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 3h1h_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.915 174.900 0.025 0.000 0.946 10 G CA 0.000 45.111 45.100 0.019 0.000 0.502 11 R N 0.090 120.604 120.500 0.023 0.000 2.391 11 R HA 0.105 4.445 4.340 -0.000 0.000 0.225 11 R C 1.947 178.260 176.300 0.022 0.000 1.079 11 R CA -0.103 56.013 56.100 0.028 0.000 1.147 11 R CB -0.056 30.260 30.300 0.026 0.000 1.103 11 R HN 0.399 nan 8.270 nan 0.000 0.499 12 L N 0.765 121.998 121.223 0.018 0.000 2.013 12 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 12 L C 1.892 178.771 176.870 0.016 0.000 1.081 12 L CA 1.671 56.516 54.840 0.009 0.000 0.751 12 L CB -0.389 41.672 42.059 0.003 0.000 0.901 12 L HN 0.152 nan 8.230 nan 0.000 0.440 13 M N -1.745 117.871 119.600 0.025 0.000 2.686 13 M HA -0.051 4.429 4.480 -0.000 0.000 0.246 13 M C 1.044 177.380 176.300 0.061 0.000 1.096 13 M CA 1.235 56.560 55.300 0.042 0.000 1.076 13 M CB -1.282 31.344 32.600 0.043 0.000 1.504 13 M HN 0.320 nan 8.290 nan 0.000 0.524 14 D N 1.536 121.967 120.400 0.053 0.000 2.363 14 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 14 D C 1.792 178.108 176.300 0.027 0.000 0.994 14 D CA 0.463 54.504 54.000 0.068 0.000 0.890 14 D CB 0.279 41.120 40.800 0.068 0.000 0.906 14 D HN 0.518 nan 8.370 nan 0.000 0.530 15 R N -0.445 120.064 120.500 0.016 0.000 2.102 15 R HA 0.181 4.521 4.340 -0.000 0.000 0.208 15 R C 2.502 178.825 176.300 0.038 0.000 1.131 15 R CA -0.118 55.979 56.100 -0.006 0.000 1.054 15 R CB -0.028 30.272 30.300 0.000 0.000 0.954 15 R HN 0.110 nan 8.270 nan 0.000 0.465 16 I N 1.371 121.988 120.570 0.078 0.000 2.121 16 I HA -0.422 3.748 4.170 -0.000 0.000 0.243 16 I C 2.440 178.728 176.117 0.285 0.000 1.047 16 I CA 1.758 63.168 61.300 0.184 0.000 1.308 16 I CB -0.314 37.761 38.000 0.125 0.000 1.015 16 I HN 0.201 nan 8.210 nan 0.000 0.410 17 R N 0.416 121.019 120.500 0.171 0.000 2.096 17 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 17 R C 2.353 178.662 176.300 0.015 0.000 1.139 17 R CA 1.787 58.004 56.100 0.195 0.000 0.952 17 R CB -0.467 29.964 30.300 0.219 0.000 0.854 17 R HN 0.378 nan 8.270 nan 0.000 0.436 18 K N 0.023 120.191 120.400 -0.387 0.000 2.097 18 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 18 K C 1.920 178.449 176.600 -0.119 0.000 1.049 18 K CA 1.501 57.346 56.287 -0.736 0.000 0.933 18 K CB -0.164 31.925 32.500 -0.685 0.000 0.717 18 K HN 0.233 nan 8.250 nan 0.000 0.442 19 W N 0.551 121.793 121.300 -0.097 0.000 2.380 19 W HA -0.250 4.410 4.660 -0.000 0.000 0.317 19 W C 1.954 178.499 176.519 0.043 0.000 1.196 19 W CA 1.669 59.008 57.345 -0.008 0.000 1.307 19 W CB -0.861 28.609 29.460 0.018 0.000 1.157 19 W HN 0.131 nan 8.180 nan 0.000 0.483 20 Y N 0.078 120.319 120.300 -0.098 0.000 2.128 20 Y HA -0.354 4.196 4.550 -0.000 0.000 0.284 20 Y C 2.566 178.297 175.900 -0.283 0.000 1.154 20 Y CA 2.503 60.382 58.100 -0.369 0.000 1.149 20 Y CB -1.612 36.855 38.460 0.013 0.000 0.976 20 Y HN 0.226 nan 8.280 nan 0.000 0.505 21 Y N 1.001 121.177 120.300 -0.206 0.000 2.151 21 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 21 Y C 2.241 177.854 175.900 -0.478 0.000 1.166 21 Y CA 2.328 60.282 58.100 -0.243 0.000 1.163 21 Y CB -0.527 38.019 38.460 0.143 0.000 0.974 21 Y HN 0.189 nan 8.280 nan 0.000 0.511 22 N N -0.012 118.583 118.700 -0.175 0.000 2.354 22 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 22 N C 1.883 177.096 175.510 -0.495 0.000 1.021 22 N CA 0.955 53.860 53.050 -0.242 0.000 0.887 22 N CB -0.277 38.167 38.487 -0.071 0.000 0.974 22 N HN 0.513 nan 8.380 nan 0.000 0.437 23 A N 1.357 123.730 122.820 -0.744 0.000 1.873 23 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 23 A C 2.408 179.565 177.584 -0.712 0.000 1.186 23 A CA 1.721 53.261 52.037 -0.829 0.000 0.616 23 A CB -0.769 17.454 19.000 -1.294 0.000 0.823 23 A HN 0.276 nan 8.150 nan 0.000 0.442 24 A N -1.498 120.773 122.820 -0.916 0.000 1.859 24 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 24 A C 2.322 179.571 177.584 -0.558 0.000 1.198 24 A CA 2.407 54.004 52.037 -0.734 0.000 0.629 24 A CB -1.341 17.180 19.000 -0.800 0.000 0.830 24 A HN 2.096 nan 8.150 nan 0.000 0.446 25 G N -2.157 106.194 108.800 -0.749 0.000 2.132 25 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.234 25 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.234 25 G C 0.487 175.124 174.900 -0.439 0.000 0.989 25 G CA 0.775 45.524 45.100 -0.585 0.000 0.676 25 G HN 1.274 nan 8.290 nan 0.000 0.522 26 F N 1.398 121.170 119.950 -0.298 0.000 2.661 26 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 26 F C 1.828 177.547 175.800 -0.135 0.000 1.137 26 F CA 0.500 58.418 58.000 -0.137 0.000 1.454 26 F CB -0.666 38.237 39.000 -0.163 0.000 1.103 26 F HN 0.241 nan 8.300 nan 0.000 0.577 27 N N 1.854 120.400 118.700 -0.256 0.000 2.457 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.180 27 N C 1.141 176.490 175.510 -0.268 0.000 1.050 27 N CA 0.793 53.797 53.050 -0.077 0.000 0.906 27 N CB -0.543 37.908 38.487 -0.060 0.000 0.968 27 N HN 0.419 nan 8.380 nan 0.000 0.445 28 K N -0.288 119.723 120.400 -0.648 0.000 2.283 28 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 28 K C 0.815 176.997 176.600 -0.696 0.000 1.048 28 K CA 0.862 56.410 56.287 -1.231 0.000 0.948 28 K CB -0.161 31.477 32.500 -1.436 0.000 0.742 28 K HN 0.291 nan 8.250 nan 0.000 0.458 29 Y N -0.261 119.877 120.300 -0.271 0.000 2.482 29 Y HA 0.077 4.627 4.550 -0.000 0.000 0.270 29 Y C 1.500 177.358 175.900 -0.069 0.000 1.152 29 Y CA 0.367 58.382 58.100 -0.141 0.000 1.292 29 Y CB 0.912 39.306 38.460 -0.111 0.000 1.070 29 Y HN 0.236 nan 8.280 nan 0.000 0.528 30 G N 0.512 109.369 108.800 0.096 0.000 2.141 30 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 30 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 30 G C -0.022 174.961 174.900 0.137 0.000 0.982 30 G CA -0.085 45.090 45.100 0.124 0.000 0.662 30 G HN 0.202 nan 8.290 nan 0.000 0.527 31 L N 0.626 121.947 121.223 0.163 0.000 2.421 31 L HA 0.667 5.007 4.340 -0.000 0.000 0.263 31 L C 1.195 178.181 176.870 0.193 0.000 1.122 31 L CA -0.691 54.222 54.840 0.121 0.000 0.804 31 L CB 0.827 42.910 42.059 0.041 0.000 1.150 31 L HN 0.077 nan 8.230 nan 0.000 0.457 32 M N 0.826 120.494 119.600 0.113 0.000 2.598 32 M HA 0.320 4.800 4.480 -0.000 0.000 0.317 32 M C 1.005 177.217 176.300 -0.145 0.000 1.201 32 M CA -0.546 54.849 55.300 0.158 0.000 0.971 32 M CB 1.822 34.563 32.600 0.236 0.000 1.657 32 M HN 0.594 nan 8.290 nan 0.000 0.470 33 R N 0.883 121.335 120.500 -0.079 0.000 2.143 33 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 33 R C 0.966 177.054 176.300 -0.354 0.000 1.126 33 R CA 2.662 58.550 56.100 -0.354 0.000 0.927 33 R CB -0.184 30.158 30.300 0.070 0.000 0.860 33 R HN 0.678 nan 8.270 nan 0.000 0.433 34 D N 0.297 120.543 120.400 -0.256 0.000 2.271 34 D HA -0.137 4.503 4.640 -0.000 0.000 0.207 34 D C 1.296 177.492 176.300 -0.172 0.000 0.983 34 D CA 1.109 54.912 54.000 -0.327 0.000 0.878 34 D CB -0.363 39.978 40.800 -0.765 0.000 0.920 34 D HN 0.313 nan 8.370 nan 0.000 0.479 35 D N -0.912 119.446 120.400 -0.070 0.000 2.264 35 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 35 D C 1.974 178.201 176.300 -0.123 0.000 0.966 35 D CA 1.110 55.108 54.000 -0.003 0.000 0.864 35 D CB -0.226 40.574 40.800 -0.000 0.000 0.933 35 D HN 0.355 nan 8.370 nan 0.000 0.499 36 T N -2.020 112.387 114.554 -0.246 0.000 3.081 36 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 36 T C 1.136 175.762 174.700 -0.123 0.000 1.100 36 T CA -0.299 61.661 62.100 -0.232 0.000 1.038 36 T CB -0.104 68.524 68.868 -0.400 0.000 0.962 36 T HN -0.022 nan 8.240 nan 0.000 0.516 37 L N 2.642 123.804 121.223 -0.101 0.000 2.525 37 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 37 L C 0.420 177.311 176.870 0.036 0.000 1.218 37 L CA -0.645 54.175 54.840 -0.034 0.000 0.878 37 L CB 0.091 42.116 42.059 -0.056 0.000 1.127 37 L HN 0.345 nan 8.230 nan 0.000 0.492 38 Y N 3.752 124.020 120.300 -0.053 0.000 2.436 38 Y HA 0.015 4.565 4.550 -0.000 0.000 0.336 38 Y C 0.541 176.425 175.900 -0.027 0.000 1.049 38 Y CA -0.905 57.171 58.100 -0.040 0.000 1.294 38 Y CB 0.202 38.644 38.460 -0.030 0.000 1.179 38 Y HN 0.519 nan 8.280 nan 0.000 0.520 39 E N 5.903 125.881 120.200 -0.369 0.000 2.127 39 E HA -0.050 4.300 4.350 -0.000 0.000 0.295 39 E C -0.176 175.994 176.600 -0.717 0.000 1.155 39 E CA -0.073 56.070 56.400 -0.428 0.000 1.201 39 E CB -0.480 29.110 29.700 -0.184 0.000 1.083 39 E HN 0.642 nan 8.360 nan 0.000 0.472 40 D N 0.333 120.288 120.400 -0.742 0.000 2.440 40 D HA -0.028 4.612 4.640 -0.000 0.000 0.269 40 D C 0.675 176.825 176.300 -0.249 0.000 1.249 40 D CA -0.498 53.178 54.000 -0.540 0.000 1.055 40 D CB 0.626 41.216 40.800 -0.350 0.000 1.104 40 D HN -0.152 nan 8.370 nan 0.000 0.561 41 D N -0.648 119.665 120.400 -0.144 0.000 2.133 41 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 41 D C 1.411 177.670 176.300 -0.067 0.000 1.001 41 D CA 1.340 55.290 54.000 -0.083 0.000 0.844 41 D CB -0.113 40.660 40.800 -0.046 0.000 0.944 41 D HN 0.401 nan 8.370 nan 0.000 0.447 42 D N -0.157 120.206 120.400 -0.062 0.000 2.077 42 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 42 D C 2.354 178.630 176.300 -0.040 0.000 0.986 42 D CA 0.549 54.527 54.000 -0.038 0.000 0.829 42 D CB -0.426 40.360 40.800 -0.024 0.000 0.983 42 D HN 0.067 nan 8.370 nan 0.000 0.453 43 V N 1.999 121.874 119.914 -0.065 0.000 2.439 43 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 43 V C 2.425 178.492 176.094 -0.044 0.000 1.074 43 V CA 1.503 63.769 62.300 -0.058 0.000 1.076 43 V CB -0.416 31.348 31.823 -0.099 0.000 0.664 43 V HN 0.172 nan 8.190 nan 0.000 0.461 44 K N -0.102 120.260 120.400 -0.064 0.000 2.001 44 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 44 K C 2.209 178.796 176.600 -0.022 0.000 1.048 44 K CA 1.711 57.973 56.287 -0.042 0.000 0.932 44 K CB -0.262 32.204 32.500 -0.056 0.000 0.715 44 K HN 0.489 nan 8.250 nan 0.000 0.437 45 E N 1.178 121.363 120.200 -0.025 0.000 2.077 45 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 45 E C 1.781 178.372 176.600 -0.015 0.000 0.989 45 E CA 1.522 57.911 56.400 -0.019 0.000 0.800 45 E CB -0.235 29.457 29.700 -0.013 0.000 0.746 45 E HN 0.245 nan 8.360 nan 0.000 0.452 46 A N 0.828 123.647 122.820 -0.002 0.000 1.859 46 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 46 A C 2.374 179.933 177.584 -0.042 0.000 1.209 46 A CA 2.033 54.075 52.037 0.009 0.000 0.639 46 A CB -1.191 17.829 19.000 0.034 0.000 0.835 46 A HN 0.367 nan 8.150 nan 0.000 0.450 47 L N -0.760 120.465 121.223 0.003 0.000 2.081 47 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 47 L C 2.570 179.450 176.870 0.016 0.000 1.080 47 L CA 2.041 56.918 54.840 0.061 0.000 0.754 47 L CB -0.489 41.656 42.059 0.143 0.000 0.893 47 L HN 0.398 nan 8.230 nan 0.000 0.433 48 K N -0.232 120.142 120.400 -0.043 0.000 2.211 48 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 48 K C 2.164 178.672 176.600 -0.154 0.000 1.047 48 K CA 1.186 57.401 56.287 -0.121 0.000 0.935 48 K CB -0.121 32.325 32.500 -0.090 0.000 0.728 48 K HN 0.337 nan 8.250 nan 0.000 0.452 49 R N 0.555 120.961 120.500 -0.157 0.000 2.200 49 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 49 R C 0.559 176.638 176.300 -0.367 0.000 1.033 49 R CA 0.029 56.009 56.100 -0.199 0.000 1.000 49 R CB -0.164 30.061 30.300 -0.126 0.000 0.906 49 R HN 0.085 nan 8.270 nan 0.000 0.462 50 L N 2.614 123.573 121.223 -0.440 0.000 2.529 50 L HA 0.007 4.347 4.340 -0.000 0.000 0.287 50 L C -1.990 174.784 176.870 -0.159 0.000 1.241 50 L CA -1.355 53.245 54.840 -0.399 0.000 0.857 50 L CB -0.095 41.894 42.059 -0.116 0.000 1.113 50 L HN -0.178 nan 8.230 nan 0.000 0.504 51 P HA 0.024 nan 4.420 nan 0.000 0.272 51 P C 0.375 177.678 177.300 0.004 0.000 1.223 51 P CA -0.306 62.791 63.100 -0.004 0.000 0.784 51 P CB 0.730 32.461 31.700 0.052 0.000 0.923 52 E N 2.162 122.358 120.200 -0.008 0.000 2.048 52 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 52 E C 1.203 177.833 176.600 0.050 0.000 1.021 52 E CA 2.472 58.879 56.400 0.013 0.000 0.825 52 E CB -0.393 29.301 29.700 -0.010 0.000 0.756 52 E HN 0.585 nan 8.360 nan 0.000 0.454 53 D N 0.433 120.848 120.400 0.025 0.000 2.149 53 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 53 D C 2.065 178.364 176.300 -0.001 0.000 1.001 53 D CA 1.633 55.641 54.000 0.014 0.000 0.849 53 D CB -0.643 40.161 40.800 0.008 0.000 0.939 53 D HN 0.377 nan 8.370 nan 0.000 0.449 54 L N -1.519 119.702 121.223 -0.004 0.000 2.109 54 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 54 L C 2.509 179.303 176.870 -0.127 0.000 1.086 54 L CA 0.979 55.771 54.840 -0.080 0.000 0.760 54 L CB -0.573 41.451 42.059 -0.058 0.000 0.910 54 L HN 0.046 nan 8.230 nan 0.000 0.437 55 Y N 1.526 121.739 120.300 -0.145 0.000 2.097 55 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 55 Y C 2.610 178.451 175.900 -0.097 0.000 1.152 55 Y CA 1.781 59.803 58.100 -0.130 0.000 1.136 55 Y CB -0.178 38.225 38.460 -0.095 0.000 0.975 55 Y HN 0.213 nan 8.280 nan 0.000 0.498 56 N N 0.458 119.207 118.700 0.082 0.000 2.166 56 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 56 N C 1.691 177.184 175.510 -0.030 0.000 1.019 56 N CA 1.684 54.752 53.050 0.030 0.000 0.856 56 N CB -0.303 38.216 38.487 0.053 0.000 0.993 56 N HN 0.575 nan 8.380 nan 0.000 0.426 57 E N 0.701 120.867 120.200 -0.057 0.000 2.028 57 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 57 E C 2.107 178.669 176.600 -0.063 0.000 0.988 57 E CA 0.676 57.055 56.400 -0.035 0.000 0.799 57 E CB -0.030 29.628 29.700 -0.069 0.000 0.755 57 E HN 0.244 nan 8.360 nan 0.000 0.447 58 R N 0.502 120.864 120.500 -0.230 0.000 2.091 58 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 58 R C 2.305 178.483 176.300 -0.204 0.000 1.136 58 R CA 1.726 57.660 56.100 -0.277 0.000 0.959 58 R CB -0.199 29.830 30.300 -0.451 0.000 0.856 58 R HN 0.149 nan 8.270 nan 0.000 0.437 59 M N 0.007 119.460 119.600 -0.245 0.000 2.065 59 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 59 M C 1.877 178.147 176.300 -0.049 0.000 1.069 59 M CA 1.797 56.987 55.300 -0.184 0.000 1.110 59 M CB -0.571 31.929 32.600 -0.167 0.000 1.328 59 M HN 0.256 nan 8.290 nan 0.000 0.405 60 F N 0.639 120.522 119.950 -0.112 0.000 2.095 60 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 60 F C 2.178 177.944 175.800 -0.056 0.000 1.104 60 F CA 1.867 59.827 58.000 -0.067 0.000 1.232 60 F CB -0.505 38.466 39.000 -0.049 0.000 0.987 60 F HN 0.098 nan 8.300 nan 0.000 0.475 61 R N 0.506 120.940 120.500 -0.109 0.000 2.097 61 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 61 R C 2.343 178.511 176.300 -0.221 0.000 1.135 61 R CA 2.364 58.358 56.100 -0.176 0.000 0.934 61 R CB -1.080 29.192 30.300 -0.046 0.000 0.846 61 R HN 0.370 nan 8.270 nan 0.000 0.431 62 I N 1.002 121.471 120.570 -0.168 0.000 2.163 62 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 62 I C 2.752 178.757 176.117 -0.187 0.000 1.085 62 I CA 1.413 62.615 61.300 -0.163 0.000 1.347 62 I CB -0.404 37.511 38.000 -0.142 0.000 1.044 62 I HN 0.250 nan 8.210 nan 0.000 0.408 63 K N 1.029 121.310 120.400 -0.199 0.000 2.148 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 63 K C 2.379 178.833 176.600 -0.245 0.000 1.050 63 K CA 1.089 57.266 56.287 -0.183 0.000 0.942 63 K CB -0.043 32.382 32.500 -0.126 0.000 0.724 63 K HN 0.168 nan 8.250 nan 0.000 0.446 64 R N 0.223 120.482 120.500 -0.402 0.000 2.092 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 64 R C 2.120 178.306 176.300 -0.190 0.000 1.119 64 R CA 1.189 57.053 56.100 -0.392 0.000 0.970 64 R CB -0.223 29.701 30.300 -0.627 0.000 0.864 64 R HN 0.260 nan 8.270 nan 0.000 0.440 65 A N 1.259 123.978 122.820 -0.169 0.000 1.877 65 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 65 A C 2.265 179.749 177.584 -0.167 0.000 1.186 65 A CA 1.122 53.091 52.037 -0.114 0.000 0.620 65 A CB -0.568 18.319 19.000 -0.189 0.000 0.822 65 A HN 0.292 nan 8.150 nan 0.000 0.443 66 L N -0.702 120.412 121.223 -0.182 0.000 2.012 66 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 66 L C 2.408 179.205 176.870 -0.121 0.000 1.073 66 L CA 1.992 56.733 54.840 -0.165 0.000 0.748 66 L CB -0.657 41.319 42.059 -0.138 0.000 0.891 66 L HN 0.529 nan 8.230 nan 0.000 0.431 67 D N -0.079 120.261 120.400 -0.100 0.000 2.144 67 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 67 D C 2.310 178.586 176.300 -0.040 0.000 0.984 67 D CA 0.950 54.909 54.000 -0.068 0.000 0.834 67 D CB 0.096 40.858 40.800 -0.063 0.000 0.955 67 D HN 0.195 nan 8.370 nan 0.000 0.465 68 L N -0.264 120.957 121.223 -0.005 0.000 2.005 68 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 68 L C 2.605 179.508 176.870 0.054 0.000 1.072 68 L CA 1.204 56.086 54.840 0.070 0.000 0.744 68 L CB -0.739 41.448 42.059 0.212 0.000 0.895 68 L HN 0.107 nan 8.230 nan 0.000 0.433 69 S N 0.651 116.361 115.700 0.017 0.000 2.374 69 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 69 S C 1.976 176.417 174.600 -0.265 0.000 1.037 69 S CA 1.962 60.103 58.200 -0.098 0.000 1.024 69 S CB -0.377 62.700 63.200 -0.205 0.000 0.861 69 S HN 0.398 nan 8.310 nan 0.000 0.456 70 L N 0.085 121.190 121.223 -0.197 0.000 2.201 70 L HA 0.188 4.528 4.340 -0.000 0.000 0.212 70 L C 1.899 178.647 176.870 -0.203 0.000 1.105 70 L CA 1.712 56.427 54.840 -0.207 0.000 0.775 70 L CB -0.543 41.451 42.059 -0.109 0.000 0.913 70 L HN 0.096 nan 8.230 nan 0.000 0.440 71 K N -1.791 118.535 120.400 -0.124 0.000 2.361 71 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 71 K C -0.246 176.396 176.600 0.070 0.000 1.039 71 K CA 0.405 56.682 56.287 -0.016 0.000 1.001 71 K CB -0.001 32.508 32.500 0.014 0.000 0.795 71 K HN 0.371 nan 8.250 nan 0.000 0.495 72 H N 0.496 119.591 119.070 0.040 0.000 2.882 72 H HA -0.124 4.432 4.556 -0.000 0.000 0.314 72 H C -0.402 174.940 175.328 0.023 0.000 1.270 72 H CA 0.553 56.623 56.048 0.038 0.000 1.165 72 H CB -0.981 28.794 29.762 0.021 0.000 1.436 72 H HN 0.184 nan 8.280 nan 0.000 0.431 73 R N -0.152 120.404 120.500 0.093 0.000 2.947 73 R HA 0.792 5.132 4.340 -0.000 0.000 0.253 73 R C 0.821 177.092 176.300 -0.047 0.000 1.208 73 R CA -0.410 55.712 56.100 0.037 0.000 1.012 73 R CB 2.030 32.355 30.300 0.041 0.000 1.267 73 R HN 0.260 nan 8.270 nan 0.000 0.473 74 I N -2.645 117.874 120.570 -0.084 0.000 3.334 74 I HA 0.462 4.632 4.170 -0.000 0.000 0.316 74 I C -0.907 175.192 176.117 -0.030 0.000 1.251 74 I CA -1.273 59.898 61.300 -0.215 0.000 0.929 74 I CB 1.536 39.274 38.000 -0.437 0.000 1.317 74 I HN 0.227 nan 8.210 nan 0.000 0.479 75 L N 1.608 122.831 121.223 -0.000 0.000 2.436 75 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 75 L C -2.249 174.870 176.870 0.415 0.000 1.168 75 L CA -1.489 53.460 54.840 0.182 0.000 0.815 75 L CB 0.263 42.445 42.059 0.205 0.000 1.109 75 L HN 0.332 nan 8.230 nan 0.000 0.462 76 P HA 0.000 nan 4.420 nan 0.000 0.268 76 P C 0.202 177.457 177.300 -0.075 0.000 1.205 76 P CA -0.190 62.985 63.100 0.126 0.000 0.771 76 P CB 0.587 32.308 31.700 0.034 0.000 0.858 77 K N 2.689 122.764 120.400 -0.541 0.000 2.163 77 K HA -0.313 4.007 4.320 -0.000 0.000 0.210 77 K C 1.171 177.221 176.600 -0.916 0.000 1.048 77 K CA 2.088 57.429 56.287 -1.576 0.000 0.928 77 K CB -0.068 31.782 32.500 -1.082 0.000 0.716 77 K HN 0.422 nan 8.250 nan 0.000 0.459 78 E N 0.411 120.374 120.200 -0.395 0.000 2.058 78 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 78 E C 1.987 178.547 176.600 -0.067 0.000 0.997 78 E CA 1.650 57.938 56.400 -0.186 0.000 0.801 78 E CB -0.076 29.567 29.700 -0.094 0.000 0.746 78 E HN 0.429 nan 8.360 nan 0.000 0.450 79 Q N -0.458 119.358 119.800 0.027 0.000 2.472 79 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 79 Q C -0.380 175.817 176.000 0.328 0.000 0.958 79 Q CA -0.078 55.826 55.803 0.168 0.000 0.932 79 Q CB 0.115 28.960 28.738 0.178 0.000 1.007 79 Q HN 0.240 nan 8.270 nan 0.000 0.508 80 W N 0.892 122.211 121.300 0.030 0.000 2.170 80 W HA 0.063 4.723 4.660 -0.000 0.000 0.342 80 W C 0.239 176.808 176.519 0.083 0.000 1.294 80 W CA -1.253 56.119 57.345 0.044 0.000 1.246 80 W CB -0.043 29.428 29.460 0.019 0.000 1.156 80 W HN -0.278 nan 8.180 nan 0.000 0.572 81 V N 4.464 124.585 119.914 0.344 0.000 2.521 81 V HA 0.008 4.128 4.120 -0.000 0.000 0.286 81 V C 0.549 176.833 176.094 0.317 0.000 1.034 81 V CA -0.639 61.840 62.300 0.298 0.000 1.045 81 V CB -0.246 31.779 31.823 0.336 0.000 0.974 81 V HN 0.286 nan 8.190 nan 0.000 0.480 82 K N 4.487 125.005 120.400 0.197 0.000 2.258 82 K HA 0.166 4.486 4.320 -0.000 0.000 0.284 82 K C 0.708 177.293 176.600 -0.025 0.000 1.051 82 K CA -0.426 55.940 56.287 0.131 0.000 0.923 82 K CB 0.766 33.320 32.500 0.090 0.000 1.046 82 K HN 0.657 nan 8.250 nan 0.000 0.474 83 Y N 3.897 124.006 120.300 -0.319 0.000 2.073 83 Y HA -0.391 4.159 4.550 -0.000 0.000 0.270 83 Y C 1.931 177.601 175.900 -0.385 0.000 1.226 83 Y CA 2.442 60.081 58.100 -0.768 0.000 1.117 83 Y CB 0.124 38.255 38.460 -0.548 0.000 0.939 83 Y HN 0.691 nan 8.280 nan 0.000 0.504 84 E N -0.119 119.962 120.200 -0.198 0.000 2.418 84 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 84 E C 0.991 177.500 176.600 -0.152 0.000 1.026 84 E CA 1.370 57.654 56.400 -0.192 0.000 0.862 84 E CB -0.383 29.316 29.700 -0.002 0.000 0.799 84 E HN 0.737 nan 8.360 nan 0.000 0.518 85 E N 1.127 121.265 120.200 -0.104 0.000 2.501 85 E HA 0.028 4.378 4.350 -0.000 0.000 0.200 85 E C -0.115 176.479 176.600 -0.011 0.000 1.016 85 E CA -0.254 56.126 56.400 -0.034 0.000 0.921 85 E CB 0.344 30.055 29.700 0.019 0.000 1.034 85 E HN 0.142 nan 8.360 nan 0.000 0.468 86 D N 2.350 122.708 120.400 -0.070 0.000 2.358 86 D HA -0.011 4.629 4.640 -0.000 0.000 0.258 86 D C -0.445 175.872 176.300 0.028 0.000 1.223 86 D CA 0.052 54.072 54.000 0.034 0.000 0.886 86 D CB 0.645 41.478 40.800 0.054 0.000 1.120 86 D HN -0.245 nan 8.370 nan 0.000 0.482 87 K N 5.811 126.271 120.400 0.100 0.000 2.316 87 K HA 0.214 4.534 4.320 -0.000 0.000 0.289 87 K C -1.954 174.697 176.600 0.086 0.000 1.070 87 K CA -1.867 54.487 56.287 0.112 0.000 0.928 87 K CB 1.021 33.631 32.500 0.184 0.000 1.039 87 K HN 0.388 nan 8.250 nan 0.000 0.480 88 P HA 0.051 nan 4.420 nan 0.000 0.214 88 P C 0.393 177.642 177.300 -0.086 0.000 1.826 88 P CA -0.397 62.648 63.100 -0.091 0.000 0.977 88 P CB -0.347 31.320 31.700 -0.055 0.000 1.930 89 Y N 0.087 120.428 120.300 0.068 0.000 2.256 89 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 89 Y C 1.562 177.575 175.900 0.188 0.000 1.155 89 Y CA 0.972 59.137 58.100 0.109 0.000 1.203 89 Y CB -1.191 37.321 38.460 0.087 0.000 0.980 89 Y HN 0.064 nan 8.280 nan 0.000 0.530 90 L N 0.320 121.392 121.223 -0.253 0.000 2.316 90 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 90 L C 2.398 179.327 176.870 0.098 0.000 1.070 90 L CA 1.236 56.119 54.840 0.071 0.000 0.820 90 L CB -0.741 41.255 42.059 -0.104 0.000 0.992 90 L HN 0.309 nan 8.230 nan 0.000 0.466 91 E N 0.002 120.169 120.200 -0.056 0.000 2.172 91 E HA -0.306 4.044 4.350 -0.000 0.000 0.213 91 E C -0.658 175.947 176.600 0.009 0.000 1.051 91 E CA 2.467 58.851 56.400 -0.026 0.000 0.860 91 E CB -0.852 28.817 29.700 -0.052 0.000 0.755 91 E HN 0.380 nan 8.360 nan 0.000 0.462 92 P HA -0.161 nan 4.420 nan 0.000 0.214 92 P C 0.735 177.991 177.300 -0.074 0.000 1.163 92 P CA 1.530 64.574 63.100 -0.092 0.000 0.883 92 P CB -0.201 31.371 31.700 -0.214 0.000 0.788 93 Y N -0.869 119.436 120.300 0.009 0.000 2.070 93 Y HA -0.191 4.359 4.550 -0.000 0.000 0.280 93 Y C 2.336 178.237 175.900 0.003 0.000 1.148 93 Y CA 0.806 58.914 58.100 0.014 0.000 1.125 93 Y CB -1.475 37.005 38.460 0.034 0.000 0.975 93 Y HN -0.144 nan 8.280 nan 0.000 0.492 94 L N 0.908 122.240 121.223 0.182 0.000 2.089 94 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 94 L C 1.972 178.871 176.870 0.048 0.000 1.079 94 L CA 1.821 56.711 54.840 0.082 0.000 0.758 94 L CB -0.756 41.329 42.059 0.042 0.000 0.891 94 L HN 0.120 nan 8.230 nan 0.000 0.433 95 K N -0.728 119.693 120.400 0.035 0.000 2.057 95 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 95 K C 2.075 178.685 176.600 0.016 0.000 1.049 95 K CA 1.634 57.930 56.287 0.015 0.000 0.931 95 K CB -0.080 32.419 32.500 -0.002 0.000 0.714 95 K HN 0.375 nan 8.250 nan 0.000 0.440 96 E N 0.686 120.898 120.200 0.020 0.000 2.107 96 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 96 E C 1.732 178.349 176.600 0.028 0.000 0.982 96 E CA 0.844 57.255 56.400 0.018 0.000 0.809 96 E CB -0.031 29.679 29.700 0.016 0.000 0.756 96 E HN -0.022 nan 8.360 nan 0.000 0.459 97 V N 0.815 120.755 119.914 0.043 0.000 2.332 97 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 97 V C 2.297 178.403 176.094 0.020 0.000 1.055 97 V CA 1.926 64.246 62.300 0.034 0.000 1.038 97 V CB -0.418 31.428 31.823 0.038 0.000 0.651 97 V HN 0.356 nan 8.190 nan 0.000 0.450 98 I N -1.136 119.446 120.570 0.019 0.000 2.406 98 I HA -0.134 4.036 4.170 -0.000 0.000 0.249 98 I C 2.713 178.840 176.117 0.016 0.000 1.122 98 I CA 1.038 62.347 61.300 0.015 0.000 1.431 98 I CB -0.442 37.567 38.000 0.014 0.000 1.087 98 I HN 0.178 nan 8.210 nan 0.000 0.424 99 R N 0.969 121.479 120.500 0.016 0.000 2.073 99 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 99 R C 2.168 178.478 176.300 0.017 0.000 1.134 99 R CA 1.580 57.690 56.100 0.016 0.000 0.952 99 R CB -0.360 29.947 30.300 0.012 0.000 0.850 99 R HN 0.446 nan 8.270 nan 0.000 0.433 100 E N 0.105 120.311 120.200 0.010 0.000 2.049 100 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 100 E C 2.162 178.766 176.600 0.006 0.000 1.007 100 E CA 1.244 57.645 56.400 0.002 0.000 0.809 100 E CB -0.143 29.555 29.700 -0.003 0.000 0.749 100 E HN 0.226 nan 8.360 nan 0.000 0.450 101 R N 0.783 121.289 120.500 0.010 0.000 2.088 101 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 101 R C 2.525 178.842 176.300 0.028 0.000 1.136 101 R CA 1.405 57.513 56.100 0.014 0.000 0.926 101 R CB -0.439 29.868 30.300 0.013 0.000 0.837 101 R HN 0.158 nan 8.270 nan 0.000 0.429 102 L N 0.656 121.896 121.223 0.030 0.000 2.137 102 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 102 L C 2.648 179.553 176.870 0.060 0.000 1.085 102 L CA 1.831 56.695 54.840 0.040 0.000 0.760 102 L CB -0.577 41.503 42.059 0.034 0.000 0.893 102 L HN 0.489 nan 8.230 nan 0.000 0.434 103 E N 0.484 120.718 120.200 0.058 0.000 2.017 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 103 E C 2.351 179.026 176.600 0.126 0.000 0.997 103 E CA 1.192 57.645 56.400 0.090 0.000 0.804 103 E CB 0.024 29.754 29.700 0.050 0.000 0.757 103 E HN 0.369 nan 8.360 nan 0.000 0.448 104 R N 0.481 121.021 120.500 0.067 0.000 2.094 104 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 104 R C 2.529 178.902 176.300 0.122 0.000 1.137 104 R CA 1.921 58.065 56.100 0.074 0.000 0.943 104 R CB -0.441 29.869 30.300 0.016 0.000 0.850 104 R HN 0.346 nan 8.270 nan 0.000 0.433 105 E N 0.416 120.666 120.200 0.083 0.000 2.086 105 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 105 E C 2.100 178.758 176.600 0.096 0.000 1.012 105 E CA 1.488 57.934 56.400 0.075 0.000 0.812 105 E CB -0.181 29.549 29.700 0.051 0.000 0.743 105 E HN 0.414 nan 8.360 nan 0.000 0.453 106 A N 1.359 124.244 122.820 0.108 0.000 1.902 106 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 106 A C 1.926 179.588 177.584 0.131 0.000 1.181 106 A CA 1.101 53.198 52.037 0.100 0.000 0.623 106 A CB -0.943 18.113 19.000 0.094 0.000 0.818 106 A HN 0.543 nan 8.150 nan 0.000 0.443 107 W N 1.452 122.753 121.300 0.002 0.000 2.358 107 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 107 W C 1.455 177.975 176.519 0.002 0.000 1.208 107 W CA 1.822 59.168 57.345 0.002 0.000 1.274 107 W CB -0.462 28.999 29.460 0.002 0.000 1.138 107 W HN 0.403 nan 8.180 nan 0.000 0.515 108 N N 0.756 119.633 118.700 0.296 0.000 2.364 108 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 108 N C 1.560 177.115 175.510 0.075 0.000 1.022 108 N CA 1.362 54.523 53.050 0.185 0.000 0.883 108 N CB -0.376 38.192 38.487 0.134 0.000 0.965 108 N HN 0.338 nan 8.380 nan 0.000 0.438 109 K N 0.891 121.316 120.400 0.041 0.000 2.103 109 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 109 K C 1.257 177.832 176.600 -0.043 0.000 1.052 109 K CA 0.483 56.771 56.287 0.002 0.000 0.945 109 K CB 0.173 32.673 32.500 0.001 0.000 0.722 109 K HN 0.138 nan 8.250 nan 0.000 0.443 110 K N 0.000 120.339 120.400 -0.102 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 110 K CB 0.000 32.285 32.500 -0.359 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543