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 3k12_1_B DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAAR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.339 175.328 0.018 0.000 0.993 4 H CA 0.000 56.055 56.048 0.012 0.000 1.023 4 H CB 0.000 29.766 29.762 0.006 0.000 1.292 5 I N 2.088 122.548 120.570 -0.183 0.000 2.389 5 I HA 0.252 4.422 4.170 0.000 0.000 0.288 5 I C -0.262 175.909 176.117 0.091 0.000 0.999 5 I CA -0.310 60.955 61.300 -0.059 0.000 1.129 5 I CB 1.860 39.764 38.000 -0.160 0.000 1.288 5 I HN 0.253 nan 8.210 nan 0.000 0.444 6 E N 6.403 126.658 120.200 0.093 0.000 2.183 6 E HA 0.527 4.877 4.350 0.000 0.000 0.271 6 E C -0.939 175.687 176.600 0.043 0.000 0.919 6 E CA -0.860 55.572 56.400 0.053 0.000 0.781 6 E CB 2.020 31.785 29.700 0.108 0.000 1.140 6 E HN 0.456 nan 8.360 nan 0.000 0.402 7 R N 2.812 123.242 120.500 -0.116 0.000 2.599 7 R HA 0.475 4.815 4.340 0.000 0.000 0.295 7 R C -0.991 175.156 176.300 -0.255 0.000 0.963 7 R CA -0.657 55.416 56.100 -0.046 0.000 0.883 7 R CB 1.374 31.660 30.300 -0.023 0.000 1.171 7 R HN 0.350 nan 8.270 nan 0.000 0.450 8 F N 1.115 121.073 119.950 0.013 0.000 2.493 8 F HA 0.358 4.885 4.527 0.000 0.000 0.329 8 F C 0.340 176.146 175.800 0.010 0.000 1.126 8 F CA -0.697 57.311 58.000 0.012 0.000 0.937 8 F CB 2.077 41.083 39.000 0.011 0.000 1.146 8 F HN 0.270 nan 8.300 nan 0.000 0.442 9 E N 2.014 122.296 120.200 0.137 0.000 2.244 9 E HA 0.731 5.081 4.350 0.000 0.000 0.266 9 E C -1.367 175.284 176.600 0.086 0.000 0.914 9 E CA -1.109 55.344 56.400 0.089 0.000 0.794 9 E CB 3.200 32.925 29.700 0.042 0.000 1.210 9 E HN 0.248 nan 8.360 nan 0.000 0.414 10 V N 2.018 121.971 119.914 0.065 0.000 2.588 10 V HA 0.285 4.405 4.120 0.000 0.000 0.304 10 V C -0.615 175.502 176.094 0.038 0.000 1.042 10 V CA -0.825 61.506 62.300 0.052 0.000 0.877 10 V CB 1.972 33.824 31.823 0.048 0.000 0.996 10 V HN 0.401 nan 8.190 nan 0.000 0.425 11 V N 5.299 125.233 119.914 0.033 0.000 2.398 11 V HA 0.542 4.662 4.120 0.000 0.000 0.286 11 V C -0.099 176.010 176.094 0.026 0.000 1.026 11 V CA -0.808 61.508 62.300 0.027 0.000 0.868 11 V CB 1.731 33.567 31.823 0.022 0.000 0.982 11 V HN 0.705 nan 8.190 nan 0.000 0.443 12 K N 5.221 125.636 120.400 0.025 0.000 2.221 12 K HA 0.668 4.988 4.320 0.000 0.000 0.258 12 K C -0.620 175.994 176.600 0.024 0.000 0.944 12 K CA -0.619 55.683 56.287 0.025 0.000 0.823 12 K CB 2.656 35.172 32.500 0.027 0.000 1.113 12 K HN 0.657 nan 8.250 nan 0.000 0.431 13 R N 1.594 122.107 120.500 0.022 0.000 2.750 13 R HA 0.538 4.878 4.340 0.000 0.000 0.281 13 R C -0.320 175.993 176.300 0.022 0.000 0.972 13 R CA -1.009 55.103 56.100 0.021 0.000 0.912 13 R CB 2.496 32.806 30.300 0.018 0.000 1.187 13 R HN 0.428 nan 8.270 nan 0.000 0.464 14 R N 1.065 121.578 120.500 0.022 0.000 2.575 14 R HA 0.485 4.825 4.340 0.000 0.000 0.293 14 R C -1.327 174.984 176.300 0.019 0.000 0.983 14 R CA -0.510 55.603 56.100 0.022 0.000 0.887 14 R CB 2.094 32.408 30.300 0.024 0.000 1.184 14 R HN 0.827 nan 8.270 nan 0.000 0.445 15 A N 4.280 127.111 122.820 0.018 0.000 2.350 15 A HA 0.230 4.550 4.320 0.000 0.000 0.293 15 A C -0.090 177.507 177.584 0.022 0.000 1.231 15 A CA -0.297 51.752 52.037 0.019 0.000 0.883 15 A CB 0.321 19.331 19.000 0.016 0.000 1.133 15 A HN 0.733 nan 8.150 nan 0.000 0.533 19 L N 3.480 124.804 121.223 0.169 0.000 2.282 19 L HA 0.519 4.859 4.340 0.000 0.000 0.288 19 L C 0.110 177.126 176.870 0.243 0.000 1.033 19 L CA -0.475 54.475 54.840 0.184 0.000 0.807 19 L CB 1.572 43.694 42.059 0.105 0.000 1.209 19 L HN 0.890 nan 8.230 nan 0.000 0.423 20 H N 3.224 122.391 119.070 0.162 0.000 2.887 20 H HA 0.296 4.853 4.556 0.002 0.000 0.300 20 H C 0.636 176.023 175.328 0.099 0.000 1.038 20 H CA 0.331 56.458 56.048 0.131 0.000 1.352 20 H CB 1.267 31.135 29.762 0.177 0.000 1.473 20 H HN 0.848 nan 8.280 nan 0.000 0.503 21 G N 5.173 113.920 108.800 -0.088 0.000 2.672 21 G HA2 -0.445 3.515 3.960 0.000 0.000 0.332 21 G HA3 -0.445 3.515 3.960 0.000 0.000 0.332 21 G C 0.690 175.565 174.900 -0.041 0.000 1.213 21 G CA 0.800 45.836 45.100 -0.108 0.000 0.980 21 G HN 0.623 nan 8.290 nan 0.000 0.548 22 N N 1.746 120.411 118.700 -0.057 0.000 2.251 22 N HA 0.280 5.020 4.740 0.000 0.000 0.217 22 N C -0.119 175.371 175.510 -0.034 0.000 1.124 22 N CA 0.783 53.814 53.050 -0.033 0.000 0.843 22 N CB 0.616 39.083 38.487 -0.035 0.000 1.024 22 N HN 0.498 nan 8.380 nan 0.000 0.501 23 T N 0.123 114.665 114.554 -0.020 0.000 2.823 23 T HA 0.462 4.812 4.350 0.000 0.000 0.279 23 T C -0.026 174.625 174.700 -0.082 0.000 0.998 23 T CA -0.467 61.586 62.100 -0.080 0.000 0.994 23 T CB 2.461 71.286 68.868 -0.072 0.000 0.960 23 T HN -0.306 nan 8.240 nan 0.000 0.448 24 V N 3.947 123.741 119.914 -0.200 0.000 2.384 24 V HA 0.399 4.519 4.120 0.000 0.000 0.287 24 V C -1.172 174.761 176.094 -0.268 0.000 1.020 24 V CA -0.900 61.335 62.300 -0.108 0.000 0.850 24 V CB 0.560 32.353 31.823 -0.050 0.000 0.987 24 V HN 0.819 nan 8.190 nan 0.000 0.436 25 Y N 4.919 125.245 120.300 0.043 0.000 2.331 25 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 25 Y C 0.271 176.187 175.900 0.026 0.000 0.976 25 Y CA -0.557 57.563 58.100 0.034 0.000 1.137 25 Y CB 1.389 39.867 38.460 0.030 0.000 1.172 25 Y HN 0.451 nan 8.280 nan 0.000 0.478 26 I N 2.837 123.484 120.570 0.127 0.000 2.412 26 I HA 0.454 4.624 4.170 0.000 0.000 0.296 26 I C 0.905 177.065 176.117 0.072 0.000 0.987 26 I CA -0.854 60.495 61.300 0.082 0.000 1.180 26 I CB 1.563 39.592 38.000 0.047 0.000 1.340 26 I HN 0.757 nan 8.210 nan 0.000 0.455 27 G N 3.257 112.086 108.800 0.048 0.000 2.667 27 G HA2 0.342 4.302 3.960 0.000 0.000 0.250 27 G HA3 0.342 4.302 3.960 0.000 0.000 0.250 27 G C 0.406 175.305 174.900 -0.003 0.000 1.212 27 G CA -0.394 44.721 45.100 0.025 0.000 0.874 27 G HN 0.847 nan 8.290 nan 0.000 0.561 28 G N -0.222 108.566 108.800 -0.020 0.000 2.265 28 G HA2 0.371 4.331 3.960 0.000 0.000 0.240 28 G HA3 0.371 4.331 3.960 0.000 0.000 0.240 28 G C -0.041 174.792 174.900 -0.112 0.000 1.270 28 G CA -0.046 45.018 45.100 -0.060 0.000 0.901 28 G HN 0.432 nan 8.290 nan 0.000 0.507 29 Q N 0.293 120.015 119.800 -0.130 0.000 2.333 29 Q HA 0.514 4.854 4.340 0.000 0.000 0.267 29 Q C 0.102 175.939 176.000 -0.273 0.000 1.012 29 Q CA -0.673 55.030 55.803 -0.168 0.000 0.824 29 Q CB 2.055 30.735 28.738 -0.097 0.000 1.290 29 Q HN 0.631 nan 8.270 nan 0.000 0.449 30 V N -1.649 118.030 119.914 -0.392 0.000 3.126 30 V HA 0.954 5.075 4.120 0.000 0.000 0.314 30 V C -0.281 175.597 176.094 -0.359 0.000 1.138 30 V CA -1.339 60.616 62.300 -0.574 0.000 1.034 30 V CB 1.593 32.576 31.823 -1.399 0.000 1.075 30 V HN 0.780 nan 8.190 nan 0.000 0.442 31 A N 0.806 123.457 122.820 -0.281 0.000 2.477 31 A HA 0.311 4.632 4.320 0.000 0.000 0.246 31 A C 0.849 178.412 177.584 -0.035 0.000 1.078 31 A CA 0.179 52.155 52.037 -0.102 0.000 0.770 31 A CB -0.254 18.736 19.000 -0.016 0.000 1.011 31 A HN 0.965 nan 8.150 nan 0.000 0.494 32 D N 0.520 120.916 120.400 -0.007 0.000 2.178 32 D HA -0.097 4.543 4.640 0.000 0.000 0.202 32 D C -0.126 176.220 176.300 0.077 0.000 0.974 32 D CA 1.544 55.566 54.000 0.036 0.000 0.841 32 D CB 0.231 41.044 40.800 0.022 0.000 0.953 32 D HN 0.669 nan 8.370 nan 0.000 0.478 33 D N -0.031 120.411 120.400 0.069 0.000 2.454 33 D HA 0.131 4.771 4.640 0.000 0.000 0.247 33 D C -2.148 174.213 176.300 0.102 0.000 1.129 33 D CA -2.177 51.872 54.000 0.081 0.000 0.877 33 D CB 1.822 42.654 40.800 0.054 0.000 1.082 33 D HN -0.133 nan 8.370 nan 0.000 0.537 34 P HA 0.023 nan 4.420 nan 0.000 0.255 34 P C 0.838 178.207 177.300 0.116 0.000 1.301 34 P CA 0.155 63.367 63.100 0.186 0.000 0.817 34 P CB 0.072 31.953 31.700 0.301 0.000 1.259 35 S N -1.444 114.304 115.700 0.080 0.000 2.489 35 S HA 0.075 4.545 4.470 0.000 0.000 0.228 35 S C 1.357 175.988 174.600 0.052 0.000 0.995 35 S CA 0.112 58.345 58.200 0.055 0.000 0.934 35 S CB -1.202 62.023 63.200 0.040 0.000 0.771 35 S HN 0.190 nan 8.310 nan 0.000 0.522 36 G N 2.342 111.176 108.800 0.056 0.000 2.594 36 G HA2 0.378 4.338 3.960 0.000 0.000 0.243 36 G HA3 0.378 4.338 3.960 0.000 0.000 0.243 36 G C -0.211 174.720 174.900 0.052 0.000 1.229 36 G CA -0.097 45.031 45.100 0.046 0.000 0.843 36 G HN 0.539 nan 8.290 nan 0.000 0.578 37 D N 0.073 120.499 120.400 0.042 0.000 2.393 37 D HA 0.002 4.643 4.640 0.000 0.000 0.246 37 D C 1.603 177.933 176.300 0.049 0.000 1.275 37 D CA -0.785 53.243 54.000 0.046 0.000 0.979 37 D CB 0.443 41.263 40.800 0.034 0.000 1.101 37 D HN 0.155 nan 8.370 nan 0.000 0.505 38 I N -0.307 120.296 120.570 0.055 0.000 2.208 38 I HA -0.312 3.859 4.170 0.000 0.000 0.245 38 I C 2.070 178.202 176.117 0.024 0.000 1.097 38 I CA 1.842 63.172 61.300 0.050 0.000 1.363 38 I CB -0.549 37.487 38.000 0.060 0.000 1.051 38 I HN 0.358 nan 8.210 nan 0.000 0.413 39 Q N 0.085 119.898 119.800 0.022 0.000 2.061 39 Q HA -0.260 4.081 4.340 0.000 0.000 0.204 39 Q C 2.025 178.025 176.000 -0.000 0.000 0.984 39 Q CA 2.273 58.083 55.803 0.012 0.000 0.846 39 Q CB -0.426 28.325 28.738 0.021 0.000 0.902 39 Q HN 0.664 nan 8.270 nan 0.000 0.421 40 D N -0.339 120.067 120.400 0.010 0.000 2.117 40 D HA -0.165 4.475 4.640 0.000 0.000 0.198 40 D C 1.760 178.054 176.300 -0.009 0.000 0.982 40 D CA 1.151 55.155 54.000 0.007 0.000 0.828 40 D CB 0.132 40.944 40.800 0.020 0.000 0.967 40 D HN 0.234 nan 8.370 nan 0.000 0.464 41 Q N -0.692 119.108 119.800 0.000 0.000 2.079 41 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 41 Q C 2.177 178.144 176.000 -0.056 0.000 0.974 41 Q CA 1.603 57.399 55.803 -0.011 0.000 0.840 41 Q CB -0.084 28.668 28.738 0.023 0.000 0.898 41 Q HN 0.328 nan 8.270 nan 0.000 0.430 42 T N 0.879 115.397 114.554 -0.061 0.000 2.708 42 T HA -0.143 4.207 4.350 0.000 0.000 0.266 42 T C 1.760 176.323 174.700 -0.228 0.000 1.037 42 T CA 1.111 63.144 62.100 -0.110 0.000 1.146 42 T CB -0.144 68.683 68.868 -0.069 0.000 0.865 42 T HN 0.254 nan 8.240 nan 0.000 0.435 43 R N 0.880 121.258 120.500 -0.203 0.000 2.081 43 R HA -0.090 4.251 4.340 0.000 0.000 0.235 43 R C 2.781 178.964 176.300 -0.196 0.000 1.131 43 R CA 1.398 57.338 56.100 -0.266 0.000 0.960 43 R CB -0.301 29.954 30.300 -0.075 0.000 0.856 43 R HN 0.545 nan 8.270 nan 0.000 0.436 44 Q N 0.377 120.114 119.800 -0.105 0.000 2.061 44 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 44 Q C 2.222 178.166 176.000 -0.094 0.000 0.984 44 Q CA 1.524 57.287 55.803 -0.066 0.000 0.846 44 Q CB -0.191 28.523 28.738 -0.041 0.000 0.902 44 Q HN 0.372 nan 8.270 nan 0.000 0.421 45 I N 0.518 121.011 120.570 -0.129 0.000 2.179 45 I HA -0.304 3.866 4.170 0.000 0.000 0.242 45 I C 2.177 178.206 176.117 -0.147 0.000 1.088 45 I CA 1.119 62.343 61.300 -0.128 0.000 1.357 45 I CB -0.252 37.672 38.000 -0.126 0.000 1.051 45 I HN 0.188 nan 8.210 nan 0.000 0.409 46 L N 0.193 121.239 121.223 -0.294 0.000 2.083 46 L HA -0.209 4.132 4.340 0.000 0.000 0.209 46 L C 2.471 179.281 176.870 -0.100 0.000 1.083 46 L CA 1.409 56.003 54.840 -0.410 0.000 0.752 46 L CB -0.578 40.709 42.059 -1.286 0.000 0.899 46 L HN 0.273 nan 8.230 nan 0.000 0.433 47 E N -0.120 120.055 120.200 -0.042 0.000 2.072 47 E HA -0.184 4.167 4.350 0.000 0.000 0.191 47 E C 1.925 178.561 176.600 0.059 0.000 0.985 47 E CA 0.970 57.439 56.400 0.114 0.000 0.801 47 E CB -0.057 29.701 29.700 0.096 0.000 0.750 47 E HN 0.444 nan 8.360 nan 0.000 0.452 48 N N 0.853 119.557 118.700 0.008 0.000 2.120 48 N HA -0.126 4.614 4.740 0.000 0.000 0.188 48 N C 1.880 177.401 175.510 0.018 0.000 1.024 48 N CA 0.905 53.958 53.050 0.005 0.000 0.852 48 N CB -0.164 38.310 38.487 -0.020 0.000 1.003 48 N HN 0.179 nan 8.380 nan 0.000 0.424 49 I N 1.218 121.799 120.570 0.019 0.000 2.208 49 I HA -0.257 3.914 4.170 0.000 0.000 0.245 49 I C 1.725 177.884 176.117 0.070 0.000 1.097 49 I CA 1.077 62.404 61.300 0.045 0.000 1.363 49 I CB -0.237 37.796 38.000 0.055 0.000 1.051 49 I HN 0.002 nan 8.210 nan 0.000 0.413 50 D N 0.575 121.034 120.400 0.098 0.000 2.106 50 D HA -0.245 4.395 4.640 0.000 0.000 0.191 50 D C 2.208 178.540 176.300 0.053 0.000 0.997 50 D CA 1.368 55.422 54.000 0.090 0.000 0.834 50 D CB -0.308 40.557 40.800 0.108 0.000 0.956 50 D HN 0.283 nan 8.370 nan 0.000 0.448 51 R N 0.408 120.935 120.500 0.046 0.000 2.073 51 R HA -0.094 4.247 4.340 0.000 0.000 0.234 51 R C 2.587 178.904 176.300 0.027 0.000 1.134 51 R CA 0.858 56.977 56.100 0.030 0.000 0.952 51 R CB -0.379 29.937 30.300 0.026 0.000 0.850 51 R HN 0.171 nan 8.270 nan 0.000 0.433 52 L N 0.732 121.972 121.223 0.029 0.000 2.017 52 L HA -0.205 4.135 4.340 0.000 0.000 0.208 52 L C 2.542 179.429 176.870 0.029 0.000 1.073 52 L CA 1.240 56.097 54.840 0.028 0.000 0.745 52 L CB -0.435 41.640 42.059 0.027 0.000 0.894 52 L HN 0.269 nan 8.230 nan 0.000 0.432 53 L N -0.784 120.460 121.223 0.035 0.000 2.017 53 L HA -0.240 4.100 4.340 0.000 0.000 0.208 53 L C 2.780 179.665 176.870 0.024 0.000 1.073 53 L CA 1.239 56.099 54.840 0.032 0.000 0.745 53 L CB -0.644 41.442 42.059 0.044 0.000 0.894 53 L HN 0.406 nan 8.230 nan 0.000 0.432 54 Q N 0.317 120.130 119.800 0.022 0.000 2.152 54 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 54 Q C 2.300 178.307 176.000 0.013 0.000 0.985 54 Q CA 2.294 58.105 55.803 0.014 0.000 0.863 54 Q CB -0.060 28.684 28.738 0.011 0.000 0.904 54 Q HN 0.613 nan 8.270 nan 0.000 0.422 55 S N -0.551 115.159 115.700 0.016 0.000 2.474 55 S HA -0.085 4.385 4.470 0.000 0.000 0.235 55 S C 1.628 176.237 174.600 0.016 0.000 0.997 55 S CA 1.060 59.269 58.200 0.015 0.000 0.949 55 S CB -0.187 63.023 63.200 0.017 0.000 0.766 55 S HN 0.341 nan 8.310 nan 0.000 0.517 56 V N -3.062 116.862 119.914 0.017 0.000 3.319 56 V HA 0.737 4.857 4.120 0.000 0.000 0.317 56 V C 1.194 177.295 176.094 0.012 0.000 1.411 56 V CA -0.066 62.245 62.300 0.017 0.000 1.112 56 V CB -0.744 31.092 31.823 0.022 0.000 1.031 56 V HN 0.738 nan 8.190 nan 0.000 0.448 57 G N 0.142 108.947 108.800 0.009 0.000 2.137 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 57 G C 0.131 175.033 174.900 0.004 0.000 1.002 57 G CA 0.541 45.644 45.100 0.005 0.000 0.702 57 G HN 1.060 nan 8.290 nan 0.000 0.515 58 S N -0.485 115.220 115.700 0.008 0.000 2.786 58 S HA 0.813 5.283 4.470 0.000 0.000 0.307 58 S C -0.308 174.300 174.600 0.014 0.000 1.121 58 S CA 0.616 58.821 58.200 0.010 0.000 0.975 58 S CB 1.589 64.796 63.200 0.012 0.000 1.220 58 S HN 1.055 nan 8.310 nan 0.000 0.550 59 D N -1.044 119.369 120.400 0.022 0.000 2.692 59 D HA 0.303 4.943 4.640 0.000 0.000 0.290 59 D C 0.389 176.723 176.300 0.056 0.000 1.281 59 D CA -0.801 53.215 54.000 0.026 0.000 0.804 59 D CB 0.337 41.139 40.800 0.005 0.000 1.331 59 D HN 0.369 nan 8.370 nan 0.000 0.432 60 R N -0.437 120.099 120.500 0.060 0.000 2.204 60 R HA -0.109 4.231 4.340 0.000 0.000 0.253 60 R C 1.567 177.985 176.300 0.197 0.000 1.172 60 R CA 1.991 58.163 56.100 0.119 0.000 0.994 60 R CB -0.632 29.655 30.300 -0.021 0.000 0.874 60 R HN 0.616 nan 8.270 nan 0.000 0.462 61 G N -1.288 107.571 108.800 0.099 0.000 3.141 61 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 61 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 61 G C 0.628 175.556 174.900 0.046 0.000 1.170 61 G CA -0.212 44.938 45.100 0.083 0.000 0.769 61 G HN 0.279 nan 8.290 nan 0.000 0.546 62 Q N 0.504 120.334 119.800 0.049 0.000 2.157 62 Q HA 0.204 4.544 4.340 0.000 0.000 0.229 62 Q C -0.198 175.808 176.000 0.011 0.000 0.827 62 Q CA -0.069 55.745 55.803 0.017 0.000 1.055 62 Q CB 1.741 30.486 28.738 0.011 0.000 1.157 62 Q HN 0.246 nan 8.270 nan 0.000 0.482 63 V N 1.521 121.449 119.914 0.023 0.000 2.546 63 V HA 0.129 4.250 4.120 0.000 0.000 0.284 63 V C 1.341 177.411 176.094 -0.040 0.000 1.050 63 V CA 0.155 62.461 62.300 0.009 0.000 0.981 63 V CB 1.294 33.153 31.823 0.060 0.000 0.990 63 V HN 0.274 nan 8.190 nan 0.000 0.474 64 L N 2.894 124.094 121.223 -0.038 0.000 2.349 64 L HA 0.241 4.581 4.340 0.000 0.000 0.200 64 L C 0.835 177.688 176.870 -0.029 0.000 1.064 64 L CA 0.581 55.395 54.840 -0.043 0.000 0.821 64 L CB 0.340 42.366 42.059 -0.054 0.000 1.027 64 L HN 0.795 nan 8.230 nan 0.000 0.476 65 S N -0.805 114.887 115.700 -0.014 0.000 2.540 65 S HA 0.724 5.194 4.470 0.000 0.000 0.275 65 S C -0.926 173.700 174.600 0.043 0.000 1.123 65 S CA -0.686 57.520 58.200 0.010 0.000 0.907 65 S CB 2.438 65.641 63.200 0.006 0.000 1.081 65 S HN -0.161 nan 8.310 nan 0.000 0.476 66 V N 2.168 122.122 119.914 0.066 0.000 2.525 66 V HA 0.620 4.740 4.120 0.000 0.000 0.299 66 V C -0.312 175.785 176.094 0.005 0.000 1.034 66 V CA -0.701 61.650 62.300 0.084 0.000 0.863 66 V CB 1.609 33.575 31.823 0.239 0.000 0.999 66 V HN 0.963 nan 8.190 nan 0.000 0.423 67 R N 4.664 125.163 120.500 -0.002 0.000 2.221 67 R HA 0.631 4.972 4.340 0.000 0.000 0.327 67 R C -1.000 175.267 176.300 -0.054 0.000 1.033 67 R CA -0.125 55.956 56.100 -0.032 0.000 0.887 67 R CB 0.508 30.802 30.300 -0.011 0.000 1.057 67 R HN 0.718 nan 8.270 nan 0.000 0.455 68 I N 6.489 127.001 120.570 -0.097 0.000 2.362 68 I HA 0.274 4.445 4.170 0.000 0.000 0.289 68 I C -0.498 175.574 176.117 -0.075 0.000 0.994 68 I CA -0.709 60.524 61.300 -0.111 0.000 1.158 68 I CB 1.382 39.255 38.000 -0.211 0.000 1.315 68 I HN 0.387 nan 8.210 nan 0.000 0.451 69 L N 7.136 128.326 121.223 -0.055 0.000 2.276 69 L HA 0.466 4.806 4.340 0.000 0.000 0.286 69 L C -0.657 176.193 176.870 -0.035 0.000 1.024 69 L CA -0.600 54.217 54.840 -0.039 0.000 0.826 69 L CB 1.438 43.482 42.059 -0.024 0.000 1.211 69 L HN 0.433 nan 8.230 nan 0.000 0.422 70 L N 2.917 124.119 121.223 -0.034 0.000 2.296 70 L HA 0.550 4.890 4.340 0.000 0.000 0.286 70 L C 0.930 177.756 176.870 -0.073 0.000 1.023 70 L CA 0.218 55.043 54.840 -0.025 0.000 0.812 70 L CB 1.744 43.815 42.059 0.020 0.000 1.223 70 L HN 0.662 nan 8.230 nan 0.000 0.421 71 A N 3.869 126.605 122.820 -0.140 0.000 1.968 71 A HA 0.052 4.372 4.320 0.000 0.000 0.217 71 A C 0.383 177.646 177.584 -0.535 0.000 1.169 71 A CA 1.026 52.833 52.037 -0.383 0.000 0.638 71 A CB -0.397 18.268 19.000 -0.559 0.000 0.812 71 A HN 0.734 nan 8.150 nan 0.000 0.446 72 H N -1.996 117.096 119.070 0.037 0.000 2.782 72 H HA 0.292 4.848 4.556 0.000 0.000 0.347 72 H C 0.650 175.999 175.328 0.035 0.000 1.038 72 H CA -0.361 55.705 56.048 0.029 0.000 1.255 72 H CB 1.295 31.077 29.762 0.033 0.000 1.623 72 H HN 0.362 nan 8.280 nan 0.000 0.525 73 R N 1.728 122.303 120.500 0.125 0.000 2.103 73 R HA -0.188 4.152 4.340 0.000 0.000 0.242 73 R C 0.493 176.859 176.300 0.109 0.000 1.142 73 R CA 2.015 58.156 56.100 0.068 0.000 0.960 73 R CB 0.274 30.588 30.300 0.023 0.000 0.858 73 R HN 0.461 nan 8.270 nan 0.000 0.439 74 E N 0.431 120.698 120.200 0.113 0.000 2.265 74 E HA -0.139 4.211 4.350 0.000 0.000 0.196 74 E C 0.994 177.663 176.600 0.114 0.000 0.996 74 E CA 1.164 57.620 56.400 0.094 0.000 0.832 74 E CB -0.035 29.697 29.700 0.053 0.000 0.756 74 E HN 0.400 nan 8.360 nan 0.000 0.491 75 D N -1.123 119.366 120.400 0.148 0.000 2.340 75 D HA -0.049 4.591 4.640 0.000 0.000 0.220 75 D C 1.070 177.457 176.300 0.145 0.000 1.039 75 D CA 0.124 54.204 54.000 0.134 0.000 0.866 75 D CB -0.047 40.844 40.800 0.152 0.000 0.913 75 D HN 0.199 nan 8.370 nan 0.000 0.523 76 Y N 2.022 122.337 120.300 0.024 0.000 2.181 76 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 76 Y C 2.224 178.132 175.900 0.012 0.000 1.146 76 Y CA 1.597 59.699 58.100 0.003 0.000 1.164 76 Y CB -0.326 38.131 38.460 -0.004 0.000 0.982 76 Y HN -0.015 nan 8.280 nan 0.000 0.515 77 A N -0.122 122.721 122.820 0.038 0.000 1.908 77 A HA -0.133 4.187 4.320 0.000 0.000 0.218 77 A C 2.525 180.076 177.584 -0.057 0.000 1.181 77 A CA 1.863 53.873 52.037 -0.047 0.000 0.627 77 A CB -1.668 17.350 19.000 0.029 0.000 0.818 77 A HN 0.570 nan 8.150 nan 0.000 0.445 78 G N -0.269 108.526 108.800 -0.009 0.000 2.408 78 G HA2 -0.102 3.859 3.960 0.000 0.000 0.217 78 G HA3 -0.102 3.859 3.960 0.000 0.000 0.217 78 G C 1.495 176.389 174.900 -0.009 0.000 1.150 78 G CA 1.137 46.238 45.100 0.002 0.000 0.776 78 G HN 0.560 nan 8.290 nan 0.000 0.542 79 L N 1.303 122.506 121.223 -0.033 0.000 1.989 79 L HA -0.077 4.264 4.340 0.000 0.000 0.211 79 L C 2.188 179.041 176.870 -0.028 0.000 1.071 79 L CA 2.183 56.999 54.840 -0.040 0.000 0.749 79 L CB -0.593 41.420 42.059 -0.076 0.000 0.890 79 L HN 0.081 nan 8.230 nan 0.000 0.431 80 N N -0.463 118.150 118.700 -0.144 0.000 2.309 80 N HA -0.203 4.537 4.740 0.000 0.000 0.182 80 N C 1.749 177.292 175.510 0.055 0.000 1.018 80 N CA 1.222 54.229 53.050 -0.071 0.000 0.876 80 N CB -0.327 37.997 38.487 -0.271 0.000 0.972 80 N HN 0.625 nan 8.380 nan 0.000 0.434 81 Q N 0.886 120.697 119.800 0.019 0.000 2.077 81 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 81 Q C 1.606 177.658 176.000 0.086 0.000 0.989 81 Q CA 1.590 57.421 55.803 0.046 0.000 0.853 81 Q CB 0.181 28.936 28.738 0.028 0.000 0.907 81 Q HN 0.127 nan 8.270 nan 0.000 0.418 82 V N -0.009 119.961 119.914 0.093 0.000 2.379 82 V HA -0.191 3.929 4.120 0.000 0.000 0.243 82 V C 2.006 178.200 176.094 0.167 0.000 1.035 82 V CA 1.532 63.897 62.300 0.109 0.000 1.035 82 V CB -1.012 30.828 31.823 0.027 0.000 0.673 82 V HN 0.611 nan 8.190 nan 0.000 0.457 83 W N 1.778 123.070 121.300 -0.013 0.000 2.318 83 W HA -0.228 4.433 4.660 0.002 0.000 0.313 83 W C 1.801 178.425 176.519 0.175 0.000 1.221 83 W CA 2.275 59.651 57.345 0.051 0.000 1.266 83 W CB -0.351 29.126 29.460 0.029 0.000 1.150 83 W HN 0.345 nan 8.180 nan 0.000 0.496 84 D N -0.156 120.438 120.400 0.323 0.000 2.310 84 D HA -0.131 4.509 4.640 0.000 0.000 0.212 84 D C 1.805 178.179 176.300 0.123 0.000 0.965 84 D CA 1.187 55.329 54.000 0.236 0.000 0.879 84 D CB -0.338 40.581 40.800 0.198 0.000 0.921 84 D HN 0.461 nan 8.370 nan 0.000 0.510 85 Q N -1.330 118.535 119.800 0.109 0.000 2.282 85 Q HA 0.047 4.388 4.340 0.000 0.000 0.206 85 Q C 1.440 177.447 176.000 0.012 0.000 0.878 85 Q CA -0.255 55.585 55.803 0.061 0.000 0.944 85 Q CB 0.643 29.424 28.738 0.072 0.000 1.100 85 Q HN 0.392 nan 8.270 nan 0.000 0.509 86 W N 0.050 121.177 121.300 -0.289 0.000 2.574 86 W HA 0.136 4.795 4.660 -0.001 0.000 0.282 86 W C -0.428 175.740 176.519 -0.586 0.000 1.197 86 W CA 0.379 57.409 57.345 -0.525 0.000 1.376 86 W CB 0.509 29.440 29.460 -0.881 0.000 1.091 86 W HN -0.045 nan 8.180 nan 0.000 0.569 87 F N 1.781 121.643 119.950 -0.147 0.000 2.379 87 F HA 0.342 4.868 4.527 -0.002 0.000 0.332 87 F C -1.551 174.154 175.800 -0.158 0.000 1.096 87 F CA -2.273 55.621 58.000 -0.176 0.000 1.105 87 F CB -0.600 38.292 39.000 -0.180 0.000 1.189 87 F HN -0.310 nan 8.300 nan 0.000 0.515 88 P HA -0.033 nan 4.420 nan 0.000 0.268 88 P C -0.588 176.724 177.300 0.020 0.000 1.208 88 P CA -0.348 62.745 63.100 -0.011 0.000 0.777 88 P CB 0.399 32.089 31.700 -0.016 0.000 0.875 89 E N 1.287 121.486 120.200 -0.003 0.000 2.465 89 E HA 0.123 4.473 4.350 0.000 0.000 0.260 89 E C 0.992 177.596 176.600 0.006 0.000 0.980 89 E CA 0.806 57.208 56.400 0.004 0.000 0.927 89 E CB -0.552 29.145 29.700 -0.005 0.000 0.934 89 E HN 0.763 nan 8.360 nan 0.000 0.459 90 G N 4.663 113.468 108.800 0.010 0.000 2.162 90 G HA2 -0.321 3.640 3.960 0.000 0.000 0.260 90 G HA3 -0.321 3.640 3.960 0.000 0.000 0.260 90 G C 0.676 175.573 174.900 -0.005 0.000 0.976 90 G CA 0.539 45.641 45.100 0.002 0.000 0.655 90 G HN 0.662 nan 8.290 nan 0.000 0.533 91 R N -0.182 120.317 120.500 -0.001 0.000 2.600 91 R HA 0.552 4.893 4.340 0.000 0.000 0.392 91 R C 1.151 177.397 176.300 -0.089 0.000 1.032 91 R CA 0.253 56.343 56.100 -0.016 0.000 1.139 91 R CB 0.785 31.096 30.300 0.018 0.000 1.400 91 R HN 0.544 nan 8.270 nan 0.000 0.566 92 A N 3.202 125.939 122.820 -0.138 0.000 2.483 92 A HA 0.252 4.572 4.320 0.000 0.000 0.238 92 A C -1.816 175.551 177.584 -0.361 0.000 1.070 92 A CA -0.711 51.072 52.037 -0.423 0.000 0.770 92 A CB -0.120 18.755 19.000 -0.208 0.000 1.008 92 A HN 0.014 nan 8.150 nan 0.000 0.497 93 P HA 0.285 nan 4.420 nan 0.000 0.279 93 P C 0.149 177.408 177.300 -0.068 0.000 1.276 93 P CA -0.210 62.756 63.100 -0.224 0.000 0.801 93 P CB 0.300 31.873 31.700 -0.211 0.000 1.127 94 T N -1.566 112.972 114.554 -0.026 0.000 2.900 94 T HA 0.291 4.641 4.350 0.000 0.000 0.307 94 T C 0.138 174.856 174.700 0.030 0.000 1.065 94 T CA -0.405 61.698 62.100 0.006 0.000 1.105 94 T CB 0.712 69.579 68.868 -0.001 0.000 0.979 94 T HN 0.584 nan 8.240 nan 0.000 0.544 95 R N 0.398 120.906 120.500 0.014 0.000 2.626 95 R HA 0.607 4.947 4.340 0.000 0.000 0.274 95 R C -2.041 174.222 176.300 -0.062 0.000 1.031 95 R CA -0.852 55.225 56.100 -0.038 0.000 0.898 95 R CB 1.864 32.116 30.300 -0.080 0.000 1.222 95 R HN 0.970 nan 8.270 nan 0.000 0.455 96 A N 3.059 125.827 122.820 -0.086 0.000 2.414 96 A HA 0.454 4.774 4.320 0.000 0.000 0.286 96 A C -1.479 176.048 177.584 -0.094 0.000 1.073 96 A CA -0.642 51.352 52.037 -0.071 0.000 0.727 96 A CB 1.089 20.064 19.000 -0.041 0.000 1.215 96 A HN 0.772 nan 8.150 nan 0.000 0.430 97 C N 3.480 122.727 119.300 -0.089 0.000 2.379 97 C HA 0.941 5.401 4.460 0.000 0.000 0.323 97 C C 0.325 175.275 174.990 -0.067 0.000 1.262 97 C CA 0.413 59.383 59.018 -0.080 0.000 1.581 97 C CB 0.311 28.017 27.740 -0.056 0.000 2.221 97 C HN 1.418 nan 8.230 nan 0.000 0.497 98 S N 5.447 121.108 115.700 -0.065 0.000 2.685 98 S HA 0.738 5.208 4.470 0.000 0.000 0.282 98 S C -1.223 173.339 174.600 -0.064 0.000 1.159 98 S CA -0.851 57.304 58.200 -0.074 0.000 0.833 98 S CB 0.718 63.881 63.200 -0.061 0.000 1.151 98 S HN 0.801 nan 8.310 nan 0.000 0.485 99 L N 1.248 122.431 121.223 -0.068 0.000 2.326 99 L HA 0.778 5.118 4.340 0.000 0.000 0.278 99 L C 0.212 177.053 176.870 -0.048 0.000 1.092 99 L CA -0.376 54.429 54.840 -0.059 0.000 0.810 99 L CB 1.119 43.143 42.059 -0.058 0.000 1.153 99 L HN 1.001 nan 8.230 nan 0.000 0.439 100 A N 2.496 125.286 122.820 -0.050 0.000 2.574 100 A HA 0.434 4.754 4.320 0.000 0.000 0.297 100 A C -1.064 176.495 177.584 -0.042 0.000 1.062 100 A CA -0.626 51.391 52.037 -0.035 0.000 0.686 100 A CB 1.586 20.574 19.000 -0.020 0.000 1.285 100 A HN 0.700 nan 8.150 nan 0.000 0.403 101 E N 1.723 121.907 120.200 -0.026 0.000 2.223 101 E HA 0.483 4.833 4.350 0.000 0.000 0.282 101 E C -0.864 175.744 176.600 0.013 0.000 1.046 101 E CA -0.222 56.165 56.400 -0.022 0.000 0.857 101 E CB 0.424 30.116 29.700 -0.014 0.000 1.055 101 E HN 0.550 nan 8.360 nan 0.000 0.409 102 L N 4.616 125.861 121.223 0.036 0.000 2.387 102 L HA 0.223 4.563 4.340 0.000 0.000 0.266 102 L C 1.550 178.471 176.870 0.085 0.000 1.059 102 L CA -1.117 53.803 54.840 0.134 0.000 0.801 102 L CB 0.602 42.826 42.059 0.276 0.000 1.223 102 L HN 0.650 nan 8.230 nan 0.000 0.456 103 I N -0.372 120.290 120.570 0.153 0.000 2.226 103 I HA -0.142 4.028 4.170 0.000 0.000 0.245 103 I C 0.943 176.886 176.117 -0.291 0.000 1.100 103 I CA 1.408 62.702 61.300 -0.011 0.000 1.374 103 I CB -0.661 37.408 38.000 0.115 0.000 1.057 103 I HN 0.652 nan 8.210 nan 0.000 0.413 104 D N 1.801 121.759 120.400 -0.737 0.000 2.232 104 D HA 0.139 4.780 4.640 0.000 0.000 0.242 104 D C -1.671 174.320 176.300 -0.516 0.000 1.093 104 D CA -1.935 51.507 54.000 -0.930 0.000 0.845 104 D CB 2.461 42.081 40.800 -1.965 0.000 1.124 104 D HN -0.006 nan 8.370 nan 0.000 0.467 105 P HA -0.050 nan 4.420 nan 0.000 0.228 105 P C 0.853 178.116 177.300 -0.062 0.000 1.151 105 P CA 0.575 63.605 63.100 -0.116 0.000 0.770 105 P CB 0.422 32.079 31.700 -0.073 0.000 0.786 106 R N -1.964 118.440 120.500 -0.160 0.000 2.240 106 R HA 0.029 4.369 4.340 0.000 0.000 0.203 106 R C 0.572 176.948 176.300 0.127 0.000 1.011 106 R CA 0.093 56.174 56.100 -0.031 0.000 1.007 106 R CB -0.100 30.163 30.300 -0.062 0.000 0.911 106 R HN 0.196 nan 8.270 nan 0.000 0.468 107 W N 1.458 122.772 121.300 0.024 0.000 2.266 107 W HA 0.186 4.847 4.660 0.003 0.000 0.317 107 W C 1.017 177.538 176.519 0.003 0.000 1.310 107 W CA -0.758 56.593 57.345 0.010 0.000 1.207 107 W CB 0.201 29.657 29.460 -0.006 0.000 1.199 107 W HN 0.012 nan 8.180 nan 0.000 0.544 108 R N 1.376 122.018 120.500 0.235 0.000 2.290 108 R HA 0.239 4.580 4.340 0.000 0.000 0.197 108 R C -0.100 176.239 176.300 0.065 0.000 0.913 108 R CA 0.165 56.348 56.100 0.138 0.000 1.040 108 R CB 0.780 31.173 30.300 0.154 0.000 0.992 108 R HN 0.193 nan 8.270 nan 0.000 0.500 109 V N 0.101 120.047 119.914 0.054 0.000 3.098 109 V HA 0.294 4.414 4.120 0.000 0.000 0.294 109 V C -1.841 174.216 176.094 -0.063 0.000 1.351 109 V CA -0.720 61.576 62.300 -0.006 0.000 0.999 109 V CB 2.425 34.238 31.823 -0.017 0.000 1.104 109 V HN 0.162 nan 8.190 nan 0.000 0.438 113 V N 6.254 126.197 119.914 0.049 0.000 2.555 113 V HA 0.617 4.737 4.120 0.000 0.000 0.302 113 V C -0.261 175.841 176.094 0.013 0.000 1.038 113 V CA -0.751 61.578 62.300 0.049 0.000 0.887 113 V CB 2.392 34.252 31.823 0.062 0.000 0.991 113 V HN 0.417 nan 8.190 nan 0.000 0.434 114 V N 3.461 123.358 119.914 -0.029 0.000 2.540 114 V HA 0.931 5.051 4.120 0.000 0.000 0.302 114 V C 0.195 176.215 176.094 -0.122 0.000 1.035 114 V CA -0.226 61.981 62.300 -0.154 0.000 0.873 114 V CB 1.483 33.195 31.823 -0.186 0.000 0.992 114 V HN 1.084 nan 8.190 nan 0.000 0.428 115 A N 3.467 126.193 122.820 -0.157 0.000 2.530 115 A HA 1.044 5.364 4.320 0.000 0.000 0.288 115 A C -0.473 177.048 177.584 -0.105 0.000 1.172 115 A CA -0.284 51.701 52.037 -0.087 0.000 0.733 115 A CB 1.819 20.802 19.000 -0.028 0.000 1.320 115 A HN 1.342 nan 8.150 nan 0.000 0.419 116 A N -0.178 122.607 122.820 -0.060 0.000 2.311 116 A HA 0.847 5.167 4.320 0.000 0.000 0.334 116 A C 0.075 177.641 177.584 -0.029 0.000 1.139 116 A CA -0.487 51.520 52.037 -0.051 0.000 0.830 116 A CB 0.985 19.962 19.000 -0.039 0.000 1.234 116 A HN 1.105 nan 8.150 nan 0.000 0.483 117 R N 0.000 120.485 120.500 -0.024 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 56.093 56.100 -0.013 0.000 0.921 117 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535