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 1bjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG WGGQGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.578 175.510 0.113 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 1 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 2 L N 2.575 123.914 121.223 0.193 0.000 2.089 2 L HA -0.118 4.223 4.340 0.001 0.000 0.213 2 L C 2.095 179.078 176.870 0.188 0.000 1.079 2 L CA 1.339 56.336 54.840 0.262 0.000 0.758 2 L CB -0.715 41.480 42.059 0.227 0.000 0.891 2 L HN 0.645 nan 8.230 nan 0.000 0.433 3 L N -0.986 120.308 121.223 0.119 0.000 2.275 3 L HA -0.157 4.183 4.340 0.001 0.000 0.215 3 L C 2.534 179.460 176.870 0.093 0.000 1.119 3 L CA 1.361 56.255 54.840 0.089 0.000 0.790 3 L CB -0.879 41.220 42.059 0.066 0.000 0.919 3 L HN 0.467 nan 8.230 nan 0.000 0.443 4 Q N -2.351 117.499 119.800 0.084 0.000 2.123 4 Q HA -0.147 4.193 4.340 0.001 0.000 0.196 4 Q C 2.110 178.220 176.000 0.183 0.000 0.958 4 Q CA 0.758 56.628 55.803 0.111 0.000 0.841 4 Q CB -0.323 28.355 28.738 -0.100 0.000 0.915 4 Q HN 0.317 nan 8.270 nan 0.000 0.455 5 F N 2.771 122.751 119.950 0.051 0.000 2.134 5 F HA -0.166 4.362 4.527 0.001 0.000 0.299 5 F C 1.620 177.429 175.800 0.015 0.000 1.097 5 F CA 1.241 59.272 58.000 0.051 0.000 1.264 5 F CB -0.630 38.427 39.000 0.095 0.000 1.001 5 F HN 0.079 nan 8.300 nan 0.000 0.479 6 N N 0.290 118.979 118.700 -0.018 0.000 2.069 6 N HA -0.259 4.481 4.740 0.001 0.000 0.191 6 N C 2.005 177.491 175.510 -0.039 0.000 1.031 6 N CA 1.388 54.361 53.050 -0.128 0.000 0.852 6 N CB -0.210 38.261 38.487 -0.027 0.000 1.018 6 N HN 0.283 nan 8.380 nan 0.000 0.423 7 K N 0.728 121.158 120.400 0.050 0.000 2.147 7 K HA -0.067 4.253 4.320 0.001 0.000 0.205 7 K C 2.074 178.720 176.600 0.076 0.000 1.049 7 K CA 1.006 57.344 56.287 0.085 0.000 0.936 7 K CB 0.078 32.678 32.500 0.167 0.000 0.722 7 K HN 0.146 nan 8.250 nan 0.000 0.446 8 M N 0.121 119.760 119.600 0.064 0.000 2.132 8 M HA -0.133 4.347 4.480 0.001 0.000 0.263 8 M C 1.978 178.290 176.300 0.020 0.000 1.065 8 M CA 1.437 56.761 55.300 0.041 0.000 1.122 8 M CB -0.170 32.457 32.600 0.044 0.000 1.365 8 M HN 0.130 nan 8.290 nan 0.000 0.411 9 I N -0.144 120.411 120.570 -0.025 0.000 2.163 9 I HA -0.249 3.921 4.170 0.001 0.000 0.243 9 I C 1.596 177.682 176.117 -0.052 0.000 1.085 9 I CA 0.798 62.055 61.300 -0.072 0.000 1.347 9 I CB -0.464 37.407 38.000 -0.215 0.000 1.044 9 I HN 0.166 nan 8.210 nan 0.000 0.408 13 E N 0.528 120.720 120.200 -0.013 0.000 2.086 13 E HA -0.008 4.343 4.350 0.001 0.000 0.190 13 E C 1.894 178.479 176.600 -0.025 0.000 0.975 13 E CA 1.971 58.358 56.400 -0.022 0.000 0.813 13 E CB 0.110 29.801 29.700 -0.016 0.000 0.768 13 E HN 0.360 nan 8.360 nan 0.000 0.457 14 T N -3.730 110.807 114.554 -0.029 0.000 3.022 14 T HA 0.299 4.649 4.350 0.001 0.000 0.250 14 T C 1.540 176.194 174.700 -0.077 0.000 1.060 14 T CA 0.857 62.937 62.100 -0.033 0.000 1.013 14 T CB 0.664 69.531 68.868 -0.003 0.000 0.982 14 T HN 0.217 nan 8.240 nan 0.000 0.508 15 G N 1.662 110.414 108.800 -0.080 0.000 2.212 15 G HA2 -0.251 3.710 3.960 0.001 0.000 0.266 15 G HA3 -0.251 3.710 3.960 0.001 0.000 0.266 15 G C 0.079 174.871 174.900 -0.180 0.000 0.978 15 G CA 0.497 45.532 45.100 -0.107 0.000 0.632 15 G HN 0.683 nan 8.290 nan 0.000 0.537 16 K N 0.071 120.338 120.400 -0.222 0.000 2.168 16 K HA 0.430 4.751 4.320 0.001 0.000 0.239 16 K C -0.023 176.457 176.600 -0.199 0.000 0.999 16 K CA -0.760 55.276 56.287 -0.419 0.000 0.900 16 K CB 0.901 33.005 32.500 -0.660 0.000 1.111 16 K HN 0.242 nan 8.250 nan 0.000 0.452 17 N N -0.216 118.382 118.700 -0.169 0.000 2.498 17 N HA 0.124 4.864 4.740 0.001 0.000 0.287 17 N C 0.644 176.249 175.510 0.159 0.000 1.097 17 N CA -0.361 52.715 53.050 0.043 0.000 0.973 17 N CB 1.533 40.096 38.487 0.127 0.000 1.153 17 N HN 0.604 nan 8.380 nan 0.000 0.472 18 A N 2.480 125.357 122.820 0.096 0.000 1.940 18 A HA -0.072 4.248 4.320 0.001 0.000 0.219 18 A C 0.767 178.428 177.584 0.128 0.000 1.176 18 A CA 1.224 53.312 52.037 0.084 0.000 0.631 18 A CB -0.305 18.645 19.000 -0.083 0.000 0.814 18 A HN 0.619 nan 8.150 nan 0.000 0.446 19 I N 0.119 120.776 120.570 0.145 0.000 2.354 19 I HA 0.292 4.462 4.170 0.001 0.000 0.292 19 I C -1.717 174.561 176.117 0.269 0.000 0.989 19 I CA -1.725 59.681 61.300 0.177 0.000 1.188 19 I CB 2.436 40.532 38.000 0.161 0.000 1.342 19 I HN 0.043 nan 8.210 nan 0.000 0.457 20 P HA 0.162 nan 4.420 nan 0.000 0.275 20 P C 1.297 178.615 177.300 0.031 0.000 1.310 20 P CA 0.159 63.408 63.100 0.249 0.000 0.904 20 P CB 0.134 32.032 31.700 0.331 0.000 1.381 21 F N -0.595 119.318 119.950 -0.061 0.000 2.192 21 F HA -0.157 4.370 4.527 0.001 0.000 0.301 21 F C 1.342 176.815 175.800 -0.545 0.000 1.079 21 F CA 1.690 59.523 58.000 -0.279 0.000 1.303 21 F CB -0.738 38.004 39.000 -0.431 0.000 1.024 21 F HN -0.041 nan 8.300 nan 0.000 0.494 22 Y N -2.668 117.652 120.300 0.033 0.000 2.563 22 Y HA 0.468 5.018 4.550 0.000 0.000 0.250 22 Y C 1.604 177.384 175.900 -0.201 0.000 1.126 22 Y CA -0.045 57.946 58.100 -0.181 0.000 1.231 22 Y CB -0.406 37.765 38.460 -0.481 0.000 1.288 22 Y HN -0.077 nan 8.280 nan 0.000 0.537 23 A N -0.113 122.590 122.820 -0.195 0.000 2.067 23 A HA 0.123 4.443 4.320 0.001 0.000 0.217 23 A C -0.000 177.126 177.584 -0.763 0.000 1.156 23 A CA 1.022 52.720 52.037 -0.565 0.000 0.683 23 A CB -0.523 17.908 19.000 -0.948 0.000 0.808 23 A HN 0.247 nan 8.150 nan 0.000 0.455 24 F N -2.006 117.966 119.950 0.037 0.000 2.872 24 F HA 0.454 4.982 4.527 0.000 0.000 0.363 24 F C -0.807 174.973 175.800 -0.034 0.000 1.357 24 F CA -1.352 56.660 58.000 0.020 0.000 1.174 24 F CB -0.206 38.774 39.000 -0.033 0.000 1.860 24 F HN 0.092 nan 8.300 nan 0.000 0.615 25 Y N 0.940 121.268 120.300 0.048 0.000 2.446 25 Y HA 0.711 5.261 4.550 0.001 0.000 0.345 25 Y C 0.882 176.784 175.900 0.002 0.000 0.984 25 Y CA -0.122 57.965 58.100 -0.021 0.000 1.058 25 Y CB 1.789 40.180 38.460 -0.116 0.000 1.220 25 Y HN 0.720 nan 8.280 nan 0.000 0.455 26 G N 2.533 111.191 108.800 -0.238 0.000 2.602 26 G HA2 -0.358 3.602 3.960 0.001 0.000 0.306 26 G HA3 -0.358 3.602 3.960 0.001 0.000 0.306 26 G C 0.867 175.748 174.900 -0.032 0.000 1.301 26 G CA 0.393 45.311 45.100 -0.303 0.000 0.974 26 G HN 0.934 nan 8.290 nan 0.000 0.547 27 c N -1.729 116.838 118.600 -0.056 0.000 2.590 27 c HA 0.383 4.954 4.570 0.001 0.000 0.272 27 c C 2.071 176.032 174.090 -0.214 0.000 1.338 27 c CA 1.336 57.613 56.329 -0.088 0.000 1.746 27 c CB -0.945 41.468 42.510 -0.161 0.000 2.020 27 c HN 0.499 nan 8.230 nan 0.000 0.531 28 Y N -1.429 118.944 120.300 0.120 0.000 2.426 28 Y HA 0.270 4.820 4.550 0.001 0.000 0.249 28 Y C 1.345 177.332 175.900 0.145 0.000 1.103 28 Y CA -0.359 57.834 58.100 0.155 0.000 1.256 28 Y CB -0.121 38.464 38.460 0.208 0.000 1.208 28 Y HN 0.099 nan 8.280 nan 0.000 0.519 29 c N 2.064 120.833 118.600 0.281 0.000 2.566 29 c HA 0.614 5.184 4.570 0.001 0.000 0.393 29 c C 1.165 175.334 174.090 0.131 0.000 1.309 29 c CA 0.493 56.945 56.329 0.204 0.000 1.801 29 c CB -0.902 41.738 42.510 0.217 0.000 2.493 29 c HN 0.827 nan 8.230 nan 0.000 0.575 30 G N 3.368 112.191 108.800 0.037 0.000 2.447 30 G HA2 -0.114 3.846 3.960 0.001 0.000 0.220 30 G HA3 -0.114 3.846 3.960 0.001 0.000 0.220 30 G C -0.587 174.332 174.900 0.032 0.000 1.261 30 G CA -0.735 44.382 45.100 0.029 0.000 1.000 30 G HN 0.731 nan 8.290 nan 0.000 0.515 31 W N 1.543 122.874 121.300 0.052 0.000 2.158 31 W HA 0.407 5.068 4.660 0.000 0.000 0.339 31 W C 1.282 177.858 176.519 0.096 0.000 1.294 31 W CA 1.835 59.234 57.345 0.090 0.000 1.231 31 W CB 0.471 29.985 29.460 0.089 0.000 1.143 31 W HN 2.079 nan 8.180 nan 0.000 0.571 32 G N 0.856 109.798 108.800 0.237 0.000 2.562 32 G HA2 0.257 4.217 3.960 0.001 0.000 0.250 32 G HA3 0.257 4.217 3.960 0.001 0.000 0.250 32 G C -0.173 174.789 174.900 0.103 0.000 1.269 32 G CA -0.041 45.157 45.100 0.164 0.000 0.919 32 G HN 1.606 nan 8.290 nan 0.000 0.574 33 G N -1.573 107.225 108.800 -0.003 0.000 2.462 33 G HA2 0.715 4.676 3.960 0.001 0.000 0.424 33 G HA3 0.715 4.676 3.960 0.001 0.000 0.424 33 G C -0.861 173.829 174.900 -0.350 0.000 1.573 33 G CA 0.635 45.570 45.100 -0.274 0.000 0.913 33 G HN 2.608 nan 8.290 nan 0.000 0.672 34 Q N 0.622 119.978 119.800 -0.740 0.000 2.848 34 Q HA 0.732 5.072 4.340 0.001 0.000 0.288 34 Q C 0.431 176.289 176.000 -0.236 0.000 0.907 34 Q CA -0.021 55.622 55.803 -0.267 0.000 0.792 34 Q CB 1.059 29.753 28.738 -0.072 0.000 1.534 34 Q HN 2.639 nan 8.270 nan 0.000 0.419 35 G N 0.824 109.635 108.800 0.018 0.000 2.499 35 G HA2 -0.118 3.843 3.960 0.001 0.000 0.232 35 G HA3 -0.118 3.843 3.960 0.001 0.000 0.232 35 G C -1.296 173.680 174.900 0.126 0.000 1.251 35 G CA -0.235 44.889 45.100 0.040 0.000 0.917 35 G HN 0.624 nan 8.290 nan 0.000 0.580 36 K N 1.134 121.578 120.400 0.074 0.000 2.259 36 K HA 0.541 4.861 4.320 0.001 0.000 0.252 36 K C -2.746 173.879 176.600 0.042 0.000 0.936 36 K CA -1.696 54.605 56.287 0.023 0.000 0.810 36 K CB 2.217 34.685 32.500 -0.054 0.000 1.143 36 K HN 0.258 nan 8.250 nan 0.000 0.427 37 P HA -0.002 nan 4.420 nan 0.000 0.264 37 P C 0.429 177.659 177.300 -0.117 0.000 1.183 37 P CA -0.037 63.055 63.100 -0.013 0.000 0.763 37 P CB 0.579 32.200 31.700 -0.132 0.000 0.807 38 K N 1.799 122.063 120.400 -0.227 0.000 2.167 38 K HA -0.001 4.320 4.320 0.001 0.000 0.203 38 K C 0.811 177.228 176.600 -0.306 0.000 1.052 38 K CA 1.452 57.477 56.287 -0.438 0.000 0.956 38 K CB -0.126 31.731 32.500 -1.072 0.000 0.735 38 K HN 0.707 nan 8.250 nan 0.000 0.451 39 D N -3.445 116.848 120.400 -0.177 0.000 2.851 39 D HA 0.060 4.700 4.640 0.001 0.000 0.339 39 D C 1.108 177.418 176.300 0.016 0.000 1.347 39 D CA -0.050 53.924 54.000 -0.044 0.000 0.888 39 D CB -0.054 40.761 40.800 0.024 0.000 1.431 39 D HN -0.068 nan 8.370 nan 0.000 0.509 40 G N -0.044 108.788 108.800 0.052 0.000 2.514 40 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 40 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 40 G C 1.270 176.225 174.900 0.091 0.000 1.198 40 G CA 2.642 47.781 45.100 0.066 0.000 0.780 40 G HN 0.592 nan 8.290 nan 0.000 0.565 41 T N 0.719 115.331 114.554 0.097 0.000 2.635 41 T HA -0.185 4.166 4.350 0.001 0.000 0.267 41 T C 2.014 176.790 174.700 0.126 0.000 1.040 41 T CA 1.661 63.816 62.100 0.091 0.000 1.156 41 T CB -0.429 68.308 68.868 -0.218 0.000 0.863 41 T HN 0.281 nan 8.240 nan 0.000 0.430 42 D N 0.643 121.111 120.400 0.113 0.000 2.182 42 D HA -0.088 4.552 4.640 0.001 0.000 0.201 42 D C 2.271 178.679 176.300 0.181 0.000 0.986 42 D CA 0.883 54.992 54.000 0.182 0.000 0.847 42 D CB -0.221 40.640 40.800 0.101 0.000 0.942 42 D HN 0.303 nan 8.370 nan 0.000 0.467 43 R N -0.589 119.979 120.500 0.113 0.000 2.075 43 R HA -0.081 4.260 4.340 0.001 0.000 0.232 43 R C 2.412 178.794 176.300 0.136 0.000 1.126 43 R CA 1.454 57.618 56.100 0.107 0.000 0.963 43 R CB -0.458 29.875 30.300 0.055 0.000 0.858 43 R HN 0.222 nan 8.270 nan 0.000 0.435 44 c N -0.363 118.306 118.600 0.115 0.000 2.401 44 c HA -0.191 4.380 4.570 0.001 0.000 0.276 44 c C 2.855 176.963 174.090 0.030 0.000 1.233 44 c CA 0.604 56.940 56.329 0.012 0.000 1.753 44 c CB -1.100 41.387 42.510 -0.038 0.000 2.029 44 c HN 0.679 nan 8.230 nan 0.000 0.478 45 c N -0.206 118.522 118.600 0.213 0.000 2.440 45 c HA -0.072 4.498 4.570 0.001 0.000 0.278 45 c C 2.435 176.612 174.090 0.145 0.000 1.295 45 c CA 0.826 57.289 56.329 0.223 0.000 1.738 45 c CB -1.591 41.113 42.510 0.323 0.000 1.987 45 c HN 0.689 nan 8.230 nan 0.000 0.492 46 F N 2.015 121.919 119.950 -0.078 0.000 2.102 46 F HA -0.126 4.401 4.527 0.001 0.000 0.298 46 F C 2.147 177.805 175.800 -0.237 0.000 1.105 46 F CA 1.867 59.641 58.000 -0.376 0.000 1.239 46 F CB -0.669 37.952 39.000 -0.632 0.000 0.991 46 F HN 0.058 nan 8.300 nan 0.000 0.474 47 V N 0.675 120.387 119.914 -0.336 0.000 2.407 47 V HA -0.324 3.796 4.120 0.001 0.000 0.248 47 V C 2.626 178.508 176.094 -0.354 0.000 1.055 47 V CA 2.268 64.317 62.300 -0.417 0.000 1.049 47 V CB -1.267 30.445 31.823 -0.185 0.000 0.662 47 V HN 0.538 nan 8.190 nan 0.000 0.455 48 H N 0.383 119.241 119.070 -0.353 0.000 2.387 48 H HA -0.197 4.359 4.556 0.001 0.000 0.299 48 H C 2.102 177.162 175.328 -0.447 0.000 1.099 48 H CA 2.194 57.988 56.048 -0.423 0.000 1.315 48 H CB 0.005 29.516 29.762 -0.417 0.000 1.380 48 H HN 0.444 nan 8.280 nan 0.000 0.513 49 D N -0.327 119.924 120.400 -0.249 0.000 2.097 49 D HA -0.130 4.511 4.640 0.001 0.000 0.195 49 D C 2.579 178.729 176.300 -0.251 0.000 0.989 49 D CA 1.295 55.175 54.000 -0.198 0.000 0.827 49 D CB -0.411 40.340 40.800 -0.083 0.000 0.966 49 D HN 0.324 nan 8.370 nan 0.000 0.456 50 c N -0.223 118.133 118.600 -0.407 0.000 2.413 50 c HA -0.176 4.395 4.570 0.001 0.000 0.276 50 c C 3.006 176.949 174.090 -0.246 0.000 1.236 50 c CA 0.254 56.369 56.329 -0.357 0.000 1.735 50 c CB -0.992 41.225 42.510 -0.489 0.000 2.031 50 c HN 0.524 nan 8.230 nan 0.000 0.474 51 c N -0.160 118.263 118.600 -0.294 0.000 2.376 51 c HA -0.191 4.379 4.570 0.001 0.000 0.275 51 c C 2.624 176.643 174.090 -0.117 0.000 1.200 51 c CA 1.264 57.446 56.329 -0.245 0.000 1.756 51 c CB -1.547 40.741 42.510 -0.371 0.000 2.050 51 c HN 0.662 nan 8.230 nan 0.000 0.460 52 Y N 1.162 121.242 120.300 -0.367 0.000 2.274 52 Y HA 0.027 4.577 4.550 0.001 0.000 0.290 52 Y C 2.635 178.430 175.900 -0.175 0.000 1.145 52 Y CA 1.282 59.216 58.100 -0.278 0.000 1.203 52 Y CB -1.417 36.886 38.460 -0.262 0.000 0.984 52 Y HN 0.458 nan 8.280 nan 0.000 0.533 53 G N -0.447 108.351 108.800 -0.003 0.000 2.432 53 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 53 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 53 G C 1.852 176.723 174.900 -0.048 0.000 1.135 53 G CA 0.376 45.459 45.100 -0.029 0.000 0.767 53 G HN 0.301 nan 8.290 nan 0.000 0.550 54 R N -0.798 119.661 120.500 -0.068 0.000 2.235 54 R HA 0.080 4.420 4.340 0.001 0.000 0.213 54 R C 0.273 176.530 176.300 -0.071 0.000 1.059 54 R CA 0.163 56.220 56.100 -0.071 0.000 0.997 54 R CB -0.048 30.201 30.300 -0.085 0.000 0.884 54 R HN 0.202 nan 8.270 nan 0.000 0.462 55 L N 2.079 123.252 121.223 -0.083 0.000 2.865 55 L HA 0.114 4.454 4.340 0.001 0.000 0.233 55 L C 0.735 177.551 176.870 -0.089 0.000 1.320 55 L CA -0.515 54.265 54.840 -0.100 0.000 1.225 55 L CB -0.590 41.377 42.059 -0.153 0.000 1.542 55 L HN -0.105 nan 8.230 nan 0.000 0.432 68 T N -1.074 113.328 114.554 -0.253 0.000 2.760 68 T HA -0.180 4.170 4.350 0.001 0.000 0.269 68 T C 1.357 175.868 174.700 -0.314 0.000 1.047 68 T CA 1.197 62.993 62.100 -0.507 0.000 1.139 68 T CB 0.043 68.261 68.868 -1.083 0.000 0.855 68 T HN 0.355 nan 8.240 nan 0.000 0.471 69 K N 0.798 121.130 120.400 -0.113 0.000 2.211 69 K HA 0.109 4.429 4.320 0.001 0.000 0.201 69 K C 2.556 179.203 176.600 0.077 0.000 1.052 69 K CA 1.268 57.589 56.287 0.058 0.000 0.973 69 K CB 0.154 32.717 32.500 0.106 0.000 0.766 69 K HN 0.525 nan 8.250 nan 0.000 0.466 70 S N 0.206 115.929 115.700 0.039 0.000 2.506 70 S HA 0.000 4.471 4.470 0.001 0.000 0.219 70 S C 0.450 175.060 174.600 0.018 0.000 1.031 70 S CA -0.362 57.862 58.200 0.039 0.000 0.911 70 S CB 0.066 63.290 63.200 0.040 0.000 0.812 70 S HN 0.128 nan 8.310 nan 0.000 0.497 71 D N 2.460 122.867 120.400 0.012 0.000 2.520 71 D HA 0.065 4.705 4.640 0.001 0.000 0.243 71 D C -0.459 175.851 176.300 0.015 0.000 1.160 71 D CA 0.337 54.350 54.000 0.022 0.000 0.877 71 D CB 0.172 40.990 40.800 0.030 0.000 1.150 71 D HN 0.268 nan 8.370 nan 0.000 0.494 72 I N 5.504 126.066 120.570 -0.013 0.000 2.352 72 I HA 0.075 4.245 4.170 0.001 0.000 0.290 72 I C 0.090 176.203 176.117 -0.007 0.000 1.036 72 I CA -0.784 60.461 61.300 -0.092 0.000 1.336 72 I CB 0.228 38.193 38.000 -0.060 0.000 1.407 72 I HN 0.323 nan 8.210 nan 0.000 0.497 73 Y N 3.975 124.324 120.300 0.081 0.000 2.618 73 Y HA 0.656 5.207 4.550 0.001 0.000 0.326 73 Y C 0.138 176.112 175.900 0.123 0.000 1.168 73 Y CA -1.683 56.466 58.100 0.082 0.000 1.269 73 Y CB 0.594 39.097 38.460 0.071 0.000 1.388 73 Y HN 0.389 nan 8.280 nan 0.000 0.528 74 S N 0.964 116.913 115.700 0.416 0.000 2.451 74 S HA 0.694 5.164 4.470 0.001 0.000 0.301 74 S C -1.333 173.497 174.600 0.384 0.000 1.116 74 S CA -0.363 58.002 58.200 0.275 0.000 1.093 74 S CB -0.189 63.090 63.200 0.131 0.000 1.017 74 S HN 0.853 nan 8.310 nan 0.000 0.482 75 Y N 1.297 121.714 120.300 0.195 0.000 2.705 75 Y HA 0.815 5.365 4.550 0.001 0.000 0.332 75 Y C -0.893 175.070 175.900 0.105 0.000 1.221 75 Y CA -0.584 57.607 58.100 0.153 0.000 1.059 75 Y CB 0.897 39.495 38.460 0.230 0.000 1.298 75 Y HN 0.809 nan 8.280 nan 0.000 0.459 76 S N 0.976 116.777 115.700 0.168 0.000 2.578 76 S HA 0.466 4.936 4.470 0.001 0.000 0.272 76 S C -2.354 172.348 174.600 0.170 0.000 1.145 76 S CA -0.939 57.264 58.200 0.004 0.000 0.835 76 S CB 1.322 64.509 63.200 -0.022 0.000 1.104 76 S HN 0.766 nan 8.310 nan 0.000 0.458 77 L N 2.476 123.770 121.223 0.118 0.000 2.387 77 L HA 0.412 4.752 4.340 0.001 0.000 0.267 77 L C 0.416 177.351 176.870 0.109 0.000 1.197 77 L CA 0.278 55.200 54.840 0.138 0.000 1.070 77 L CB -0.319 41.804 42.059 0.107 0.000 1.349 77 L HN 0.640 nan 8.230 nan 0.000 0.422 78 K N 2.940 123.418 120.400 0.129 0.000 2.294 78 K HA 0.059 4.380 4.320 0.001 0.000 0.288 78 K C 0.452 177.144 176.600 0.154 0.000 1.072 78 K CA -0.114 56.238 56.287 0.107 0.000 0.960 78 K CB 0.169 32.718 32.500 0.083 0.000 1.043 78 K HN 0.496 nan 8.250 nan 0.000 0.455 79 E N 2.075 122.346 120.200 0.118 0.000 2.291 79 E HA -0.223 4.127 4.350 0.001 0.000 0.181 79 E C 0.360 177.060 176.600 0.166 0.000 1.480 79 E CA 0.957 57.438 56.400 0.135 0.000 0.674 79 E CB -2.052 27.735 29.700 0.143 0.000 1.108 79 E HN 0.895 nan 8.360 nan 0.000 0.357 80 G N 0.920 109.763 108.800 0.073 0.000 2.296 80 G HA2 -0.335 3.625 3.960 0.001 0.000 0.282 80 G HA3 -0.335 3.625 3.960 0.001 0.000 0.282 80 G C -0.288 174.539 174.900 -0.121 0.000 1.014 80 G CA 0.793 45.879 45.100 -0.025 0.000 0.812 80 G HN 0.602 nan 8.290 nan 0.000 0.508 81 Y N -0.912 119.409 120.300 0.034 0.000 2.338 81 Y HA 0.519 5.069 4.550 0.001 0.000 0.333 81 Y C 0.811 176.745 175.900 0.056 0.000 0.968 81 Y CA -1.238 56.882 58.100 0.032 0.000 1.123 81 Y CB 1.228 39.700 38.460 0.020 0.000 1.165 81 Y HN 0.127 nan 8.280 nan 0.000 0.452 82 I N 4.637 125.328 120.570 0.202 0.000 2.578 82 I HA 0.074 4.244 4.170 0.001 0.000 0.286 82 I C -0.155 176.064 176.117 0.169 0.000 1.126 82 I CA 0.783 62.195 61.300 0.187 0.000 1.380 82 I CB 0.105 38.162 38.000 0.095 0.000 1.408 82 I HN 0.570 nan 8.210 nan 0.000 0.532 83 T N 5.259 119.927 114.554 0.189 0.000 2.824 83 T HA 0.294 4.644 4.350 0.001 0.000 0.282 83 T C -0.332 174.453 174.700 0.140 0.000 0.993 83 T CA -0.456 61.716 62.100 0.120 0.000 0.967 83 T CB 1.109 70.030 68.868 0.089 0.000 0.960 83 T HN 0.473 nan 8.240 nan 0.000 0.441 84 c N 3.292 121.930 118.600 0.063 0.000 2.585 84 c HA 0.650 5.221 4.570 0.001 0.000 0.406 84 c C 1.623 175.748 174.090 0.058 0.000 1.312 84 c CA -0.441 55.920 56.329 0.052 0.000 1.924 84 c CB -0.513 41.956 42.510 -0.068 0.000 2.578 84 c HN 1.073 nan 8.230 nan 0.000 0.580 85 G N 2.408 111.267 108.800 0.098 0.000 2.588 85 G HA2 0.500 4.460 3.960 0.001 0.000 0.281 85 G HA3 0.500 4.460 3.960 0.001 0.000 0.281 85 G C -0.371 174.553 174.900 0.041 0.000 1.236 85 G CA -0.295 44.845 45.100 0.067 0.000 0.969 85 G HN 0.781 nan 8.290 nan 0.000 0.504 89 T N -0.736 113.826 114.554 0.013 0.000 2.943 89 T HA 0.383 4.733 4.350 0.001 0.000 0.284 89 T C 1.158 175.849 174.700 -0.015 0.000 1.015 89 T CA 0.301 62.401 62.100 -0.000 0.000 1.042 89 T CB 1.943 70.813 68.868 0.003 0.000 1.055 89 T HN 0.513 nan 8.240 nan 0.000 0.500 90 N N -0.104 118.581 118.700 -0.024 0.000 2.094 90 N HA -0.188 4.552 4.740 0.001 0.000 0.191 90 N C 1.612 177.091 175.510 -0.051 0.000 1.023 90 N CA 1.623 54.650 53.050 -0.038 0.000 0.857 90 N CB -0.342 38.122 38.487 -0.038 0.000 1.013 90 N HN 0.700 nan 8.380 nan 0.000 0.426 91 c N 0.938 119.512 118.600 -0.043 0.000 2.436 91 c HA -0.042 4.528 4.570 0.001 0.000 0.277 91 c C 2.559 176.618 174.090 -0.052 0.000 1.241 91 c CA 0.538 56.833 56.329 -0.057 0.000 1.721 91 c CB -1.108 41.375 42.510 -0.046 0.000 2.043 91 c HN 0.553 nan 8.230 nan 0.000 0.472 92 E N 0.632 120.827 120.200 -0.007 0.000 2.049 92 E HA -0.253 4.098 4.350 0.001 0.000 0.198 92 E C 2.039 178.592 176.600 -0.079 0.000 1.007 92 E CA 1.513 57.936 56.400 0.039 0.000 0.809 92 E CB -0.262 29.499 29.700 0.103 0.000 0.749 92 E HN 0.656 nan 8.360 nan 0.000 0.450 93 E N 0.256 120.412 120.200 -0.074 0.000 2.085 93 E HA -0.233 4.118 4.350 0.001 0.000 0.194 93 E C 2.209 178.711 176.600 -0.163 0.000 0.994 93 E CA 0.963 57.295 56.400 -0.114 0.000 0.801 93 E CB 0.054 29.712 29.700 -0.070 0.000 0.743 93 E HN 0.071 nan 8.360 nan 0.000 0.453 94 Q N 0.412 120.129 119.800 -0.139 0.000 2.046 94 Q HA -0.062 4.279 4.340 0.001 0.000 0.200 94 Q C 2.077 177.963 176.000 -0.190 0.000 0.975 94 Q CA 1.117 56.831 55.803 -0.148 0.000 0.836 94 Q CB -0.162 28.503 28.738 -0.120 0.000 0.896 94 Q HN 0.323 nan 8.270 nan 0.000 0.428 95 I N -0.562 119.888 120.570 -0.200 0.000 2.208 95 I HA -0.342 3.828 4.170 0.001 0.000 0.245 95 I C 2.548 178.465 176.117 -0.334 0.000 1.097 95 I CA 1.025 62.205 61.300 -0.199 0.000 1.363 95 I CB -0.378 37.553 38.000 -0.116 0.000 1.051 95 I HN 0.305 nan 8.210 nan 0.000 0.413 96 c N 1.090 119.289 118.600 -0.668 0.000 2.413 96 c HA -0.160 4.411 4.570 0.001 0.000 0.276 96 c C 2.833 176.621 174.090 -0.502 0.000 1.248 96 c CA 1.144 56.848 56.329 -1.041 0.000 1.742 96 c CB -0.934 40.933 42.510 -1.071 0.000 2.017 96 c HN 0.444 nan 8.230 nan 0.000 0.481 97 E N -0.005 119.993 120.200 -0.336 0.000 2.077 97 E HA -0.170 4.180 4.350 0.001 0.000 0.193 97 E C 2.308 178.764 176.600 -0.240 0.000 0.989 97 E CA 1.675 57.932 56.400 -0.237 0.000 0.800 97 E CB -0.707 28.884 29.700 -0.182 0.000 0.746 97 E HN 0.777 nan 8.360 nan 0.000 0.452 98 c N 1.362 119.810 118.600 -0.253 0.000 2.413 98 c HA -0.152 4.418 4.570 0.001 0.000 0.277 98 c C 2.308 176.203 174.090 -0.324 0.000 1.228 98 c CA 0.785 56.926 56.329 -0.312 0.000 1.731 98 c CB -0.907 41.378 42.510 -0.374 0.000 2.042 98 c HN 0.414 nan 8.230 nan 0.000 0.468 99 D N 0.097 120.273 120.400 -0.373 0.000 2.104 99 D HA -0.141 4.499 4.640 0.001 0.000 0.194 99 D C 2.247 178.353 176.300 -0.323 0.000 0.994 99 D CA 1.107 54.749 54.000 -0.597 0.000 0.830 99 D CB -0.551 40.014 40.800 -0.392 0.000 0.959 99 D HN 0.480 nan 8.370 nan 0.000 0.452 100 R N 0.577 120.926 120.500 -0.253 0.000 2.080 100 R HA -0.137 4.204 4.340 0.001 0.000 0.236 100 R C 2.220 178.429 176.300 -0.152 0.000 1.137 100 R CA 1.308 57.305 56.100 -0.171 0.000 0.943 100 R CB -0.403 29.802 30.300 -0.158 0.000 0.846 100 R HN 0.026 nan 8.270 nan 0.000 0.431 101 V N 0.984 120.793 119.914 -0.175 0.000 2.343 101 V HA -0.250 3.870 4.120 0.001 0.000 0.247 101 V C 2.474 178.426 176.094 -0.236 0.000 1.051 101 V CA 1.938 64.135 62.300 -0.171 0.000 1.036 101 V CB -0.777 30.947 31.823 -0.166 0.000 0.654 101 V HN 0.589 nan 8.190 nan 0.000 0.451 102 A N 0.074 122.719 122.820 -0.292 0.000 1.877 102 A HA -0.150 4.170 4.320 0.001 0.000 0.216 102 A C 2.468 179.627 177.584 -0.708 0.000 1.186 102 A CA 2.200 53.927 52.037 -0.517 0.000 0.620 102 A CB -0.940 17.797 19.000 -0.438 0.000 0.822 102 A HN 0.584 nan 8.150 nan 0.000 0.443 103 A N -0.237 122.417 122.820 -0.277 0.000 1.917 103 A HA -0.235 4.085 4.320 0.001 0.000 0.219 103 A C 1.925 179.414 177.584 -0.159 0.000 1.182 103 A CA 1.920 53.874 52.037 -0.138 0.000 0.633 103 A CB -0.573 18.442 19.000 0.025 0.000 0.819 103 A HN 0.670 nan 8.150 nan 0.000 0.448 104 E N -1.440 118.667 120.200 -0.156 0.000 2.158 104 E HA -0.123 4.228 4.350 0.001 0.000 0.191 104 E C 2.002 178.539 176.600 -0.105 0.000 0.982 104 E CA 0.792 57.134 56.400 -0.097 0.000 0.823 104 E CB -0.334 29.326 29.700 -0.068 0.000 0.766 104 E HN 0.686 nan 8.360 nan 0.000 0.468 105 c N 0.514 118.993 118.600 -0.202 0.000 2.422 105 c HA -0.134 4.437 4.570 0.001 0.000 0.279 105 c C 2.254 176.312 174.090 -0.053 0.000 1.305 105 c CA 0.470 56.701 56.329 -0.163 0.000 1.757 105 c CB -1.083 41.271 42.510 -0.260 0.000 1.962 105 c HN 0.313 nan 8.230 nan 0.000 0.499 106 F N 1.105 120.990 119.950 -0.108 0.000 2.134 106 F HA 0.004 4.531 4.527 0.001 0.000 0.299 106 F C 2.679 178.445 175.800 -0.056 0.000 1.097 106 F CA 1.458 59.371 58.000 -0.145 0.000 1.264 106 F CB -1.172 37.574 39.000 -0.424 0.000 1.001 106 F HN 0.239 nan 8.300 nan 0.000 0.479 107 R N 0.549 121.117 120.500 0.115 0.000 2.073 107 R HA -0.133 4.207 4.340 0.001 0.000 0.234 107 R C 2.332 178.670 176.300 0.063 0.000 1.134 107 R CA 1.309 57.448 56.100 0.064 0.000 0.952 107 R CB -0.233 30.075 30.300 0.013 0.000 0.850 107 R HN 0.206 nan 8.270 nan 0.000 0.433 108 R N -0.067 120.461 120.500 0.046 0.000 2.193 108 R HA -0.041 4.300 4.340 0.001 0.000 0.229 108 R C 1.095 177.437 176.300 0.070 0.000 1.110 108 R CA 0.858 56.983 56.100 0.042 0.000 0.988 108 R CB -0.120 30.193 30.300 0.021 0.000 0.871 108 R HN 0.302 nan 8.270 nan 0.000 0.458 109 N N 0.280 119.045 118.700 0.109 0.000 2.235 109 N HA -0.007 4.734 4.740 0.001 0.000 0.209 109 N C 1.033 176.652 175.510 0.180 0.000 1.122 109 N CA -0.006 53.126 53.050 0.137 0.000 0.845 109 N CB 0.524 39.103 38.487 0.154 0.000 1.004 109 N HN 0.049 nan 8.380 nan 0.000 0.499 110 L N 1.847 123.169 121.223 0.164 0.000 2.079 110 L HA -0.190 4.150 4.340 0.001 0.000 0.210 110 L C 1.499 178.470 176.870 0.168 0.000 1.081 110 L CA 1.871 56.813 54.840 0.170 0.000 0.752 110 L CB -0.794 41.317 42.059 0.088 0.000 0.896 110 L HN 0.272 nan 8.230 nan 0.000 0.433 111 D N -2.770 117.705 120.400 0.125 0.000 2.218 111 D HA -0.172 4.468 4.640 0.001 0.000 0.204 111 D C 1.508 177.890 176.300 0.138 0.000 0.976 111 D CA 1.307 55.373 54.000 0.110 0.000 0.853 111 D CB -0.508 40.340 40.800 0.079 0.000 0.939 111 D HN 0.436 nan 8.370 nan 0.000 0.481 112 T N -3.925 110.727 114.554 0.164 0.000 3.134 112 T HA 0.080 4.430 4.350 0.001 0.000 0.260 112 T C 0.033 174.875 174.700 0.237 0.000 1.027 112 T CA -0.866 61.336 62.100 0.170 0.000 0.913 112 T CB -0.834 68.116 68.868 0.135 0.000 1.046 112 T HN 0.182 nan 8.240 nan 0.000 0.553 113 Y N 3.059 123.448 120.300 0.149 0.000 2.632 113 Y HA 0.280 4.830 4.550 0.001 0.000 0.329 113 Y C 0.241 176.289 175.900 0.246 0.000 1.174 113 Y CA -0.698 57.520 58.100 0.197 0.000 1.469 113 Y CB 0.213 38.744 38.460 0.119 0.000 1.242 113 Y HN 0.265 nan 8.280 nan 0.000 0.540 114 N N 5.982 124.769 118.700 0.144 0.000 2.479 114 N HA 0.103 4.843 4.740 0.001 0.000 0.261 114 N C 0.104 175.622 175.510 0.013 0.000 0.979 114 N CA -0.341 52.775 53.050 0.110 0.000 0.930 114 N CB 0.666 39.154 38.487 0.001 0.000 1.172 114 N HN 0.877 nan 8.380 nan 0.000 0.499 115 N N 2.086 120.895 118.700 0.182 0.000 2.364 115 N HA -0.116 4.624 4.740 0.001 0.000 0.183 115 N C 1.517 177.017 175.510 -0.017 0.000 1.022 115 N CA 0.662 53.819 53.050 0.180 0.000 0.883 115 N CB 0.176 38.773 38.487 0.183 0.000 0.965 115 N HN 0.603 nan 8.380 nan 0.000 0.438 116 G N -0.720 107.992 108.800 -0.147 0.000 2.598 116 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 116 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 116 G C 0.796 175.540 174.900 -0.260 0.000 1.131 116 G CA 0.312 45.281 45.100 -0.219 0.000 0.785 116 G HN 0.314 nan 8.290 nan 0.000 0.539 117 Y N -0.434 119.666 120.300 -0.334 0.000 2.478 117 Y HA 0.410 4.960 4.550 0.001 0.000 0.261 117 Y C 1.609 177.106 175.900 -0.672 0.000 1.127 117 Y CA -1.057 56.665 58.100 -0.631 0.000 1.288 117 Y CB 0.010 37.728 38.460 -1.236 0.000 1.084 117 Y HN 0.043 nan 8.280 nan 0.000 0.530 118 M N 0.040 119.448 119.600 -0.321 0.000 2.239 118 M HA 0.049 4.529 4.480 0.001 0.000 0.348 118 M C -0.464 175.770 176.300 -0.110 0.000 1.239 118 M CA 0.388 55.535 55.300 -0.256 0.000 1.114 118 M CB 0.009 32.500 32.600 -0.182 0.000 1.641 118 M HN 0.357 nan 8.290 nan 0.000 0.453 119 F N 2.301 122.296 119.950 0.076 0.000 3.080 119 F HA -0.284 4.243 4.527 0.000 0.000 0.292 119 F C -0.648 175.181 175.800 0.048 0.000 0.891 119 F CA 0.500 58.507 58.000 0.012 0.000 1.086 119 F CB -2.925 36.015 39.000 -0.100 0.000 1.095 119 F HN 0.540 nan 8.300 nan 0.000 0.633 120 Y N 2.238 122.573 120.300 0.058 0.000 2.402 120 Y HA 0.389 4.940 4.550 0.001 0.000 0.333 120 Y C 1.187 177.122 175.900 0.058 0.000 1.076 120 Y CA -0.712 57.415 58.100 0.044 0.000 1.299 120 Y CB 0.414 38.875 38.460 0.002 0.000 1.197 120 Y HN 0.027 nan 8.280 nan 0.000 0.517 121 R N 5.017 125.332 120.500 -0.307 0.000 2.484 121 R HA -0.059 4.281 4.340 0.001 0.000 0.293 121 R C 0.069 176.307 176.300 -0.104 0.000 1.023 121 R CA 0.112 56.100 56.100 -0.187 0.000 1.037 121 R CB 0.172 30.325 30.300 -0.246 0.000 0.951 121 R HN 0.812 nan 8.270 nan 0.000 0.418 125 K N 0.724 121.085 120.400 -0.065 0.000 2.505 125 K HA 0.347 4.667 4.320 0.001 0.000 0.192 125 K C -0.055 176.623 176.600 0.130 0.000 1.025 125 K CA 0.530 56.801 56.287 -0.026 0.000 1.086 125 K CB -0.137 32.220 32.500 -0.240 0.000 0.840 125 K HN 0.422 nan 8.250 nan 0.000 0.514 126 c N 1.724 120.388 118.600 0.107 0.000 2.285 126 c HA 0.150 4.720 4.570 0.001 0.000 0.361 126 c C 0.447 174.562 174.090 0.042 0.000 1.361 126 c CA -0.476 55.910 56.329 0.095 0.000 1.775 126 c CB -1.228 41.308 42.510 0.043 0.000 2.409 126 c HN 0.195 nan 8.230 nan 0.000 0.572 127 T N 3.782 118.361 114.554 0.043 0.000 2.747 127 T HA 0.371 4.721 4.350 0.001 0.000 0.301 127 T C -0.064 174.653 174.700 0.029 0.000 0.952 127 T CA 0.344 62.461 62.100 0.029 0.000 0.983 127 T CB -0.078 68.803 68.868 0.022 0.000 0.930 127 T HN 0.763 nan 8.240 nan 0.000 0.494 128 E N 1.286 121.502 120.200 0.026 0.000 2.403 128 E HA 0.125 4.475 4.350 0.001 0.000 0.280 128 E C -1.378 175.238 176.600 0.027 0.000 1.101 128 E CA -1.083 55.331 56.400 0.024 0.000 0.856 128 E CB 0.233 29.946 29.700 0.021 0.000 1.303 128 E HN 0.248 nan 8.360 nan 0.000 0.441 129 T N 1.809 116.378 114.554 0.024 0.000 2.736 129 T HA 0.115 4.466 4.350 0.001 0.000 0.275 129 T C 0.241 174.964 174.700 0.040 0.000 0.962 129 T CA 0.136 62.254 62.100 0.030 0.000 1.214 129 T CB -0.285 68.597 68.868 0.023 0.000 0.904 129 T HN 0.396 nan 8.240 nan 0.000 0.529 130 S N 4.038 119.778 115.700 0.066 0.000 2.563 130 S HA 0.004 4.474 4.470 0.001 0.000 0.294 130 S C 0.853 175.511 174.600 0.096 0.000 1.279 130 S CA -0.369 57.900 58.200 0.115 0.000 1.069 130 S CB 0.423 63.719 63.200 0.159 0.000 0.828 130 S HN 0.637 nan 8.310 nan 0.000 0.497 131 E N 1.777 122.004 120.200 0.046 0.000 2.425 131 E HA 0.048 4.399 4.350 0.001 0.000 0.258 131 E C 0.199 176.881 176.600 0.138 0.000 1.151 131 E CA 0.121 56.499 56.400 -0.037 0.000 0.958 131 E CB 0.449 29.906 29.700 -0.406 0.000 0.968 131 E HN 0.573 nan 8.360 nan 0.000 0.451 132 E N 0.374 120.663 120.200 0.149 0.000 2.212 132 E HA 0.216 4.566 4.350 0.001 0.000 0.270 132 E C -0.494 176.268 176.600 0.271 0.000 0.956 132 E CA -0.588 55.924 56.400 0.187 0.000 0.825 132 E CB 1.672 31.430 29.700 0.097 0.000 1.167 132 E HN 0.436 nan 8.360 nan 0.000 0.400 133 c N 0.000 118.685 118.600 0.141 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.332 56.329 0.005 0.000 1.963 133 c CB 0.000 42.439 42.510 -0.119 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568