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 2ewc_1_J DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.675 174.700 -0.041 0.000 1.109 3 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 3 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 4 I N 3.452 123.999 120.570 -0.039 0.000 2.618 4 I HA 0.254 4.425 4.170 0.002 0.000 0.284 4 I C 0.331 176.418 176.117 -0.050 0.000 1.146 4 I CA 0.049 61.328 61.300 -0.036 0.000 1.425 4 I CB 0.437 38.418 38.000 -0.031 0.000 1.383 4 I HN -0.026 nan 8.210 nan 0.000 0.562 5 R N 6.703 127.177 120.500 -0.045 0.000 2.514 5 R HA 0.584 4.925 4.340 0.002 0.000 0.301 5 R C -0.706 175.486 176.300 -0.179 0.000 0.962 5 R CA -0.850 55.160 56.100 -0.150 0.000 0.882 5 R CB 1.779 31.989 30.300 -0.151 0.000 1.143 5 R HN 0.567 nan 8.270 nan 0.000 0.452 6 R N 2.490 122.799 120.500 -0.319 0.000 2.480 6 R HA 0.410 4.751 4.340 0.002 0.000 0.306 6 R C -0.966 175.154 176.300 -0.300 0.000 0.958 6 R CA -0.592 55.405 56.100 -0.173 0.000 0.861 6 R CB 1.564 31.819 30.300 -0.074 0.000 1.171 6 R HN 0.478 nan 8.270 nan 0.000 0.445 7 Y N 0.349 120.692 120.300 0.072 0.000 2.485 7 Y HA 0.140 4.691 4.550 0.001 0.000 0.345 7 Y C 0.216 176.151 175.900 0.058 0.000 0.998 7 Y CA -0.911 57.228 58.100 0.065 0.000 1.059 7 Y CB 1.635 40.142 38.460 0.079 0.000 1.234 7 Y HN 0.664 nan 8.280 nan 0.000 0.461 8 D N 0.771 121.295 120.400 0.205 0.000 2.746 8 D HA -0.148 4.493 4.640 0.002 0.000 0.241 8 D C -1.457 174.910 176.300 0.111 0.000 1.140 8 D CA 0.327 54.406 54.000 0.132 0.000 0.707 8 D CB -0.710 40.161 40.800 0.119 0.000 1.034 8 D HN 0.224 nan 8.370 nan 0.000 0.423 9 V N 2.046 122.006 119.914 0.077 0.000 2.498 9 V HA 0.305 4.426 4.120 0.002 0.000 0.279 9 V C 0.880 176.984 176.094 0.017 0.000 1.048 9 V CA -0.551 61.782 62.300 0.055 0.000 0.967 9 V CB 1.609 33.445 31.823 0.022 0.000 0.988 9 V HN 0.430 nan 8.190 nan 0.000 0.473 10 N N 3.225 121.904 118.700 -0.035 0.000 2.558 10 N HA 0.154 4.895 4.740 0.002 0.000 0.242 10 N C 0.782 176.185 175.510 -0.178 0.000 0.979 10 N CA -0.346 52.618 53.050 -0.143 0.000 0.931 10 N CB 1.642 39.950 38.487 -0.299 0.000 1.122 10 N HN 0.768 nan 8.380 nan 0.000 0.508 11 E N 2.869 123.012 120.200 -0.094 0.000 2.106 11 E HA -0.125 4.226 4.350 0.002 0.000 0.192 11 E C 0.470 177.024 176.600 -0.077 0.000 0.984 11 E CA 1.574 57.932 56.400 -0.071 0.000 0.806 11 E CB 0.151 29.828 29.700 -0.039 0.000 0.750 11 E HN 0.487 nan 8.360 nan 0.000 0.458 12 D N -0.109 120.246 120.400 -0.076 0.000 2.123 12 D HA -0.145 4.496 4.640 0.002 0.000 0.196 12 D C 1.722 177.979 176.300 -0.072 0.000 0.992 12 D CA 1.043 55.009 54.000 -0.056 0.000 0.833 12 D CB -0.034 40.743 40.800 -0.038 0.000 0.954 12 D HN 0.135 nan 8.370 nan 0.000 0.455 13 R N -0.497 119.910 120.500 -0.156 0.000 2.276 13 R HA 0.165 4.506 4.340 0.002 0.000 0.196 13 R C 1.087 177.304 176.300 -0.139 0.000 0.961 13 R CA 0.624 56.621 56.100 -0.170 0.000 1.024 13 R CB -0.137 29.923 30.300 -0.401 0.000 0.940 13 R HN 0.164 nan 8.270 nan 0.000 0.480 14 G N 2.991 111.704 108.800 -0.145 0.000 2.338 14 G HA2 -0.284 3.677 3.960 0.002 0.000 0.296 14 G HA3 -0.284 3.677 3.960 0.002 0.000 0.296 14 G C -0.367 174.541 174.900 0.013 0.000 1.040 14 G CA 1.226 46.293 45.100 -0.055 0.000 1.004 14 G HN 0.680 nan 8.290 nan 0.000 0.509 15 H N -2.614 116.475 119.070 0.031 0.000 2.946 15 H HA 0.851 5.407 4.556 0.002 0.000 0.365 15 H C -0.444 174.890 175.328 0.010 0.000 1.197 15 H CA -0.694 55.369 56.048 0.025 0.000 1.131 15 H CB 0.947 30.729 29.762 0.034 0.000 1.849 15 H HN 0.081 nan 8.280 nan 0.000 0.555 16 T N 1.157 115.867 114.554 0.260 0.000 2.797 16 T HA 0.385 4.735 4.350 0.002 0.000 0.279 16 T C 1.347 176.133 174.700 0.143 0.000 0.991 16 T CA -0.079 62.128 62.100 0.178 0.000 0.979 16 T CB 1.402 70.338 68.868 0.114 0.000 0.943 16 T HN 0.896 nan 8.240 nan 0.000 0.444 17 G N 2.254 111.134 108.800 0.135 0.000 2.408 17 G HA2 0.119 4.080 3.960 0.002 0.000 0.217 17 G HA3 0.119 4.080 3.960 0.002 0.000 0.217 17 G C 0.185 175.133 174.900 0.080 0.000 1.150 17 G CA 0.632 45.758 45.100 0.043 0.000 0.776 17 G HN 0.525 nan 8.290 nan 0.000 0.542 18 L N 0.321 121.650 121.223 0.175 0.000 2.505 18 L HA 0.601 4.942 4.340 0.002 0.000 0.266 18 L C -1.253 175.823 176.870 0.343 0.000 0.954 18 L CA -0.635 54.348 54.840 0.239 0.000 0.852 18 L CB 2.530 44.710 42.059 0.203 0.000 1.282 18 L HN -0.125 nan 8.230 nan 0.000 0.403 19 V N 3.925 124.033 119.914 0.323 0.000 2.417 19 V HA 0.458 4.579 4.120 0.002 0.000 0.291 19 V C -0.171 176.111 176.094 0.312 0.000 1.024 19 V CA -0.584 61.889 62.300 0.288 0.000 0.861 19 V CB 1.585 33.522 31.823 0.190 0.000 0.985 19 V HN 0.796 nan 8.190 nan 0.000 0.436 20 E N 3.708 124.057 120.200 0.249 0.000 2.146 20 E HA 0.664 5.015 4.350 0.002 0.000 0.282 20 E C -0.521 176.044 176.600 -0.059 0.000 0.989 20 E CA -0.591 55.787 56.400 -0.038 0.000 0.799 20 E CB 1.338 31.126 29.700 0.147 0.000 1.088 20 E HN 0.837 nan 8.360 nan 0.000 0.397 21 A N 4.467 127.231 122.820 -0.093 0.000 2.545 21 A HA 0.614 4.935 4.320 0.002 0.000 0.300 21 A C 0.537 178.125 177.584 0.006 0.000 1.252 21 A CA 0.081 52.125 52.037 0.011 0.000 0.753 21 A CB 0.629 19.705 19.000 0.126 0.000 1.144 21 A HN 0.968 nan 8.150 nan 0.000 0.457 22 G N 2.111 110.852 108.800 -0.098 0.000 2.596 22 G HA2 -0.333 3.628 3.960 0.002 0.000 0.304 22 G HA3 -0.333 3.628 3.960 0.002 0.000 0.304 22 G C 0.446 175.215 174.900 -0.218 0.000 1.189 22 G CA 0.799 45.824 45.100 -0.126 0.000 0.986 22 G HN 0.598 nan 8.290 nan 0.000 0.548 23 D N 0.771 121.155 120.400 -0.026 0.000 2.340 23 D HA 0.279 4.920 4.640 0.002 0.000 0.220 23 D C 0.616 176.705 176.300 -0.352 0.000 1.039 23 D CA 0.477 54.388 54.000 -0.149 0.000 0.866 23 D CB 0.057 40.696 40.800 -0.268 0.000 0.913 23 D HN 0.183 nan 8.370 nan 0.000 0.523 24 F N -0.050 119.863 119.950 -0.060 0.000 2.458 24 F HA 0.397 4.925 4.527 0.001 0.000 0.330 24 F C -0.237 175.382 175.800 -0.301 0.000 1.082 24 F CA -0.942 57.048 58.000 -0.016 0.000 0.995 24 F CB 1.144 40.199 39.000 0.090 0.000 1.170 24 F HN -0.255 nan 8.300 nan 0.000 0.478 25 Y N 1.161 121.510 120.300 0.081 0.000 2.373 25 Y HA 0.454 5.005 4.550 0.001 0.000 0.336 25 Y C -1.276 174.562 175.900 -0.103 0.000 0.979 25 Y CA -1.153 56.996 58.100 0.080 0.000 1.080 25 Y CB 1.376 39.856 38.460 0.034 0.000 1.190 25 Y HN 0.414 nan 8.280 nan 0.000 0.446 26 Y N 3.568 124.014 120.300 0.244 0.000 2.328 26 Y HA 0.511 5.062 4.550 0.001 0.000 0.337 26 Y C -0.509 175.478 175.900 0.144 0.000 0.966 26 Y CA -0.850 57.355 58.100 0.176 0.000 1.136 26 Y CB 1.138 39.672 38.460 0.122 0.000 1.170 26 Y HN 0.420 nan 8.280 nan 0.000 0.470 27 L N 4.073 125.420 121.223 0.206 0.000 2.292 27 L HA 0.243 4.584 4.340 0.002 0.000 0.284 27 L C 0.641 177.563 176.870 0.086 0.000 1.065 27 L CA -0.240 54.675 54.840 0.125 0.000 0.806 27 L CB 0.511 42.626 42.059 0.092 0.000 1.175 27 L HN 0.705 nan 8.230 nan 0.000 0.431 28 N N 1.779 120.474 118.700 -0.009 0.000 2.340 28 N HA -0.067 4.674 4.740 0.002 0.000 0.236 28 N C -0.639 174.780 175.510 -0.152 0.000 1.296 28 N CA -0.390 52.570 53.050 -0.150 0.000 0.896 28 N CB 0.517 38.742 38.487 -0.437 0.000 1.127 28 N HN 0.440 nan 8.380 nan 0.000 0.442 29 Y N -0.265 119.969 120.300 -0.111 0.000 2.811 29 Y HA 0.165 4.715 4.550 0.001 0.000 0.334 29 Y C -0.261 175.569 175.900 -0.117 0.000 1.247 29 Y CA -1.090 56.946 58.100 -0.108 0.000 1.526 29 Y CB -0.135 38.261 38.460 -0.106 0.000 1.284 29 Y HN 0.131 nan 8.280 nan 0.000 0.586 30 C N 4.813 124.112 119.300 -0.001 0.000 2.456 30 C HA 0.824 5.285 4.460 0.002 0.000 0.325 30 C C -0.229 174.760 174.990 -0.002 0.000 1.217 30 C CA -0.958 58.038 59.018 -0.036 0.000 1.687 30 C CB 1.039 28.787 27.740 0.013 0.000 2.270 30 C HN 0.856 nan 8.230 nan 0.000 0.499 31 V N 1.624 121.531 119.914 -0.012 0.000 3.012 31 V HA 0.975 5.096 4.120 0.002 0.000 0.307 31 V C 0.035 176.109 176.094 -0.032 0.000 1.166 31 V CA 0.332 62.611 62.300 -0.035 0.000 0.974 31 V CB 2.354 34.158 31.823 -0.031 0.000 1.040 31 V HN 1.214 nan 8.190 nan 0.000 0.428 32 G N 1.807 110.584 108.800 -0.038 0.000 2.559 32 G HA2 0.482 4.443 3.960 0.002 0.000 0.291 32 G HA3 0.482 4.443 3.960 0.002 0.000 0.291 32 G C -0.690 174.187 174.900 -0.039 0.000 1.424 32 G CA -0.442 44.639 45.100 -0.032 0.000 0.786 32 G HN 0.743 nan 8.290 nan 0.000 0.485 33 N N -1.148 117.534 118.700 -0.030 0.000 2.714 33 N HA -0.158 4.583 4.740 0.002 0.000 0.252 33 N C 0.550 176.036 175.510 -0.040 0.000 1.014 33 N CA 1.038 54.070 53.050 -0.028 0.000 0.735 33 N CB -1.228 37.244 38.487 -0.025 0.000 0.924 33 N HN 0.692 nan 8.380 nan 0.000 0.540 34 V N -1.196 118.685 119.914 -0.055 0.000 2.924 34 V HA 0.514 4.635 4.120 0.002 0.000 0.305 34 V C 1.857 177.922 176.094 -0.048 0.000 1.073 34 V CA 0.628 62.881 62.300 -0.079 0.000 1.098 34 V CB 1.158 32.900 31.823 -0.136 0.000 1.000 34 V HN 0.657 nan 8.190 nan 0.000 0.484 35 G N 2.300 111.072 108.800 -0.047 0.000 2.253 35 G HA2 -0.226 3.735 3.960 0.002 0.000 0.251 35 G HA3 -0.226 3.735 3.960 0.002 0.000 0.251 35 G C 0.224 175.128 174.900 0.006 0.000 0.998 35 G CA 0.435 45.533 45.100 -0.003 0.000 0.621 35 G HN 0.685 nan 8.290 nan 0.000 0.524 36 Q N 0.841 120.636 119.800 -0.008 0.000 2.222 36 Q HA 0.490 4.831 4.340 0.002 0.000 0.211 36 Q C 0.422 176.423 176.000 0.001 0.000 1.013 36 Q CA -0.216 55.586 55.803 -0.002 0.000 0.993 36 Q CB 0.519 29.252 28.738 -0.009 0.000 1.151 36 Q HN 0.552 nan 8.270 nan 0.000 0.544 37 D N -0.432 119.970 120.400 0.003 0.000 2.384 37 D HA -0.073 4.568 4.640 0.002 0.000 0.244 37 D C 0.696 176.994 176.300 -0.004 0.000 1.251 37 D CA -0.355 53.650 54.000 0.009 0.000 0.961 37 D CB 0.538 41.345 40.800 0.011 0.000 1.116 37 D HN 0.465 nan 8.370 nan 0.000 0.484 38 I N -0.369 120.206 120.570 0.008 0.000 2.208 38 I HA -0.215 3.956 4.170 0.002 0.000 0.245 38 I C 2.023 178.094 176.117 -0.077 0.000 1.097 38 I CA 1.757 63.054 61.300 -0.006 0.000 1.363 38 I CB -0.512 37.517 38.000 0.049 0.000 1.051 38 I HN 0.668 nan 8.210 nan 0.000 0.413 39 E N -0.200 119.968 120.200 -0.054 0.000 2.077 39 E HA -0.207 4.144 4.350 0.002 0.000 0.193 39 E C 2.175 178.724 176.600 -0.084 0.000 0.989 39 E CA 1.585 57.942 56.400 -0.072 0.000 0.800 39 E CB -0.074 29.610 29.700 -0.027 0.000 0.746 39 E HN 0.589 nan 8.360 nan 0.000 0.452 40 S N 0.721 116.389 115.700 -0.054 0.000 2.382 40 S HA -0.186 4.285 4.470 0.002 0.000 0.228 40 S C 1.887 176.444 174.600 -0.072 0.000 1.027 40 S CA 1.115 59.287 58.200 -0.046 0.000 0.991 40 S CB -0.208 62.977 63.200 -0.025 0.000 0.823 40 S HN 0.342 nan 8.310 nan 0.000 0.469 41 Q N 0.308 120.054 119.800 -0.090 0.000 2.172 41 Q HA 0.059 4.400 4.340 0.002 0.000 0.200 41 Q C 2.139 178.044 176.000 -0.158 0.000 0.964 41 Q CA 0.865 56.617 55.803 -0.086 0.000 0.855 41 Q CB -0.308 28.401 28.738 -0.047 0.000 0.918 41 Q HN 0.540 nan 8.270 nan 0.000 0.444 42 I N 0.944 121.284 120.570 -0.383 0.000 2.202 42 I HA -0.292 3.879 4.170 0.002 0.000 0.242 42 I C 1.697 177.527 176.117 -0.480 0.000 1.091 42 I CA 1.239 62.077 61.300 -0.770 0.000 1.368 42 I CB -0.273 37.189 38.000 -0.897 0.000 1.058 42 I HN 0.244 nan 8.210 nan 0.000 0.410 43 N N 0.423 119.004 118.700 -0.198 0.000 2.120 43 N HA -0.133 4.607 4.740 0.002 0.000 0.188 43 N C 1.955 177.469 175.510 0.006 0.000 1.024 43 N CA 1.161 54.202 53.050 -0.014 0.000 0.852 43 N CB -0.249 38.250 38.487 0.019 0.000 1.003 43 N HN 0.382 nan 8.380 nan 0.000 0.424 44 G N 0.455 109.235 108.800 -0.034 0.000 2.408 44 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 44 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 44 G C 1.544 176.448 174.900 0.007 0.000 1.150 44 G CA 0.820 45.914 45.100 -0.009 0.000 0.776 44 G HN 0.372 nan 8.290 nan 0.000 0.542 45 A N 0.541 123.351 122.820 -0.018 0.000 1.902 45 A HA 0.129 4.450 4.320 0.002 0.000 0.217 45 A C 2.130 179.782 177.584 0.112 0.000 1.181 45 A CA 1.357 53.406 52.037 0.021 0.000 0.623 45 A CB -0.506 18.540 19.000 0.077 0.000 0.818 45 A HN 0.249 nan 8.150 nan 0.000 0.443 46 F N 0.861 120.887 119.950 0.128 0.000 2.186 46 F HA -0.088 4.440 4.527 0.002 0.000 0.299 46 F C 1.966 177.777 175.800 0.018 0.000 1.090 46 F CA 0.919 58.976 58.000 0.095 0.000 1.307 46 F CB -0.831 38.235 39.000 0.111 0.000 1.019 46 F HN 0.227 nan 8.300 nan 0.000 0.489 47 D N 0.095 120.603 120.400 0.181 0.000 2.117 47 D HA -0.142 4.499 4.640 0.002 0.000 0.197 47 D C 1.314 177.646 176.300 0.054 0.000 0.987 47 D CA 0.871 54.919 54.000 0.081 0.000 0.829 47 D CB -0.380 40.448 40.800 0.047 0.000 0.961 47 D HN 0.269 nan 8.370 nan 0.000 0.460 51 R N 1.989 122.472 120.500 -0.028 0.000 2.083 51 R HA -0.043 4.298 4.340 0.002 0.000 0.237 51 R C 2.144 178.420 176.300 -0.040 0.000 1.137 51 R CA 1.821 57.903 56.100 -0.030 0.000 0.951 51 R CB 0.071 30.363 30.300 -0.013 0.000 0.851 51 R HN -0.007 nan 8.270 nan 0.000 0.434 52 R N 0.064 120.544 120.500 -0.033 0.000 2.066 52 R HA -0.041 4.299 4.340 0.002 0.000 0.232 52 R C 2.437 178.683 176.300 -0.090 0.000 1.131 52 R CA 1.401 57.478 56.100 -0.037 0.000 0.955 52 R CB -0.333 29.962 30.300 -0.008 0.000 0.851 52 R HN 0.229 nan 8.270 nan 0.000 0.432 53 L N 0.213 121.375 121.223 -0.101 0.000 2.079 53 L HA -0.198 4.143 4.340 0.002 0.000 0.210 53 L C 2.586 179.335 176.870 -0.202 0.000 1.081 53 L CA 1.272 56.009 54.840 -0.172 0.000 0.752 53 L CB -0.565 41.400 42.059 -0.157 0.000 0.896 53 L HN 0.279 nan 8.230 nan 0.000 0.433 54 A N 0.092 122.823 122.820 -0.148 0.000 1.972 54 A HA -0.146 4.175 4.320 0.002 0.000 0.219 54 A C 2.240 179.735 177.584 -0.147 0.000 1.169 54 A CA 1.176 53.131 52.037 -0.137 0.000 0.635 54 A CB -0.654 18.288 19.000 -0.095 0.000 0.810 54 A HN 0.387 nan 8.150 nan 0.000 0.446 55 L N -0.337 120.792 121.223 -0.156 0.000 2.137 55 L HA -0.191 4.150 4.340 0.002 0.000 0.213 55 L C 1.834 178.528 176.870 -0.293 0.000 1.085 55 L CA 1.609 56.336 54.840 -0.188 0.000 0.760 55 L CB -0.484 41.463 42.059 -0.188 0.000 0.893 55 L HN 0.469 nan 8.230 nan 0.000 0.434 56 V N -4.072 115.632 119.914 -0.351 0.000 3.121 56 V HA 0.537 4.658 4.120 0.002 0.000 0.344 56 V C 1.127 177.057 176.094 -0.274 0.000 1.390 56 V CA 0.065 62.158 62.300 -0.346 0.000 1.177 56 V CB -0.240 31.322 31.823 -0.434 0.000 1.163 56 V HN 0.426 nan 8.190 nan 0.000 0.484 57 G N 0.965 109.634 108.800 -0.219 0.000 2.179 57 G HA2 -0.243 3.718 3.960 0.002 0.000 0.257 57 G HA3 -0.243 3.718 3.960 0.002 0.000 0.257 57 G C -0.117 174.654 174.900 -0.215 0.000 1.010 57 G CA 0.912 45.902 45.100 -0.183 0.000 0.736 57 G HN 0.606 nan 8.290 nan 0.000 0.513 58 L N -0.388 120.678 121.223 -0.263 0.000 2.376 58 L HA 0.893 5.234 4.340 0.002 0.000 0.267 58 L C 1.046 177.796 176.870 -0.200 0.000 1.035 58 L CA -0.316 54.367 54.840 -0.262 0.000 0.800 58 L CB 1.862 43.699 42.059 -0.370 0.000 1.290 58 L HN 0.417 nan 8.230 nan 0.000 0.462 59 T N -3.419 111.026 114.554 -0.182 0.000 2.804 59 T HA 0.397 4.748 4.350 0.002 0.000 0.290 59 T C 0.751 175.346 174.700 -0.175 0.000 1.099 59 T CA -0.841 61.157 62.100 -0.170 0.000 1.011 59 T CB 0.820 69.594 68.868 -0.157 0.000 1.291 59 T HN 0.396 nan 8.240 nan 0.000 0.523 60 L N 0.274 121.357 121.223 -0.233 0.000 2.349 60 L HA -0.012 4.329 4.340 0.002 0.000 0.220 60 L C 2.268 179.057 176.870 -0.135 0.000 1.130 60 L CA 1.633 56.303 54.840 -0.285 0.000 0.791 60 L CB -0.673 40.951 42.059 -0.726 0.000 0.918 60 L HN 0.844 nan 8.230 nan 0.000 0.444 61 D N 0.267 120.594 120.400 -0.122 0.000 2.263 61 D HA -0.164 4.477 4.640 0.002 0.000 0.208 61 D C 2.001 178.285 176.300 -0.028 0.000 0.971 61 D CA 1.029 54.992 54.000 -0.062 0.000 0.867 61 D CB 0.257 41.009 40.800 -0.080 0.000 0.929 61 D HN 0.289 nan 8.370 nan 0.000 0.492 62 A N -0.282 122.509 122.820 -0.049 0.000 2.218 62 A HA 0.210 4.531 4.320 0.002 0.000 0.209 62 A C 0.716 178.320 177.584 0.033 0.000 1.168 62 A CA -0.140 51.880 52.037 -0.029 0.000 0.804 62 A CB 0.221 19.150 19.000 -0.119 0.000 0.834 62 A HN 0.107 nan 8.150 nan 0.000 0.482 63 V N 1.429 121.377 119.914 0.057 0.000 2.508 63 V HA 0.130 4.251 4.120 0.002 0.000 0.281 63 V C 1.527 177.693 176.094 0.121 0.000 1.041 63 V CA 0.591 62.958 62.300 0.112 0.000 1.016 63 V CB 1.136 33.071 31.823 0.186 0.000 0.984 63 V HN 0.427 nan 8.190 nan 0.000 0.478 64 V N 1.166 121.149 119.914 0.115 0.000 3.379 64 V HA 0.348 4.469 4.120 0.002 0.000 0.249 64 V C 0.411 176.557 176.094 0.087 0.000 1.184 64 V CA 0.588 62.948 62.300 0.099 0.000 1.106 64 V CB 0.562 32.454 31.823 0.115 0.000 0.826 64 V HN 0.764 nan 8.190 nan 0.000 0.465 68 C N 2.338 121.649 119.300 0.017 0.000 2.298 68 C HA 0.672 5.132 4.460 0.002 0.000 0.323 68 C C -0.367 174.512 174.990 -0.185 0.000 1.284 68 C CA -0.711 58.230 59.018 -0.130 0.000 1.577 68 C CB -0.160 27.671 27.740 0.151 0.000 2.249 68 C HN 0.381 nan 8.230 nan 0.000 0.497 69 L N 3.873 124.814 121.223 -0.470 0.000 2.305 69 L HA 0.615 4.956 4.340 0.002 0.000 0.284 69 L C -0.445 176.309 176.870 -0.193 0.000 1.013 69 L CA -0.105 54.621 54.840 -0.190 0.000 0.819 69 L CB 0.269 42.306 42.059 -0.036 0.000 1.227 69 L HN 0.535 nan 8.230 nan 0.000 0.417 70 F N 2.040 122.065 119.950 0.125 0.000 2.508 70 F HA 0.476 5.004 4.527 0.001 0.000 0.325 70 F C 1.379 177.247 175.800 0.114 0.000 1.090 70 F CA -0.704 57.446 58.000 0.249 0.000 0.945 70 F CB 1.838 40.954 39.000 0.194 0.000 1.156 70 F HN 0.454 nan 8.300 nan 0.000 0.463 71 R N 0.472 121.231 120.500 0.431 0.000 2.115 71 R HA -0.074 4.267 4.340 0.002 0.000 0.226 71 R C -0.432 175.992 176.300 0.206 0.000 1.100 71 R CA 1.247 57.480 56.100 0.221 0.000 0.980 71 R CB 0.074 30.567 30.300 0.321 0.000 0.875 71 R HN 0.623 nan 8.270 nan 0.000 0.445 72 D N 0.069 120.647 120.400 0.297 0.000 2.421 72 D HA 0.012 4.653 4.640 0.002 0.000 0.254 72 D C 0.259 176.642 176.300 0.138 0.000 1.238 72 D CA -0.267 53.870 54.000 0.227 0.000 0.919 72 D CB 1.992 42.921 40.800 0.214 0.000 1.152 72 D HN -0.094 nan 8.370 nan 0.000 0.552 73 V N 4.393 124.303 119.914 -0.007 0.000 2.970 73 V HA -0.072 4.049 4.120 0.002 0.000 0.260 73 V C 1.056 176.824 176.094 -0.543 0.000 1.100 73 V CA 0.966 63.026 62.300 -0.400 0.000 1.122 73 V CB -0.435 31.204 31.823 -0.306 0.000 0.721 73 V HN 0.580 nan 8.190 nan 0.000 0.483 74 W N -0.054 121.108 121.300 -0.229 0.000 2.721 74 W HA -0.019 4.642 4.660 0.001 0.000 0.245 74 W C 1.899 178.295 176.519 -0.205 0.000 1.276 74 W CA 0.442 57.678 57.345 -0.183 0.000 1.342 74 W CB -0.486 28.918 29.460 -0.094 0.000 1.135 74 W HN 0.270 nan 8.180 nan 0.000 0.654 75 N N 0.452 119.084 118.700 -0.112 0.000 2.521 75 N HA -0.020 4.721 4.740 0.002 0.000 0.188 75 N C 1.451 176.821 175.510 -0.234 0.000 1.146 75 N CA 0.615 53.613 53.050 -0.086 0.000 0.893 75 N CB -0.346 38.221 38.487 0.134 0.000 0.975 75 N HN 0.264 nan 8.380 nan 0.000 0.451 76 I N 1.725 121.986 120.570 -0.515 0.000 2.145 76 I HA -0.265 3.906 4.170 0.002 0.000 0.244 76 I C -0.645 175.437 176.117 -0.058 0.000 1.075 76 I CA 1.554 62.676 61.300 -0.297 0.000 1.332 76 I CB -1.231 36.581 38.000 -0.313 0.000 1.033 76 I HN 0.072 nan 8.210 nan 0.000 0.410 77 P HA -0.102 nan 4.420 nan 0.000 0.217 77 P C 0.730 178.041 177.300 0.018 0.000 1.148 77 P CA 0.999 64.097 63.100 -0.003 0.000 0.828 77 P CB -0.085 31.623 31.700 0.014 0.000 0.783 84 K N 1.635 122.112 120.400 0.128 0.000 2.097 84 K HA -0.106 4.215 4.320 0.002 0.000 0.205 84 K C 1.485 178.206 176.600 0.202 0.000 1.050 84 K CA 1.526 57.925 56.287 0.187 0.000 0.938 84 K CB -0.010 32.536 32.500 0.077 0.000 0.718 84 K HN 0.325 nan 8.250 nan 0.000 0.442 85 E N 0.320 120.614 120.200 0.157 0.000 2.153 85 E HA -0.137 4.214 4.350 0.002 0.000 0.194 85 E C 1.826 178.492 176.600 0.111 0.000 0.988 85 E CA 0.979 57.451 56.400 0.120 0.000 0.811 85 E CB 0.199 29.959 29.700 0.100 0.000 0.746 85 E HN 0.219 nan 8.360 nan 0.000 0.466 86 R N -1.373 119.220 120.500 0.154 0.000 2.316 86 R HA 0.122 4.463 4.340 0.002 0.000 0.201 86 R C 1.085 177.333 176.300 -0.086 0.000 0.888 86 R CA 0.014 56.127 56.100 0.023 0.000 1.041 86 R CB 0.377 30.661 30.300 -0.027 0.000 1.115 86 R HN 0.072 nan 8.270 nan 0.000 0.559 87 F N 1.245 121.186 119.950 -0.016 0.000 2.765 87 F HA 0.179 4.707 4.527 0.001 0.000 0.302 87 F C 0.649 176.391 175.800 -0.098 0.000 1.111 87 F CA -0.008 57.968 58.000 -0.041 0.000 1.359 87 F CB -0.210 38.828 39.000 0.063 0.000 1.097 87 F HN 0.070 nan 8.300 nan 0.000 0.577 88 N N 0.577 119.317 118.700 0.068 0.000 2.725 88 N HA -0.233 4.508 4.740 0.002 0.000 0.251 88 N C 1.085 176.522 175.510 -0.123 0.000 1.031 88 N CA 0.294 53.330 53.050 -0.023 0.000 0.720 88 N CB -0.977 37.476 38.487 -0.056 0.000 0.930 88 N HN 0.635 nan 8.380 nan 0.000 0.543 89 G N -0.260 108.397 108.800 -0.238 0.000 2.184 89 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 89 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 89 G C -0.146 174.254 174.900 -0.833 0.000 0.975 89 G CA 0.643 45.432 45.100 -0.520 0.000 0.642 89 G HN 0.462 nan 8.290 nan 0.000 0.536 90 R N -0.074 119.995 120.500 -0.718 0.000 2.358 90 R HA 0.508 4.849 4.340 0.002 0.000 0.309 90 R C -1.024 175.087 176.300 -0.315 0.000 1.026 90 R CA -0.659 55.179 56.100 -0.436 0.000 0.909 90 R CB 0.521 30.721 30.300 -0.167 0.000 1.153 90 R HN 0.262 nan 8.270 nan 0.000 0.515 91 Y N 1.971 122.278 120.300 0.012 0.000 2.387 91 Y HA 0.488 5.039 4.550 0.002 0.000 0.330 91 Y C -1.444 174.415 175.900 -0.067 0.000 1.133 91 Y CA -2.762 55.289 58.100 -0.082 0.000 1.152 91 Y CB 0.330 38.719 38.460 -0.118 0.000 1.215 91 Y HN 0.388 nan 8.280 nan 0.000 0.466 92 P HA 0.424 nan 4.420 nan 0.000 0.276 92 P C -0.976 176.341 177.300 0.030 0.000 1.261 92 P CA -0.725 62.399 63.100 0.039 0.000 0.800 92 P CB 0.635 32.348 31.700 0.022 0.000 1.066 93 A N 1.403 124.245 122.820 0.037 0.000 2.371 93 A HA 0.584 4.905 4.320 0.002 0.000 0.257 93 A C 0.452 178.053 177.584 0.028 0.000 1.089 93 A CA -0.021 52.033 52.037 0.029 0.000 0.794 93 A CB -0.095 18.925 19.000 0.032 0.000 1.029 93 A HN 0.750 nan 8.150 nan 0.000 0.488 94 R N 0.313 120.827 120.500 0.023 0.000 2.747 94 R HA 0.743 5.084 4.340 0.002 0.000 0.272 94 R C -1.330 174.994 176.300 0.039 0.000 1.032 94 R CA -0.948 55.175 56.100 0.039 0.000 0.896 94 R CB 1.251 31.577 30.300 0.043 0.000 1.253 94 R HN 0.773 nan 8.270 nan 0.000 0.461 95 K N 0.257 120.691 120.400 0.057 0.000 2.533 95 K HA 0.603 4.924 4.320 0.002 0.000 0.272 95 K C -1.498 175.159 176.600 0.095 0.000 0.985 95 K CA -0.988 55.332 56.287 0.054 0.000 0.876 95 K CB 2.433 34.954 32.500 0.034 0.000 1.452 95 K HN 0.483 nan 8.250 nan 0.000 0.439 96 S N 0.947 116.707 115.700 0.101 0.000 2.521 96 S HA 0.645 5.116 4.470 0.002 0.000 0.295 96 S C -0.915 173.761 174.600 0.126 0.000 1.098 96 S CA -0.887 57.433 58.200 0.199 0.000 0.999 96 S CB 0.815 64.176 63.200 0.269 0.000 1.034 96 S HN 0.654 nan 8.310 nan 0.000 0.483 97 I N 0.731 121.397 120.570 0.160 0.000 2.647 97 I HA 0.588 4.759 4.170 0.002 0.000 0.295 97 I C -0.777 175.407 176.117 0.110 0.000 1.078 97 I CA -0.733 60.612 61.300 0.075 0.000 1.048 97 I CB 1.889 39.899 38.000 0.018 0.000 1.239 97 I HN 0.556 nan 8.210 nan 0.000 0.421 98 Q N 3.867 123.690 119.800 0.038 0.000 2.279 98 Q HA 0.501 4.842 4.340 0.002 0.000 0.256 98 Q C -0.871 175.080 176.000 -0.081 0.000 0.937 98 Q CA -0.159 55.656 55.803 0.020 0.000 0.933 98 Q CB 1.194 29.934 28.738 0.004 0.000 1.189 98 Q HN 0.869 nan 8.270 nan 0.000 0.417 99 T N 2.438 116.866 114.554 -0.210 0.000 2.894 99 T HA 0.251 4.601 4.350 0.002 0.000 0.309 99 T C -1.260 173.121 174.700 -0.533 0.000 1.208 99 T CA -0.814 61.085 62.100 -0.335 0.000 1.016 99 T CB 1.279 69.930 68.868 -0.362 0.000 1.192 99 T HN 0.579 nan 8.240 nan 0.000 0.491 100 E N 1.851 121.831 120.200 -0.367 0.000 2.390 100 E HA 0.366 4.717 4.350 0.002 0.000 0.261 100 E C -0.763 175.554 176.600 -0.471 0.000 1.076 100 E CA 0.198 56.401 56.400 -0.329 0.000 0.905 100 E CB 0.387 30.011 29.700 -0.127 0.000 0.984 100 E HN 0.453 nan 8.360 nan 0.000 0.427 101 F N -0.765 119.184 119.950 -0.002 0.000 2.556 101 F HA 0.396 4.923 4.527 0.000 0.000 0.327 101 F C 0.835 176.624 175.800 -0.018 0.000 1.059 101 F CA -1.121 56.872 58.000 -0.011 0.000 0.953 101 F CB 1.196 40.211 39.000 0.026 0.000 1.227 101 F HN 0.434 nan 8.300 nan 0.000 0.478 102 A N 1.524 124.423 122.820 0.133 0.000 2.810 102 A HA 0.215 4.536 4.320 0.002 0.000 0.247 102 A C -0.403 176.987 177.584 -0.323 0.000 1.576 102 A CA 0.359 52.351 52.037 -0.075 0.000 1.294 102 A CB -1.468 17.451 19.000 -0.135 0.000 0.976 102 A HN 0.667 nan 8.150 nan 0.000 0.631 103 H N 0.009 119.130 119.070 0.084 0.000 2.996 103 H HA 0.196 4.753 4.556 0.002 0.000 0.368 103 H C -0.469 174.885 175.328 0.044 0.000 1.185 103 H CA -0.635 55.425 56.048 0.019 0.000 1.160 103 H CB 1.088 30.796 29.762 -0.089 0.000 1.820 103 H HN 0.709 nan 8.280 nan 0.000 0.547 104 H N 0.590 119.768 119.070 0.180 0.000 2.897 104 H HA 0.196 4.753 4.556 0.002 0.000 0.347 104 H C 0.063 175.473 175.328 0.137 0.000 1.068 104 H CA 0.296 56.420 56.048 0.126 0.000 1.426 104 H CB 0.920 30.735 29.762 0.088 0.000 1.410 104 H HN 0.681 nan 8.280 nan 0.000 0.597 105 G N 1.269 110.210 108.800 0.235 0.000 2.714 105 G HA2 0.477 4.438 3.960 0.002 0.000 0.197 105 G HA3 0.477 4.438 3.960 0.002 0.000 0.197 105 G C 0.338 175.390 174.900 0.253 0.000 1.449 105 G CA -0.162 45.051 45.100 0.190 0.000 1.065 105 G HN 1.147 nan 8.290 nan 0.000 0.575 106 G N -0.675 108.229 108.800 0.172 0.000 2.598 106 G HA2 -0.109 3.852 3.960 0.002 0.000 0.244 106 G HA3 -0.109 3.852 3.960 0.002 0.000 0.244 106 G C -2.535 172.454 174.900 0.149 0.000 1.302 106 G CA -0.132 45.055 45.100 0.146 0.000 0.903 106 G HN 0.757 nan 8.290 nan 0.000 0.575 107 P HA 0.420 nan 4.420 nan 0.000 0.263 107 P C 0.120 177.514 177.300 0.157 0.000 1.195 107 P CA 0.802 63.963 63.100 0.101 0.000 0.762 107 P CB 0.352 32.090 31.700 0.063 0.000 0.799 108 Q N -0.160 119.711 119.800 0.119 0.000 2.480 108 Q HA -0.185 4.156 4.340 0.002 0.000 0.265 108 Q C 0.748 176.827 176.000 0.132 0.000 1.072 108 Q CA 1.328 57.203 55.803 0.121 0.000 1.018 108 Q CB -2.228 26.591 28.738 0.135 0.000 1.433 108 Q HN 0.700 nan 8.270 nan 0.000 0.513 109 G N -0.600 108.253 108.800 0.087 0.000 2.502 109 G HA2 0.551 4.512 3.960 0.002 0.000 0.305 109 G HA3 0.551 4.512 3.960 0.002 0.000 0.305 109 G C -0.745 174.078 174.900 -0.128 0.000 1.190 109 G CA -0.789 44.245 45.100 -0.110 0.000 0.933 109 G HN 0.184 nan 8.290 nan 0.000 0.503 110 L N -0.059 121.039 121.223 -0.208 0.000 2.367 110 L HA 0.431 4.772 4.340 0.002 0.000 0.275 110 L C 0.445 177.268 176.870 -0.078 0.000 1.129 110 L CA 0.203 54.904 54.840 -0.232 0.000 0.839 110 L CB 0.739 42.537 42.059 -0.435 0.000 1.133 110 L HN 0.466 nan 8.230 nan 0.000 0.453 111 L N 5.227 126.419 121.223 -0.051 0.000 2.878 111 L HA 0.398 4.739 4.340 0.002 0.000 0.253 111 L C -0.556 176.484 176.870 0.284 0.000 1.135 111 L CA -0.177 54.770 54.840 0.178 0.000 0.943 111 L CB 0.308 42.462 42.059 0.157 0.000 1.307 111 L HN 0.550 nan 8.230 nan 0.000 0.545 112 F N 0.583 120.406 119.950 -0.211 0.000 2.672 112 F HA 0.492 5.020 4.527 0.001 0.000 0.311 112 F C -1.572 174.009 175.800 -0.364 0.000 1.113 112 F CA -0.398 57.453 58.000 -0.248 0.000 0.996 112 F CB 1.478 40.302 39.000 -0.293 0.000 1.286 112 F HN -0.190 nan 8.300 nan 0.000 0.441 113 Q N 3.620 122.832 119.800 -0.979 0.000 2.456 113 Q HA 0.788 5.129 4.340 0.002 0.000 0.284 113 Q C -1.931 173.461 176.000 -1.013 0.000 1.061 113 Q CA -1.307 54.057 55.803 -0.732 0.000 0.799 113 Q CB 3.424 31.951 28.738 -0.352 0.000 1.445 113 Q HN 0.579 nan 8.270 nan 0.000 0.411 114 V N 1.347 120.961 119.914 -0.500 0.000 2.925 114 V HA 0.546 4.667 4.120 0.002 0.000 0.311 114 V C -1.754 174.324 176.094 -0.027 0.000 1.104 114 V CA -0.341 61.793 62.300 -0.277 0.000 0.954 114 V CB 2.175 33.951 31.823 -0.077 0.000 1.022 114 V HN 0.990 nan 8.190 nan 0.000 0.427 115 D N 3.452 123.872 120.400 0.033 0.000 2.801 115 D HA 0.925 5.566 4.640 0.002 0.000 0.277 115 D C -0.075 176.293 176.300 0.114 0.000 1.125 115 D CA -0.048 54.003 54.000 0.085 0.000 1.102 115 D CB 1.675 42.533 40.800 0.097 0.000 1.400 115 D HN 1.237 nan 8.370 nan 0.000 0.601 116 G N -1.931 106.941 108.800 0.120 0.000 2.315 116 G HA2 0.480 4.441 3.960 0.002 0.000 0.294 116 G HA3 0.480 4.441 3.960 0.002 0.000 0.294 116 G C -2.025 172.928 174.900 0.088 0.000 1.300 116 G CA -0.322 44.848 45.100 0.117 0.000 0.843 116 G HN 0.682 nan 8.290 nan 0.000 0.527 117 V N -0.097 119.848 119.914 0.052 0.000 2.709 117 V HA 0.880 5.001 4.120 0.002 0.000 0.308 117 V C 0.405 176.532 176.094 0.056 0.000 1.062 117 V CA -0.028 62.240 62.300 -0.053 0.000 0.901 117 V CB 1.245 33.002 31.823 -0.111 0.000 1.003 117 V HN 1.847 nan 8.190 nan 0.000 0.425 118 A N 3.395 126.266 122.820 0.084 0.000 2.430 118 A HA 0.952 5.273 4.320 0.002 0.000 0.300 118 A C -1.852 175.865 177.584 0.222 0.000 1.124 118 A CA -0.650 51.463 52.037 0.128 0.000 0.766 118 A CB 1.908 20.930 19.000 0.036 0.000 1.328 118 A HN 1.058 nan 8.150 nan 0.000 0.424 119 Y N 0.266 120.545 120.300 -0.035 0.000 2.470 119 Y HA 0.632 5.183 4.550 0.001 0.000 0.341 119 Y C -0.524 175.302 175.900 -0.123 0.000 1.021 119 Y CA -0.293 57.687 58.100 -0.201 0.000 1.025 119 Y CB 2.134 40.367 38.460 -0.379 0.000 1.266 119 Y HN 0.841 nan 8.280 nan 0.000 0.448 120 S N 5.874 121.156 115.700 -0.696 0.000 2.689 120 S HA 0.323 4.794 4.470 0.002 0.000 0.274 120 S C -1.655 172.482 174.600 -0.770 0.000 1.176 120 S CA -0.916 56.915 58.200 -0.614 0.000 1.014 120 S CB 0.646 63.640 63.200 -0.345 0.000 1.071 120 S HN 0.746 nan 8.310 nan 0.000 0.478 121 K N 3.548 123.503 120.400 -0.742 0.000 2.383 121 K HA 0.270 4.590 4.320 0.002 0.000 0.286 121 K C -0.283 176.193 176.600 -0.206 0.000 1.051 121 K CA 0.108 56.167 56.287 -0.380 0.000 0.974 121 K CB 0.182 32.607 32.500 -0.125 0.000 0.968 121 K HN 0.691 nan 8.250 nan 0.000 0.475 122 H N 0.000 118.987 119.070 -0.138 0.000 2.539 122 H HA 0.000 4.557 4.556 0.001 0.000 0.296 122 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 122 H CB 0.000 29.741 29.762 -0.036 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496