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 1ek3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSPGERAT INcKSSSFDT NTLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASSRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPPTFGG DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.804 40.800 0.008 0.000 0.688 2 I N 0.638 121.211 120.570 0.006 0.000 2.441 2 I HA 0.456 4.627 4.170 0.000 0.000 0.287 2 I C -0.012 176.102 176.117 -0.004 0.000 1.049 2 I CA -0.686 60.610 61.300 -0.007 0.000 1.381 2 I CB 1.534 39.526 38.000 -0.014 0.000 1.409 2 I HN 0.376 nan 8.210 nan 0.000 0.523 3 V N 7.458 127.371 119.914 -0.000 0.000 2.370 3 V HA 0.333 4.453 4.120 0.000 0.000 0.279 3 V C 0.200 176.305 176.094 0.018 0.000 1.029 3 V CA -0.512 61.795 62.300 0.012 0.000 0.870 3 V CB 1.282 33.115 31.823 0.017 0.000 0.984 3 V HN 0.560 nan 8.190 nan 0.000 0.451 4 M N 4.192 123.807 119.600 0.025 0.000 2.101 4 M HA 0.425 4.905 4.480 0.000 0.000 0.340 4 M C -0.198 176.140 176.300 0.063 0.000 1.057 4 M CA -0.120 55.201 55.300 0.034 0.000 0.984 4 M CB 1.154 33.764 32.600 0.017 0.000 1.560 4 M HN 0.521 nan 8.290 nan 0.000 0.435 5 T N 3.835 118.434 114.554 0.076 0.000 2.792 5 T HA 0.544 4.894 4.350 0.000 0.000 0.280 5 T C -0.025 174.747 174.700 0.121 0.000 0.990 5 T CA -0.650 61.505 62.100 0.091 0.000 0.960 5 T CB 1.746 70.660 68.868 0.076 0.000 0.939 5 T HN 0.499 nan 8.240 nan 0.000 0.439 6 Q N 1.295 121.176 119.800 0.136 0.000 2.257 6 Q HA 0.750 5.090 4.340 0.000 0.000 0.262 6 Q C -0.611 175.473 176.000 0.141 0.000 0.997 6 Q CA -0.897 55.011 55.803 0.175 0.000 0.873 6 Q CB 2.140 31.005 28.738 0.211 0.000 1.312 6 Q HN 0.585 nan 8.270 nan 0.000 0.450 7 S N 1.463 117.252 115.700 0.147 0.000 2.572 7 S HA 0.555 5.025 4.470 0.000 0.000 0.274 7 S C -2.654 172.003 174.600 0.095 0.000 1.150 7 S CA -1.221 57.041 58.200 0.104 0.000 0.944 7 S CB 1.378 64.631 63.200 0.088 0.000 1.071 7 S HN 0.410 nan 8.310 nan 0.000 0.479 8 P HA 0.451 nan 4.420 nan 0.000 0.302 8 P C -0.273 177.067 177.300 0.067 0.000 1.307 8 P CA -0.224 62.912 63.100 0.060 0.000 0.754 8 P CB 0.829 32.554 31.700 0.041 0.000 1.298 9 D N -1.492 118.941 120.400 0.055 0.000 2.305 9 D HA 0.071 4.711 4.640 0.000 0.000 0.206 9 D C 0.213 176.537 176.300 0.041 0.000 0.974 9 D CA 1.136 55.167 54.000 0.052 0.000 0.871 9 D CB 0.280 41.106 40.800 0.045 0.000 0.947 9 D HN 0.218 nan 8.370 nan 0.000 0.516 10 S N -0.455 115.267 115.700 0.037 0.000 2.537 10 S HA 0.614 5.084 4.470 0.000 0.000 0.270 10 S C -1.160 173.457 174.600 0.028 0.000 1.142 10 S CA -0.854 57.365 58.200 0.031 0.000 0.870 10 S CB 2.362 65.576 63.200 0.023 0.000 1.112 10 S HN 0.157 nan 8.310 nan 0.000 0.466 11 L N -0.528 120.711 121.223 0.026 0.000 2.582 11 L HA 1.101 5.441 4.340 0.000 0.000 0.257 11 L C -1.208 175.669 176.870 0.012 0.000 0.974 11 L CA -0.849 54.000 54.840 0.015 0.000 0.851 11 L CB 1.285 43.349 42.059 0.007 0.000 1.424 11 L HN 0.774 nan 8.230 nan 0.000 0.412 12 A N 1.419 124.241 122.820 0.003 0.000 2.455 12 A HA 0.932 5.252 4.320 0.000 0.000 0.300 12 A C -0.842 176.737 177.584 -0.009 0.000 1.040 12 A CA -0.091 51.947 52.037 0.001 0.000 0.697 12 A CB 1.783 20.786 19.000 0.005 0.000 1.265 12 A HN 2.039 nan 8.150 nan 0.000 0.407 13 V N -0.482 119.422 119.914 -0.016 0.000 3.102 13 V HA 0.848 4.968 4.120 0.000 0.000 0.312 13 V C 0.153 176.234 176.094 -0.022 0.000 1.135 13 V CA -0.753 61.533 62.300 -0.024 0.000 1.022 13 V CB 1.365 33.164 31.823 -0.039 0.000 1.056 13 V HN 0.889 nan 8.190 nan 0.000 0.436 14 S N 2.334 118.020 115.700 -0.023 0.000 2.584 14 S HA 0.376 4.846 4.470 0.000 0.000 0.270 14 S C -2.429 172.156 174.600 -0.026 0.000 1.346 14 S CA -0.281 57.906 58.200 -0.021 0.000 1.018 14 S CB 0.123 63.311 63.200 -0.020 0.000 0.899 14 S HN 0.829 nan 8.310 nan 0.000 0.542 15 P HA 0.155 nan 4.420 nan 0.000 0.265 15 P C 0.930 178.210 177.300 -0.033 0.000 1.193 15 P CA 1.089 64.175 63.100 -0.024 0.000 0.765 15 P CB 0.125 31.815 31.700 -0.017 0.000 0.823 16 G N 1.598 110.372 108.800 -0.044 0.000 2.205 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.261 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.261 16 G C 0.150 175.014 174.900 -0.060 0.000 0.980 16 G CA -0.124 44.945 45.100 -0.052 0.000 0.632 16 G HN 0.552 nan 8.290 nan 0.000 0.533 17 E N -0.058 120.106 120.200 -0.059 0.000 2.314 17 E HA 0.465 4.815 4.350 0.000 0.000 0.262 17 E C 0.580 177.129 176.600 -0.085 0.000 1.093 17 E CA -0.860 55.503 56.400 -0.062 0.000 0.908 17 E CB 0.968 30.639 29.700 -0.049 0.000 1.091 17 E HN 0.303 nan 8.360 nan 0.000 0.425 18 R N 0.382 120.831 120.500 -0.084 0.000 2.438 18 R HA 0.373 4.714 4.340 0.000 0.000 0.287 18 R C -1.193 175.043 176.300 -0.107 0.000 1.077 18 R CA -0.071 55.965 56.100 -0.107 0.000 1.034 18 R CB 0.675 30.920 30.300 -0.091 0.000 0.993 18 R HN 0.497 nan 8.270 nan 0.000 0.459 19 A N 3.006 125.740 122.820 -0.143 0.000 2.343 19 A HA 0.497 4.817 4.320 0.000 0.000 0.316 19 A C -0.994 176.494 177.584 -0.160 0.000 1.104 19 A CA -0.559 51.395 52.037 -0.139 0.000 0.768 19 A CB 1.884 20.787 19.000 -0.162 0.000 1.213 19 A HN 0.685 nan 8.150 nan 0.000 0.456 20 T N 2.758 117.240 114.554 -0.120 0.000 2.824 20 T HA 0.608 4.958 4.350 0.000 0.000 0.282 20 T C -0.548 174.098 174.700 -0.090 0.000 0.993 20 T CA -0.021 62.009 62.100 -0.117 0.000 0.967 20 T CB 0.672 69.497 68.868 -0.072 0.000 0.960 20 T HN 0.468 nan 8.240 nan 0.000 0.441 21 I N 3.384 123.881 120.570 -0.121 0.000 2.465 21 I HA 0.419 4.590 4.170 0.000 0.000 0.291 21 I C -0.065 176.106 176.117 0.091 0.000 1.014 21 I CA -0.909 60.376 61.300 -0.024 0.000 1.093 21 I CB 1.799 39.764 38.000 -0.059 0.000 1.267 21 I HN 0.476 nan 8.210 nan 0.000 0.431 22 N N 5.167 123.981 118.700 0.191 0.000 2.456 22 N HA 0.486 5.226 4.740 0.000 0.000 0.296 22 N C -1.706 174.031 175.510 0.378 0.000 1.102 22 N CA -0.204 53.006 53.050 0.266 0.000 0.924 22 N CB 2.320 40.903 38.487 0.159 0.000 1.186 22 N HN 0.702 nan 8.380 nan 0.000 0.492 23 c N 3.094 121.947 118.600 0.422 0.000 2.686 23 c HA 0.546 5.117 4.570 0.000 0.000 0.318 23 c C -0.966 173.295 174.090 0.285 0.000 1.160 23 c CA -0.762 55.761 56.329 0.323 0.000 1.396 23 c CB 0.757 43.399 42.510 0.219 0.000 1.924 23 c HN 0.834 nan 8.230 nan 0.000 0.471 24 K N 3.611 124.125 120.400 0.191 0.000 2.397 24 K HA 0.634 4.954 4.320 0.000 0.000 0.253 24 K C -0.926 175.751 176.600 0.128 0.000 0.932 24 K CA 0.009 56.393 56.287 0.163 0.000 0.795 24 K CB 1.822 34.385 32.500 0.105 0.000 1.159 24 K HN 0.750 nan 8.250 nan 0.000 0.424 25 S N 1.539 117.325 115.700 0.144 0.000 2.475 25 S HA 0.146 4.616 4.470 0.000 0.000 0.298 25 S C 0.294 174.916 174.600 0.038 0.000 1.119 25 S CA -0.646 57.601 58.200 0.079 0.000 1.085 25 S CB 1.083 64.340 63.200 0.095 0.000 1.028 25 S HN 0.632 nan 8.310 nan 0.000 0.489 26 S N 3.327 119.031 115.700 0.007 0.000 2.967 26 S HA 0.137 4.607 4.470 0.000 0.000 0.254 26 S C 1.119 175.695 174.600 -0.040 0.000 1.089 26 S CA 0.394 58.589 58.200 -0.009 0.000 1.183 26 S CB -1.239 61.956 63.200 -0.007 0.000 0.848 26 S HN 1.902 nan 8.310 nan 0.000 0.477 27 S N -0.160 115.517 115.700 -0.039 0.000 2.025 27 S HA -0.309 4.161 4.470 0.000 0.000 0.231 27 S C 0.510 174.898 174.600 -0.354 0.000 1.075 27 S CA 1.440 59.512 58.200 -0.213 0.000 1.586 27 S CB -2.505 60.515 63.200 -0.300 0.000 2.055 27 S HN 0.632 nan 8.310 nan 0.000 0.569 28 F N 2.557 122.476 119.950 -0.051 0.000 2.721 28 F HA 0.348 4.875 4.527 0.000 0.000 0.301 28 F C 0.761 176.473 175.800 -0.146 0.000 1.096 28 F CA 0.236 58.177 58.000 -0.097 0.000 1.308 28 F CB 0.337 39.270 39.000 -0.110 0.000 1.086 28 F HN 0.114 nan 8.300 nan 0.000 0.587 29 D N 1.382 121.804 120.400 0.038 0.000 2.772 29 D HA -0.155 4.485 4.640 0.000 0.000 0.233 29 D C -0.002 176.254 176.300 -0.073 0.000 1.143 29 D CA 1.348 55.339 54.000 -0.016 0.000 0.700 29 D CB -1.634 39.144 40.800 -0.036 0.000 1.076 29 D HN 0.399 nan 8.370 nan 0.000 0.430 30 T N -2.026 112.479 114.554 -0.082 0.000 2.863 30 T HA 0.554 4.904 4.350 0.000 0.000 0.285 30 T C -0.097 174.610 174.700 0.011 0.000 1.009 30 T CA -0.946 61.022 62.100 -0.219 0.000 0.989 30 T CB 2.353 70.826 68.868 -0.659 0.000 1.004 30 T HN -0.064 nan 8.240 nan 0.000 0.455 31 N N 2.178 120.953 118.700 0.126 0.000 2.408 31 N HA 0.270 5.010 4.740 0.000 0.000 0.280 31 N C 0.045 175.617 175.510 0.104 0.000 1.002 31 N CA -0.448 52.704 53.050 0.170 0.000 0.907 31 N CB 1.898 40.569 38.487 0.307 0.000 1.161 31 N HN 0.877 nan 8.380 nan 0.000 0.488 32 T N 0.288 114.759 114.554 -0.139 0.000 4.309 32 T HA 0.163 4.514 4.350 0.000 0.000 0.242 32 T C 0.212 174.386 174.700 -0.877 0.000 1.142 32 T CA -0.368 61.253 62.100 -0.798 0.000 1.042 32 T CB -0.400 68.075 68.868 -0.655 0.000 1.366 32 T HN 0.181 nan 8.240 nan 0.000 0.942 33 L N 1.800 122.751 121.223 -0.454 0.000 2.385 33 L HA 0.853 5.193 4.340 0.000 0.000 0.273 33 L C -0.944 175.918 176.870 -0.013 0.000 0.990 33 L CA -0.612 53.981 54.840 -0.411 0.000 0.821 33 L CB 1.411 42.858 42.059 -1.020 0.000 1.279 33 L HN 0.522 nan 8.230 nan 0.000 0.412 34 A N 4.144 126.994 122.820 0.050 0.000 2.479 34 A HA 0.843 5.163 4.320 0.000 0.000 0.296 34 A C -2.228 175.344 177.584 -0.020 0.000 1.121 34 A CA -0.541 51.595 52.037 0.166 0.000 0.743 34 A CB 1.263 20.449 19.000 0.310 0.000 1.323 34 A HN 0.735 nan 8.150 nan 0.000 0.415 35 W N -0.371 121.059 121.300 0.216 0.000 2.702 35 W HA 0.681 5.341 4.660 0.000 0.000 0.331 35 W C -1.262 175.390 176.519 0.222 0.000 1.049 35 W CA 0.063 57.579 57.345 0.286 0.000 1.230 35 W CB 1.640 31.216 29.460 0.194 0.000 1.408 35 W HN 0.616 nan 8.180 nan 0.000 0.492 36 Y N 0.989 121.571 120.300 0.469 0.000 2.562 36 Y HA 0.432 4.982 4.550 0.000 0.000 0.343 36 Y C -0.156 175.880 175.900 0.227 0.000 1.025 36 Y CA -1.470 56.811 58.100 0.301 0.000 1.082 36 Y CB 2.227 40.856 38.460 0.282 0.000 1.264 36 Y HN 0.285 nan 8.280 nan 0.000 0.478 37 Q N 2.118 122.028 119.800 0.184 0.000 2.340 37 Q HA 0.374 4.714 4.340 0.000 0.000 0.268 37 Q C -1.612 174.324 176.000 -0.107 0.000 1.031 37 Q CA -0.859 54.848 55.803 -0.161 0.000 0.804 37 Q CB 1.973 30.586 28.738 -0.209 0.000 1.286 37 Q HN 0.794 nan 8.270 nan 0.000 0.448 38 Q N 3.868 123.537 119.800 -0.217 0.000 2.309 38 Q HA 0.330 4.671 4.340 0.000 0.000 0.270 38 Q C -1.186 174.730 176.000 -0.139 0.000 1.023 38 Q CA -0.775 54.970 55.803 -0.097 0.000 0.758 38 Q CB 1.216 29.972 28.738 0.031 0.000 1.247 38 Q HN 0.405 nan 8.270 nan 0.000 0.455 39 K N 3.387 123.735 120.400 -0.086 0.000 2.090 39 K HA 0.450 4.770 4.320 0.000 0.000 0.250 39 K C -2.477 174.098 176.600 -0.043 0.000 1.004 39 K CA -2.054 54.194 56.287 -0.066 0.000 0.919 39 K CB 0.465 32.941 32.500 -0.040 0.000 1.045 39 K HN 0.518 nan 8.250 nan 0.000 0.471 40 P HA -0.036 nan 4.420 nan 0.000 0.261 40 P C 0.570 177.861 177.300 -0.016 0.000 1.183 40 P CA 1.009 64.096 63.100 -0.021 0.000 0.761 40 P CB 0.223 31.914 31.700 -0.015 0.000 0.785 41 G N 1.860 110.652 108.800 -0.013 0.000 2.189 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 41 G C 0.084 174.976 174.900 -0.013 0.000 0.975 41 G CA -0.014 45.079 45.100 -0.011 0.000 0.644 41 G HN 0.595 nan 8.290 nan 0.000 0.537 42 Q N 0.488 120.279 119.800 -0.015 0.000 2.241 42 Q HA 0.597 4.937 4.340 0.000 0.000 0.262 42 Q C -2.425 173.563 176.000 -0.019 0.000 1.014 42 Q CA -1.976 53.819 55.803 -0.015 0.000 0.885 42 Q CB 2.220 30.950 28.738 -0.014 0.000 1.311 42 Q HN 0.291 nan 8.270 nan 0.000 0.461 43 P HA 0.258 nan 4.420 nan 0.000 0.278 43 P C -2.639 174.652 177.300 -0.015 0.000 1.266 43 P CA -1.724 61.357 63.100 -0.033 0.000 0.807 43 P CB 0.160 31.848 31.700 -0.019 0.000 1.094 44 P HA 0.221 nan 4.420 nan 0.000 0.275 44 P C -0.656 176.794 177.300 0.249 0.000 1.227 44 P CA 0.112 63.239 63.100 0.045 0.000 0.781 44 P CB 0.865 32.435 31.700 -0.216 0.000 0.906 45 K N 1.943 122.500 120.400 0.262 0.000 2.259 45 K HA 0.392 4.712 4.320 0.000 0.000 0.252 45 K C -0.266 176.360 176.600 0.044 0.000 0.936 45 K CA -1.224 55.174 56.287 0.185 0.000 0.810 45 K CB 1.516 34.042 32.500 0.044 0.000 1.143 45 K HN 0.298 nan 8.250 nan 0.000 0.427 46 L N 3.661 124.731 121.223 -0.256 0.000 2.499 46 L HA 0.009 4.349 4.340 0.000 0.000 0.273 46 L C 0.143 176.828 176.870 -0.308 0.000 1.195 46 L CA 0.795 55.230 54.840 -0.675 0.000 0.882 46 L CB 0.103 41.822 42.059 -0.567 0.000 1.133 46 L HN 0.756 nan 8.230 nan 0.000 0.483 47 L N 4.891 125.965 121.223 -0.248 0.000 2.519 47 L HA 0.375 4.716 4.340 0.000 0.000 0.194 47 L C 0.110 176.963 176.870 -0.028 0.000 1.072 47 L CA 0.063 54.824 54.840 -0.131 0.000 0.845 47 L CB 0.283 42.273 42.059 -0.115 0.000 1.138 47 L HN 0.474 nan 8.230 nan 0.000 0.487 48 I N -0.784 119.824 120.570 0.063 0.000 2.686 48 I HA 0.263 4.433 4.170 0.000 0.000 0.295 48 I C -1.355 174.866 176.117 0.174 0.000 1.114 48 I CA -0.863 60.509 61.300 0.120 0.000 1.038 48 I CB 2.415 40.551 38.000 0.226 0.000 1.238 48 I HN -0.040 nan 8.210 nan 0.000 0.420 49 Y N 2.006 122.348 120.300 0.070 0.000 2.602 49 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 49 Y C -0.686 175.372 175.900 0.264 0.000 1.029 49 Y CA -1.740 56.393 58.100 0.054 0.000 1.080 49 Y CB 0.630 38.948 38.460 -0.237 0.000 1.284 49 Y HN 0.589 nan 8.280 nan 0.000 0.485 50 W N 1.454 122.979 121.300 0.375 0.000 5.538 50 W HA -0.275 4.385 4.660 0.000 0.000 0.377 50 W C 1.190 177.780 176.519 0.117 0.000 1.406 50 W CA 2.392 59.865 57.345 0.213 0.000 0.940 50 W CB -1.901 27.678 29.460 0.199 0.000 2.536 50 W HN 1.562 nan 8.180 nan 0.000 1.504 51 A N -2.305 120.711 122.820 0.326 0.000 3.292 51 A HA -0.419 3.902 4.320 0.000 0.000 0.241 51 A C 1.696 179.473 177.584 0.322 0.000 0.569 51 A CA 3.987 56.223 52.037 0.332 0.000 1.149 51 A CB -1.936 17.323 19.000 0.431 0.000 1.321 51 A HN 1.436 nan 8.150 nan 0.000 0.679 52 S N -2.178 113.644 115.700 0.204 0.000 2.728 52 S HA 0.505 4.975 4.470 0.000 0.000 0.257 52 S C 0.282 174.883 174.600 0.002 0.000 1.060 52 S CA 0.879 59.152 58.200 0.121 0.000 1.126 52 S CB 0.182 63.452 63.200 0.117 0.000 1.099 52 S HN 0.987 nan 8.310 nan 0.000 0.617 53 S N 2.827 118.435 115.700 -0.153 0.000 2.474 53 S HA 0.398 4.868 4.470 0.000 0.000 0.276 53 S C 0.048 174.395 174.600 -0.421 0.000 1.227 53 S CA -0.534 57.428 58.200 -0.397 0.000 1.050 53 S CB 0.557 63.233 63.200 -0.874 0.000 0.939 53 S HN 0.360 nan 8.310 nan 0.000 0.490 54 R N 1.949 122.364 120.500 -0.142 0.000 2.438 54 R HA 0.175 4.516 4.340 0.000 0.000 0.287 54 R C 0.269 176.613 176.300 0.072 0.000 1.077 54 R CA -0.502 55.585 56.100 -0.021 0.000 1.034 54 R CB 0.541 30.860 30.300 0.031 0.000 0.993 54 R HN 0.544 nan 8.270 nan 0.000 0.459 55 E N 1.494 121.759 120.200 0.109 0.000 2.390 55 E HA -0.003 4.347 4.350 0.000 0.000 0.261 55 E C -0.648 175.994 176.600 0.070 0.000 1.076 55 E CA -0.132 56.351 56.400 0.137 0.000 0.905 55 E CB 0.740 30.462 29.700 0.038 0.000 0.984 55 E HN 0.526 nan 8.360 nan 0.000 0.427 56 S N 2.479 118.215 115.700 0.060 0.000 2.552 56 S HA 0.380 4.850 4.470 0.000 0.000 0.289 56 S C 1.177 175.789 174.600 0.021 0.000 1.304 56 S CA -0.026 58.198 58.200 0.039 0.000 1.063 56 S CB 0.690 63.906 63.200 0.027 0.000 0.848 56 S HN 1.177 nan 8.310 nan 0.000 0.499 57 G N 1.309 110.124 108.800 0.026 0.000 2.258 57 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 57 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 57 G C 0.036 174.953 174.900 0.029 0.000 1.006 57 G CA -0.173 44.940 45.100 0.022 0.000 0.620 57 G HN 1.209 nan 8.290 nan 0.000 0.511 58 V N 4.439 124.368 119.914 0.025 0.000 2.508 58 V HA 0.413 4.534 4.120 0.000 0.000 0.281 58 V C -0.824 175.338 176.094 0.113 0.000 1.041 58 V CA -0.965 61.354 62.300 0.032 0.000 1.016 58 V CB 1.035 32.843 31.823 -0.025 0.000 0.984 58 V HN 0.351 nan 8.190 nan 0.000 0.478 59 P HA 0.060 nan 4.420 nan 0.000 0.269 59 P C 0.157 177.576 177.300 0.198 0.000 1.209 59 P CA -0.153 63.062 63.100 0.191 0.000 0.776 59 P CB 0.676 32.504 31.700 0.214 0.000 0.876 60 D N 2.391 122.851 120.400 0.100 0.000 2.392 60 D HA -0.165 4.476 4.640 0.000 0.000 0.228 60 D C 1.307 177.619 176.300 0.021 0.000 1.003 60 D CA 0.676 54.716 54.000 0.066 0.000 0.917 60 D CB -0.406 40.415 40.800 0.035 0.000 0.890 60 D HN 0.513 nan 8.370 nan 0.000 0.532 61 R N -0.879 119.603 120.500 -0.031 0.000 2.276 61 R HA 0.087 4.428 4.340 0.000 0.000 0.203 61 R C -0.081 176.041 176.300 -0.297 0.000 1.017 61 R CA 0.070 56.059 56.100 -0.186 0.000 1.010 61 R CB -0.519 29.614 30.300 -0.278 0.000 0.900 61 R HN 0.008 nan 8.270 nan 0.000 0.469 62 F N 1.991 121.906 119.950 -0.058 0.000 2.410 62 F HA 0.338 4.865 4.527 0.000 0.000 0.349 62 F C 0.273 176.023 175.800 -0.084 0.000 1.117 62 F CA -0.362 57.584 58.000 -0.089 0.000 1.104 62 F CB 1.788 40.756 39.000 -0.053 0.000 1.122 62 F HN 0.062 nan 8.300 nan 0.000 0.483 63 S N 1.631 117.360 115.700 0.049 0.000 2.533 63 S HA 0.866 5.336 4.470 0.000 0.000 0.271 63 S C -0.773 173.798 174.600 -0.048 0.000 1.143 63 S CA -0.846 57.360 58.200 0.010 0.000 0.891 63 S CB 1.567 64.761 63.200 -0.011 0.000 1.105 63 S HN 0.913 nan 8.310 nan 0.000 0.468 64 G N 0.800 109.608 108.800 0.014 0.000 2.448 64 G HA2 0.749 4.709 3.960 0.000 0.000 0.324 64 G HA3 0.749 4.709 3.960 0.000 0.000 0.324 64 G C -0.559 174.432 174.900 0.152 0.000 1.203 64 G CA -0.506 44.631 45.100 0.062 0.000 0.954 64 G HN 1.536 nan 8.290 nan 0.000 0.480 65 S N -0.602 115.226 115.700 0.213 0.000 2.685 65 S HA 0.964 5.435 4.470 0.000 0.000 0.282 65 S C -0.002 174.760 174.600 0.270 0.000 1.159 65 S CA -0.110 58.206 58.200 0.193 0.000 0.833 65 S CB 1.692 64.947 63.200 0.091 0.000 1.151 65 S HN 2.594 nan 8.310 nan 0.000 0.485 66 G N -0.324 108.548 108.800 0.120 0.000 2.497 66 G HA2 0.400 4.360 3.960 0.000 0.000 0.686 66 G HA3 0.400 4.360 3.960 0.000 0.000 0.686 66 G C -0.608 174.169 174.900 -0.205 0.000 1.288 66 G CA -0.173 44.864 45.100 -0.104 0.000 0.899 66 G HN 1.814 nan 8.290 nan 0.000 0.608 67 S N -1.036 114.313 115.700 -0.585 0.000 2.547 67 S HA 0.823 5.293 4.470 0.000 0.000 0.270 67 S C 1.161 175.497 174.600 -0.440 0.000 1.150 67 S CA 1.312 59.314 58.200 -0.329 0.000 0.850 67 S CB 1.024 64.168 63.200 -0.093 0.000 1.118 67 S HN 2.974 nan 8.310 nan 0.000 0.461 68 G N 2.531 111.281 108.800 -0.083 0.000 4.610 68 G HA2 -0.379 3.581 3.960 0.000 0.000 0.323 68 G HA3 -0.379 3.581 3.960 0.000 0.000 0.323 68 G C 0.994 175.918 174.900 0.039 0.000 1.377 68 G CA 1.791 46.878 45.100 -0.022 0.000 1.023 68 G HN 1.973 nan 8.290 nan 0.000 0.755 69 T N -2.521 111.962 114.554 -0.118 0.000 2.958 69 T HA 0.465 4.815 4.350 0.000 0.000 0.256 69 T C 0.064 174.752 174.700 -0.020 0.000 0.983 69 T CA 1.093 63.212 62.100 0.032 0.000 0.924 69 T CB 0.798 69.668 68.868 0.004 0.000 1.136 69 T HN 0.434 nan 8.240 nan 0.000 0.506 70 D N 0.857 121.040 120.400 -0.362 0.000 2.408 70 D HA 0.658 5.299 4.640 0.000 0.000 0.243 70 D C -1.276 174.707 176.300 -0.529 0.000 1.075 70 D CA -0.302 53.557 54.000 -0.235 0.000 0.832 70 D CB 1.176 41.899 40.800 -0.128 0.000 1.162 70 D HN 0.215 nan 8.370 nan 0.000 0.515 71 F N 0.222 120.269 119.950 0.162 0.000 2.620 71 F HA 0.701 5.228 4.527 0.000 0.000 0.320 71 F C 0.242 176.259 175.800 0.362 0.000 1.069 71 F CA -0.762 57.397 58.000 0.265 0.000 0.953 71 F CB 2.259 41.453 39.000 0.323 0.000 1.322 71 F HN -0.029 nan 8.300 nan 0.000 0.479 72 T N 2.307 117.184 114.554 0.538 0.000 2.952 72 T HA 0.521 4.871 4.350 0.000 0.000 0.305 72 T C -1.796 172.868 174.700 -0.059 0.000 1.064 72 T CA -0.455 61.800 62.100 0.259 0.000 1.008 72 T CB 1.882 70.809 68.868 0.098 0.000 1.078 72 T HN 0.485 nan 8.240 nan 0.000 0.459 73 L N 2.957 123.827 121.223 -0.588 0.000 2.307 73 L HA 0.782 5.122 4.340 0.000 0.000 0.284 73 L C -0.570 176.011 176.870 -0.482 0.000 1.023 73 L CA 0.258 54.520 54.840 -0.962 0.000 0.810 73 L CB 1.444 42.400 42.059 -1.838 0.000 1.231 73 L HN 0.665 nan 8.230 nan 0.000 0.423 74 T N 6.394 120.752 114.554 -0.327 0.000 2.848 74 T HA 0.587 4.937 4.350 0.000 0.000 0.285 74 T C -0.296 174.243 174.700 -0.268 0.000 0.995 74 T CA -0.132 61.822 62.100 -0.243 0.000 0.970 74 T CB 1.043 69.817 68.868 -0.157 0.000 0.976 74 T HN 0.446 nan 8.240 nan 0.000 0.441 75 I N 3.116 123.494 120.570 -0.320 0.000 2.371 75 I HA 0.172 4.342 4.170 0.000 0.000 0.282 75 I C 1.679 177.609 176.117 -0.312 0.000 1.031 75 I CA -0.541 60.487 61.300 -0.453 0.000 1.180 75 I CB 1.529 39.203 38.000 -0.543 0.000 1.336 75 I HN 0.791 nan 8.210 nan 0.000 0.467 76 S N 3.124 118.663 115.700 -0.268 0.000 2.359 76 S HA -0.138 4.332 4.470 0.000 0.000 0.224 76 S C 1.036 175.540 174.600 -0.160 0.000 1.035 76 S CA 0.882 58.975 58.200 -0.179 0.000 1.018 76 S CB -0.022 63.094 63.200 -0.141 0.000 0.876 76 S HN 0.563 nan 8.310 nan 0.000 0.448 77 S N 0.708 116.295 115.700 -0.188 0.000 2.746 77 S HA 0.530 5.000 4.470 0.000 0.000 0.273 77 S C -0.914 173.587 174.600 -0.165 0.000 1.172 77 S CA -0.863 57.251 58.200 -0.143 0.000 1.116 77 S CB 0.544 63.680 63.200 -0.107 0.000 1.057 77 S HN 0.437 nan 8.310 nan 0.000 0.483 78 L N 5.275 126.412 121.223 -0.143 0.000 2.462 78 L HA 0.396 4.736 4.340 0.000 0.000 0.272 78 L C -0.040 176.786 176.870 -0.074 0.000 1.166 78 L CA 1.042 55.806 54.840 -0.126 0.000 0.880 78 L CB 0.539 42.542 42.059 -0.093 0.000 1.142 78 L HN 0.617 nan 8.230 nan 0.000 0.473 79 Q N 3.366 123.134 119.800 -0.054 0.000 2.297 79 Q HA 0.462 4.802 4.340 0.000 0.000 0.269 79 Q C 0.768 176.779 176.000 0.018 0.000 1.051 79 Q CA 0.014 55.808 55.803 -0.015 0.000 0.869 79 Q CB 1.618 30.353 28.738 -0.005 0.000 1.346 79 Q HN 0.765 nan 8.270 nan 0.000 0.457 80 A N 1.178 124.011 122.820 0.021 0.000 1.940 80 A HA -0.246 4.075 4.320 0.000 0.000 0.219 80 A C 1.572 179.187 177.584 0.051 0.000 1.176 80 A CA 2.147 54.203 52.037 0.031 0.000 0.631 80 A CB -0.491 18.522 19.000 0.022 0.000 0.814 80 A HN 0.829 nan 8.150 nan 0.000 0.446 81 E N -0.452 119.784 120.200 0.060 0.000 2.409 81 E HA -0.157 4.193 4.350 0.000 0.000 0.198 81 E C 0.284 176.963 176.600 0.132 0.000 1.024 81 E CA 1.093 57.541 56.400 0.080 0.000 0.861 81 E CB -0.229 29.518 29.700 0.079 0.000 0.788 81 E HN 0.498 nan 8.360 nan 0.000 0.521 82 D N 0.966 121.463 120.400 0.161 0.000 2.349 82 D HA 0.020 4.660 4.640 0.000 0.000 0.215 82 D C 0.101 176.569 176.300 0.280 0.000 1.016 82 D CA 0.135 54.310 54.000 0.291 0.000 0.870 82 D CB 0.413 41.354 40.800 0.236 0.000 0.917 82 D HN 0.039 nan 8.370 nan 0.000 0.524 83 V N 1.512 121.517 119.914 0.152 0.000 2.434 83 V HA 0.384 4.504 4.120 0.000 0.000 0.281 83 V C 0.627 176.762 176.094 0.069 0.000 1.005 83 V CA 0.253 62.622 62.300 0.115 0.000 1.089 83 V CB -0.190 31.669 31.823 0.061 0.000 0.978 83 V HN 0.251 nan 8.190 nan 0.000 0.474 84 A N 4.880 127.734 122.820 0.056 0.000 2.457 84 A HA 0.752 5.072 4.320 0.000 0.000 0.305 84 A C -1.257 176.209 177.584 -0.197 0.000 1.110 84 A CA -0.514 51.444 52.037 -0.132 0.000 0.616 84 A CB 1.069 19.888 19.000 -0.301 0.000 1.371 84 A HN 0.420 nan 8.150 nan 0.000 0.525 85 V N 0.664 120.372 119.914 -0.345 0.000 2.427 85 V HA 0.548 4.668 4.120 0.000 0.000 0.286 85 V C -1.292 174.443 176.094 -0.599 0.000 1.034 85 V CA -0.149 61.934 62.300 -0.362 0.000 0.893 85 V CB 0.915 32.506 31.823 -0.386 0.000 0.982 85 V HN 0.651 nan 8.190 nan 0.000 0.452 86 Y N 3.859 124.020 120.300 -0.232 0.000 2.377 86 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 86 Y C -0.527 175.320 175.900 -0.088 0.000 1.011 86 Y CA -0.618 57.453 58.100 -0.049 0.000 1.093 86 Y CB 1.672 40.208 38.460 0.126 0.000 1.201 86 Y HN 0.526 nan 8.280 nan 0.000 0.455 87 Y N 1.298 121.832 120.300 0.391 0.000 2.446 87 Y HA 0.561 5.111 4.550 0.001 0.000 0.345 87 Y C 0.026 176.122 175.900 0.327 0.000 0.984 87 Y CA -1.550 56.720 58.100 0.282 0.000 1.058 87 Y CB 1.346 39.808 38.460 0.004 0.000 1.220 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 1.231 119.913 118.600 0.136 0.000 2.351 88 c HA 0.800 5.370 4.570 0.000 0.000 0.359 88 c C -0.524 173.528 174.090 -0.063 0.000 1.193 88 c CA -0.715 55.288 56.329 -0.543 0.000 2.270 88 c CB 1.192 43.021 42.510 -1.136 0.000 2.369 88 c HN 0.881 nan 8.230 nan 0.000 0.553 89 Q N 1.372 121.093 119.800 -0.132 0.000 2.289 89 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 89 Q C -1.512 174.423 176.000 -0.108 0.000 1.038 89 Q CA -0.088 55.655 55.803 -0.100 0.000 0.812 89 Q CB 2.104 30.760 28.738 -0.135 0.000 1.300 89 Q HN 0.944 nan 8.270 nan 0.000 0.427 90 Q N 2.227 121.941 119.800 -0.144 0.000 2.257 90 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 90 Q C -1.136 174.855 176.000 -0.015 0.000 0.920 90 Q CA -0.247 55.478 55.803 -0.130 0.000 0.927 90 Q CB 0.507 29.171 28.738 -0.123 0.000 1.229 90 Q HN 0.644 nan 8.270 nan 0.000 0.433 91 Y N 0.729 120.995 120.300 -0.057 0.000 2.736 91 Y HA 0.327 4.877 4.550 0.000 0.000 0.293 91 Y C 0.129 176.040 175.900 0.018 0.000 1.062 91 Y CA -1.302 56.765 58.100 -0.055 0.000 1.247 91 Y CB -0.440 37.974 38.460 -0.075 0.000 1.200 91 Y HN 0.763 nan 8.280 nan 0.000 0.552 92 Y N 1.958 122.184 120.300 -0.123 0.000 2.243 92 Y HA 0.054 4.604 4.550 0.000 0.000 0.293 92 Y C 1.320 177.199 175.900 -0.035 0.000 1.124 92 Y CA 0.641 58.685 58.100 -0.093 0.000 1.159 92 Y CB 0.013 38.416 38.460 -0.095 0.000 1.008 92 Y HN 0.278 nan 8.280 nan 0.000 0.527 93 S N -0.691 115.057 115.700 0.080 0.000 2.713 93 S HA 0.518 4.989 4.470 0.000 0.000 0.283 93 S C -0.344 174.237 174.600 -0.032 0.000 1.161 93 S CA -0.487 57.712 58.200 -0.001 0.000 0.999 93 S CB 1.678 64.919 63.200 0.069 0.000 1.039 93 S HN 0.134 nan 8.310 nan 0.000 0.548 94 T N 3.005 117.531 114.554 -0.046 0.000 2.815 94 T HA 0.584 4.934 4.350 0.000 0.000 0.289 94 T C -2.181 172.491 174.700 -0.046 0.000 1.000 94 T CA -0.769 61.300 62.100 -0.051 0.000 0.958 94 T CB 1.064 69.898 68.868 -0.055 0.000 0.944 94 T HN 0.740 nan 8.240 nan 0.000 0.442 95 P HA 0.521 nan 4.420 nan 0.000 0.278 95 P C -2.965 174.277 177.300 -0.098 0.000 1.266 95 P CA -1.737 61.316 63.100 -0.080 0.000 0.807 95 P CB 0.127 31.774 31.700 -0.089 0.000 1.094 96 P HA 0.202 nan 4.420 nan 0.000 0.272 96 P C -0.425 176.696 177.300 -0.299 0.000 1.240 96 P CA 0.100 63.092 63.100 -0.180 0.000 0.791 96 P CB 0.324 31.893 31.700 -0.217 0.000 0.978 97 T N -2.009 112.355 114.554 -0.316 0.000 2.900 97 T HA 0.679 5.030 4.350 0.000 0.000 0.295 97 T C -0.734 173.741 174.700 -0.375 0.000 1.044 97 T CA -0.606 61.306 62.100 -0.314 0.000 0.995 97 T CB 0.524 69.316 68.868 -0.127 0.000 1.072 97 T HN -0.020 nan 8.240 nan 0.000 0.473 98 F N 0.755 120.606 119.950 -0.165 0.000 2.408 98 F HA 0.700 5.228 4.527 0.001 0.000 0.325 98 F C 1.446 177.209 175.800 -0.060 0.000 1.082 98 F CA -0.214 57.683 58.000 -0.172 0.000 1.032 98 F CB 0.930 39.707 39.000 -0.371 0.000 1.259 98 F HN 1.003 nan 8.300 nan 0.000 0.503 99 G N -0.103 108.854 108.800 0.261 0.000 2.588 99 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 99 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 99 G C 1.023 176.093 174.900 0.283 0.000 1.307 99 G CA -0.266 44.955 45.100 0.203 0.000 1.016 99 G HN 0.896 nan 8.290 nan 0.000 0.503 100 G N -1.570 107.365 108.800 0.225 0.000 2.534 100 G HA2 0.447 4.407 3.960 0.000 0.000 0.217 100 G HA3 0.447 4.407 3.960 0.000 0.000 0.217 100 G C 0.993 176.060 174.900 0.279 0.000 1.128 100 G CA 1.030 46.263 45.100 0.222 0.000 0.784 100 G HN 2.005 nan 8.290 nan 0.000 0.542 101 G N -1.936 107.015 108.800 0.252 0.000 2.719 101 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 101 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 101 G C -0.592 174.275 174.900 -0.055 0.000 1.201 101 G CA -0.350 44.665 45.100 -0.142 0.000 0.768 101 G HN 0.646 nan 8.290 nan 0.000 0.629 102 T N 2.039 116.552 114.554 -0.067 0.000 2.881 102 T HA 0.486 4.836 4.350 0.000 0.000 0.291 102 T C 0.215 174.939 174.700 0.040 0.000 0.990 102 T CA -0.635 61.489 62.100 0.041 0.000 0.976 102 T CB 1.603 70.548 68.868 0.129 0.000 0.970 102 T HN 0.732 nan 8.240 nan 0.000 0.438 103 K N 3.319 123.731 120.400 0.020 0.000 2.349 103 K HA 0.474 4.794 4.320 0.000 0.000 0.288 103 K C -0.845 175.802 176.600 0.077 0.000 1.058 103 K CA -0.360 55.943 56.287 0.028 0.000 0.953 103 K CB 0.432 32.935 32.500 0.005 0.000 0.997 103 K HN 0.322 nan 8.250 nan 0.000 0.477 104 V N 4.849 124.844 119.914 0.135 0.000 2.417 104 V HA 0.322 4.442 4.120 0.000 0.000 0.291 104 V C -0.482 175.670 176.094 0.096 0.000 1.024 104 V CA -0.630 61.748 62.300 0.131 0.000 0.861 104 V CB 1.486 33.437 31.823 0.213 0.000 0.985 104 V HN 0.882 nan 8.190 nan 0.000 0.436 105 E N 3.790 124.022 120.200 0.053 0.000 2.410 105 E HA 0.573 4.923 4.350 0.000 0.000 0.269 105 E C -1.333 175.280 176.600 0.022 0.000 0.937 105 E CA -1.015 55.408 56.400 0.038 0.000 0.793 105 E CB 2.627 32.342 29.700 0.025 0.000 1.314 105 E HN 0.351 nan 8.360 nan 0.000 0.447 106 I N 1.971 122.551 120.570 0.017 0.000 2.331 106 I HA 0.163 4.333 4.170 0.000 0.000 0.292 106 I C -0.057 176.062 176.117 0.003 0.000 0.998 106 I CA -0.662 60.641 61.300 0.006 0.000 1.267 106 I CB 1.010 39.013 38.000 0.006 0.000 1.386 106 I HN 0.345 nan 8.210 nan 0.000 0.476 107 K N 7.018 127.416 120.400 -0.002 0.000 2.231 107 K HA 0.278 4.598 4.320 0.000 0.000 0.275 107 K C -0.091 176.507 176.600 -0.004 0.000 1.105 107 K CA -0.251 56.034 56.287 -0.002 0.000 0.931 107 K CB 0.271 32.768 32.500 -0.005 0.000 1.296 107 K HN 0.452 nan 8.250 nan 0.000 0.446 108 R N 0.000 120.499 120.500 -0.002 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 108 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535