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 1dux_1_F DATA FIRST_RESID 5 DATA SEQUENCE VTLWQFLLQL LREQGNGHII SWTSRDGGEF KLVDAEEVAR LWGLRKNKTN DATA SEQUENCE MNYDKLSRAL RYYYDKNIIR KVSGQKFVYK FVSYPE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.169 176.094 0.125 0.000 1.182 5 V CA 0.000 62.325 62.300 0.042 0.000 1.235 5 V CB 0.000 31.879 31.823 0.094 0.000 1.184 6 T N 3.856 118.362 114.554 -0.080 0.000 2.874 6 T HA 0.432 4.783 4.350 0.001 0.000 0.281 6 T C 1.251 175.826 174.700 -0.208 0.000 0.994 6 T CA 0.112 62.163 62.100 -0.081 0.000 1.015 6 T CB 1.403 70.043 68.868 -0.380 0.000 1.028 6 T HN 0.861 nan 8.240 nan 0.000 0.523 7 L N 1.008 122.089 121.223 -0.237 0.000 2.012 7 L HA -0.035 4.305 4.340 0.001 0.000 0.210 7 L C 2.652 179.427 176.870 -0.158 0.000 1.073 7 L CA 1.876 56.292 54.840 -0.708 0.000 0.748 7 L CB -0.432 41.369 42.059 -0.431 0.000 0.891 7 L HN 0.934 nan 8.230 nan 0.000 0.431 8 W N -0.009 121.373 121.300 0.135 0.000 2.363 8 W HA -0.206 4.455 4.660 0.001 0.000 0.296 8 W C 1.850 178.425 176.519 0.093 0.000 1.212 8 W CA 0.546 57.968 57.345 0.128 0.000 1.260 8 W CB -1.164 28.296 29.460 -0.001 0.000 1.131 8 W HN 0.309 nan 8.180 nan 0.000 0.530 9 Q N 0.279 119.705 119.800 -0.624 0.000 2.079 9 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 9 Q C 2.242 178.141 176.000 -0.168 0.000 0.974 9 Q CA 2.050 57.523 55.803 -0.550 0.000 0.840 9 Q CB -0.721 27.536 28.738 -0.802 0.000 0.898 9 Q HN 0.280 nan 8.270 nan 0.000 0.430 10 F N 1.242 121.034 119.950 -0.262 0.000 2.095 10 F HA -0.237 4.290 4.527 0.001 0.000 0.298 10 F C 1.707 177.424 175.800 -0.138 0.000 1.104 10 F CA 1.006 58.917 58.000 -0.149 0.000 1.232 10 F CB -0.250 38.657 39.000 -0.155 0.000 0.987 10 F HN -0.001 nan 8.300 nan 0.000 0.475 11 L N -0.057 120.977 121.223 -0.315 0.000 2.042 11 L HA -0.213 4.128 4.340 0.001 0.000 0.210 11 L C 2.369 179.008 176.870 -0.386 0.000 1.076 11 L CA 1.323 55.907 54.840 -0.427 0.000 0.749 11 L CB -1.576 40.346 42.059 -0.228 0.000 0.893 11 L HN 0.216 nan 8.230 nan 0.000 0.432 12 L N -0.894 120.205 121.223 -0.205 0.000 2.046 12 L HA -0.217 4.124 4.340 0.001 0.000 0.208 12 L C 2.603 179.338 176.870 -0.224 0.000 1.077 12 L CA 1.571 56.266 54.840 -0.243 0.000 0.747 12 L CB -0.862 41.088 42.059 -0.180 0.000 0.896 12 L HN 0.410 nan 8.230 nan 0.000 0.432 13 Q N -1.205 118.462 119.800 -0.222 0.000 2.050 13 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 13 Q C 2.344 178.201 176.000 -0.239 0.000 0.980 13 Q CA 1.305 57.000 55.803 -0.180 0.000 0.840 13 Q CB -0.204 28.468 28.738 -0.111 0.000 0.898 13 Q HN 0.451 nan 8.270 nan 0.000 0.424 14 L N 0.331 121.305 121.223 -0.414 0.000 2.012 14 L HA -0.229 4.111 4.340 0.001 0.000 0.210 14 L C 2.329 179.026 176.870 -0.289 0.000 1.073 14 L CA 1.053 55.661 54.840 -0.387 0.000 0.748 14 L CB -0.373 41.350 42.059 -0.561 0.000 0.891 14 L HN 0.298 nan 8.230 nan 0.000 0.431 15 L N -0.708 120.301 121.223 -0.355 0.000 2.131 15 L HA -0.226 4.115 4.340 0.001 0.000 0.210 15 L C 2.775 179.563 176.870 -0.137 0.000 1.092 15 L CA 1.200 55.822 54.840 -0.363 0.000 0.759 15 L CB -0.381 41.261 42.059 -0.694 0.000 0.903 15 L HN 0.238 nan 8.230 nan 0.000 0.435 16 R N -0.015 120.430 120.500 -0.092 0.000 2.100 16 R HA -0.095 4.246 4.340 0.001 0.000 0.220 16 R C 1.969 178.250 176.300 -0.031 0.000 1.091 16 R CA 1.058 57.151 56.100 -0.013 0.000 0.986 16 R CB 0.152 30.440 30.300 -0.020 0.000 0.888 16 R HN 0.342 nan 8.270 nan 0.000 0.444 17 E N -0.158 120.002 120.200 -0.066 0.000 2.250 17 E HA -0.007 4.344 4.350 0.001 0.000 0.192 17 E C 0.005 176.574 176.600 -0.052 0.000 0.986 17 E CA 0.037 56.406 56.400 -0.051 0.000 0.849 17 E CB 0.342 30.012 29.700 -0.051 0.000 0.797 17 E HN 0.219 nan 8.360 nan 0.000 0.482 18 Q N 0.098 119.853 119.800 -0.074 0.000 2.361 18 Q HA 0.029 4.369 4.340 0.001 0.000 0.276 18 Q C 1.023 176.988 176.000 -0.059 0.000 1.022 18 Q CA 0.406 56.167 55.803 -0.070 0.000 0.898 18 Q CB 1.282 29.965 28.738 -0.092 0.000 1.246 18 Q HN 0.297 nan 8.270 nan 0.000 0.410 19 G N 2.344 111.105 108.800 -0.065 0.000 2.813 19 G HA2 -0.066 3.894 3.960 0.001 0.000 0.209 19 G HA3 -0.066 3.894 3.960 0.001 0.000 0.209 19 G C 0.539 175.383 174.900 -0.093 0.000 1.150 19 G CA 0.164 45.226 45.100 -0.063 0.000 0.785 19 G HN 0.739 nan 8.290 nan 0.000 0.535 20 N N -2.100 116.518 118.700 -0.137 0.000 3.344 20 N HA 0.315 5.055 4.740 0.001 0.000 0.296 20 N C -0.031 175.394 175.510 -0.141 0.000 1.571 20 N CA -0.342 52.594 53.050 -0.190 0.000 0.844 20 N CB 0.842 39.065 38.487 -0.439 0.000 1.718 20 N HN -0.099 nan 8.380 nan 0.000 0.589 21 G N -1.075 107.657 108.800 -0.113 0.000 3.936 21 G HA2 0.190 4.151 3.960 0.001 0.000 0.296 21 G HA3 0.190 4.151 3.960 0.001 0.000 0.296 21 G C 0.209 175.161 174.900 0.087 0.000 1.121 21 G CA -0.223 44.873 45.100 -0.007 0.000 0.899 21 G HN 0.634 nan 8.290 nan 0.000 0.542 22 H N 0.030 119.091 119.070 -0.016 0.000 2.457 22 H HA 0.010 4.568 4.556 0.003 0.000 0.294 22 H C 2.331 177.636 175.328 -0.038 0.000 1.064 22 H CA 1.391 57.425 56.048 -0.022 0.000 1.330 22 H CB 0.443 30.195 29.762 -0.017 0.000 1.395 22 H HN 0.635 nan 8.280 nan 0.000 0.541 23 I N -2.600 118.014 120.570 0.074 0.000 4.124 23 I HA 0.289 4.459 4.170 0.001 0.000 0.311 23 I C 0.270 176.375 176.117 -0.021 0.000 1.259 23 I CA 0.124 61.428 61.300 0.008 0.000 1.315 23 I CB 1.408 39.413 38.000 0.009 0.000 1.223 23 I HN -0.052 nan 8.210 nan 0.000 0.441 24 I N 0.634 121.187 120.570 -0.029 0.000 2.827 24 I HA 0.606 4.777 4.170 0.001 0.000 0.298 24 I C -1.398 174.687 176.117 -0.053 0.000 1.235 24 I CA -0.463 60.814 61.300 -0.040 0.000 1.021 24 I CB 2.324 40.260 38.000 -0.106 0.000 1.259 24 I HN 0.151 nan 8.210 nan 0.000 0.427 25 S N 4.774 120.463 115.700 -0.018 0.000 2.537 25 S HA 0.488 4.959 4.470 0.001 0.000 0.271 25 S C -1.865 172.779 174.600 0.073 0.000 1.148 25 S CA -0.560 57.640 58.200 -0.001 0.000 0.868 25 S CB 0.856 64.098 63.200 0.070 0.000 1.115 25 S HN 0.554 nan 8.310 nan 0.000 0.461 26 W N 2.264 123.660 121.300 0.160 0.000 2.170 26 W HA 0.291 4.949 4.660 -0.002 0.000 0.336 26 W C 1.873 178.482 176.519 0.150 0.000 1.283 26 W CA 0.445 57.909 57.345 0.198 0.000 1.224 26 W CB 1.063 30.607 29.460 0.140 0.000 1.132 26 W HN 0.918 nan 8.180 nan 0.000 0.571 27 T N -2.438 112.370 114.554 0.425 0.000 3.045 27 T HA 0.094 4.444 4.350 0.001 0.000 0.239 27 T C 0.618 175.450 174.700 0.219 0.000 1.008 27 T CA 0.323 62.571 62.100 0.246 0.000 1.143 27 T CB 0.222 69.191 68.868 0.169 0.000 0.894 27 T HN 0.247 nan 8.240 nan 0.000 0.451 28 S N 0.732 116.584 115.700 0.253 0.000 2.524 28 S HA 0.428 4.899 4.470 0.001 0.000 0.227 28 S C 0.674 175.359 174.600 0.142 0.000 1.304 28 S CA -0.838 57.455 58.200 0.155 0.000 1.185 28 S CB 1.079 64.345 63.200 0.110 0.000 1.104 28 S HN 0.433 nan 8.310 nan 0.000 0.475 29 R N 2.694 123.196 120.500 0.003 0.000 2.083 29 R HA -0.134 4.206 4.340 0.001 0.000 0.237 29 R C 1.206 177.326 176.300 -0.300 0.000 1.137 29 R CA 2.841 58.700 56.100 -0.403 0.000 0.951 29 R CB -0.374 29.508 30.300 -0.697 0.000 0.851 29 R HN 0.765 nan 8.270 nan 0.000 0.434 30 D N -1.374 118.948 120.400 -0.130 0.000 2.265 30 D HA -0.097 4.544 4.640 0.001 0.000 0.208 30 D C 1.554 177.870 176.300 0.027 0.000 0.977 30 D CA 1.218 55.197 54.000 -0.035 0.000 0.871 30 D CB -0.383 40.400 40.800 -0.029 0.000 0.925 30 D HN 0.421 nan 8.370 nan 0.000 0.485 31 G N -0.936 107.889 108.800 0.041 0.000 2.880 31 G HA2 0.297 4.258 3.960 0.001 0.000 0.209 31 G HA3 0.297 4.258 3.960 0.001 0.000 0.209 31 G C 1.322 176.333 174.900 0.185 0.000 1.157 31 G CA -0.039 45.118 45.100 0.096 0.000 0.779 31 G HN 0.608 nan 8.290 nan 0.000 0.539 32 G N -0.049 108.872 108.800 0.201 0.000 2.153 32 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 32 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 32 G C 0.030 175.407 174.900 0.796 0.000 0.994 32 G CA 0.366 45.746 45.100 0.466 0.000 0.698 32 G HN 0.565 nan 8.290 nan 0.000 0.521 33 E N -0.379 120.171 120.200 0.583 0.000 2.227 33 E HA 0.624 4.974 4.350 0.001 0.000 0.282 33 E C 0.028 177.021 176.600 0.654 0.000 1.015 33 E CA -0.569 56.111 56.400 0.467 0.000 0.823 33 E CB 0.798 30.629 29.700 0.218 0.000 1.081 33 E HN 0.565 nan 8.360 nan 0.000 0.396 34 F N -0.050 120.077 119.950 0.295 0.000 2.626 34 F HA 0.604 5.132 4.527 0.002 0.000 0.311 34 F C -1.011 174.862 175.800 0.122 0.000 1.088 34 F CA -1.353 56.741 58.000 0.158 0.000 0.949 34 F CB 1.360 40.293 39.000 -0.112 0.000 1.322 34 F HN 0.119 nan 8.300 nan 0.000 0.461 35 K N 2.534 123.037 120.400 0.171 0.000 2.324 35 K HA 0.567 4.888 4.320 0.001 0.000 0.253 35 K C -1.535 175.167 176.600 0.170 0.000 0.932 35 K CA -0.738 55.617 56.287 0.114 0.000 0.799 35 K CB 1.742 34.305 32.500 0.104 0.000 1.154 35 K HN 0.941 nan 8.250 nan 0.000 0.425 36 L N 5.716 127.043 121.223 0.174 0.000 2.375 36 L HA 0.109 4.450 4.340 0.001 0.000 0.276 36 L C 1.374 178.172 176.870 -0.121 0.000 1.162 36 L CA -0.539 54.339 54.840 0.064 0.000 0.991 36 L CB 0.636 42.733 42.059 0.064 0.000 1.315 36 L HN 0.609 nan 8.230 nan 0.000 0.431 37 V N 0.539 120.408 119.914 -0.076 0.000 2.332 37 V HA -0.221 3.900 4.120 0.001 0.000 0.248 37 V C 0.982 176.932 176.094 -0.240 0.000 1.055 37 V CA 1.769 63.997 62.300 -0.120 0.000 1.038 37 V CB -0.281 31.525 31.823 -0.029 0.000 0.651 37 V HN 0.756 nan 8.190 nan 0.000 0.450 38 D N -1.170 119.108 120.400 -0.203 0.000 2.412 38 D HA 0.493 5.134 4.640 0.001 0.000 0.276 38 D C 0.918 177.080 176.300 -0.231 0.000 1.196 38 D CA 0.376 54.244 54.000 -0.220 0.000 0.905 38 D CB 1.187 41.925 40.800 -0.105 0.000 1.081 38 D HN 0.121 nan 8.370 nan 0.000 0.502 39 A N 3.049 125.605 122.820 -0.440 0.000 1.917 39 A HA -0.198 4.122 4.320 0.001 0.000 0.219 39 A C 1.843 179.354 177.584 -0.121 0.000 1.182 39 A CA 1.258 53.041 52.037 -0.424 0.000 0.633 39 A CB -0.124 18.251 19.000 -1.042 0.000 0.819 39 A HN 0.459 nan 8.150 nan 0.000 0.448 40 E N -0.654 119.492 120.200 -0.090 0.000 2.150 40 E HA -0.161 4.190 4.350 0.001 0.000 0.193 40 E C 1.921 178.554 176.600 0.055 0.000 0.985 40 E CA 1.336 57.761 56.400 0.040 0.000 0.814 40 E CB -0.223 29.493 29.700 0.027 0.000 0.752 40 E HN 0.730 nan 8.360 nan 0.000 0.466 41 E N 0.849 121.060 120.200 0.019 0.000 2.072 41 E HA -0.076 4.274 4.350 0.001 0.000 0.190 41 E C 2.071 178.734 176.600 0.106 0.000 0.982 41 E CA 0.528 56.957 56.400 0.048 0.000 0.803 41 E CB -0.136 29.576 29.700 0.021 0.000 0.755 41 E HN -0.016 nan 8.360 nan 0.000 0.453 42 V N 0.896 120.873 119.914 0.105 0.000 2.407 42 V HA -0.246 3.875 4.120 0.001 0.000 0.248 42 V C 2.351 178.636 176.094 0.319 0.000 1.055 42 V CA 1.803 64.221 62.300 0.196 0.000 1.049 42 V CB -0.909 30.996 31.823 0.136 0.000 0.662 42 V HN 0.421 nan 8.190 nan 0.000 0.455 43 A N 0.115 123.090 122.820 0.259 0.000 1.898 43 A HA -0.228 4.093 4.320 0.001 0.000 0.216 43 A C 2.382 180.101 177.584 0.224 0.000 1.181 43 A CA 1.902 54.118 52.037 0.298 0.000 0.620 43 A CB -0.530 18.633 19.000 0.272 0.000 0.819 43 A HN 0.504 nan 8.150 nan 0.000 0.442 44 R N -0.838 119.753 120.500 0.152 0.000 2.083 44 R HA -0.143 4.198 4.340 0.001 0.000 0.237 44 R C 1.813 178.162 176.300 0.081 0.000 1.137 44 R CA 1.677 57.829 56.100 0.087 0.000 0.951 44 R CB -0.421 29.918 30.300 0.066 0.000 0.851 44 R HN 0.345 nan 8.270 nan 0.000 0.434 45 L N 0.361 121.679 121.223 0.157 0.000 2.042 45 L HA -0.219 4.121 4.340 0.001 0.000 0.210 45 L C 2.147 179.040 176.870 0.038 0.000 1.076 45 L CA 1.720 56.671 54.840 0.184 0.000 0.749 45 L CB -1.436 40.852 42.059 0.380 0.000 0.893 45 L HN 0.454 nan 8.230 nan 0.000 0.432 46 W N 0.356 121.516 121.300 -0.232 0.000 2.355 46 W HA -0.189 4.471 4.660 -0.001 0.000 0.309 46 W C 2.030 178.308 176.519 -0.402 0.000 1.206 46 W CA 1.100 58.028 57.345 -0.695 0.000 1.284 46 W CB -0.236 29.037 29.460 -0.312 0.000 1.145 46 W HN 0.269 nan 8.180 nan 0.000 0.502 47 G N 1.323 109.938 108.800 -0.307 0.000 2.422 47 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 47 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 47 G C 1.538 176.227 174.900 -0.352 0.000 1.146 47 G CA 1.053 45.907 45.100 -0.410 0.000 0.769 47 G HN 0.290 nan 8.290 nan 0.000 0.547 48 L N -0.068 121.021 121.223 -0.225 0.000 2.275 48 L HA 0.026 4.367 4.340 0.001 0.000 0.215 48 L C 2.929 179.675 176.870 -0.207 0.000 1.119 48 L CA 0.267 55.007 54.840 -0.167 0.000 0.790 48 L CB -0.222 41.792 42.059 -0.075 0.000 0.919 48 L HN 0.048 nan 8.230 nan 0.000 0.443 49 R N 0.746 121.057 120.500 -0.315 0.000 2.189 49 R HA -0.063 4.277 4.340 0.001 0.000 0.223 49 R C 1.219 177.327 176.300 -0.320 0.000 1.092 49 R CA 0.983 56.906 56.100 -0.294 0.000 0.989 49 R CB -0.170 29.907 30.300 -0.373 0.000 0.876 49 R HN 0.391 nan 8.270 nan 0.000 0.457 50 K N 0.256 120.410 120.400 -0.411 0.000 2.514 50 K HA 0.073 4.393 4.320 0.001 0.000 0.207 50 K C -0.154 176.302 176.600 -0.239 0.000 1.035 50 K CA -0.220 55.860 56.287 -0.345 0.000 1.113 50 K CB 0.150 32.372 32.500 -0.463 0.000 0.846 50 K HN -0.044 nan 8.250 nan 0.000 0.491 51 N N 2.089 120.672 118.700 -0.195 0.000 2.754 51 N HA -0.158 4.583 4.740 0.001 0.000 0.248 51 N C -1.456 173.974 175.510 -0.134 0.000 1.093 51 N CA 0.875 53.843 53.050 -0.138 0.000 0.699 51 N CB -0.443 37.977 38.487 -0.110 0.000 1.016 51 N HN 0.079 nan 8.380 nan 0.000 0.552 52 K N -0.721 119.582 120.400 -0.162 0.000 2.378 52 K HA 0.421 4.742 4.320 0.001 0.000 0.252 52 K C 1.007 177.539 176.600 -0.114 0.000 0.931 52 K CA -0.084 56.120 56.287 -0.138 0.000 0.794 52 K CB 1.412 33.809 32.500 -0.172 0.000 1.181 52 K HN 0.262 nan 8.250 nan 0.000 0.425 53 T N -2.438 112.069 114.554 -0.077 0.000 3.086 53 T HA -0.034 4.317 4.350 0.001 0.000 0.250 53 T C 0.679 175.355 174.700 -0.039 0.000 1.074 53 T CA 0.060 62.129 62.100 -0.052 0.000 0.988 53 T CB -0.208 68.638 68.868 -0.036 0.000 0.988 53 T HN 0.498 nan 8.240 nan 0.000 0.530 54 N N 0.714 119.384 118.700 -0.050 0.000 2.273 54 N HA 0.209 4.950 4.740 0.001 0.000 0.231 54 N C -0.055 175.440 175.510 -0.025 0.000 1.134 54 N CA -0.547 52.484 53.050 -0.032 0.000 0.856 54 N CB -0.032 38.434 38.487 -0.034 0.000 1.068 54 N HN 0.347 nan 8.380 nan 0.000 0.510 55 M N 2.176 121.757 119.600 -0.031 0.000 2.185 55 M HA 0.285 4.766 4.480 0.001 0.000 0.357 55 M C -0.731 175.609 176.300 0.066 0.000 1.260 55 M CA -0.496 54.804 55.300 0.000 0.000 1.124 55 M CB 0.533 33.115 32.600 -0.031 0.000 1.600 55 M HN 0.343 nan 8.290 nan 0.000 0.467 56 N N 3.135 121.890 118.700 0.092 0.000 2.701 56 N HA 0.237 4.978 4.740 0.001 0.000 0.290 56 N C -0.197 175.434 175.510 0.201 0.000 1.338 56 N CA -0.693 52.438 53.050 0.135 0.000 0.799 56 N CB -0.077 38.472 38.487 0.103 0.000 1.491 56 N HN 0.612 nan 8.380 nan 0.000 0.540 57 Y N -0.231 120.128 120.300 0.099 0.000 2.293 57 Y HA -0.066 4.485 4.550 0.001 0.000 0.291 57 Y C 1.681 177.651 175.900 0.116 0.000 1.137 57 Y CA 1.757 59.932 58.100 0.125 0.000 1.202 57 Y CB -0.413 38.140 38.460 0.156 0.000 0.990 57 Y HN 0.849 nan 8.280 nan 0.000 0.537 58 D N -0.431 119.967 120.400 -0.003 0.000 2.117 58 D HA -0.185 4.455 4.640 0.001 0.000 0.197 58 D C 1.908 178.137 176.300 -0.118 0.000 0.987 58 D CA 1.750 55.688 54.000 -0.104 0.000 0.829 58 D CB 0.018 40.813 40.800 -0.009 0.000 0.961 58 D HN 0.329 nan 8.370 nan 0.000 0.460 59 K N -0.333 120.042 120.400 -0.043 0.000 2.137 59 K HA 0.028 4.348 4.320 0.001 0.000 0.202 59 K C 2.229 178.818 176.600 -0.018 0.000 1.052 59 K CA 0.449 56.719 56.287 -0.028 0.000 0.961 59 K CB -0.114 32.389 32.500 0.005 0.000 0.741 59 K HN 0.221 nan 8.250 nan 0.000 0.452 60 L N 1.453 122.695 121.223 0.033 0.000 2.056 60 L HA -0.190 4.150 4.340 0.001 0.000 0.207 60 L C 2.423 179.232 176.870 -0.101 0.000 1.078 60 L CA 1.605 56.484 54.840 0.065 0.000 0.749 60 L CB -0.350 41.831 42.059 0.204 0.000 0.901 60 L HN 0.185 nan 8.230 nan 0.000 0.433 61 S N -0.403 115.129 115.700 -0.280 0.000 2.382 61 S HA -0.274 4.197 4.470 0.001 0.000 0.228 61 S C 2.094 176.564 174.600 -0.216 0.000 1.027 61 S CA 1.169 59.158 58.200 -0.352 0.000 0.991 61 S CB -0.514 62.247 63.200 -0.732 0.000 0.823 61 S HN 0.466 nan 8.310 nan 0.000 0.469 62 R N 2.256 122.645 120.500 -0.186 0.000 2.092 62 R HA 0.185 4.526 4.340 0.001 0.000 0.231 62 R C 2.362 178.565 176.300 -0.162 0.000 1.119 62 R CA 1.540 57.550 56.100 -0.150 0.000 0.970 62 R CB -1.275 28.959 30.300 -0.109 0.000 0.864 62 R HN 0.471 nan 8.270 nan 0.000 0.440 63 A N 0.550 123.274 122.820 -0.160 0.000 1.902 63 A HA -0.105 4.216 4.320 0.001 0.000 0.217 63 A C 2.222 179.611 177.584 -0.325 0.000 1.181 63 A CA 1.541 53.447 52.037 -0.217 0.000 0.623 63 A CB -0.637 18.268 19.000 -0.158 0.000 0.818 63 A HN 0.366 nan 8.150 nan 0.000 0.443 64 L N -1.222 119.844 121.223 -0.263 0.000 2.083 64 L HA -0.167 4.174 4.340 0.001 0.000 0.209 64 L C 2.832 179.506 176.870 -0.326 0.000 1.083 64 L CA 1.232 55.969 54.840 -0.172 0.000 0.752 64 L CB -0.468 41.459 42.059 -0.219 0.000 0.899 64 L HN 0.366 nan 8.230 nan 0.000 0.433 65 R N -0.794 119.388 120.500 -0.530 0.000 2.115 65 R HA -0.206 4.134 4.340 0.001 0.000 0.230 65 R C 2.286 178.191 176.300 -0.658 0.000 1.111 65 R CA 1.511 56.945 56.100 -1.110 0.000 0.976 65 R CB -0.464 29.502 30.300 -0.556 0.000 0.870 65 R HN 0.346 nan 8.270 nan 0.000 0.445 66 Y N -0.013 120.042 120.300 -0.410 0.000 2.403 66 Y HA -0.231 4.320 4.550 0.000 0.000 0.291 66 Y C 1.295 177.155 175.900 -0.067 0.000 1.143 66 Y CA 1.198 59.163 58.100 -0.225 0.000 1.257 66 Y CB -0.120 38.194 38.460 -0.244 0.000 0.984 66 Y HN -0.012 nan 8.280 nan 0.000 0.550 67 Y N -1.012 119.161 120.300 -0.212 0.000 2.457 67 Y HA -0.131 4.419 4.550 0.001 0.000 0.292 67 Y C 1.900 177.819 175.900 0.031 0.000 1.125 67 Y CA 0.178 58.196 58.100 -0.137 0.000 1.254 67 Y CB -0.999 37.497 38.460 0.060 0.000 1.012 67 Y HN 0.195 nan 8.280 nan 0.000 0.555 68 Y N 0.808 121.162 120.300 0.091 0.000 2.081 68 Y HA -0.275 4.276 4.550 0.000 0.000 0.280 68 Y C 2.359 178.259 175.900 -0.000 0.000 1.163 68 Y CA 1.257 59.387 58.100 0.050 0.000 1.135 68 Y CB -1.278 37.211 38.460 0.049 0.000 0.970 68 Y HN 0.331 nan 8.280 nan 0.000 0.498 69 D N -0.425 120.053 120.400 0.130 0.000 2.347 69 D HA -0.111 4.530 4.640 0.001 0.000 0.215 69 D C 1.052 177.350 176.300 -0.004 0.000 0.976 69 D CA 0.685 54.711 54.000 0.044 0.000 0.884 69 D CB -0.113 40.695 40.800 0.014 0.000 0.915 69 D HN 0.207 nan 8.370 nan 0.000 0.526 70 K N 0.516 120.898 120.400 -0.030 0.000 2.444 70 K HA 0.026 4.346 4.320 0.001 0.000 0.193 70 K C 0.230 176.815 176.600 -0.026 0.000 1.024 70 K CA -0.173 56.088 56.287 -0.045 0.000 1.077 70 K CB -0.277 32.180 32.500 -0.071 0.000 0.833 70 K HN 0.085 nan 8.250 nan 0.000 0.517 71 N N 0.854 119.558 118.700 0.007 0.000 2.721 71 N HA -0.224 4.517 4.740 0.001 0.000 0.249 71 N C 0.597 176.079 175.510 -0.046 0.000 1.072 71 N CA 0.707 53.755 53.050 -0.003 0.000 0.710 71 N CB -1.546 36.933 38.487 -0.014 0.000 0.993 71 N HN 0.337 nan 8.380 nan 0.000 0.547 72 I N -0.646 119.879 120.570 -0.075 0.000 2.947 72 I HA 0.188 4.359 4.170 0.001 0.000 0.263 72 I C 0.926 176.979 176.117 -0.107 0.000 1.130 72 I CA 0.751 61.917 61.300 -0.222 0.000 1.448 72 I CB 0.304 37.987 38.000 -0.528 0.000 1.222 72 I HN 0.027 nan 8.210 nan 0.000 0.453 73 I N 0.366 120.947 120.570 0.018 0.000 2.769 73 I HA 0.392 4.562 4.170 0.001 0.000 0.298 73 I C -0.904 175.363 176.117 0.250 0.000 1.128 73 I CA -0.832 60.547 61.300 0.131 0.000 1.031 73 I CB 2.213 40.309 38.000 0.159 0.000 1.235 73 I HN -0.038 nan 8.210 nan 0.000 0.423 74 R N 2.770 123.353 120.500 0.138 0.000 2.837 74 R HA 0.509 4.850 4.340 0.001 0.000 0.271 74 R C -0.963 175.287 176.300 -0.083 0.000 0.993 74 R CA -1.260 54.790 56.100 -0.082 0.000 0.931 74 R CB 1.672 31.898 30.300 -0.124 0.000 1.206 74 R HN 0.363 nan 8.270 nan 0.000 0.474 75 K N 0.192 120.378 120.400 -0.357 0.000 2.185 75 K HA 0.290 4.610 4.320 0.001 0.000 0.271 75 K C -0.717 175.706 176.600 -0.295 0.000 1.013 75 K CA -0.254 55.830 56.287 -0.338 0.000 0.943 75 K CB 0.973 33.258 32.500 -0.360 0.000 0.998 75 K HN 0.288 nan 8.250 nan 0.000 0.468 76 V N 4.283 124.002 119.914 -0.324 0.000 2.270 76 V HA 0.158 4.279 4.120 0.001 0.000 0.263 76 V C -0.434 175.533 176.094 -0.211 0.000 1.066 76 V CA -0.546 61.624 62.300 -0.216 0.000 0.857 76 V CB 0.484 32.197 31.823 -0.183 0.000 1.099 76 V HN 0.836 nan 8.190 nan 0.000 0.476 77 S N 3.463 119.058 115.700 -0.175 0.000 2.558 77 S HA 0.336 4.807 4.470 0.001 0.000 0.293 77 S C 1.398 175.926 174.600 -0.119 0.000 1.292 77 S CA 0.896 59.008 58.200 -0.146 0.000 1.063 77 S CB 0.591 63.721 63.200 -0.116 0.000 0.831 77 S HN 1.418 nan 8.310 nan 0.000 0.499 78 G N 2.501 111.231 108.800 -0.116 0.000 2.176 78 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 78 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 78 G C -0.231 174.612 174.900 -0.095 0.000 0.979 78 G CA -0.115 44.930 45.100 -0.091 0.000 0.641 78 G HN 0.653 nan 8.290 nan 0.000 0.530 79 Q N 0.233 119.957 119.800 -0.127 0.000 2.292 79 Q HA 0.396 4.737 4.340 0.001 0.000 0.270 79 Q C -0.402 175.494 176.000 -0.174 0.000 1.024 79 Q CA -0.779 54.955 55.803 -0.115 0.000 0.768 79 Q CB 1.813 30.497 28.738 -0.089 0.000 1.250 79 Q HN 0.311 nan 8.270 nan 0.000 0.447 80 K N 1.794 122.092 120.400 -0.170 0.000 2.451 80 K HA 0.066 4.386 4.320 0.001 0.000 0.280 80 K C -0.393 176.086 176.600 -0.202 0.000 1.020 80 K CA 0.219 56.288 56.287 -0.362 0.000 1.008 80 K CB 0.186 32.457 32.500 -0.382 0.000 0.917 80 K HN 0.554 nan 8.250 nan 0.000 0.478 81 F N -0.976 118.941 119.950 -0.054 0.000 2.973 81 F HA -0.245 4.283 4.527 0.002 0.000 0.299 81 F C 0.143 175.907 175.800 -0.060 0.000 0.737 81 F CA 0.091 58.094 58.000 0.006 0.000 1.151 81 F CB -2.049 36.919 39.000 -0.053 0.000 1.440 81 F HN 0.207 nan 8.300 nan 0.000 0.367 82 V N 0.456 120.267 119.914 -0.171 0.000 2.394 82 V HA 0.533 4.654 4.120 0.001 0.000 0.282 82 V C 0.105 175.840 176.094 -0.600 0.000 1.031 82 V CA -0.703 61.440 62.300 -0.263 0.000 0.881 82 V CB 1.345 33.065 31.823 -0.171 0.000 0.982 82 V HN 0.145 nan 8.190 nan 0.000 0.451 83 Y N 2.448 122.365 120.300 -0.638 0.000 2.693 83 Y HA 0.680 5.231 4.550 0.001 0.000 0.331 83 Y C 0.077 175.625 175.900 -0.587 0.000 1.092 83 Y CA -1.211 56.510 58.100 -0.632 0.000 1.131 83 Y CB 1.863 39.896 38.460 -0.712 0.000 1.318 83 Y HN 0.449 nan 8.280 nan 0.000 0.510 84 K N 1.129 121.487 120.400 -0.070 0.000 2.565 84 K HA 0.436 4.757 4.320 0.001 0.000 0.249 84 K C -2.081 174.642 176.600 0.204 0.000 0.958 84 K CA -0.480 55.880 56.287 0.121 0.000 0.806 84 K CB 0.815 33.363 32.500 0.080 0.000 1.194 84 K HN 0.492 nan 8.250 nan 0.000 0.434 85 F N 3.877 124.071 119.950 0.406 0.000 2.472 85 F HA 0.022 4.550 4.527 0.001 0.000 0.364 85 F C 1.602 177.481 175.800 0.132 0.000 1.090 85 F CA -0.164 57.982 58.000 0.243 0.000 1.188 85 F CB 1.405 40.544 39.000 0.232 0.000 1.105 85 F HN 0.409 nan 8.300 nan 0.000 0.536 86 V N 0.565 120.605 119.914 0.210 0.000 2.719 86 V HA 0.023 4.144 4.120 0.001 0.000 0.252 86 V C 0.738 176.889 176.094 0.095 0.000 1.065 86 V CA 1.028 63.398 62.300 0.118 0.000 1.086 86 V CB -0.216 31.636 31.823 0.048 0.000 0.700 86 V HN 0.534 nan 8.190 nan 0.000 0.467 87 S N 0.853 116.594 115.700 0.070 0.000 2.438 87 S HA 0.425 4.895 4.470 0.001 0.000 0.293 87 S C -0.718 173.924 174.600 0.071 0.000 1.141 87 S CA -0.349 57.867 58.200 0.028 0.000 1.080 87 S CB 0.504 63.652 63.200 -0.087 0.000 0.978 87 S HN 0.571 nan 8.310 nan 0.000 0.479 88 Y N 7.117 127.397 120.300 -0.033 0.000 2.916 88 Y HA -0.011 4.540 4.550 0.002 0.000 0.344 88 Y C -1.486 174.361 175.900 -0.088 0.000 1.282 88 Y CA -1.120 56.950 58.100 -0.049 0.000 1.604 88 Y CB 0.050 38.478 38.460 -0.053 0.000 1.207 88 Y HN 0.484 nan 8.280 nan 0.000 0.561 89 P HA 0.270 nan 4.420 nan 0.000 0.333 89 P C -0.681 176.144 177.300 -0.792 0.000 1.370 89 P CA -0.131 62.623 63.100 -0.576 0.000 0.851 89 P CB 0.556 32.005 31.700 -0.418 0.000 2.082 90 E N 0.000 119.910 120.200 -0.484 0.000 2.725 90 E HA 0.000 4.351 4.350 0.001 0.000 0.291 90 E CA 0.000 56.179 56.400 -0.368 0.000 0.976 90 E CB 0.000 29.435 29.700 -0.441 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440