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 3ktw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRDLKEENR IVIWPSYFFS PTRSKGRRLA RIPYKIKTEE LVSTLRELGL DATA SEQUENCE DPIVIENKKY PRDRKINFLI AVKKVKSKNY TLKIIHNALM GTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.217 58.200 0.027 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 L N 3.450 124.677 121.223 0.007 0.000 2.322 3 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 3 L C 1.400 178.278 176.870 0.013 0.000 1.014 3 L CA -0.643 54.204 54.840 0.012 0.000 0.815 3 L CB 1.434 43.496 42.059 0.004 0.000 1.247 3 L HN 0.170 nan 8.230 nan 0.000 0.421 4 R N 1.002 121.513 120.500 0.018 0.000 2.211 4 R HA -0.229 4.110 4.340 -0.001 0.000 0.240 4 R C 0.917 177.224 176.300 0.011 0.000 1.144 4 R CA 1.474 57.584 56.100 0.017 0.000 0.992 4 R CB -0.302 30.009 30.300 0.018 0.000 0.869 4 R HN 0.732 nan 8.270 nan 0.000 0.462 5 D N 1.101 121.506 120.400 0.008 0.000 2.103 5 D HA -0.172 4.468 4.640 -0.001 0.000 0.190 5 D C 1.552 177.854 176.300 0.002 0.000 0.997 5 D CA 1.205 55.207 54.000 0.004 0.000 0.833 5 D CB -0.032 40.768 40.800 0.001 0.000 0.961 5 D HN 0.011 nan 8.370 nan 0.000 0.447 6 L N 0.673 121.895 121.223 -0.001 0.000 2.369 6 L HA -0.206 4.133 4.340 -0.001 0.000 0.220 6 L C 2.174 179.046 176.870 0.002 0.000 1.119 6 L CA 1.411 56.249 54.840 -0.003 0.000 0.780 6 L CB -0.638 41.416 42.059 -0.009 0.000 0.906 6 L HN 0.103 nan 8.230 nan 0.000 0.442 7 K N -0.483 119.920 120.400 0.006 0.000 2.103 7 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 7 K C 1.962 178.565 176.600 0.006 0.000 1.048 7 K CA 1.436 57.727 56.287 0.008 0.000 0.930 7 K CB -0.100 32.406 32.500 0.010 0.000 0.716 7 K HN 0.289 nan 8.250 nan 0.000 0.444 8 E N 0.832 121.034 120.200 0.004 0.000 2.122 8 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 8 E C 1.003 177.603 176.600 0.001 0.000 0.977 8 E CA 0.876 57.277 56.400 0.002 0.000 0.820 8 E CB 0.116 29.817 29.700 0.002 0.000 0.770 8 E HN 0.327 nan 8.360 nan 0.000 0.462 9 E N 0.840 121.040 120.200 0.000 0.000 2.463 9 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 9 E C -0.186 176.415 176.600 0.000 0.000 1.083 9 E CA 0.078 56.477 56.400 -0.001 0.000 0.872 9 E CB -0.527 29.170 29.700 -0.004 0.000 0.966 9 E HN 0.172 nan 8.360 nan 0.000 0.491 10 N N 1.847 120.548 118.700 0.002 0.000 2.707 10 N HA -0.244 4.496 4.740 -0.001 0.000 0.253 10 N C -1.178 174.336 175.510 0.007 0.000 0.998 10 N CA 0.537 53.590 53.050 0.005 0.000 0.751 10 N CB -0.487 38.003 38.487 0.004 0.000 0.920 10 N HN 0.155 nan 8.380 nan 0.000 0.539 11 R N 0.417 120.919 120.500 0.004 0.000 2.637 11 R HA 0.634 4.973 4.340 -0.001 0.000 0.291 11 R C 0.344 176.646 176.300 0.003 0.000 0.963 11 R CA -0.877 55.224 56.100 0.001 0.000 0.901 11 R CB 1.294 31.588 30.300 -0.010 0.000 1.160 11 R HN 0.397 nan 8.270 nan 0.000 0.457 12 I N -0.985 119.589 120.570 0.006 0.000 3.023 12 I HA 0.636 4.805 4.170 -0.001 0.000 0.312 12 I C -0.311 175.791 176.117 -0.026 0.000 1.056 12 I CA -1.145 60.161 61.300 0.011 0.000 1.033 12 I CB 2.085 40.110 38.000 0.042 0.000 1.233 12 I HN 0.381 nan 8.210 nan 0.000 0.462 13 V N 2.855 122.742 119.914 -0.046 0.000 2.483 13 V HA 0.603 4.722 4.120 -0.001 0.000 0.295 13 V C -0.626 175.322 176.094 -0.243 0.000 1.035 13 V CA -0.445 61.743 62.300 -0.185 0.000 0.896 13 V CB 1.522 33.184 31.823 -0.268 0.000 0.986 13 V HN 0.693 nan 8.190 nan 0.000 0.447 14 I N 5.438 125.781 120.570 -0.378 0.000 2.389 14 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 14 I C -0.999 174.648 176.117 -0.783 0.000 0.999 14 I CA -0.311 60.706 61.300 -0.470 0.000 1.129 14 I CB 1.618 39.542 38.000 -0.127 0.000 1.288 14 I HN 0.732 nan 8.210 nan 0.000 0.444 15 W N 8.411 128.959 121.300 -1.253 0.000 2.331 15 W HA 0.325 4.985 4.660 -0.000 0.000 0.306 15 W C -1.481 174.662 176.519 -0.627 0.000 1.162 15 W CA -1.601 55.168 57.345 -0.959 0.000 1.232 15 W CB 0.346 29.027 29.460 -1.298 0.000 1.235 15 W HN 0.350 nan 8.180 nan 0.000 0.479 16 P HA -0.193 nan 4.420 nan 0.000 0.223 16 P C 1.224 178.622 177.300 0.165 0.000 1.144 16 P CA 1.517 64.765 63.100 0.247 0.000 0.783 16 P CB 0.113 32.139 31.700 0.543 0.000 0.771 17 S N -0.600 115.195 115.700 0.158 0.000 2.370 17 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 17 S C 1.680 176.390 174.600 0.183 0.000 1.033 17 S CA 1.127 59.471 58.200 0.240 0.000 1.011 17 S CB -1.500 61.936 63.200 0.394 0.000 0.852 17 S HN 0.080 nan 8.310 nan 0.000 0.457 18 Y N 0.554 120.774 120.300 -0.133 0.000 2.332 18 Y HA -0.161 4.389 4.550 -0.001 0.000 0.283 18 Y C 1.699 177.254 175.900 -0.576 0.000 1.186 18 Y CA 0.243 58.124 58.100 -0.365 0.000 1.266 18 Y CB -0.988 37.143 38.460 -0.549 0.000 0.973 18 Y HN 0.294 nan 8.280 nan 0.000 0.548 19 F N -3.723 116.092 119.950 -0.226 0.000 2.637 19 F HA 0.147 4.673 4.527 -0.001 0.000 0.284 19 F C 1.291 176.748 175.800 -0.571 0.000 1.105 19 F CA 0.098 57.752 58.000 -0.577 0.000 1.356 19 F CB -0.350 37.965 39.000 -1.142 0.000 1.096 19 F HN -0.175 nan 8.300 nan 0.000 0.616 20 F N -1.780 118.340 119.950 0.283 0.000 2.752 20 F HA 0.298 4.824 4.527 -0.001 0.000 0.310 20 F C 1.214 177.095 175.800 0.135 0.000 1.097 20 F CA -0.588 57.521 58.000 0.183 0.000 1.238 20 F CB -0.878 38.219 39.000 0.161 0.000 1.061 20 F HN -0.365 nan 8.300 nan 0.000 0.591 21 S N 4.308 120.163 115.700 0.259 0.000 2.715 21 S HA -0.050 4.419 4.470 -0.001 0.000 0.318 21 S C -0.865 173.819 174.600 0.141 0.000 1.242 21 S CA -0.769 57.542 58.200 0.185 0.000 1.044 21 S CB 0.601 63.892 63.200 0.151 0.000 0.760 21 S HN 0.027 nan 8.310 nan 0.000 0.501 22 P HA -0.046 nan 4.420 nan 0.000 0.218 22 P C 0.547 177.884 177.300 0.061 0.000 1.148 22 P CA 1.186 64.337 63.100 0.085 0.000 0.822 22 P CB -0.118 31.620 31.700 0.063 0.000 0.784 23 T N -2.250 112.334 114.554 0.050 0.000 2.893 23 T HA 0.320 4.670 4.350 -0.001 0.000 0.293 23 T C 1.247 175.958 174.700 0.018 0.000 1.027 23 T CA -0.909 61.207 62.100 0.027 0.000 0.988 23 T CB 1.493 70.369 68.868 0.013 0.000 1.043 23 T HN -0.202 nan 8.240 nan 0.000 0.461 24 R N 1.903 122.405 120.500 0.004 0.000 2.113 24 R HA -0.121 4.219 4.340 -0.001 0.000 0.244 24 R C 2.364 178.653 176.300 -0.019 0.000 1.142 24 R CA 1.882 57.974 56.100 -0.014 0.000 0.953 24 R CB -1.180 29.105 30.300 -0.025 0.000 0.860 24 R HN 0.713 nan 8.270 nan 0.000 0.438 25 S N 0.399 116.086 115.700 -0.021 0.000 2.400 25 S HA -0.106 4.363 4.470 -0.001 0.000 0.232 25 S C 1.727 176.300 174.600 -0.046 0.000 1.025 25 S CA 1.277 59.456 58.200 -0.035 0.000 0.993 25 S CB 0.081 63.262 63.200 -0.033 0.000 0.808 25 S HN 0.278 nan 8.310 nan 0.000 0.478 26 K N -1.028 119.355 120.400 -0.028 0.000 2.262 26 K HA 0.166 4.485 4.320 -0.001 0.000 0.200 26 K C 1.550 178.147 176.600 -0.006 0.000 1.049 26 K CA 0.857 57.118 56.287 -0.045 0.000 0.979 26 K CB 0.286 32.773 32.500 -0.023 0.000 0.773 26 K HN 0.483 nan 8.250 nan 0.000 0.474 27 G N 0.281 109.115 108.800 0.057 0.000 4.062 27 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.171 27 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.171 27 G C -0.336 174.606 174.900 0.071 0.000 0.858 27 G CA -0.667 44.526 45.100 0.155 0.000 0.924 27 G HN -0.024 nan 8.290 nan 0.000 0.359 28 R N 0.521 121.048 120.500 0.045 0.000 2.547 28 R HA 0.146 4.485 4.340 -0.001 0.000 0.269 28 R C 0.578 176.825 176.300 -0.090 0.000 0.968 28 R CA 0.660 56.752 56.100 -0.013 0.000 1.101 28 R CB 0.392 30.699 30.300 0.012 0.000 0.898 28 R HN 0.243 nan 8.270 nan 0.000 0.416 29 R N 1.540 121.942 120.500 -0.163 0.000 2.509 29 R HA 0.294 4.633 4.340 -0.001 0.000 0.297 29 R C -0.336 175.860 176.300 -0.174 0.000 0.951 29 R CA 0.015 55.988 56.100 -0.211 0.000 1.103 29 R CB 0.616 30.707 30.300 -0.348 0.000 1.283 29 R HN 0.367 nan 8.270 nan 0.000 0.534 30 L N -1.285 119.862 121.223 -0.127 0.000 2.600 30 L HA 0.567 4.907 4.340 -0.001 0.000 0.257 30 L C -0.441 176.404 176.870 -0.041 0.000 1.048 30 L CA -1.400 53.362 54.840 -0.129 0.000 0.869 30 L CB 1.297 43.248 42.059 -0.181 0.000 1.482 30 L HN -0.073 nan 8.230 nan 0.000 0.408 31 A N 1.052 123.833 122.820 -0.066 0.000 2.653 31 A HA -0.001 4.319 4.320 -0.001 0.000 0.227 31 A C 0.224 177.886 177.584 0.130 0.000 1.066 31 A CA 0.521 52.580 52.037 0.036 0.000 0.771 31 A CB -0.094 18.941 19.000 0.057 0.000 0.980 31 A HN 0.753 nan 8.150 nan 0.000 0.507 32 R N 0.825 121.376 120.500 0.084 0.000 2.490 32 R HA 0.533 4.872 4.340 -0.001 0.000 0.278 32 R C -0.526 175.810 176.300 0.060 0.000 1.069 32 R CA -0.379 55.768 56.100 0.079 0.000 1.080 32 R CB 0.428 30.756 30.300 0.048 0.000 1.030 32 R HN 0.715 nan 8.270 nan 0.000 0.491 33 I N 7.428 128.027 120.570 0.049 0.000 2.359 33 I HA 0.293 4.463 4.170 -0.001 0.000 0.284 33 I C -1.560 174.486 176.117 -0.118 0.000 1.018 33 I CA -2.880 58.383 61.300 -0.061 0.000 1.173 33 I CB 1.776 39.763 38.000 -0.022 0.000 1.326 33 I HN 0.740 nan 8.210 nan 0.000 0.462 34 P HA -0.231 nan 4.420 nan 0.000 0.214 34 P C -0.149 177.111 177.300 -0.066 0.000 1.164 34 P CA 1.656 64.642 63.100 -0.191 0.000 0.942 34 P CB -0.330 31.170 31.700 -0.333 0.000 0.791 35 Y N -0.634 119.689 120.300 0.040 0.000 2.426 35 Y HA 0.240 4.789 4.550 -0.001 0.000 0.344 35 Y C 1.356 177.272 175.900 0.025 0.000 1.256 35 Y CA -1.114 57.001 58.100 0.024 0.000 1.451 35 Y CB -0.525 37.941 38.460 0.009 0.000 1.342 35 Y HN -0.183 nan 8.280 nan 0.000 0.600 36 K N 2.422 122.923 120.400 0.168 0.000 2.227 36 K HA 0.444 4.764 4.320 -0.001 0.000 0.280 36 K C -1.154 175.450 176.600 0.006 0.000 1.041 36 K CA -0.229 56.091 56.287 0.054 0.000 0.905 36 K CB 0.255 32.771 32.500 0.027 0.000 1.068 36 K HN 0.737 nan 8.250 nan 0.000 0.470 37 I N 5.182 125.682 120.570 -0.117 0.000 2.447 37 I HA 0.212 4.382 4.170 -0.001 0.000 0.287 37 I C 0.282 176.221 176.117 -0.298 0.000 1.023 37 I CA -0.841 60.358 61.300 -0.169 0.000 1.083 37 I CB 1.743 39.669 38.000 -0.122 0.000 1.245 37 I HN 0.303 nan 8.210 nan 0.000 0.434 38 K N 3.244 123.547 120.400 -0.162 0.000 2.319 38 K HA 0.165 4.485 4.320 -0.001 0.000 0.265 38 K C 1.198 177.719 176.600 -0.131 0.000 1.000 38 K CA -0.134 56.073 56.287 -0.134 0.000 0.943 38 K CB 0.825 33.281 32.500 -0.074 0.000 0.950 38 K HN 0.721 nan 8.250 nan 0.000 0.485 39 T N -1.780 112.727 114.554 -0.079 0.000 2.701 39 T HA -0.186 4.164 4.350 -0.001 0.000 0.263 39 T C 1.647 176.309 174.700 -0.064 0.000 1.040 39 T CA 0.752 62.837 62.100 -0.026 0.000 1.147 39 T CB -0.137 68.735 68.868 0.007 0.000 0.865 39 T HN 0.567 nan 8.240 nan 0.000 0.426 40 E N 1.712 121.859 120.200 -0.088 0.000 2.181 40 E HA -0.324 4.026 4.350 -0.001 0.000 0.225 40 E C 2.087 178.650 176.600 -0.061 0.000 1.073 40 E CA 2.498 58.848 56.400 -0.083 0.000 0.916 40 E CB -0.616 29.043 29.700 -0.068 0.000 0.793 40 E HN 0.863 nan 8.360 nan 0.000 0.472 41 E N -0.179 119.991 120.200 -0.051 0.000 2.118 41 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 41 E C 2.341 178.925 176.600 -0.027 0.000 0.992 41 E CA 1.243 57.620 56.400 -0.037 0.000 0.804 41 E CB -0.268 29.410 29.700 -0.035 0.000 0.741 41 E HN 0.181 nan 8.360 nan 0.000 0.458 42 L N 0.497 121.714 121.223 -0.011 0.000 1.961 42 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 42 L C 2.357 179.216 176.870 -0.018 0.000 1.072 42 L CA 1.681 56.532 54.840 0.018 0.000 0.749 42 L CB -0.910 41.229 42.059 0.133 0.000 0.889 42 L HN 0.100 nan 8.230 nan 0.000 0.432 43 V N 0.195 120.092 119.914 -0.027 0.000 2.222 43 V HA -0.421 3.699 4.120 -0.001 0.000 0.252 43 V C 2.887 178.956 176.094 -0.041 0.000 1.060 43 V CA 2.499 64.772 62.300 -0.045 0.000 1.027 43 V CB -1.605 30.173 31.823 -0.076 0.000 0.644 43 V HN 0.828 nan 8.190 nan 0.000 0.448 44 S N 0.067 115.741 115.700 -0.042 0.000 2.400 44 S HA -0.333 4.137 4.470 -0.001 0.000 0.234 44 S C 1.795 176.376 174.600 -0.031 0.000 1.049 44 S CA 2.608 60.786 58.200 -0.035 0.000 1.039 44 S CB -0.905 62.274 63.200 -0.034 0.000 0.856 44 S HN 0.730 nan 8.310 nan 0.000 0.465 45 T N 2.453 116.986 114.554 -0.035 0.000 2.851 45 T HA 0.218 4.567 4.350 -0.001 0.000 0.262 45 T C 1.804 176.483 174.700 -0.035 0.000 1.043 45 T CA 1.097 63.175 62.100 -0.037 0.000 1.140 45 T CB -0.480 68.355 68.868 -0.055 0.000 0.872 45 T HN 0.335 nan 8.240 nan 0.000 0.446 46 L N 0.475 121.675 121.223 -0.038 0.000 2.189 46 L HA -0.134 4.205 4.340 -0.001 0.000 0.214 46 L C 2.880 179.742 176.870 -0.014 0.000 1.097 46 L CA 1.321 56.146 54.840 -0.024 0.000 0.764 46 L CB -0.402 41.645 42.059 -0.020 0.000 0.900 46 L HN 0.189 nan 8.230 nan 0.000 0.436 47 R N 0.323 120.811 120.500 -0.019 0.000 2.057 47 R HA -0.101 4.239 4.340 -0.001 0.000 0.224 47 R C 1.992 178.286 176.300 -0.010 0.000 1.136 47 R CA 0.938 57.028 56.100 -0.015 0.000 0.968 47 R CB -0.006 30.281 30.300 -0.021 0.000 0.863 47 R HN 0.317 nan 8.270 nan 0.000 0.433 48 E N 0.298 120.491 120.200 -0.012 0.000 2.448 48 E HA -0.200 4.150 4.350 -0.001 0.000 0.203 48 E C 1.150 177.750 176.600 -0.001 0.000 1.046 48 E CA 0.731 57.127 56.400 -0.007 0.000 0.871 48 E CB 0.023 29.716 29.700 -0.010 0.000 0.790 48 E HN 0.397 nan 8.360 nan 0.000 0.545 49 L N -0.761 120.463 121.223 0.002 0.000 2.693 49 L HA 0.222 4.562 4.340 -0.001 0.000 0.235 49 L C 0.923 177.804 176.870 0.018 0.000 1.127 49 L CA -0.105 54.743 54.840 0.013 0.000 0.914 49 L CB 0.624 42.694 42.059 0.017 0.000 1.193 49 L HN 0.092 nan 8.230 nan 0.000 0.502 50 G N 1.170 109.976 108.800 0.010 0.000 2.367 50 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.295 50 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.295 50 G C 0.439 175.348 174.900 0.015 0.000 1.019 50 G CA 0.285 45.391 45.100 0.010 0.000 1.224 50 G HN 0.348 nan 8.290 nan 0.000 0.510 51 L N -0.617 120.613 121.223 0.013 0.000 2.638 51 L HA 0.268 4.608 4.340 -0.001 0.000 0.232 51 L C 1.140 178.014 176.870 0.005 0.000 1.099 51 L CA 0.341 55.191 54.840 0.017 0.000 0.883 51 L CB 0.253 42.326 42.059 0.024 0.000 1.136 51 L HN 0.463 nan 8.230 nan 0.000 0.492 52 D N 0.525 120.923 120.400 -0.002 0.000 2.778 52 D HA -0.089 4.551 4.640 -0.001 0.000 0.246 52 D C -2.218 174.072 176.300 -0.017 0.000 1.107 52 D CA -0.122 53.872 54.000 -0.009 0.000 0.732 52 D CB -0.214 40.582 40.800 -0.007 0.000 1.055 52 D HN 0.055 nan 8.370 nan 0.000 0.429 53 P HA 0.081 nan 4.420 nan 0.000 0.261 53 P C 0.107 177.383 177.300 -0.039 0.000 1.165 53 P CA 0.644 63.725 63.100 -0.033 0.000 0.759 53 P CB 0.299 31.976 31.700 -0.038 0.000 0.772 54 I N 3.075 123.617 120.570 -0.046 0.000 2.497 54 I HA 0.162 4.332 4.170 -0.001 0.000 0.284 54 I C -0.166 175.916 176.117 -0.059 0.000 1.060 54 I CA -1.039 60.233 61.300 -0.048 0.000 1.071 54 I CB 2.214 40.190 38.000 -0.040 0.000 1.216 54 I HN -0.054 nan 8.210 nan 0.000 0.442 55 V N 7.169 127.044 119.914 -0.065 0.000 2.372 55 V HA 0.298 4.418 4.120 -0.001 0.000 0.261 55 V C 0.555 176.627 176.094 -0.037 0.000 1.055 55 V CA -0.099 62.161 62.300 -0.067 0.000 0.930 55 V CB 0.573 32.323 31.823 -0.121 0.000 1.031 55 V HN 0.454 nan 8.190 nan 0.000 0.479 56 I N 5.006 125.557 120.570 -0.032 0.000 2.581 56 I HA 0.424 4.594 4.170 -0.001 0.000 0.288 56 I C 0.430 176.575 176.117 0.045 0.000 1.047 56 I CA -0.252 61.041 61.300 -0.013 0.000 1.374 56 I CB 0.973 38.947 38.000 -0.045 0.000 1.423 56 I HN 0.575 nan 8.210 nan 0.000 0.549 57 E N 3.007 123.241 120.200 0.057 0.000 2.410 57 E HA 0.234 4.583 4.350 -0.001 0.000 0.269 57 E C -0.359 176.294 176.600 0.088 0.000 0.937 57 E CA -0.844 55.619 56.400 0.105 0.000 0.793 57 E CB 1.816 31.571 29.700 0.092 0.000 1.314 57 E HN 0.680 nan 8.360 nan 0.000 0.447 58 N N 1.358 120.121 118.700 0.104 0.000 2.756 58 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 58 N C -1.469 174.103 175.510 0.103 0.000 1.062 58 N CA 0.633 53.736 53.050 0.089 0.000 0.696 58 N CB -0.416 38.110 38.487 0.065 0.000 0.946 58 N HN 0.333 nan 8.380 nan 0.000 0.548 59 K N 1.091 121.575 120.400 0.140 0.000 2.581 59 K HA 0.238 4.557 4.320 -0.001 0.000 0.249 59 K C -0.938 175.842 176.600 0.299 0.000 0.966 59 K CA -0.853 55.557 56.287 0.205 0.000 0.811 59 K CB 1.494 34.101 32.500 0.177 0.000 1.223 59 K HN 0.114 nan 8.250 nan 0.000 0.438 60 K N 2.346 122.906 120.400 0.266 0.000 2.244 60 K HA 0.238 4.558 4.320 -0.001 0.000 0.260 60 K C -0.465 176.185 176.600 0.084 0.000 0.951 60 K CA -0.895 55.512 56.287 0.200 0.000 0.826 60 K CB 1.289 33.843 32.500 0.090 0.000 1.108 60 K HN 0.378 nan 8.250 nan 0.000 0.433 61 Y N 4.327 124.444 120.300 -0.305 0.000 2.721 61 Y HA 0.003 4.553 4.550 -0.001 0.000 0.329 61 Y C -1.506 174.139 175.900 -0.426 0.000 1.211 61 Y CA -1.552 56.050 58.100 -0.831 0.000 1.512 61 Y CB 0.433 38.500 38.460 -0.656 0.000 1.249 61 Y HN 0.500 nan 8.280 nan 0.000 0.549 62 P HA -0.065 nan 4.420 nan 0.000 0.219 62 P C 1.060 178.118 177.300 -0.404 0.000 1.150 62 P CA 1.656 64.587 63.100 -0.282 0.000 0.814 62 P CB 0.233 31.811 31.700 -0.203 0.000 0.787 63 R N -0.737 119.302 120.500 -0.769 0.000 2.280 63 R HA -0.003 4.337 4.340 -0.001 0.000 0.207 63 R C 0.247 176.270 176.300 -0.461 0.000 1.043 63 R CA 0.837 56.549 56.100 -0.646 0.000 1.006 63 R CB -0.249 29.527 30.300 -0.873 0.000 0.885 63 R HN 0.151 nan 8.270 nan 0.000 0.467 64 D N -0.403 119.751 120.400 -0.411 0.000 3.036 64 D HA 0.061 4.700 4.640 -0.001 0.000 0.244 64 D C -0.317 175.929 176.300 -0.091 0.000 1.337 64 D CA -0.269 53.622 54.000 -0.181 0.000 0.829 64 D CB 0.087 40.824 40.800 -0.105 0.000 1.478 64 D HN -0.198 nan 8.370 nan 0.000 0.570 65 R N 0.708 121.155 120.500 -0.089 0.000 2.455 65 R HA -0.047 4.292 4.340 -0.001 0.000 0.211 65 R C 1.614 177.910 176.300 -0.007 0.000 1.143 65 R CA 0.602 56.680 56.100 -0.036 0.000 1.110 65 R CB -0.092 30.189 30.300 -0.032 0.000 0.819 65 R HN 0.146 nan 8.270 nan 0.000 0.485 66 K N 0.382 120.777 120.400 -0.009 0.000 2.551 66 K HA 0.016 4.335 4.320 -0.001 0.000 0.192 66 K C -0.528 176.072 176.600 -0.000 0.000 1.027 66 K CA 0.393 56.681 56.287 0.002 0.000 1.059 66 K CB 0.341 32.844 32.500 0.004 0.000 0.831 66 K HN -0.012 nan 8.250 nan 0.000 0.508 67 I N 1.550 122.119 120.570 -0.003 0.000 2.439 67 I HA 0.081 4.250 4.170 -0.001 0.000 0.283 67 I C -0.295 175.804 176.117 -0.030 0.000 1.023 67 I CA -0.935 60.321 61.300 -0.072 0.000 1.100 67 I CB 1.514 39.488 38.000 -0.043 0.000 1.238 67 I HN 0.009 nan 8.210 nan 0.000 0.445 68 N N 5.121 123.790 118.700 -0.052 0.000 2.282 68 N HA 0.065 4.804 4.740 -0.001 0.000 0.185 68 N C 0.161 175.752 175.510 0.134 0.000 1.099 68 N CA 0.065 53.161 53.050 0.076 0.000 0.878 68 N CB -0.100 38.452 38.487 0.108 0.000 0.993 68 N HN 0.418 nan 8.380 nan 0.000 0.481 69 F N -0.100 119.919 119.950 0.114 0.000 2.452 69 F HA 0.790 5.316 4.527 -0.001 0.000 0.353 69 F C -0.289 175.495 175.800 -0.027 0.000 1.089 69 F CA -1.658 56.365 58.000 0.038 0.000 1.080 69 F CB 0.774 39.782 39.000 0.014 0.000 1.399 69 F HN -0.129 nan 8.300 nan 0.000 0.492 70 L N 1.430 122.798 121.223 0.242 0.000 2.787 70 L HA 0.451 4.790 4.340 -0.001 0.000 0.260 70 L C -2.191 174.607 176.870 -0.120 0.000 0.921 70 L CA -0.415 54.291 54.840 -0.222 0.000 0.984 70 L CB 1.575 43.314 42.059 -0.533 0.000 1.519 70 L HN 0.768 nan 8.230 nan 0.000 0.452 71 I N 4.658 125.127 120.570 -0.167 0.000 2.354 71 I HA 0.533 4.703 4.170 -0.001 0.000 0.286 71 I C 0.767 176.794 176.117 -0.150 0.000 1.007 71 I CA -0.339 60.898 61.300 -0.105 0.000 1.167 71 I CB 1.801 39.779 38.000 -0.035 0.000 1.320 71 I HN 0.738 nan 8.210 nan 0.000 0.458 72 A N 6.091 128.839 122.820 -0.121 0.000 2.327 72 A HA 0.754 5.074 4.320 -0.001 0.000 0.255 72 A C -0.206 177.344 177.584 -0.056 0.000 1.099 72 A CA -0.162 51.817 52.037 -0.096 0.000 0.801 72 A CB 0.773 19.728 19.000 -0.074 0.000 1.062 72 A HN 0.518 nan 8.150 nan 0.000 0.496 73 V N 0.656 120.549 119.914 -0.034 0.000 2.915 73 V HA 0.187 4.306 4.120 -0.001 0.000 0.282 73 V C -0.605 175.492 176.094 0.005 0.000 1.445 73 V CA -0.794 61.501 62.300 -0.008 0.000 0.953 73 V CB 2.137 33.964 31.823 0.008 0.000 1.140 73 V HN 1.140 nan 8.190 nan 0.000 0.440 74 K N 3.783 124.189 120.400 0.010 0.000 2.416 74 K HA 0.332 4.652 4.320 -0.001 0.000 0.283 74 K C -0.061 176.558 176.600 0.031 0.000 1.037 74 K CA -0.318 55.978 56.287 0.015 0.000 0.995 74 K CB 1.149 33.656 32.500 0.012 0.000 0.938 74 K HN 0.607 nan 8.250 nan 0.000 0.475 75 K N 3.316 123.735 120.400 0.033 0.000 2.412 75 K HA -0.015 4.304 4.320 -0.001 0.000 0.281 75 K C 0.259 176.889 176.600 0.051 0.000 1.027 75 K CA -0.423 55.893 56.287 0.049 0.000 0.989 75 K CB 0.935 33.459 32.500 0.040 0.000 0.935 75 K HN 0.582 nan 8.250 nan 0.000 0.475 76 V N 4.481 124.445 119.914 0.084 0.000 2.374 76 V HA -0.044 4.076 4.120 -0.001 0.000 0.241 76 V C 1.988 178.101 176.094 0.031 0.000 1.034 76 V CA 1.397 63.746 62.300 0.082 0.000 1.037 76 V CB -0.244 31.668 31.823 0.149 0.000 0.682 76 V HN 0.926 nan 8.190 nan 0.000 0.463 77 K N -0.820 119.606 120.400 0.043 0.000 2.485 77 K HA 0.217 4.536 4.320 -0.001 0.000 0.200 77 K C 0.025 176.605 176.600 -0.034 0.000 1.352 77 K CA 0.858 57.072 56.287 -0.121 0.000 0.953 77 K CB 1.175 33.341 32.500 -0.557 0.000 1.387 77 K HN 0.549 nan 8.250 nan 0.000 0.512 78 S N -0.750 114.989 115.700 0.065 0.000 2.558 78 S HA 0.197 4.666 4.470 -0.001 0.000 0.277 78 S C 0.072 174.733 174.600 0.102 0.000 1.143 78 S CA -0.871 57.367 58.200 0.065 0.000 0.865 78 S CB 1.831 65.067 63.200 0.058 0.000 1.102 78 S HN 0.179 nan 8.310 nan 0.000 0.454 79 K N 1.689 122.134 120.400 0.074 0.000 2.097 79 K HA -0.311 4.008 4.320 -0.001 0.000 0.214 79 K C 1.791 178.444 176.600 0.089 0.000 1.052 79 K CA 2.580 58.916 56.287 0.081 0.000 0.932 79 K CB -0.491 32.047 32.500 0.065 0.000 0.716 79 K HN 0.599 nan 8.250 nan 0.000 0.455 80 N N -0.488 118.256 118.700 0.073 0.000 2.043 80 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 80 N C 1.662 177.227 175.510 0.091 0.000 1.037 80 N CA 1.667 54.749 53.050 0.054 0.000 0.851 80 N CB -0.418 38.087 38.487 0.031 0.000 1.027 80 N HN 0.333 nan 8.380 nan 0.000 0.422 81 Y N 1.074 121.383 120.300 0.016 0.000 2.114 81 Y HA -0.260 4.289 4.550 -0.001 0.000 0.282 81 Y C 2.366 178.295 175.900 0.048 0.000 1.165 81 Y CA 2.298 60.413 58.100 0.025 0.000 1.148 81 Y CB -0.846 37.626 38.460 0.021 0.000 0.972 81 Y HN 0.084 nan 8.280 nan 0.000 0.504 82 T N 1.238 115.929 114.554 0.227 0.000 2.597 82 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 82 T C 2.040 176.814 174.700 0.123 0.000 1.053 82 T CA 2.037 64.236 62.100 0.164 0.000 1.165 82 T CB -0.798 68.163 68.868 0.155 0.000 0.863 82 T HN 0.325 nan 8.240 nan 0.000 0.427 83 L N 0.657 121.962 121.223 0.137 0.000 2.043 83 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 83 L C 2.773 179.755 176.870 0.186 0.000 1.075 83 L CA 1.582 56.543 54.840 0.201 0.000 0.752 83 L CB -0.562 41.531 42.059 0.057 0.000 0.891 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 K N 0.287 120.699 120.400 0.019 0.000 2.032 84 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 84 K C 2.027 178.640 176.600 0.022 0.000 1.048 84 K CA 1.949 58.213 56.287 -0.038 0.000 0.927 84 K CB -0.440 31.952 32.500 -0.180 0.000 0.712 84 K HN 0.478 nan 8.250 nan 0.000 0.441 85 I N -0.735 119.796 120.570 -0.066 0.000 2.142 85 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 85 I C 2.304 178.446 176.117 0.041 0.000 1.078 85 I CA 1.470 62.748 61.300 -0.036 0.000 1.343 85 I CB -0.795 37.167 38.000 -0.062 0.000 1.046 85 I HN -0.037 nan 8.210 nan 0.000 0.405 86 I N 1.279 121.894 120.570 0.074 0.000 2.229 86 I HA -0.374 3.795 4.170 -0.001 0.000 0.250 86 I C 2.800 178.904 176.117 -0.022 0.000 1.096 86 I CA 2.373 63.684 61.300 0.018 0.000 1.358 86 I CB -0.966 37.075 38.000 0.068 0.000 1.047 86 I HN 0.449 nan 8.210 nan 0.000 0.422 87 H N 1.669 120.764 119.070 0.041 0.000 2.256 87 H HA -0.129 4.426 4.556 -0.001 0.000 0.301 87 H C 2.148 177.478 175.328 0.002 0.000 1.062 87 H CA 2.107 58.191 56.048 0.061 0.000 1.283 87 H CB -0.044 29.816 29.762 0.164 0.000 1.379 87 H HN 0.189 nan 8.280 nan 0.000 0.493 88 N N 0.866 119.691 118.700 0.208 0.000 2.133 88 N HA -0.260 4.479 4.740 -0.001 0.000 0.193 88 N C 1.966 177.480 175.510 0.006 0.000 1.012 88 N CA 1.367 54.480 53.050 0.105 0.000 0.871 88 N CB -0.719 37.812 38.487 0.074 0.000 1.011 88 N HN 0.560 nan 8.380 nan 0.000 0.435 89 A N 2.043 124.856 122.820 -0.011 0.000 1.845 89 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 89 A C 2.464 180.019 177.584 -0.049 0.000 1.195 89 A CA 1.048 53.068 52.037 -0.028 0.000 0.616 89 A CB -0.816 18.163 19.000 -0.035 0.000 0.832 89 A HN 0.190 nan 8.150 nan 0.000 0.443 90 L N -1.919 119.242 121.223 -0.103 0.000 1.971 90 L HA -0.276 4.063 4.340 -0.001 0.000 0.215 90 L C 2.805 179.649 176.870 -0.043 0.000 1.072 90 L CA 2.196 56.981 54.840 -0.091 0.000 0.758 90 L CB -0.791 41.174 42.059 -0.157 0.000 0.889 90 L HN 0.398 nan 8.230 nan 0.000 0.433 91 M N 0.730 120.260 119.600 -0.118 0.000 2.088 91 M HA -0.181 4.299 4.480 -0.001 0.000 0.256 91 M C 2.166 178.494 176.300 0.047 0.000 1.071 91 M CA 2.158 57.429 55.300 -0.048 0.000 1.097 91 M CB -1.243 31.295 32.600 -0.104 0.000 1.315 91 M HN 0.290 nan 8.290 nan 0.000 0.406 92 G N -1.421 107.387 108.800 0.015 0.000 2.597 92 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.222 92 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.222 92 G C 0.695 175.617 174.900 0.037 0.000 1.135 92 G CA 1.590 46.706 45.100 0.027 0.000 0.759 92 G HN 0.535 nan 8.290 nan 0.000 0.595 93 T N 1.663 116.241 114.554 0.039 0.000 3.182 93 T HA 0.614 4.964 4.350 -0.001 0.000 0.274 93 T C 0.390 175.122 174.700 0.053 0.000 0.997 93 T CA 0.760 62.879 62.100 0.032 0.000 1.082 93 T CB -0.169 68.710 68.868 0.019 0.000 1.005 93 T HN 0.895 nan 8.240 nan 0.000 0.688 94 R N 0.000 120.519 120.500 0.032 0.000 2.786 94 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 94 R CA 0.000 56.104 56.100 0.007 0.000 0.921 94 R CB 0.000 30.402 30.300 0.171 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535