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 3kov_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YNEPHESRTN SDIVEALNKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 R N -0.188 120.312 120.500 0.001 0.000 2.113 3 R HA -0.061 4.279 4.340 0.000 0.000 0.244 3 R C 0.554 176.854 176.300 0.001 0.000 1.142 3 R CA 1.415 57.515 56.100 0.001 0.000 0.953 3 R CB -0.190 30.111 30.300 0.002 0.000 0.860 3 R HN 0.294 nan 8.270 nan 0.000 0.438 4 K N 0.576 120.976 120.400 0.001 0.000 2.259 4 K HA 0.224 4.544 4.320 0.000 0.000 0.249 4 K C -0.748 175.852 176.600 0.000 0.000 0.942 4 K CA -0.711 55.577 56.287 0.001 0.000 0.816 4 K CB 2.193 34.694 32.500 0.002 0.000 1.155 4 K HN -0.144 nan 8.250 nan 0.000 0.428 5 K N 3.156 123.556 120.400 0.000 0.000 2.202 5 K HA 0.228 4.548 4.320 0.000 0.000 0.264 5 K C -0.259 176.341 176.600 0.000 0.000 1.010 5 K CA -0.458 55.828 56.287 -0.000 0.000 0.940 5 K CB 0.518 33.018 32.500 -0.001 0.000 0.983 5 K HN 0.521 nan 8.250 nan 0.000 0.475 6 I N 0.163 120.733 120.570 0.000 0.000 2.730 6 I HA 0.328 4.498 4.170 0.000 0.000 0.298 6 I C -1.187 174.931 176.117 0.002 0.000 1.089 6 I CA -0.969 60.332 61.300 0.002 0.000 1.041 6 I CB 1.668 39.670 38.000 0.003 0.000 1.235 6 I HN 0.563 nan 8.210 nan 0.000 0.423 7 Q N 4.307 124.108 119.800 0.003 0.000 2.279 7 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 7 Q C -0.114 175.888 176.000 0.005 0.000 0.937 7 Q CA -0.724 55.081 55.803 0.003 0.000 0.933 7 Q CB 1.936 30.676 28.738 0.004 0.000 1.189 7 Q HN 0.525 nan 8.270 nan 0.000 0.417 8 I N 3.882 124.454 120.570 0.004 0.000 2.769 8 I HA -0.009 4.161 4.170 0.000 0.000 0.285 8 I C 0.372 176.494 176.117 0.008 0.000 1.173 8 I CA 0.909 62.213 61.300 0.006 0.000 1.389 8 I CB -1.576 36.426 38.000 0.004 0.000 1.404 8 I HN 0.578 nan 8.210 nan 0.000 0.544 9 T N 3.266 117.827 114.554 0.011 0.000 2.927 9 T HA 0.216 4.566 4.350 0.000 0.000 0.350 9 T C -0.295 174.415 174.700 0.016 0.000 1.746 9 T CA -1.155 60.952 62.100 0.012 0.000 1.081 9 T CB 1.396 70.270 68.868 0.010 0.000 1.551 9 T HN 0.641 nan 8.240 nan 0.000 0.489 10 R N 1.669 122.179 120.500 0.017 0.000 2.488 10 R HA 0.065 4.405 4.340 0.000 0.000 0.317 10 R C 0.085 176.395 176.300 0.017 0.000 0.941 10 R CA -0.392 55.720 56.100 0.019 0.000 1.076 10 R CB -0.088 30.222 30.300 0.017 0.000 0.917 10 R HN 0.527 nan 8.270 nan 0.000 0.407 11 I N 7.057 127.640 120.570 0.020 0.000 2.769 11 I HA -0.162 4.008 4.170 0.000 0.000 0.285 11 I C 1.500 177.625 176.117 0.013 0.000 1.173 11 I CA 0.511 61.821 61.300 0.018 0.000 1.389 11 I CB 0.062 38.076 38.000 0.023 0.000 1.404 11 I HN 0.756 nan 8.210 nan 0.000 0.544 12 M N 3.405 123.010 119.600 0.010 0.000 2.319 12 M HA -0.079 4.401 4.480 0.000 0.000 0.265 12 M C 0.690 176.993 176.300 0.005 0.000 1.068 12 M CA 0.730 56.034 55.300 0.007 0.000 1.118 12 M CB -1.061 31.542 32.600 0.006 0.000 1.395 12 M HN 0.484 nan 8.290 nan 0.000 0.435 13 D N 1.920 122.324 120.400 0.007 0.000 2.367 13 D HA -0.003 4.637 4.640 0.000 0.000 0.255 13 D C 0.998 177.301 176.300 0.005 0.000 1.300 13 D CA 0.217 54.220 54.000 0.006 0.000 0.959 13 D CB 0.508 41.312 40.800 0.007 0.000 1.064 13 D HN 0.018 nan 8.370 nan 0.000 0.509 14 E N 2.947 123.148 120.200 0.001 0.000 2.301 14 E HA -0.253 4.097 4.350 0.000 0.000 0.202 14 E C 1.439 178.038 176.600 -0.002 0.000 1.017 14 E CA 0.921 57.318 56.400 -0.004 0.000 0.831 14 E CB 0.115 29.812 29.700 -0.006 0.000 0.742 14 E HN 0.609 nan 8.360 nan 0.000 0.491 15 R N -0.150 120.352 120.500 0.003 0.000 2.074 15 R HA 0.046 4.386 4.340 0.000 0.000 0.218 15 R C 2.197 178.506 176.300 0.015 0.000 1.137 15 R CA 0.481 56.585 56.100 0.008 0.000 0.998 15 R CB -0.125 30.179 30.300 0.007 0.000 0.895 15 R HN 0.032 nan 8.270 nan 0.000 0.442 16 N N 1.373 120.082 118.700 0.016 0.000 2.223 16 N HA -0.186 4.554 4.740 0.000 0.000 0.185 16 N C 1.706 177.235 175.510 0.032 0.000 1.016 16 N CA 1.126 54.189 53.050 0.021 0.000 0.863 16 N CB 0.039 38.536 38.487 0.017 0.000 0.983 16 N HN 0.127 nan 8.380 nan 0.000 0.429 17 R N 0.577 121.094 120.500 0.028 0.000 2.082 17 R HA -0.104 4.236 4.340 0.000 0.000 0.234 17 R C 2.137 178.474 176.300 0.061 0.000 1.136 17 R CA 1.494 57.618 56.100 0.040 0.000 0.935 17 R CB -0.336 29.974 30.300 0.017 0.000 0.842 17 R HN 0.158 nan 8.270 nan 0.000 0.430 18 Q N 0.145 119.962 119.800 0.028 0.000 2.170 18 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 18 Q C 2.031 178.085 176.000 0.090 0.000 0.976 18 Q CA 1.721 57.540 55.803 0.026 0.000 0.858 18 Q CB 0.124 28.860 28.738 -0.004 0.000 0.907 18 Q HN 0.357 nan 8.270 nan 0.000 0.433 19 V N -0.318 119.637 119.914 0.068 0.000 2.302 19 V HA -0.178 3.942 4.120 0.000 0.000 0.243 19 V C 2.327 178.466 176.094 0.075 0.000 1.036 19 V CA 1.983 64.321 62.300 0.063 0.000 1.020 19 V CB -1.015 30.830 31.823 0.037 0.000 0.657 19 V HN 0.295 nan 8.190 nan 0.000 0.453 20 T N 0.547 115.143 114.554 0.070 0.000 2.699 20 T HA -0.250 4.100 4.350 0.000 0.000 0.268 20 T C 1.667 176.404 174.700 0.062 0.000 1.036 20 T CA 2.249 64.382 62.100 0.054 0.000 1.147 20 T CB -0.482 68.414 68.868 0.047 0.000 0.862 20 T HN 0.432 nan 8.240 nan 0.000 0.446 21 F N 2.056 121.978 119.950 -0.047 0.000 2.043 21 F HA -0.253 4.274 4.527 0.000 0.000 0.297 21 F C 2.485 178.228 175.800 -0.096 0.000 1.118 21 F CA 1.956 59.905 58.000 -0.085 0.000 1.202 21 F CB -0.922 38.013 39.000 -0.109 0.000 0.965 21 F HN 0.076 nan 8.300 nan 0.000 0.482 22 T N 0.913 115.539 114.554 0.121 0.000 2.720 22 T HA -0.211 4.139 4.350 0.000 0.000 0.268 22 T C 1.897 176.567 174.700 -0.050 0.000 1.037 22 T CA 1.885 63.999 62.100 0.023 0.000 1.144 22 T CB -0.273 68.657 68.868 0.103 0.000 0.864 22 T HN 0.290 nan 8.240 nan 0.000 0.444 23 K N 0.833 121.223 120.400 -0.017 0.000 1.985 23 K HA -0.019 4.301 4.320 0.000 0.000 0.210 23 K C 2.662 179.261 176.600 -0.002 0.000 1.047 23 K CA 1.143 57.435 56.287 0.008 0.000 0.932 23 K CB -0.207 32.299 32.500 0.011 0.000 0.716 23 K HN 0.203 nan 8.250 nan 0.000 0.439 24 R N 1.270 121.726 120.500 -0.073 0.000 2.081 24 R HA -0.129 4.211 4.340 0.000 0.000 0.235 24 R C 2.376 178.571 176.300 -0.176 0.000 1.131 24 R CA 1.402 57.438 56.100 -0.107 0.000 0.960 24 R CB -0.191 30.041 30.300 -0.113 0.000 0.856 24 R HN 0.162 nan 8.270 nan 0.000 0.436 25 K N 0.298 120.511 120.400 -0.312 0.000 2.089 25 K HA -0.237 4.083 4.320 0.000 0.000 0.210 25 K C 1.820 178.322 176.600 -0.164 0.000 1.048 25 K CA 1.732 57.793 56.287 -0.375 0.000 0.926 25 K CB -0.255 31.855 32.500 -0.651 0.000 0.714 25 K HN 0.089 nan 8.250 nan 0.000 0.448 26 F N 0.831 120.659 119.950 -0.203 0.000 2.163 26 F HA 0.068 4.595 4.527 -0.000 0.000 0.297 26 F C 1.969 177.693 175.800 -0.126 0.000 1.094 26 F CA 1.678 59.596 58.000 -0.136 0.000 1.290 26 F CB -0.813 38.130 39.000 -0.095 0.000 1.017 26 F HN 0.099 nan 8.300 nan 0.000 0.483 27 G N 0.982 109.663 108.800 -0.199 0.000 2.446 27 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 27 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 27 G C 1.631 176.349 174.900 -0.304 0.000 1.168 27 G CA 1.001 45.941 45.100 -0.267 0.000 0.771 27 G HN 0.380 nan 8.290 nan 0.000 0.551 28 L N 0.813 121.889 121.223 -0.246 0.000 1.978 28 L HA -0.103 4.237 4.340 0.000 0.000 0.218 28 L C 3.030 179.710 176.870 -0.316 0.000 1.075 28 L CA 1.929 56.627 54.840 -0.235 0.000 0.767 28 L CB -0.677 41.259 42.059 -0.204 0.000 0.890 28 L HN 0.284 nan 8.230 nan 0.000 0.434 29 M N -1.135 118.243 119.600 -0.369 0.000 2.149 29 M HA -0.269 4.211 4.480 0.000 0.000 0.261 29 M C 2.274 178.244 176.300 -0.552 0.000 1.064 29 M CA 1.902 56.895 55.300 -0.511 0.000 1.102 29 M CB -0.562 31.829 32.600 -0.347 0.000 1.369 29 M HN 0.275 nan 8.290 nan 0.000 0.408 30 K N 0.744 120.808 120.400 -0.560 0.000 2.002 30 K HA -0.182 4.138 4.320 0.000 0.000 0.209 30 K C 2.081 178.562 176.600 -0.197 0.000 1.048 30 K CA 1.281 57.318 56.287 -0.417 0.000 0.930 30 K CB 0.088 32.242 32.500 -0.577 0.000 0.714 30 K HN 0.047 nan 8.250 nan 0.000 0.438 31 K N 0.623 120.878 120.400 -0.241 0.000 1.987 31 K HA -0.182 4.138 4.320 0.000 0.000 0.216 31 K C 2.219 178.699 176.600 -0.199 0.000 1.051 31 K CA 1.659 57.833 56.287 -0.188 0.000 0.942 31 K CB -0.889 31.509 32.500 -0.170 0.000 0.722 31 K HN 0.331 nan 8.250 nan 0.000 0.444 32 A N 1.168 123.831 122.820 -0.262 0.000 1.915 32 A HA -0.272 4.048 4.320 0.000 0.000 0.220 32 A C 2.215 179.684 177.584 -0.190 0.000 1.198 32 A CA 2.185 54.065 52.037 -0.262 0.000 0.647 32 A CB -1.108 17.611 19.000 -0.468 0.000 0.825 32 A HN 0.475 nan 8.150 nan 0.000 0.456 33 Y N 1.138 121.200 120.300 -0.395 0.000 2.040 33 Y HA -0.280 4.270 4.550 0.000 0.000 0.275 33 Y C 2.156 178.020 175.900 -0.061 0.000 1.171 33 Y CA 2.351 60.361 58.100 -0.149 0.000 1.123 33 Y CB -0.867 37.490 38.460 -0.172 0.000 0.963 33 Y HN 0.537 nan 8.280 nan 0.000 0.493 34 E N -0.136 119.713 120.200 -0.585 0.000 2.077 34 E HA -0.207 4.143 4.350 0.000 0.000 0.193 34 E C 2.131 178.526 176.600 -0.343 0.000 0.989 34 E CA 1.284 57.302 56.400 -0.637 0.000 0.800 34 E CB -0.445 29.041 29.700 -0.356 0.000 0.746 34 E HN 0.460 nan 8.360 nan 0.000 0.452 35 L N 1.375 122.472 121.223 -0.211 0.000 1.994 35 L HA -0.212 4.128 4.340 0.000 0.000 0.208 35 L C 2.457 179.267 176.870 -0.098 0.000 1.071 35 L CA 2.342 57.106 54.840 -0.127 0.000 0.745 35 L CB -1.132 40.874 42.059 -0.088 0.000 0.892 35 L HN 0.086 nan 8.230 nan 0.000 0.431 36 S N -1.257 114.406 115.700 -0.062 0.000 2.393 36 S HA -0.245 4.225 4.470 0.000 0.000 0.234 36 S C 1.864 176.438 174.600 -0.044 0.000 1.064 36 S CA 2.408 60.607 58.200 -0.002 0.000 1.088 36 S CB -0.786 62.483 63.200 0.115 0.000 0.939 36 S HN 0.329 nan 8.310 nan 0.000 0.448 37 V N 1.327 121.160 119.914 -0.134 0.000 2.374 37 V HA 0.078 4.198 4.120 0.000 0.000 0.241 37 V C 2.522 178.552 176.094 -0.105 0.000 1.034 37 V CA 1.455 63.678 62.300 -0.128 0.000 1.037 37 V CB -0.708 30.960 31.823 -0.259 0.000 0.682 37 V HN 0.467 nan 8.190 nan 0.000 0.463 38 L N -0.265 120.875 121.223 -0.138 0.000 2.043 38 L HA -0.260 4.080 4.340 0.000 0.000 0.212 38 L C 1.984 178.818 176.870 -0.060 0.000 1.075 38 L CA 1.634 56.416 54.840 -0.096 0.000 0.752 38 L CB -0.465 41.531 42.059 -0.104 0.000 0.891 38 L HN 0.437 nan 8.230 nan 0.000 0.432 39 C N -1.312 117.955 119.300 -0.054 0.000 3.104 39 C HA 0.209 4.669 4.460 0.000 0.000 0.284 39 C C 0.873 175.851 174.990 -0.020 0.000 1.326 39 C CA -0.693 58.305 59.018 -0.033 0.000 1.725 39 C CB -0.761 26.960 27.740 -0.032 0.000 2.156 39 C HN 0.631 nan 8.230 nan 0.000 0.638 40 D N 0.841 121.229 120.400 -0.020 0.000 2.723 40 D HA -0.177 4.463 4.640 0.000 0.000 0.236 40 D C 0.025 176.324 176.300 -0.000 0.000 1.138 40 D CA 0.912 54.908 54.000 -0.007 0.000 0.676 40 D CB -1.394 39.403 40.800 -0.004 0.000 1.069 40 D HN 0.699 nan 8.370 nan 0.000 0.430 41 C N -0.928 118.372 119.300 -0.000 0.000 2.470 41 C HA 0.826 5.286 4.460 0.000 0.000 0.341 41 C C 0.415 175.415 174.990 0.016 0.000 1.190 41 C CA -1.126 57.896 59.018 0.006 0.000 1.904 41 C CB 1.705 29.446 27.740 0.001 0.000 2.354 41 C HN 0.307 nan 8.230 nan 0.000 0.509 42 E N 1.037 121.246 120.200 0.014 0.000 2.174 42 E HA 0.630 4.980 4.350 0.000 0.000 0.282 42 E C -0.804 175.809 176.600 0.021 0.000 0.992 42 E CA -0.040 56.368 56.400 0.014 0.000 0.803 42 E CB 1.243 30.945 29.700 0.004 0.000 1.090 42 E HN 0.588 nan 8.360 nan 0.000 0.396 43 I N 1.830 122.426 120.570 0.044 0.000 2.545 43 I HA 0.547 4.717 4.170 0.000 0.000 0.292 43 I C -0.644 175.505 176.117 0.054 0.000 1.040 43 I CA -0.910 60.441 61.300 0.085 0.000 1.068 43 I CB 2.029 40.147 38.000 0.197 0.000 1.251 43 I HN 0.476 nan 8.210 nan 0.000 0.424 44 A N 6.184 129.027 122.820 0.038 0.000 2.356 44 A HA 0.851 5.171 4.320 0.000 0.000 0.310 44 A C -1.580 176.038 177.584 0.056 0.000 1.075 44 A CA -0.451 51.588 52.037 0.004 0.000 0.746 44 A CB 1.711 20.681 19.000 -0.049 0.000 1.221 44 A HN 0.566 nan 8.150 nan 0.000 0.443 45 L N 3.088 124.376 121.223 0.107 0.000 2.406 45 L HA 0.755 5.095 4.340 0.000 0.000 0.272 45 L C -1.436 175.465 176.870 0.052 0.000 0.980 45 L CA -0.226 54.672 54.840 0.096 0.000 0.831 45 L CB 1.223 43.380 42.059 0.163 0.000 1.253 45 L HN 0.613 nan 8.230 nan 0.000 0.406 46 I N 6.242 126.821 120.570 0.013 0.000 2.436 46 I HA 0.503 4.673 4.170 0.000 0.000 0.289 46 I C -0.778 175.332 176.117 -0.011 0.000 1.010 46 I CA -0.384 60.901 61.300 -0.025 0.000 1.098 46 I CB 1.791 39.773 38.000 -0.029 0.000 1.266 46 I HN 0.510 nan 8.210 nan 0.000 0.434 47 I N 5.718 126.260 120.570 -0.047 0.000 2.545 47 I HA 0.436 4.606 4.170 0.000 0.000 0.292 47 I C -1.215 174.911 176.117 0.015 0.000 1.040 47 I CA -0.535 60.802 61.300 0.062 0.000 1.068 47 I CB 2.160 40.220 38.000 0.100 0.000 1.251 47 I HN 0.337 nan 8.210 nan 0.000 0.424 48 F N 4.345 124.460 119.950 0.274 0.000 2.499 48 F HA 0.302 4.829 4.527 0.000 0.000 0.333 48 F C 0.340 176.282 175.800 0.236 0.000 1.138 48 F CA -0.919 57.246 58.000 0.275 0.000 0.945 48 F CB 1.401 40.490 39.000 0.148 0.000 1.181 48 F HN 0.525 nan 8.300 nan 0.000 0.435 49 N N 0.462 119.411 118.700 0.415 0.000 2.326 49 N HA 0.005 4.745 4.740 0.000 0.000 0.239 49 N C 0.943 176.493 175.510 0.067 0.000 1.301 49 N CA 0.111 53.190 53.050 0.048 0.000 0.909 49 N CB 0.347 38.617 38.487 -0.361 0.000 1.156 49 N HN 0.506 nan 8.380 nan 0.000 0.462 50 S N -0.636 115.039 115.700 -0.042 0.000 2.428 50 S HA -0.203 4.267 4.470 0.000 0.000 0.240 50 S C 1.055 175.660 174.600 0.008 0.000 1.036 50 S CA 1.416 59.610 58.200 -0.010 0.000 1.009 50 S CB -0.707 62.467 63.200 -0.043 0.000 0.803 50 S HN 0.640 nan 8.310 nan 0.000 0.486 51 S N 1.654 117.361 115.700 0.012 0.000 2.614 51 S HA 0.249 4.719 4.470 0.000 0.000 0.230 51 S C 0.162 174.804 174.600 0.071 0.000 0.952 51 S CA -0.403 57.813 58.200 0.028 0.000 0.949 51 S CB -0.290 62.918 63.200 0.013 0.000 0.786 51 S HN 0.467 nan 8.310 nan 0.000 0.478 52 N N 1.603 120.376 118.700 0.122 0.000 2.747 52 N HA -0.160 4.580 4.740 0.000 0.000 0.249 52 N C -0.268 175.425 175.510 0.304 0.000 1.107 52 N CA 0.899 54.052 53.050 0.172 0.000 0.707 52 N CB -0.875 37.621 38.487 0.016 0.000 1.054 52 N HN 0.573 nan 8.380 nan 0.000 0.555 53 K N 0.540 121.123 120.400 0.305 0.000 2.110 53 K HA 0.469 4.789 4.320 0.000 0.000 0.263 53 K C -0.288 176.363 176.600 0.085 0.000 0.975 53 K CA -0.686 55.697 56.287 0.159 0.000 0.895 53 K CB 0.975 33.498 32.500 0.038 0.000 1.060 53 K HN 0.076 nan 8.250 nan 0.000 0.448 54 L N 3.915 124.948 121.223 -0.316 0.000 2.322 54 L HA 0.555 4.895 4.340 0.000 0.000 0.279 54 L C -1.695 174.720 176.870 -0.759 0.000 1.036 54 L CA 0.036 54.557 54.840 -0.531 0.000 0.807 54 L CB 0.671 42.464 42.059 -0.443 0.000 1.226 54 L HN 0.513 nan 8.230 nan 0.000 0.433 55 F N 2.749 122.582 119.950 -0.195 0.000 2.581 55 F HA 0.640 5.167 4.527 0.000 0.000 0.311 55 F C -0.565 175.175 175.800 -0.101 0.000 1.113 55 F CA -0.575 57.384 58.000 -0.068 0.000 0.935 55 F CB 1.881 40.903 39.000 0.037 0.000 1.232 55 F HN 0.568 nan 8.300 nan 0.000 0.445 56 Q N 1.987 121.847 119.800 0.100 0.000 2.345 56 Q HA 0.657 4.997 4.340 0.000 0.000 0.275 56 Q C -2.142 173.929 176.000 0.120 0.000 1.063 56 Q CA -1.103 54.735 55.803 0.058 0.000 0.819 56 Q CB 3.135 31.858 28.738 -0.025 0.000 1.356 56 Q HN 0.700 nan 8.270 nan 0.000 0.418 57 Y N 1.238 121.536 120.300 -0.003 0.000 2.524 57 Y HA 0.879 5.429 4.550 0.000 0.000 0.344 57 Y C -1.816 174.079 175.900 -0.008 0.000 1.012 57 Y CA -0.695 57.405 58.100 -0.001 0.000 1.068 57 Y CB 2.288 40.746 38.460 -0.004 0.000 1.249 57 Y HN 1.026 nan 8.280 nan 0.000 0.468 58 A N 2.172 124.313 122.820 -1.131 0.000 2.517 58 A HA 0.436 4.756 4.320 0.000 0.000 0.297 58 A C 0.188 177.128 177.584 -1.073 0.000 1.050 58 A CA -0.181 51.307 52.037 -0.915 0.000 0.694 58 A CB 0.761 19.544 19.000 -0.361 0.000 1.277 58 A HN 1.155 nan 8.150 nan 0.000 0.400 59 S N 0.970 116.279 115.700 -0.651 0.000 2.423 59 S HA -0.055 4.415 4.470 0.000 0.000 0.231 59 S C 1.163 175.677 174.600 -0.143 0.000 1.014 59 S CA 2.255 60.325 58.200 -0.217 0.000 0.965 59 S CB -0.496 62.730 63.200 0.043 0.000 0.785 59 S HN 1.607 nan 8.310 nan 0.000 0.495 60 T N -1.682 112.776 114.554 -0.160 0.000 2.709 60 T HA 0.324 4.674 4.350 0.000 0.000 0.147 60 T C -1.045 173.598 174.700 -0.094 0.000 0.821 60 T CA 0.132 62.177 62.100 -0.091 0.000 0.830 60 T CB -0.336 68.505 68.868 -0.046 0.000 2.347 60 T HN 0.112 nan 8.240 nan 0.000 0.351 61 D N 0.700 121.058 120.400 -0.070 0.000 2.462 61 D HA 0.397 5.037 4.640 0.000 0.000 0.249 61 D C 0.864 177.131 176.300 -0.055 0.000 1.117 61 D CA -0.599 53.369 54.000 -0.054 0.000 0.900 61 D CB 1.340 42.122 40.800 -0.030 0.000 1.039 61 D HN 0.382 nan 8.370 nan 0.000 0.516 62 M N 2.970 122.525 119.600 -0.073 0.000 2.082 62 M HA -0.184 4.296 4.480 0.000 0.000 0.258 62 M C 0.779 177.057 176.300 -0.036 0.000 1.069 62 M CA 1.894 57.151 55.300 -0.070 0.000 1.102 62 M CB -0.037 32.517 32.600 -0.076 0.000 1.336 62 M HN 0.176 nan 8.290 nan 0.000 0.404 63 D N -0.063 120.322 120.400 -0.024 0.000 2.178 63 D HA -0.175 4.465 4.640 0.000 0.000 0.202 63 D C 1.905 178.209 176.300 0.006 0.000 0.974 63 D CA 1.365 55.362 54.000 -0.005 0.000 0.841 63 D CB -0.461 40.338 40.800 -0.001 0.000 0.953 63 D HN 0.589 nan 8.370 nan 0.000 0.478 64 K N 1.193 121.593 120.400 -0.001 0.000 2.063 64 K HA -0.132 4.188 4.320 0.000 0.000 0.208 64 K C 1.963 178.574 176.600 0.018 0.000 1.048 64 K CA 0.972 57.263 56.287 0.008 0.000 0.928 64 K CB 0.055 32.554 32.500 -0.001 0.000 0.713 64 K HN -0.072 nan 8.250 nan 0.000 0.442 65 V N 1.926 121.844 119.914 0.007 0.000 2.307 65 V HA -0.234 3.886 4.120 0.000 0.000 0.245 65 V C 2.386 178.510 176.094 0.050 0.000 1.045 65 V CA 1.535 63.846 62.300 0.017 0.000 1.024 65 V CB -0.391 31.424 31.823 -0.014 0.000 0.651 65 V HN 0.322 nan 8.190 nan 0.000 0.449 66 L N -0.756 120.488 121.223 0.034 0.000 2.042 66 L HA -0.221 4.119 4.340 0.000 0.000 0.210 66 L C 2.516 179.471 176.870 0.142 0.000 1.076 66 L CA 1.262 56.143 54.840 0.068 0.000 0.749 66 L CB -0.735 41.343 42.059 0.032 0.000 0.893 66 L HN 0.330 nan 8.230 nan 0.000 0.432 67 L N 0.181 121.458 121.223 0.091 0.000 1.970 67 L HA -0.241 4.099 4.340 0.000 0.000 0.212 67 L C 2.625 179.551 176.870 0.093 0.000 1.071 67 L CA 1.856 56.746 54.840 0.084 0.000 0.751 67 L CB -0.625 41.465 42.059 0.051 0.000 0.889 67 L HN 0.109 nan 8.230 nan 0.000 0.432 68 K N -1.595 118.858 120.400 0.088 0.000 2.034 68 K HA -0.308 4.012 4.320 0.000 0.000 0.214 68 K C 2.137 178.813 176.600 0.126 0.000 1.051 68 K CA 2.346 58.691 56.287 0.096 0.000 0.931 68 K CB -0.785 31.767 32.500 0.087 0.000 0.715 68 K HN 0.389 nan 8.250 nan 0.000 0.446 69 Y N 2.178 122.485 120.300 0.011 0.000 2.014 69 Y HA -0.349 4.201 4.550 -0.000 0.000 0.272 69 Y C 2.591 178.517 175.900 0.043 0.000 1.164 69 Y CA 2.841 60.933 58.100 -0.013 0.000 1.114 69 Y CB -1.035 37.403 38.460 -0.036 0.000 0.961 69 Y HN 0.279 nan 8.280 nan 0.000 0.489 70 T N -2.022 112.559 114.554 0.045 0.000 2.849 70 T HA -0.222 4.128 4.350 0.000 0.000 0.270 70 T C 1.523 176.177 174.700 -0.076 0.000 1.066 70 T CA 1.835 63.900 62.100 -0.058 0.000 1.130 70 T CB -0.495 68.424 68.868 0.086 0.000 0.864 70 T HN 0.616 nan 8.240 nan 0.000 0.481 71 E N -0.430 119.761 120.200 -0.016 0.000 2.371 71 E HA 0.117 4.467 4.350 0.000 0.000 0.194 71 E C -0.107 176.487 176.600 -0.010 0.000 1.012 71 E CA -0.342 56.053 56.400 -0.007 0.000 0.860 71 E CB -0.023 29.684 29.700 0.012 0.000 0.811 71 E HN 0.627 nan 8.360 nan 0.000 0.502 72 Y N 1.446 121.655 120.300 -0.152 0.000 2.712 72 Y HA -0.109 4.441 4.550 -0.000 0.000 0.333 72 Y C 1.014 176.849 175.900 -0.108 0.000 1.225 72 Y CA 1.116 59.130 58.100 -0.143 0.000 1.499 72 Y CB 0.304 38.624 38.460 -0.234 0.000 1.288 72 Y HN -0.112 nan 8.280 nan 0.000 0.575 73 N N 2.421 120.943 118.700 -0.296 0.000 2.118 73 N HA 0.070 4.810 4.740 0.000 0.000 0.226 73 N C -0.852 174.585 175.510 -0.122 0.000 1.305 73 N CA -0.015 52.952 53.050 -0.140 0.000 0.890 73 N CB 0.415 38.827 38.487 -0.125 0.000 1.118 73 N HN 0.716 nan 8.380 nan 0.000 0.511 74 E N 1.736 121.787 120.200 -0.248 0.000 2.280 74 E HA 0.301 4.651 4.350 0.000 0.000 0.264 74 E C -2.389 174.382 176.600 0.285 0.000 1.064 74 E CA -1.858 54.526 56.400 -0.027 0.000 0.900 74 E CB 0.814 30.448 29.700 -0.109 0.000 1.123 74 E HN 0.167 nan 8.360 nan 0.000 0.418 75 P HA 0.019 nan 4.420 nan 0.000 0.272 75 P C -0.817 176.636 177.300 0.255 0.000 1.230 75 P CA 0.358 63.533 63.100 0.124 0.000 0.788 75 P CB 0.600 32.319 31.700 0.032 0.000 0.949 76 H N -2.180 116.959 119.070 0.115 0.000 2.987 76 H HA 0.240 4.796 4.556 0.000 0.000 0.316 76 H C -0.949 174.401 175.328 0.036 0.000 1.380 76 H CA -0.872 55.225 56.048 0.081 0.000 1.160 76 H CB 0.625 30.402 29.762 0.025 0.000 1.865 76 H HN 0.450 nan 8.280 nan 0.000 0.521 77 E N 1.188 121.467 120.200 0.132 0.000 2.493 77 E HA 0.094 4.444 4.350 0.000 0.000 0.255 77 E C -0.628 176.046 176.600 0.123 0.000 0.999 77 E CA 0.218 56.662 56.400 0.074 0.000 0.934 77 E CB 0.374 30.116 29.700 0.070 0.000 0.940 77 E HN 0.518 nan 8.360 nan 0.000 0.473 78 S N 5.739 121.454 115.700 0.024 0.000 2.279 78 S HA 0.274 4.745 4.470 0.000 0.000 0.176 78 S C -0.600 174.020 174.600 0.033 0.000 1.554 78 S CA -0.868 57.364 58.200 0.053 0.000 1.242 78 S CB 0.140 63.313 63.200 -0.045 0.000 1.163 78 S HN 0.490 nan 8.310 nan 0.000 0.449 79 R N 1.379 121.904 120.500 0.042 0.000 2.560 79 R HA 0.589 4.929 4.340 0.000 0.000 0.270 79 R C 0.092 176.409 176.300 0.030 0.000 1.074 79 R CA -0.539 55.577 56.100 0.027 0.000 1.140 79 R CB 1.195 31.508 30.300 0.021 0.000 1.073 79 R HN 0.467 nan 8.270 nan 0.000 0.527 80 T N -0.701 113.866 114.554 0.022 0.000 2.778 80 T HA 0.152 4.502 4.350 0.000 0.000 0.293 80 T C 0.747 175.458 174.700 0.017 0.000 1.144 80 T CA -0.701 61.413 62.100 0.023 0.000 1.010 80 T CB 1.412 70.295 68.868 0.024 0.000 1.325 80 T HN 0.472 nan 8.240 nan 0.000 0.515 81 N N 0.887 119.598 118.700 0.018 0.000 2.043 81 N HA -0.117 4.623 4.740 0.000 0.000 0.193 81 N C 2.099 177.616 175.510 0.011 0.000 1.037 81 N CA 2.110 55.169 53.050 0.014 0.000 0.851 81 N CB -0.650 37.848 38.487 0.017 0.000 1.027 81 N HN 0.616 nan 8.380 nan 0.000 0.422 82 S N 1.265 116.972 115.700 0.011 0.000 2.369 82 S HA -0.203 4.267 4.470 0.000 0.000 0.225 82 S C 1.419 176.023 174.600 0.007 0.000 1.043 82 S CA 1.713 59.919 58.200 0.009 0.000 1.074 82 S CB -0.956 62.249 63.200 0.009 0.000 0.962 82 S HN 0.273 nan 8.310 nan 0.000 0.433 83 D N 1.302 121.707 120.400 0.008 0.000 2.254 83 D HA -0.098 4.542 4.640 0.000 0.000 0.201 83 D C 1.697 178.000 176.300 0.005 0.000 0.998 83 D CA 1.111 55.114 54.000 0.006 0.000 0.885 83 D CB -0.258 40.547 40.800 0.008 0.000 0.915 83 D HN 0.361 nan 8.370 nan 0.000 0.460 84 I N -0.185 120.388 120.570 0.005 0.000 2.385 84 I HA -0.112 4.058 4.170 0.000 0.000 0.244 84 I C 2.379 178.497 176.117 0.002 0.000 1.089 84 I CA 0.471 61.773 61.300 0.003 0.000 1.410 84 I CB -0.896 37.106 38.000 0.003 0.000 1.117 84 I HN -0.047 nan 8.210 nan 0.000 0.429 85 V N 1.470 121.386 119.914 0.003 0.000 2.231 85 V HA -0.315 3.805 4.120 0.000 0.000 0.250 85 V C 2.452 178.547 176.094 0.002 0.000 1.058 85 V CA 1.990 64.291 62.300 0.002 0.000 1.022 85 V CB -1.008 30.817 31.823 0.004 0.000 0.640 85 V HN 0.420 nan 8.190 nan 0.000 0.445 86 E N 0.454 120.655 120.200 0.002 0.000 2.065 86 E HA -0.310 4.040 4.350 0.000 0.000 0.201 86 E C 2.342 178.942 176.600 0.001 0.000 1.016 86 E CA 1.592 57.993 56.400 0.002 0.000 0.818 86 E CB -0.459 29.242 29.700 0.002 0.000 0.749 86 E HN 0.615 nan 8.360 nan 0.000 0.453 87 A N 1.077 123.898 122.820 0.001 0.000 1.986 87 A HA -0.191 4.129 4.320 0.000 0.000 0.220 87 A C 2.190 179.773 177.584 -0.001 0.000 1.171 87 A CA 1.208 53.245 52.037 -0.000 0.000 0.640 87 A CB -0.586 18.414 19.000 -0.000 0.000 0.811 87 A HN 0.130 nan 8.150 nan 0.000 0.451 88 L N -0.685 120.537 121.223 -0.001 0.000 2.007 88 L HA -0.175 4.165 4.340 0.000 0.000 0.205 88 L C 2.263 179.132 176.870 -0.002 0.000 1.073 88 L CA 1.286 56.125 54.840 -0.002 0.000 0.744 88 L CB -0.759 41.298 42.059 -0.002 0.000 0.898 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 N N 0.467 119.167 118.700 -0.001 0.000 2.184 89 N HA -0.231 4.509 4.740 0.000 0.000 0.190 89 N C 1.604 177.113 175.510 -0.001 0.000 1.011 89 N CA 1.194 54.243 53.050 -0.001 0.000 0.867 89 N CB -0.308 38.179 38.487 0.000 0.000 0.993 89 N HN 0.290 nan 8.380 nan 0.000 0.433 90 K N 0.321 120.721 120.400 -0.001 0.000 2.360 90 K HA -0.040 4.280 4.320 0.000 0.000 0.201 90 K C 0.449 177.048 176.600 -0.002 0.000 1.046 90 K CA 0.912 57.198 56.287 -0.001 0.000 0.940 90 K CB 0.154 32.653 32.500 -0.001 0.000 0.748 90 K HN 0.297 nan 8.250 nan 0.000 0.465 91 K N 0.000 120.399 120.400 -0.002 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 91 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543