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 2ebb_1_A DATA FIRST_RESID 3 DATA SEQUENCE MRLTEEEVQA LLEKADGWKL ADERWIVKKY RFQDYLQGIE FVRRIAAISE DATA SEQUENCE NANHHPFISI DYKLITVKLS SWRAKGLTKL DFDLAKQYDE VYNQMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.275 176.300 -0.042 0.000 1.140 3 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 3 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 4 R N 2.524 123.001 120.500 -0.039 0.000 2.442 4 R HA 0.723 5.064 4.340 0.001 0.000 0.291 4 R C -0.540 175.751 176.300 -0.015 0.000 1.069 4 R CA -0.295 55.788 56.100 -0.029 0.000 1.022 4 R CB 0.323 30.607 30.300 -0.028 0.000 0.976 4 R HN 0.861 nan 8.270 nan 0.000 0.443 5 L N 3.678 124.901 121.223 0.001 0.000 2.426 5 L HA 0.145 4.485 4.340 0.001 0.000 0.271 5 L C 1.079 177.952 176.870 0.005 0.000 1.169 5 L CA -0.234 54.609 54.840 0.004 0.000 0.836 5 L CB 1.112 43.190 42.059 0.032 0.000 1.112 5 L HN 0.809 nan 8.230 nan 0.000 0.465 6 T N -2.090 112.460 114.554 -0.007 0.000 2.788 6 T HA 0.063 4.414 4.350 0.001 0.000 0.287 6 T C 0.960 175.662 174.700 0.004 0.000 1.007 6 T CA -0.462 61.636 62.100 -0.003 0.000 1.005 6 T CB 1.138 70.000 68.868 -0.010 0.000 1.012 6 T HN 0.767 nan 8.240 nan 0.000 0.530 7 E N 0.354 120.560 120.200 0.010 0.000 2.070 7 E HA -0.252 4.099 4.350 0.001 0.000 0.197 7 E C 1.779 178.382 176.600 0.005 0.000 1.004 7 E CA 1.710 58.120 56.400 0.017 0.000 0.805 7 E CB -0.143 29.568 29.700 0.018 0.000 0.744 7 E HN 0.780 nan 8.360 nan 0.000 0.451 8 E N 0.705 120.901 120.200 -0.007 0.000 2.077 8 E HA -0.176 4.174 4.350 0.001 0.000 0.193 8 E C 1.932 178.507 176.600 -0.042 0.000 0.989 8 E CA 1.499 57.887 56.400 -0.020 0.000 0.800 8 E CB -0.076 29.611 29.700 -0.020 0.000 0.746 8 E HN 0.405 nan 8.360 nan 0.000 0.452 9 E N 0.011 120.181 120.200 -0.050 0.000 2.106 9 E HA -0.123 4.227 4.350 0.001 0.000 0.192 9 E C 2.066 178.583 176.600 -0.139 0.000 0.984 9 E CA 1.005 57.351 56.400 -0.090 0.000 0.806 9 E CB 0.017 29.672 29.700 -0.076 0.000 0.750 9 E HN 0.064 nan 8.360 nan 0.000 0.458 10 V N 1.537 121.410 119.914 -0.069 0.000 2.307 10 V HA -0.282 3.838 4.120 0.001 0.000 0.245 10 V C 2.266 178.324 176.094 -0.060 0.000 1.045 10 V CA 1.814 64.093 62.300 -0.035 0.000 1.024 10 V CB -0.471 31.413 31.823 0.102 0.000 0.651 10 V HN 0.262 nan 8.190 nan 0.000 0.449 11 Q N -0.301 119.484 119.800 -0.025 0.000 2.124 11 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 11 Q C 2.409 178.374 176.000 -0.058 0.000 0.977 11 Q CA 1.750 57.545 55.803 -0.013 0.000 0.850 11 Q CB -0.392 28.345 28.738 -0.000 0.000 0.901 11 Q HN 0.684 nan 8.270 nan 0.000 0.429 12 A N 0.826 123.586 122.820 -0.101 0.000 1.898 12 A HA -0.139 4.181 4.320 0.001 0.000 0.216 12 A C 2.053 179.524 177.584 -0.188 0.000 1.181 12 A CA 1.034 52.999 52.037 -0.119 0.000 0.620 12 A CB -0.580 18.351 19.000 -0.116 0.000 0.819 12 A HN 0.273 nan 8.150 nan 0.000 0.442 13 L N -0.836 120.173 121.223 -0.356 0.000 2.109 13 L HA -0.090 4.251 4.340 0.001 0.000 0.207 13 L C 2.507 179.145 176.870 -0.387 0.000 1.086 13 L CA 0.726 55.208 54.840 -0.596 0.000 0.760 13 L CB -0.351 40.860 42.059 -1.413 0.000 0.910 13 L HN 0.364 nan 8.230 nan 0.000 0.437 14 L N -0.401 120.708 121.223 -0.190 0.000 2.141 14 L HA -0.218 4.122 4.340 0.001 0.000 0.209 14 L C 2.501 179.424 176.870 0.088 0.000 1.094 14 L CA 1.102 56.016 54.840 0.123 0.000 0.763 14 L CB -0.289 41.889 42.059 0.200 0.000 0.908 14 L HN 0.329 nan 8.230 nan 0.000 0.437 15 E N 0.291 120.502 120.200 0.018 0.000 2.265 15 E HA -0.203 4.148 4.350 0.001 0.000 0.196 15 E C 1.419 178.039 176.600 0.033 0.000 0.996 15 E CA 0.876 57.292 56.400 0.027 0.000 0.832 15 E CB 0.264 29.965 29.700 0.002 0.000 0.756 15 E HN 0.403 nan 8.360 nan 0.000 0.491 16 K N -0.626 119.784 120.400 0.017 0.000 2.372 16 K HA 0.205 4.526 4.320 0.001 0.000 0.200 16 K C -0.232 176.419 176.600 0.087 0.000 1.022 16 K CA 0.025 56.330 56.287 0.030 0.000 1.125 16 K CB 1.290 33.782 32.500 -0.013 0.000 0.855 16 K HN -0.082 nan 8.250 nan 0.000 0.524 17 A N 2.220 125.129 122.820 0.149 0.000 2.801 17 A HA 0.165 4.485 4.320 0.001 0.000 0.344 17 A C -0.887 176.888 177.584 0.319 0.000 1.322 17 A CA -0.706 51.494 52.037 0.272 0.000 0.913 17 A CB 0.068 19.272 19.000 0.340 0.000 1.140 17 A HN 0.051 nan 8.150 nan 0.000 0.487 18 D N 1.038 121.570 120.400 0.221 0.000 2.488 18 D HA 0.320 4.960 4.640 0.001 0.000 0.238 18 D C 1.426 177.783 176.300 0.095 0.000 1.138 18 D CA 2.128 56.210 54.000 0.137 0.000 0.873 18 D CB 1.025 41.876 40.800 0.085 0.000 1.183 18 D HN 0.927 nan 8.370 nan 0.000 0.458 19 G N 2.025 110.813 108.800 -0.020 0.000 2.284 19 G HA2 -0.276 3.684 3.960 0.001 0.000 0.247 19 G HA3 -0.276 3.684 3.960 0.001 0.000 0.247 19 G C -0.131 174.578 174.900 -0.319 0.000 1.012 19 G CA -0.189 44.770 45.100 -0.234 0.000 0.618 19 G HN 0.480 nan 8.290 nan 0.000 0.521 20 W N 2.241 123.536 121.300 -0.009 0.000 2.351 20 W HA 0.720 5.381 4.660 0.001 0.000 0.311 20 W C 0.285 176.836 176.519 0.053 0.000 1.168 20 W CA -0.542 56.820 57.345 0.028 0.000 1.200 20 W CB 1.080 30.588 29.460 0.080 0.000 1.221 20 W HN -0.156 nan 8.180 nan 0.000 0.519 21 K N 3.735 124.286 120.400 0.251 0.000 2.371 21 K HA 0.421 4.741 4.320 0.001 0.000 0.251 21 K C -1.082 175.646 176.600 0.215 0.000 0.934 21 K CA -1.451 54.946 56.287 0.184 0.000 0.798 21 K CB 2.181 34.733 32.500 0.086 0.000 1.204 21 K HN 0.389 nan 8.250 nan 0.000 0.427 22 L N 1.924 123.260 121.223 0.189 0.000 2.416 22 L HA 0.410 4.751 4.340 0.001 0.000 0.272 22 L C -0.517 176.449 176.870 0.160 0.000 1.161 22 L CA 0.575 55.528 54.840 0.187 0.000 0.845 22 L CB 0.451 42.605 42.059 0.159 0.000 1.119 22 L HN 0.825 nan 8.230 nan 0.000 0.464 23 A N 3.062 125.997 122.820 0.191 0.000 2.587 23 A HA 0.557 4.877 4.320 0.001 0.000 0.293 23 A C -0.456 177.233 177.584 0.175 0.000 1.087 23 A CA -0.304 51.820 52.037 0.144 0.000 0.692 23 A CB 0.895 19.960 19.000 0.108 0.000 1.291 23 A HN 0.788 nan 8.150 nan 0.000 0.407 24 D N 1.132 121.588 120.400 0.093 0.000 2.737 24 D HA -0.212 4.428 4.640 0.001 0.000 0.233 24 D C 0.729 177.149 176.300 0.199 0.000 1.155 24 D CA 1.706 55.762 54.000 0.093 0.000 0.667 24 D CB -1.006 39.777 40.800 -0.029 0.000 1.060 24 D HN 0.862 nan 8.370 nan 0.000 0.427 25 E N -2.311 117.985 120.200 0.161 0.000 5.006 25 E HA -0.376 3.975 4.350 0.001 0.000 0.214 25 E C 1.234 177.933 176.600 0.165 0.000 0.970 25 E CA 1.951 58.439 56.400 0.147 0.000 1.705 25 E CB -0.811 28.960 29.700 0.118 0.000 1.789 25 E HN 0.728 nan 8.360 nan 0.000 0.384 26 R N -0.794 119.853 120.500 0.246 0.000 2.582 26 R HA 0.351 4.691 4.340 0.001 0.000 0.453 26 R C -0.940 175.363 176.300 0.005 0.000 0.969 26 R CA -0.416 55.755 56.100 0.118 0.000 1.113 26 R CB 0.114 30.436 30.300 0.038 0.000 1.507 26 R HN -0.026 nan 8.270 nan 0.000 0.587 27 W N 1.797 123.133 121.300 0.060 0.000 2.864 27 W HA 0.576 5.236 4.660 0.000 0.000 0.343 27 W C -0.149 176.419 176.519 0.082 0.000 1.109 27 W CA -1.083 56.302 57.345 0.066 0.000 1.192 27 W CB 1.342 30.846 29.460 0.074 0.000 1.426 27 W HN 0.051 nan 8.180 nan 0.000 0.529 28 I N 0.556 121.311 120.570 0.308 0.000 2.441 28 I HA 0.838 5.008 4.170 0.001 0.000 0.295 28 I C -1.000 175.456 176.117 0.564 0.000 0.994 28 I CA -1.194 60.300 61.300 0.322 0.000 1.144 28 I CB 1.397 39.422 38.000 0.041 0.000 1.314 28 I HN 0.035 nan 8.210 nan 0.000 0.445 29 V N 5.006 125.217 119.914 0.496 0.000 2.656 29 V HA 0.576 4.697 4.120 0.001 0.000 0.307 29 V C -0.331 175.738 176.094 -0.041 0.000 1.051 29 V CA -0.616 61.876 62.300 0.320 0.000 0.893 29 V CB 1.971 33.898 31.823 0.174 0.000 0.999 29 V HN 0.851 nan 8.190 nan 0.000 0.426 30 K N 2.947 123.086 120.400 -0.435 0.000 2.464 30 K HA 0.611 4.932 4.320 0.001 0.000 0.253 30 K C -1.235 174.990 176.600 -0.624 0.000 0.933 30 K CA -0.814 54.923 56.287 -0.916 0.000 0.801 30 K CB 2.157 33.361 32.500 -2.160 0.000 1.271 30 K HN 0.636 nan 8.250 nan 0.000 0.430 31 K N 3.107 123.140 120.400 -0.612 0.000 2.235 31 K HA 0.278 4.599 4.320 0.001 0.000 0.266 31 K C -1.429 174.808 176.600 -0.605 0.000 0.980 31 K CA -0.686 55.365 56.287 -0.393 0.000 0.849 31 K CB 1.166 33.529 32.500 -0.228 0.000 1.098 31 K HN 0.409 nan 8.250 nan 0.000 0.445 32 Y N 1.697 121.804 120.300 -0.321 0.000 2.334 32 Y HA 0.300 4.851 4.550 0.001 0.000 0.336 32 Y C 0.262 175.931 175.900 -0.384 0.000 0.960 32 Y CA -0.762 56.973 58.100 -0.608 0.000 1.164 32 Y CB 1.447 39.468 38.460 -0.733 0.000 1.155 32 Y HN 0.400 nan 8.280 nan 0.000 0.478 33 R N 3.215 123.532 120.500 -0.305 0.000 2.474 33 R HA 0.647 4.987 4.340 0.001 0.000 0.295 33 R C -1.712 174.369 176.300 -0.365 0.000 0.980 33 R CA -0.340 55.664 56.100 -0.161 0.000 0.934 33 R CB 0.715 30.955 30.300 -0.099 0.000 1.101 33 R HN 0.557 nan 8.270 nan 0.000 0.469 34 F N 0.937 120.902 119.950 0.025 0.000 2.579 34 F HA 0.285 4.813 4.527 0.002 0.000 0.324 34 F C 1.065 176.836 175.800 -0.048 0.000 1.058 34 F CA -0.712 57.285 58.000 -0.006 0.000 0.944 34 F CB 2.143 41.126 39.000 -0.027 0.000 1.245 34 F HN 0.423 nan 8.300 nan 0.000 0.477 35 Q N 0.096 119.970 119.800 0.123 0.000 2.376 35 Q HA 0.030 4.370 4.340 0.001 0.000 0.206 35 Q C -0.416 175.611 176.000 0.045 0.000 0.921 35 Q CA 0.769 56.599 55.803 0.045 0.000 0.911 35 Q CB 0.332 29.084 28.738 0.022 0.000 1.032 35 Q HN 0.564 nan 8.270 nan 0.000 0.510 36 D N -0.857 119.596 120.400 0.089 0.000 2.502 36 D HA 0.022 4.662 4.640 0.001 0.000 0.249 36 D C 0.087 176.415 176.300 0.046 0.000 1.092 36 D CA -0.575 53.461 54.000 0.060 0.000 0.839 36 D CB 1.252 42.081 40.800 0.049 0.000 1.264 36 D HN -0.109 nan 8.370 nan 0.000 0.511 37 Y N 4.287 124.535 120.300 -0.088 0.000 2.114 37 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 37 Y C 1.774 177.623 175.900 -0.086 0.000 1.165 37 Y CA 1.740 59.784 58.100 -0.092 0.000 1.148 37 Y CB -0.106 38.366 38.460 0.021 0.000 0.972 37 Y HN 0.521 nan 8.280 nan 0.000 0.504 38 L N -0.061 121.088 121.223 -0.122 0.000 2.275 38 L HA -0.195 4.145 4.340 0.001 0.000 0.215 38 L C 2.408 179.124 176.870 -0.257 0.000 1.119 38 L CA 0.801 55.504 54.840 -0.228 0.000 0.790 38 L CB -0.518 41.505 42.059 -0.060 0.000 0.919 38 L HN 0.279 nan 8.230 nan 0.000 0.443 39 Q N -0.051 119.616 119.800 -0.222 0.000 2.123 39 Q HA -0.077 4.263 4.340 0.001 0.000 0.199 39 Q C 2.301 177.914 176.000 -0.645 0.000 0.966 39 Q CA 1.504 57.158 55.803 -0.249 0.000 0.845 39 Q CB -0.361 28.344 28.738 -0.055 0.000 0.907 39 Q HN 0.536 nan 8.270 nan 0.000 0.439 40 G N 1.159 109.412 108.800 -0.910 0.000 2.422 40 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 40 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 40 G C 1.456 175.963 174.900 -0.655 0.000 1.146 40 G CA 0.396 44.686 45.100 -1.350 0.000 0.769 40 G HN 0.222 nan 8.290 nan 0.000 0.547 41 I N 1.196 121.448 120.570 -0.529 0.000 2.252 41 I HA -0.093 4.077 4.170 0.001 0.000 0.245 41 I C 2.542 178.505 176.117 -0.257 0.000 1.102 41 I CA 1.382 62.459 61.300 -0.372 0.000 1.385 41 I CB -0.950 36.816 38.000 -0.389 0.000 1.064 41 I HN 0.246 nan 8.210 nan 0.000 0.414 42 E N 1.334 121.392 120.200 -0.236 0.000 2.110 42 E HA -0.269 4.081 4.350 0.001 0.000 0.193 42 E C 2.161 178.702 176.600 -0.099 0.000 0.988 42 E CA 1.275 57.591 56.400 -0.141 0.000 0.804 42 E CB -0.583 29.055 29.700 -0.103 0.000 0.745 42 E HN 0.354 nan 8.360 nan 0.000 0.458 43 F N 0.163 119.936 119.950 -0.295 0.000 2.102 43 F HA -0.153 4.375 4.527 0.002 0.000 0.298 43 F C 1.993 177.677 175.800 -0.194 0.000 1.105 43 F CA 1.449 59.328 58.000 -0.203 0.000 1.239 43 F CB -0.598 38.268 39.000 -0.223 0.000 0.991 43 F HN -0.041 nan 8.300 nan 0.000 0.474 44 V N 1.260 120.998 119.914 -0.294 0.000 2.332 44 V HA -0.312 3.809 4.120 0.001 0.000 0.248 44 V C 2.670 178.580 176.094 -0.307 0.000 1.055 44 V CA 2.301 64.386 62.300 -0.359 0.000 1.038 44 V CB -0.832 30.862 31.823 -0.214 0.000 0.651 44 V HN 0.352 nan 8.190 nan 0.000 0.450 45 R N -0.092 120.278 120.500 -0.217 0.000 2.091 45 R HA -0.173 4.167 4.340 0.001 0.000 0.238 45 R C 2.563 178.769 176.300 -0.158 0.000 1.136 45 R CA 1.729 57.736 56.100 -0.156 0.000 0.959 45 R CB -0.160 30.071 30.300 -0.115 0.000 0.856 45 R HN 0.454 nan 8.270 nan 0.000 0.437 46 R N 0.423 120.815 120.500 -0.181 0.000 2.066 46 R HA -0.087 4.253 4.340 0.001 0.000 0.232 46 R C 2.457 178.641 176.300 -0.193 0.000 1.131 46 R CA 1.812 57.824 56.100 -0.146 0.000 0.955 46 R CB -0.488 29.758 30.300 -0.091 0.000 0.851 46 R HN 0.437 nan 8.270 nan 0.000 0.432 47 I N -2.154 118.175 120.570 -0.401 0.000 2.676 47 I HA 0.034 4.204 4.170 0.001 0.000 0.259 47 I C 2.227 178.189 176.117 -0.259 0.000 1.194 47 I CA 1.210 62.257 61.300 -0.421 0.000 1.473 47 I CB -0.312 37.077 38.000 -1.019 0.000 1.096 47 I HN -0.058 nan 8.210 nan 0.000 0.443 48 A N 1.741 124.423 122.820 -0.230 0.000 1.898 48 A HA 0.083 4.403 4.320 0.001 0.000 0.216 48 A C 2.603 180.164 177.584 -0.039 0.000 1.181 48 A CA 1.625 53.597 52.037 -0.108 0.000 0.620 48 A CB -0.904 18.037 19.000 -0.099 0.000 0.819 48 A HN 0.559 nan 8.150 nan 0.000 0.442 49 A N 0.126 122.916 122.820 -0.049 0.000 1.902 49 A HA -0.103 4.218 4.320 0.001 0.000 0.217 49 A C 2.109 179.693 177.584 0.001 0.000 1.181 49 A CA 1.563 53.590 52.037 -0.017 0.000 0.623 49 A CB -0.642 18.344 19.000 -0.023 0.000 0.818 49 A HN 0.495 nan 8.150 nan 0.000 0.443 50 I N -0.103 120.475 120.570 0.012 0.000 2.226 50 I HA -0.237 3.933 4.170 0.001 0.000 0.245 50 I C 2.641 178.788 176.117 0.051 0.000 1.100 50 I CA 1.493 62.823 61.300 0.050 0.000 1.374 50 I CB -0.290 37.782 38.000 0.120 0.000 1.057 50 I HN 0.239 nan 8.210 nan 0.000 0.413 51 S N 0.176 115.914 115.700 0.062 0.000 2.368 51 S HA -0.213 4.258 4.470 0.001 0.000 0.224 51 S C 1.907 176.404 174.600 -0.173 0.000 1.029 51 S CA 1.415 59.616 58.200 0.002 0.000 0.988 51 S CB -0.250 62.970 63.200 0.034 0.000 0.838 51 S HN 0.396 nan 8.310 nan 0.000 0.462 52 E N 2.368 122.515 120.200 -0.088 0.000 2.110 52 E HA -0.139 4.212 4.350 0.001 0.000 0.193 52 E C 1.702 178.294 176.600 -0.014 0.000 0.988 52 E CA 1.359 57.744 56.400 -0.026 0.000 0.804 52 E CB -0.543 29.207 29.700 0.083 0.000 0.745 52 E HN 0.479 nan 8.360 nan 0.000 0.458 53 N N -0.595 118.101 118.700 -0.008 0.000 2.309 53 N HA -0.066 4.674 4.740 0.001 0.000 0.182 53 N C 1.216 176.720 175.510 -0.009 0.000 1.018 53 N CA 1.307 54.358 53.050 0.001 0.000 0.876 53 N CB -0.178 38.311 38.487 0.003 0.000 0.972 53 N HN 0.204 nan 8.380 nan 0.000 0.434 54 A N -0.160 122.644 122.820 -0.028 0.000 2.251 54 A HA 0.176 4.496 4.320 0.001 0.000 0.209 54 A C 0.305 177.886 177.584 -0.005 0.000 1.187 54 A CA 0.092 52.114 52.037 -0.025 0.000 0.823 54 A CB -0.656 18.321 19.000 -0.037 0.000 0.846 54 A HN 0.524 nan 8.150 nan 0.000 0.486 55 N N 0.052 118.729 118.700 -0.038 0.000 2.727 55 N HA -0.200 4.541 4.740 0.001 0.000 0.249 55 N C -0.344 175.188 175.510 0.036 0.000 1.048 55 N CA 0.961 54.019 53.050 0.014 0.000 0.714 55 N CB -1.244 37.292 38.487 0.082 0.000 0.959 55 N HN 0.688 nan 8.380 nan 0.000 0.544 56 H N 0.285 119.185 119.070 -0.284 0.000 3.240 56 H HA 0.211 4.768 4.556 0.001 0.000 0.326 56 H C -1.170 174.033 175.328 -0.209 0.000 1.015 56 H CA -0.529 55.450 56.048 -0.116 0.000 1.504 56 H CB 0.452 30.173 29.762 -0.068 0.000 1.754 56 H HN 0.255 nan 8.280 nan 0.000 0.505 57 H N 4.828 123.935 119.070 0.062 0.000 2.488 57 H HA 0.322 4.878 4.556 0.001 0.000 0.322 57 H C -1.905 173.524 175.328 0.169 0.000 1.078 57 H CA -1.427 54.695 56.048 0.123 0.000 1.260 57 H CB 1.235 31.049 29.762 0.086 0.000 1.425 57 H HN 0.456 nan 8.280 nan 0.000 0.471 58 P HA 0.161 nan 4.420 nan 0.000 0.280 58 P C -0.853 176.668 177.300 0.369 0.000 1.272 58 P CA -0.682 62.659 63.100 0.401 0.000 0.819 58 P CB 1.290 33.239 31.700 0.414 0.000 1.122 59 F N 1.006 121.138 119.950 0.304 0.000 2.394 59 F HA 0.542 5.069 4.527 0.000 0.000 0.340 59 F C -0.477 175.406 175.800 0.139 0.000 1.105 59 F CA -0.491 57.612 58.000 0.172 0.000 1.124 59 F CB 0.438 39.491 39.000 0.089 0.000 1.145 59 F HN 0.078 nan 8.300 nan 0.000 0.505 60 I N 5.064 125.272 120.570 -0.603 0.000 2.533 60 I HA 0.367 4.537 4.170 0.001 0.000 0.290 60 I C -0.959 174.845 176.117 -0.522 0.000 1.056 60 I CA -0.650 60.442 61.300 -0.347 0.000 1.057 60 I CB 2.263 40.142 38.000 -0.202 0.000 1.240 60 I HN 0.674 nan 8.210 nan 0.000 0.423 61 S N 6.358 121.952 115.700 -0.177 0.000 2.542 61 S HA 0.771 5.242 4.470 0.001 0.000 0.293 61 S C -0.864 173.755 174.600 0.032 0.000 1.089 61 S CA -0.718 57.437 58.200 -0.075 0.000 0.961 61 S CB 1.875 65.140 63.200 0.108 0.000 1.062 61 S HN 0.477 nan 8.310 nan 0.000 0.483 62 I N 2.374 122.973 120.570 0.048 0.000 2.437 62 I HA 0.323 4.493 4.170 0.001 0.000 0.279 62 I C -0.926 175.292 176.117 0.170 0.000 1.028 62 I CA -0.333 61.033 61.300 0.110 0.000 1.142 62 I CB 1.391 39.440 38.000 0.080 0.000 1.266 62 I HN 0.635 nan 8.210 nan 0.000 0.461 63 D N 6.588 127.100 120.400 0.187 0.000 2.493 63 D HA 0.129 4.770 4.640 0.001 0.000 0.235 63 D C 0.325 176.807 176.300 0.303 0.000 1.117 63 D CA -0.081 54.037 54.000 0.196 0.000 0.930 63 D CB 0.319 41.207 40.800 0.146 0.000 1.010 63 D HN 0.388 nan 8.370 nan 0.000 0.514 64 Y N 2.973 123.373 120.300 0.167 0.000 2.835 64 Y HA -0.430 4.120 4.550 0.001 0.000 0.470 64 Y C 0.571 176.689 175.900 0.364 0.000 1.154 64 Y CA 2.032 60.238 58.100 0.176 0.000 2.680 64 Y CB -0.872 37.615 38.460 0.045 0.000 1.184 64 Y HN 0.428 nan 8.280 nan 0.000 0.622 65 K N 0.529 120.914 120.400 -0.026 0.000 2.458 65 K HA 0.254 4.575 4.320 0.001 0.000 0.194 65 K C -0.360 176.339 176.600 0.166 0.000 1.024 65 K CA 0.425 56.700 56.287 -0.019 0.000 1.108 65 K CB -0.067 32.279 32.500 -0.256 0.000 0.846 65 K HN 0.179 nan 8.250 nan 0.000 0.518 66 L N 1.857 123.188 121.223 0.181 0.000 2.298 66 L HA 0.337 4.677 4.340 0.001 0.000 0.284 66 L C -1.043 175.947 176.870 0.200 0.000 1.013 66 L CA -0.623 54.319 54.840 0.171 0.000 0.824 66 L CB 0.808 42.933 42.059 0.110 0.000 1.221 66 L HN -0.085 nan 8.230 nan 0.000 0.418 67 I N 4.368 125.096 120.570 0.263 0.000 2.321 67 I HA 0.347 4.517 4.170 0.001 0.000 0.291 67 I C 0.118 176.382 176.117 0.246 0.000 0.998 67 I CA -0.194 61.271 61.300 0.276 0.000 1.227 67 I CB 1.244 39.505 38.000 0.435 0.000 1.368 67 I HN 0.537 nan 8.210 nan 0.000 0.466 68 T N 6.035 120.701 114.554 0.187 0.000 2.771 68 T HA 0.576 4.926 4.350 0.001 0.000 0.281 68 T C -0.009 174.826 174.700 0.225 0.000 0.982 68 T CA -0.429 61.769 62.100 0.163 0.000 0.978 68 T CB 1.912 70.866 68.868 0.144 0.000 0.930 68 T HN 0.252 nan 8.240 nan 0.000 0.447 69 V N 4.542 124.613 119.914 0.260 0.000 2.448 69 V HA 0.500 4.621 4.120 0.001 0.000 0.295 69 V C -0.283 176.100 176.094 0.483 0.000 1.025 69 V CA -0.930 61.595 62.300 0.374 0.000 0.859 69 V CB 1.719 33.845 31.823 0.505 0.000 0.988 69 V HN 0.749 nan 8.190 nan 0.000 0.431 70 K N 5.600 126.334 120.400 0.557 0.000 2.413 70 K HA 0.734 5.054 4.320 0.001 0.000 0.257 70 K C -1.443 175.619 176.600 0.769 0.000 0.946 70 K CA -0.555 56.116 56.287 0.640 0.000 0.823 70 K CB 2.444 35.214 32.500 0.451 0.000 1.109 70 K HN 0.464 nan 8.250 nan 0.000 0.427 71 L N 1.316 122.933 121.223 0.656 0.000 2.342 71 L HA 0.613 4.954 4.340 0.001 0.000 0.271 71 L C -0.248 176.608 176.870 -0.024 0.000 1.008 71 L CA -0.532 54.514 54.840 0.344 0.000 0.818 71 L CB 2.084 44.210 42.059 0.112 0.000 1.296 71 L HN 0.671 nan 8.230 nan 0.000 0.427 72 S N 0.205 115.713 115.700 -0.320 0.000 2.611 72 S HA 0.464 4.934 4.470 0.001 0.000 0.270 72 S C -1.654 172.743 174.600 -0.339 0.000 1.131 72 S CA -0.571 57.230 58.200 -0.664 0.000 0.826 72 S CB 1.770 63.853 63.200 -1.861 0.000 1.095 72 S HN 0.444 nan 8.310 nan 0.000 0.461 73 S N 3.482 119.042 115.700 -0.233 0.000 2.532 73 S HA 0.247 4.718 4.470 0.001 0.000 0.318 73 S C 1.089 175.616 174.600 -0.122 0.000 1.083 73 S CA -0.782 57.365 58.200 -0.089 0.000 1.131 73 S CB 0.171 63.381 63.200 0.016 0.000 0.973 73 S HN 0.762 nan 8.310 nan 0.000 0.468 74 W N 4.411 125.610 121.300 -0.168 0.000 2.363 74 W HA -0.114 4.546 4.660 0.000 0.000 0.296 74 W C 0.890 177.382 176.519 -0.045 0.000 1.212 74 W CA 0.673 57.965 57.345 -0.089 0.000 1.260 74 W CB -0.641 28.798 29.460 -0.035 0.000 1.131 74 W HN 0.555 nan 8.180 nan 0.000 0.530 75 R N 0.968 120.943 120.500 -0.875 0.000 2.148 75 R HA 0.001 4.342 4.340 0.001 0.000 0.227 75 R C 2.509 178.607 176.300 -0.336 0.000 1.103 75 R CA 1.558 57.172 56.100 -0.809 0.000 0.983 75 R CB -0.465 29.272 30.300 -0.939 0.000 0.874 75 R HN 0.219 nan 8.270 nan 0.000 0.451 76 A N 0.649 123.329 122.820 -0.234 0.000 2.238 76 A HA 0.066 4.387 4.320 0.001 0.000 0.210 76 A C 0.199 177.736 177.584 -0.079 0.000 1.179 76 A CA -0.051 51.907 52.037 -0.132 0.000 0.827 76 A CB 0.154 19.089 19.000 -0.108 0.000 0.856 76 A HN 0.204 nan 8.150 nan 0.000 0.488 77 K N -1.238 119.126 120.400 -0.061 0.000 3.117 77 K HA -0.171 4.149 4.320 0.001 0.000 0.269 77 K C 0.478 177.058 176.600 -0.034 0.000 1.098 77 K CA 0.438 56.717 56.287 -0.012 0.000 0.785 77 K CB -2.226 30.279 32.500 0.007 0.000 1.242 77 K HN 1.234 nan 8.250 nan 0.000 0.491 78 G N -0.515 108.233 108.800 -0.086 0.000 2.367 78 G HA2 0.288 4.248 3.960 0.001 0.000 0.272 78 G HA3 0.288 4.248 3.960 0.001 0.000 0.272 78 G C -1.410 173.406 174.900 -0.140 0.000 1.271 78 G CA -1.101 43.935 45.100 -0.107 0.000 0.893 78 G HN 0.032 nan 8.290 nan 0.000 0.485 79 L N 1.385 122.556 121.223 -0.088 0.000 2.350 79 L HA 0.629 4.970 4.340 0.001 0.000 0.275 79 L C 1.053 177.918 176.870 -0.008 0.000 1.099 79 L CA -0.235 54.564 54.840 -0.069 0.000 0.808 79 L CB 1.559 43.629 42.059 0.017 0.000 1.149 79 L HN 0.907 nan 8.230 nan 0.000 0.442 80 T N -2.016 112.524 114.554 -0.024 0.000 2.907 80 T HA 0.310 4.660 4.350 0.001 0.000 0.290 80 T C 0.552 175.272 174.700 0.033 0.000 1.066 80 T CA -0.904 61.188 62.100 -0.013 0.000 1.012 80 T CB 1.946 70.776 68.868 -0.064 0.000 1.184 80 T HN 0.407 nan 8.240 nan 0.000 0.522 81 K N -0.142 120.265 120.400 0.012 0.000 2.103 81 K HA -0.034 4.287 4.320 0.001 0.000 0.207 81 K C 1.910 178.483 176.600 -0.046 0.000 1.048 81 K CA 1.444 57.746 56.287 0.025 0.000 0.930 81 K CB -1.078 31.403 32.500 -0.033 0.000 0.716 81 K HN 0.514 nan 8.250 nan 0.000 0.444 82 L N 1.183 122.313 121.223 -0.156 0.000 2.079 82 L HA -0.189 4.152 4.340 0.001 0.000 0.210 82 L C 1.386 178.017 176.870 -0.399 0.000 1.081 82 L CA 2.013 56.676 54.840 -0.295 0.000 0.752 82 L CB -0.715 41.094 42.059 -0.416 0.000 0.896 82 L HN 0.266 nan 8.230 nan 0.000 0.433 83 D N -0.770 119.397 120.400 -0.388 0.000 2.104 83 D HA -0.222 4.419 4.640 0.001 0.000 0.194 83 D C 2.095 178.042 176.300 -0.588 0.000 0.994 83 D CA 1.708 55.428 54.000 -0.467 0.000 0.830 83 D CB -0.229 40.297 40.800 -0.456 0.000 0.959 83 D HN 0.399 nan 8.370 nan 0.000 0.452 84 F N 1.459 121.210 119.950 -0.332 0.000 2.325 84 F HA -0.080 4.447 4.527 0.000 0.000 0.299 84 F C 2.195 177.794 175.800 -0.335 0.000 1.090 84 F CA 0.673 58.460 58.000 -0.356 0.000 1.392 84 F CB -0.093 38.763 39.000 -0.241 0.000 1.053 84 F HN -0.167 nan 8.300 nan 0.000 0.521 85 D N 0.187 120.500 120.400 -0.145 0.000 2.117 85 D HA -0.109 4.531 4.640 0.001 0.000 0.198 85 D C 2.461 178.597 176.300 -0.273 0.000 0.982 85 D CA 1.075 54.976 54.000 -0.164 0.000 0.828 85 D CB -0.459 40.252 40.800 -0.149 0.000 0.967 85 D HN 0.242 nan 8.370 nan 0.000 0.464 86 L N 0.781 121.752 121.223 -0.420 0.000 2.093 86 L HA -0.112 4.229 4.340 0.001 0.000 0.208 86 L C 2.534 178.852 176.870 -0.920 0.000 1.085 86 L CA 0.869 55.308 54.840 -0.669 0.000 0.755 86 L CB -0.336 41.312 42.059 -0.685 0.000 0.904 86 L HN -0.037 nan 8.230 nan 0.000 0.435 87 A N 0.106 122.480 122.820 -0.743 0.000 1.908 87 A HA -0.231 4.089 4.320 0.001 0.000 0.218 87 A C 2.338 179.868 177.584 -0.089 0.000 1.181 87 A CA 1.700 53.326 52.037 -0.684 0.000 0.627 87 A CB -0.330 17.792 19.000 -1.463 0.000 0.818 87 A HN 0.308 nan 8.150 nan 0.000 0.445 88 K N -0.709 119.621 120.400 -0.117 0.000 2.097 88 K HA -0.142 4.178 4.320 0.001 0.000 0.205 88 K C 2.315 178.975 176.600 0.099 0.000 1.050 88 K CA 1.489 57.812 56.287 0.061 0.000 0.938 88 K CB -0.191 32.321 32.500 0.019 0.000 0.718 88 K HN 0.627 nan 8.250 nan 0.000 0.442 89 Q N -0.387 119.400 119.800 -0.022 0.000 2.084 89 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 89 Q C 1.846 177.989 176.000 0.238 0.000 0.978 89 Q CA 1.420 57.249 55.803 0.044 0.000 0.844 89 Q CB -0.104 28.598 28.738 -0.060 0.000 0.898 89 Q HN 0.340 nan 8.270 nan 0.000 0.426 90 Y N 1.188 121.622 120.300 0.223 0.000 2.242 90 Y HA -0.165 4.386 4.550 0.000 0.000 0.291 90 Y C 1.923 178.079 175.900 0.428 0.000 1.137 90 Y CA 0.599 58.877 58.100 0.297 0.000 1.181 90 Y CB -0.586 38.123 38.460 0.415 0.000 0.989 90 Y HN 0.113 nan 8.280 nan 0.000 0.527 91 D N 0.037 120.822 120.400 0.643 0.000 2.123 91 D HA -0.176 4.464 4.640 0.001 0.000 0.196 91 D C 2.104 178.662 176.300 0.430 0.000 0.992 91 D CA 1.501 55.853 54.000 0.586 0.000 0.833 91 D CB -0.184 40.916 40.800 0.499 0.000 0.954 91 D HN 0.333 nan 8.370 nan 0.000 0.455 92 E N 0.614 121.009 120.200 0.324 0.000 2.077 92 E HA -0.122 4.228 4.350 0.001 0.000 0.193 92 E C 2.050 178.793 176.600 0.239 0.000 0.989 92 E CA 0.710 57.249 56.400 0.232 0.000 0.800 92 E CB -0.215 29.585 29.700 0.167 0.000 0.746 92 E HN 0.035 nan 8.360 nan 0.000 0.452 93 V N 0.339 120.433 119.914 0.301 0.000 2.295 93 V HA -0.263 3.858 4.120 0.001 0.000 0.246 93 V C 2.151 178.447 176.094 0.336 0.000 1.049 93 V CA 2.131 64.614 62.300 0.304 0.000 1.024 93 V CB -0.818 31.210 31.823 0.343 0.000 0.648 93 V HN 0.396 nan 8.190 nan 0.000 0.447 94 Y N 1.912 122.364 120.300 0.254 0.000 2.165 94 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 94 Y C 2.536 178.453 175.900 0.028 0.000 1.155 94 Y CA 2.021 60.125 58.100 0.007 0.000 1.164 94 Y CB -0.364 38.005 38.460 -0.151 0.000 0.978 94 Y HN 0.305 nan 8.280 nan 0.000 0.513 95 N N -0.147 118.628 118.700 0.125 0.000 2.244 95 N HA -0.160 4.580 4.740 0.001 0.000 0.183 95 N C 1.688 177.180 175.510 -0.029 0.000 1.016 95 N CA 1.275 54.335 53.050 0.018 0.000 0.866 95 N CB -0.304 38.254 38.487 0.118 0.000 0.980 95 N HN 0.494 nan 8.380 nan 0.000 0.430 96 Q N 0.523 120.339 119.800 0.027 0.000 2.079 96 Q HA 0.063 4.403 4.340 0.001 0.000 0.200 96 Q C 2.121 178.112 176.000 -0.015 0.000 0.974 96 Q CA 0.863 56.678 55.803 0.020 0.000 0.840 96 Q CB -0.236 28.536 28.738 0.056 0.000 0.898 96 Q HN 0.481 nan 8.270 nan 0.000 0.430 97 M N 0.429 120.015 119.600 -0.024 0.000 2.175 97 M HA -0.099 4.382 4.480 0.001 0.000 0.264 97 M C 1.438 177.668 176.300 -0.117 0.000 1.063 97 M CA 0.922 56.202 55.300 -0.033 0.000 1.119 97 M CB -0.122 32.503 32.600 0.041 0.000 1.377 97 M HN -0.014 nan 8.290 nan 0.000 0.415 98 K N 0.000 120.243 120.400 -0.262 0.000 2.780 98 K HA 0.000 4.320 4.320 0.001 0.000 0.191 98 K CA 0.000 56.114 56.287 -0.288 0.000 0.838 98 K CB 0.000 32.209 32.500 -0.485 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543