0.487 39.021 38.487 0.079 0.000 1.020 109 N HN 0.111 nan 8.380 nan 0.000 0.509 110 L N 0.508 121.816 121.223 0.143 0.000 2.089 110 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 110 L C 2.403 179.387 176.870 0.189 0.000 1.079 110 L CA 1.601 56.548 54.840 0.179 0.000 0.758 110 L CB -0.700 41.412 42.059 0.089 0.000 0.891 110 L HN 0.227 nan 8.230 nan 0.000 0.433 111 G N -1.118 107.760 108.800 0.130 0.000 2.462 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 111 G C 1.436 176.416 174.900 0.134 0.000 1.121 111 G CA 1.382 46.550 45.100 0.114 0.000 0.758 111 G HN 0.504 nan 8.290 nan 0.000 0.559 112 T N -3.906 110.743 114.554 0.158 0.000 3.044 112 T HA 0.240 4.590 4.350 -0.000 0.000 0.260 112 T C 0.641 175.464 174.700 0.204 0.000 1.019 112 T CA -0.751 61.441 62.100 0.153 0.000 0.921 112 T CB -0.181 68.759 68.868 0.120 0.000 1.053 112 T HN 0.152 nan 8.240 nan 0.000 0.533 113 Y N 3.072 123.457 120.300 0.142 0.000 2.810 113 Y HA 0.270 4.820 4.550 -0.000 0.000 0.332 113 Y C -0.181 175.838 175.900 0.198 0.000 1.243 113 Y CA -0.077 58.120 58.100 0.161 0.000 1.537 113 Y CB 0.294 38.833 38.460 0.131 0.000 1.265 113 Y HN 0.119 nan 8.280 nan 0.000 0.572 114 D N 5.748 126.062 120.400 -0.143 0.000 2.471 114 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 114 D C 0.129 176.330 176.300 -0.165 0.000 1.116 114 D CA -0.509 53.442 54.000 -0.082 0.000 0.853 114 D CB 1.366 42.090 40.800 -0.125 0.000 1.123 114 D HN 0.708 nan 8.370 nan 0.000 0.540 115 K N 1.826 122.238 120.400 0.020 0.000 2.281 115 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 115 K C 1.368 178.066 176.600 0.163 0.000 1.046 115 K CA 0.678 57.050 56.287 0.140 0.000 0.938 115 K CB 0.253 32.865 32.500 0.187 0.000 0.737 115 K HN 0.359 nan 8.250 nan 0.000 0.458 116 N N 0.390 119.076 118.700 -0.024 0.000 2.289 116 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 116 N C 1.185 176.705 175.510 0.016 0.000 1.016 116 N CA 1.153 54.179 53.050 -0.040 0.000 0.872 116 N CB -0.115 38.203 38.487 -0.281 0.000 0.973 116 N HN 0.388 nan 8.380 nan 0.000 0.433 117 Y N 1.008 121.163 120.300 -0.240 0.000 2.632 117 Y HA 0.046 4.596 4.550 -0.000 0.000 0.301 117 Y C 2.079 177.778 175.900 -0.334 0.000 1.172 117 Y CA 0.006 57.725 58.100 -0.635 0.000 1.328 117 Y CB 0.113 37.678 38.460 -1.491 0.000 1.016 117 Y HN -0.013 nan 8.280 nan 0.000 0.529 118 R N -0.450 120.102 120.500 0.087 0.000 2.148 118 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 118 R C -0.110 176.159 176.300 -0.052 0.000 1.088 118 R CA 0.710 56.836 56.100 0.042 0.000 0.985 118 R CB -0.161 30.080 30.300 -0.099 0.000 0.880 118 R HN 0.169 nan 8.270 nan 0.000 0.451 119 F N 0.759 120.813 119.950 0.173 0.000 2.573 119 F HA 0.121 4.648 4.527 -0.000 0.000 0.349 119 F C 1.462 177.262 175.800 -0.001 0.000 1.213 119 F CA -0.166 57.886 58.000 0.087 0.000 1.300 119 F CB 0.558 39.590 39.000 0.053 0.000 1.661 119 F HN -0.105 nan 8.300 nan 0.000 0.616 120 T N 1.046 115.547 114.554 -0.089 0.000 2.774 120 T HA -0.313 4.037 4.350 -0.000 0.000 0.264 120 T C 1.932 176.291 174.700 -0.568 0.000 1.037 120 T CA 1.904 63.703 62.100 -0.502 0.000 1.152 120 T CB -0.179 68.558 68.868 -0.218 0.000 0.842 120 T HN 0.457 nan 8.240 nan 0.000 0.483 121 M N -0.516 118.948 119.600 -0.227 0.000 2.541 121 M HA 0.152 4.632 4.480 -0.000 0.000 0.252 121 M C 1.767 178.014 176.300 -0.088 0.000 1.125 121 M CA 0.859 56.071 55.300 -0.146 0.000 1.091 121 M CB 0.185 32.761 32.600 -0.040 0.000 1.420 121 M HN -0.084 nan 8.290 nan 0.000 0.486 122 K N 0.403 120.796 120.400 -0.011 0.000 2.437 122 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 122 K C -0.654 176.067 176.600 0.202 0.000 1.024 122 K CA 0.078 56.421 56.287 0.094 0.000 1.148 122 K CB 0.174 32.768 32.500 0.158 0.000 0.860 122 K HN 0.266 nan 8.250 nan 0.000 0.515 126 c N 1.072 119.741 118.600 0.116 0.000 2.281 126 c HA 0.439 5.009 4.570 -0.000 0.000 0.325 126 c C 0.238 174.360 174.090 0.053 0.000 1.282 126 c CA -0.693 55.703 56.329 0.112 0.000 1.640 126 c CB 0.562 43.130 42.510 0.096 0.000 2.288 126 c HN 0.601 nan 8.230 nan 0.000 0.507 130 P HA -0.014 nan 4.420 nan 0.000 0.269 130 P C -1.123 176.168 177.300 -0.015 0.000 1.209 130 P CA -0.139 62.971 63.100 0.016 0.000 0.776 130 P CB 0.652 32.392 31.700 0.067 0.000 0.876 131 E N 2.402 122.541 120.200 -0.103 0.000 2.366 131 E HA 0.070 4.420 4.350 -0.000 0.000 0.266 131 E C -0.376 176.288 176.600 0.108 0.000 1.051 131 E CA -0.718 55.575 56.400 -0.178 0.000 0.884 131 E CB 0.461 29.776 29.700 -0.642 0.000 1.006 131 E HN 0.168 nan 8.360 nan 0.000 0.417 132 K N 2.841 123.310 120.400 0.115 0.000 2.322 132 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 132 K C -0.154 176.650 176.600 0.341 0.000 1.042 132 K CA -0.376 56.028 56.287 0.195 0.000 0.958 132 K CB 0.836 33.396 32.500 0.100 0.000 0.984 132 K HN 0.546 nan 8.250 nan 0.000 0.473 133 c N 0.000 118.760 118.600 0.267 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.391 56.329 0.104 0.000 1.963 133 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568