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 2ocf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDVPTKLEVV AATPTSLLIS WDAPAVTVRY YRITYGETGG NSPVQEFTVP DATA SEQUENCE GSKSTATISG LKPGVDYTIT VYAVTGLRLM LAGSKPISIN YRT 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 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 D N -0.980 119.441 120.400 0.034 0.000 2.475 3 D HA 0.508 5.148 4.640 0.001 0.000 0.306 3 D C -0.383 175.939 176.300 0.037 0.000 1.304 3 D CA 0.003 54.021 54.000 0.031 0.000 0.862 3 D CB 0.770 41.582 40.800 0.019 0.000 1.306 3 D HN 0.546 nan 8.370 nan 0.000 0.494 4 V N 0.397 120.340 119.914 0.048 0.000 3.087 4 V HA 0.505 4.625 4.120 0.001 0.000 0.306 4 V C -2.503 173.640 176.094 0.082 0.000 1.187 4 V CA -2.180 60.154 62.300 0.057 0.000 0.999 4 V CB 2.751 34.592 31.823 0.030 0.000 1.049 4 V HN -0.166 nan 8.190 nan 0.000 0.431 5 P HA 0.211 nan 4.420 nan 0.000 0.265 5 P C -0.579 176.770 177.300 0.080 0.000 1.187 5 P CA 0.705 63.892 63.100 0.146 0.000 0.766 5 P CB 0.403 32.125 31.700 0.036 0.000 0.820 6 T N 1.085 115.714 114.554 0.125 0.000 2.787 6 T HA 0.413 4.764 4.350 0.001 0.000 0.297 6 T C -0.749 174.014 174.700 0.104 0.000 1.221 6 T CA -0.832 61.315 62.100 0.079 0.000 1.006 6 T CB 0.578 69.479 68.868 0.055 0.000 1.328 6 T HN 0.453 nan 8.240 nan 0.000 0.509 7 K N 1.574 122.014 120.400 0.066 0.000 3.244 7 K HA -0.112 4.208 4.320 0.001 0.000 0.270 7 K C -0.521 176.136 176.600 0.094 0.000 1.016 7 K CA 0.149 56.473 56.287 0.062 0.000 0.754 7 K CB -1.369 31.159 32.500 0.047 0.000 1.326 7 K HN 0.528 nan 8.250 nan 0.000 0.465 8 L N 2.341 123.618 121.223 0.090 0.000 2.410 8 L HA 0.252 4.592 4.340 0.001 0.000 0.273 8 L C 0.208 177.115 176.870 0.061 0.000 1.152 8 L CA 0.853 55.756 54.840 0.105 0.000 0.855 8 L CB 0.436 42.504 42.059 0.015 0.000 1.129 8 L HN 0.642 nan 8.230 nan 0.000 0.463 9 E N 3.430 123.666 120.200 0.059 0.000 2.409 9 E HA 0.230 4.580 4.350 0.001 0.000 0.280 9 E C -1.891 174.680 176.600 -0.048 0.000 1.079 9 E CA -0.930 55.474 56.400 0.006 0.000 0.840 9 E CB 1.717 31.421 29.700 0.007 0.000 1.309 9 E HN 0.264 nan 8.360 nan 0.000 0.447 10 V N 2.679 122.505 119.914 -0.147 0.000 2.408 10 V HA 0.054 4.174 4.120 0.001 0.000 0.267 10 V C 1.038 177.004 176.094 -0.214 0.000 1.047 10 V CA -0.055 62.065 62.300 -0.300 0.000 0.937 10 V CB 1.041 32.387 31.823 -0.796 0.000 0.999 10 V HN 0.665 nan 8.190 nan 0.000 0.472 11 V N 4.807 124.629 119.914 -0.153 0.000 2.300 11 V HA 0.212 4.332 4.120 0.001 0.000 0.241 11 V C 0.949 176.987 176.094 -0.092 0.000 1.034 11 V CA 1.596 63.836 62.300 -0.100 0.000 1.021 11 V CB -0.317 31.456 31.823 -0.083 0.000 0.662 11 V HN 0.872 nan 8.190 nan 0.000 0.458 12 A N -1.164 121.594 122.820 -0.104 0.000 2.485 12 A HA 0.946 5.266 4.320 0.001 0.000 0.292 12 A C -0.874 176.661 177.584 -0.082 0.000 1.147 12 A CA -0.063 51.933 52.037 -0.068 0.000 0.750 12 A CB 1.837 20.809 19.000 -0.046 0.000 1.331 12 A HN 0.933 nan 8.150 nan 0.000 0.419 13 A N 0.040 122.849 122.820 -0.018 0.000 2.540 13 A HA 0.746 5.066 4.320 0.001 0.000 0.297 13 A C -0.291 177.319 177.584 0.043 0.000 1.056 13 A CA 0.221 52.272 52.037 0.023 0.000 0.700 13 A CB 0.763 19.843 19.000 0.133 0.000 1.280 13 A HN 1.955 nan 8.150 nan 0.000 0.398 14 T N -0.230 114.343 114.554 0.032 0.000 2.937 14 T HA 0.695 5.045 4.350 0.001 0.000 0.283 14 T C -2.007 172.726 174.700 0.055 0.000 1.012 14 T CA -1.824 60.297 62.100 0.034 0.000 0.997 14 T CB 1.113 69.988 68.868 0.011 0.000 1.136 14 T HN 0.174 nan 8.240 nan 0.000 0.551 15 P HA -0.133 nan 4.420 nan 0.000 0.218 15 P C 1.279 178.617 177.300 0.063 0.000 1.150 15 P CA 1.701 64.835 63.100 0.058 0.000 0.841 15 P CB -0.131 31.593 31.700 0.041 0.000 0.784 16 T N -7.706 106.870 114.554 0.036 0.000 2.975 16 T HA 0.271 4.621 4.350 0.001 0.000 0.257 16 T C 0.728 175.412 174.700 -0.027 0.000 1.003 16 T CA -0.153 61.958 62.100 0.019 0.000 0.932 16 T CB 0.153 69.027 68.868 0.010 0.000 1.087 16 T HN -0.153 nan 8.240 nan 0.000 0.512 17 S N 0.593 116.274 115.700 -0.031 0.000 2.568 17 S HA 0.806 5.276 4.470 0.001 0.000 0.293 17 S C -1.229 173.328 174.600 -0.070 0.000 1.089 17 S CA -0.784 57.369 58.200 -0.077 0.000 0.945 17 S CB 1.502 64.660 63.200 -0.071 0.000 1.077 17 S HN 0.308 nan 8.310 nan 0.000 0.485 18 L N 2.566 123.717 121.223 -0.120 0.000 2.386 18 L HA 0.622 4.962 4.340 0.001 0.000 0.271 18 L C -1.391 175.411 176.870 -0.113 0.000 0.993 18 L CA -0.934 53.832 54.840 -0.122 0.000 0.819 18 L CB 1.833 43.803 42.059 -0.149 0.000 1.294 18 L HN 0.422 nan 8.230 nan 0.000 0.414 19 L N 5.250 126.409 121.223 -0.107 0.000 2.313 19 L HA 0.682 5.023 4.340 0.001 0.000 0.283 19 L C -0.549 176.273 176.870 -0.079 0.000 1.013 19 L CA -0.202 54.594 54.840 -0.074 0.000 0.816 19 L CB 1.443 43.462 42.059 -0.068 0.000 1.236 19 L HN 0.484 nan 8.230 nan 0.000 0.419 20 I N 1.679 122.239 120.570 -0.016 0.000 2.846 20 I HA 0.954 5.124 4.170 0.001 0.000 0.307 20 I C -0.613 175.535 176.117 0.052 0.000 1.053 20 I CA -0.515 60.798 61.300 0.022 0.000 1.050 20 I CB 2.337 40.388 38.000 0.085 0.000 1.239 20 I HN 0.701 nan 8.210 nan 0.000 0.439 21 S N 2.022 117.756 115.700 0.058 0.000 2.588 21 S HA 0.829 5.300 4.470 0.001 0.000 0.275 21 S C -1.500 173.178 174.600 0.130 0.000 1.130 21 S CA -0.687 57.450 58.200 -0.105 0.000 0.855 21 S CB 1.431 64.504 63.200 -0.212 0.000 1.116 21 S HN 1.044 nan 8.310 nan 0.000 0.472 22 W N -0.282 120.937 121.300 -0.135 0.000 3.075 22 W HA 0.726 5.386 4.660 0.000 0.000 0.334 22 W C -1.896 174.567 176.519 -0.094 0.000 1.243 22 W CA -0.764 56.508 57.345 -0.120 0.000 1.170 22 W CB 0.306 29.670 29.460 -0.161 0.000 1.452 22 W HN 0.399 nan 8.180 nan 0.000 0.572 23 D N 2.096 122.558 120.400 0.103 0.000 2.325 23 D HA 0.426 5.067 4.640 0.001 0.000 0.251 23 D C 0.580 176.984 176.300 0.174 0.000 1.196 23 D CA 0.230 54.257 54.000 0.045 0.000 0.866 23 D CB 1.234 42.063 40.800 0.049 0.000 1.101 23 D HN 0.684 nan 8.370 nan 0.000 0.476 24 A N 4.608 127.501 122.820 0.121 0.000 2.475 24 A HA 0.379 4.700 4.320 0.001 0.000 0.239 24 A C -1.999 175.709 177.584 0.207 0.000 1.087 24 A CA -0.692 51.507 52.037 0.270 0.000 0.779 24 A CB -0.253 18.874 19.000 0.212 0.000 1.036 24 A HN 0.387 nan 8.150 nan 0.000 0.506 25 P HA 0.406 nan 4.420 nan 0.000 0.281 25 P C -0.648 176.707 177.300 0.091 0.000 1.264 25 P CA -0.328 62.851 63.100 0.131 0.000 0.824 25 P CB 1.108 32.879 31.700 0.118 0.000 1.092 26 A N 1.391 124.246 122.820 0.058 0.000 3.037 26 A HA 0.512 4.832 4.320 0.001 0.000 0.272 26 A C -0.258 177.342 177.584 0.027 0.000 1.723 26 A CA -0.103 51.957 52.037 0.039 0.000 1.413 26 A CB -1.313 17.704 19.000 0.028 0.000 1.112 26 A HN 0.330 nan 8.150 nan 0.000 0.606 27 V N -0.679 119.252 119.914 0.028 0.000 3.036 27 V HA 0.181 4.301 4.120 0.001 0.000 0.288 27 V C 0.098 176.188 176.094 -0.007 0.000 1.407 27 V CA -1.042 61.261 62.300 0.006 0.000 0.983 27 V CB 1.189 33.011 31.823 -0.002 0.000 1.128 27 V HN 0.435 nan 8.190 nan 0.000 0.439 28 T N 2.761 117.303 114.554 -0.020 0.000 2.709 28 T HA 0.194 4.544 4.350 0.001 0.000 0.269 28 T C -0.042 174.609 174.700 -0.081 0.000 1.008 28 T CA 0.420 62.496 62.100 -0.040 0.000 1.194 28 T CB 0.024 68.866 68.868 -0.042 0.000 0.986 28 T HN 0.555 nan 8.240 nan 0.000 0.508 29 V N 6.285 126.131 119.914 -0.114 0.000 2.357 29 V HA 0.240 4.360 4.120 0.001 0.000 0.284 29 V C 1.348 177.287 176.094 -0.260 0.000 1.018 29 V CA -0.876 61.281 62.300 -0.238 0.000 0.841 29 V CB 1.635 33.219 31.823 -0.397 0.000 0.991 29 V HN 0.726 nan 8.190 nan 0.000 0.437 30 R N 3.590 123.899 120.500 -0.319 0.000 2.080 30 R HA -0.053 4.288 4.340 0.001 0.000 0.236 30 R C 0.317 176.464 176.300 -0.255 0.000 1.137 30 R CA 1.732 57.638 56.100 -0.322 0.000 0.943 30 R CB -0.446 29.560 30.300 -0.489 0.000 0.846 30 R HN 0.825 nan 8.270 nan 0.000 0.431 31 Y N -5.268 114.925 120.300 -0.178 0.000 2.779 31 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 31 Y C -1.100 174.643 175.900 -0.262 0.000 1.252 31 Y CA -1.893 56.111 58.100 -0.161 0.000 1.072 31 Y CB 0.494 38.942 38.460 -0.021 0.000 1.343 31 Y HN -0.172 nan 8.280 nan 0.000 0.450 32 Y N 0.623 121.130 120.300 0.345 0.000 2.496 32 Y HA 0.750 5.300 4.550 0.001 0.000 0.331 32 Y C -0.023 175.957 175.900 0.133 0.000 1.140 32 Y CA -1.200 57.004 58.100 0.173 0.000 1.166 32 Y CB 1.481 39.976 38.460 0.058 0.000 1.249 32 Y HN 0.278 nan 8.280 nan 0.000 0.479 33 R N 2.314 122.953 120.500 0.231 0.000 2.599 33 R HA 0.509 4.849 4.340 0.001 0.000 0.295 33 R C -1.418 174.861 176.300 -0.036 0.000 0.963 33 R CA -0.717 55.426 56.100 0.072 0.000 0.883 33 R CB 1.822 32.194 30.300 0.120 0.000 1.171 33 R HN 0.568 nan 8.270 nan 0.000 0.450 34 I N 2.192 122.580 120.570 -0.303 0.000 2.377 34 I HA 0.328 4.498 4.170 0.001 0.000 0.293 34 I C 0.703 176.803 176.117 -0.027 0.000 0.987 34 I CA -0.638 60.474 61.300 -0.314 0.000 1.185 34 I CB 1.390 38.970 38.000 -0.699 0.000 1.341 34 I HN 0.511 nan 8.210 nan 0.000 0.455 35 T N 3.728 118.369 114.554 0.146 0.000 2.863 35 T HA 0.788 5.139 4.350 0.001 0.000 0.285 35 T C -0.883 174.018 174.700 0.337 0.000 1.009 35 T CA -0.643 61.606 62.100 0.249 0.000 0.989 35 T CB 1.862 70.869 68.868 0.231 0.000 1.004 35 T HN 0.562 nan 8.240 nan 0.000 0.455 36 Y N -0.559 119.821 120.300 0.132 0.000 2.562 36 Y HA 0.877 5.427 4.550 0.000 0.000 0.345 36 Y C -0.304 175.707 175.900 0.186 0.000 1.045 36 Y CA -1.313 56.871 58.100 0.142 0.000 1.028 36 Y CB 1.536 40.051 38.460 0.092 0.000 1.297 36 Y HN 1.100 nan 8.280 nan 0.000 0.463 37 G N 0.820 109.815 108.800 0.325 0.000 2.673 37 G HA2 0.351 4.312 3.960 0.001 0.000 0.292 37 G HA3 0.351 4.312 3.960 0.001 0.000 0.292 37 G C -2.185 172.914 174.900 0.331 0.000 1.450 37 G CA -1.149 44.101 45.100 0.249 0.000 0.837 37 G HN 0.909 nan 8.290 nan 0.000 0.505 38 E N 0.489 120.766 120.200 0.128 0.000 2.376 38 E HA 0.292 4.642 4.350 0.001 0.000 0.266 38 E C 0.102 176.659 176.600 -0.072 0.000 1.009 38 E CA -0.135 56.150 56.400 -0.192 0.000 0.902 38 E CB 0.434 29.986 29.700 -0.246 0.000 0.972 38 E HN 0.265 nan 8.360 nan 0.000 0.439 39 T N 3.816 118.318 114.554 -0.086 0.000 2.902 39 T HA 0.158 4.509 4.350 0.001 0.000 0.301 39 T C 0.973 175.654 174.700 -0.031 0.000 1.012 39 T CA 0.773 62.858 62.100 -0.024 0.000 1.151 39 T CB 0.551 69.409 68.868 -0.017 0.000 0.946 39 T HN 0.803 nan 8.240 nan 0.000 0.542 40 G N 2.834 111.628 108.800 -0.009 0.000 2.352 40 G HA2 -0.293 3.667 3.960 0.001 0.000 0.295 40 G HA3 -0.293 3.667 3.960 0.001 0.000 0.295 40 G C 1.152 176.041 174.900 -0.018 0.000 0.991 40 G CA 0.573 45.667 45.100 -0.010 0.000 0.796 40 G HN 1.062 nan 8.290 nan 0.000 0.511 41 G N -0.483 108.303 108.800 -0.024 0.000 2.430 41 G HA2 0.078 4.039 3.960 0.001 0.000 0.216 41 G HA3 0.078 4.039 3.960 0.001 0.000 0.216 41 G C 0.946 175.839 174.900 -0.011 0.000 1.146 41 G CA 1.155 46.240 45.100 -0.025 0.000 0.793 41 G HN 1.385 nan 8.290 nan 0.000 0.537 42 N N -1.654 117.044 118.700 -0.003 0.000 2.962 42 N HA -0.211 4.530 4.740 0.001 0.000 0.206 42 N C 0.570 176.081 175.510 0.002 0.000 0.907 42 N CA 0.561 53.611 53.050 0.001 0.000 1.029 42 N CB -1.497 36.989 38.487 -0.001 0.000 1.009 42 N HN 0.284 nan 8.380 nan 0.000 0.587 43 S N 1.252 116.953 115.700 0.001 0.000 2.611 43 S HA 0.273 4.744 4.470 0.001 0.000 0.252 43 S C -2.115 172.484 174.600 -0.000 0.000 1.369 43 S CA -0.415 57.785 58.200 0.001 0.000 0.975 43 S CB 0.358 63.560 63.200 0.003 0.000 0.937 43 S HN 0.232 nan 8.310 nan 0.000 0.584 44 P HA 0.199 nan 4.420 nan 0.000 0.269 44 P C -0.814 176.470 177.300 -0.027 0.000 1.209 44 P CA -0.452 62.640 63.100 -0.014 0.000 0.776 44 P CB 0.248 31.938 31.700 -0.017 0.000 0.876 45 V N 0.147 120.040 119.914 -0.036 0.000 2.837 45 V HA 0.481 4.601 4.120 0.001 0.000 0.310 45 V C -0.019 175.991 176.094 -0.140 0.000 1.059 45 V CA -0.733 61.521 62.300 -0.078 0.000 1.004 45 V CB 1.339 33.145 31.823 -0.028 0.000 1.045 45 V HN 0.368 nan 8.190 nan 0.000 0.465 46 Q N 1.232 120.833 119.800 -0.331 0.000 2.212 46 Q HA 0.646 4.986 4.340 0.001 0.000 0.238 46 Q C -0.553 175.353 176.000 -0.157 0.000 0.955 46 Q CA -0.150 55.448 55.803 -0.341 0.000 0.906 46 Q CB 1.411 29.763 28.738 -0.643 0.000 1.215 46 Q HN 0.949 nan 8.270 nan 0.000 0.478 47 E N 0.811 121.061 120.200 0.083 0.000 2.352 47 E HA 0.519 4.869 4.350 0.001 0.000 0.280 47 E C -1.795 175.011 176.600 0.343 0.000 0.930 47 E CA -0.529 55.985 56.400 0.189 0.000 0.765 47 E CB 1.024 30.762 29.700 0.064 0.000 1.219 47 E HN 0.465 nan 8.360 nan 0.000 0.434 48 F N -0.818 119.209 119.950 0.128 0.000 2.711 48 F HA 0.688 5.215 4.527 0.000 0.000 0.313 48 F C -1.242 174.605 175.800 0.078 0.000 1.141 48 F CA -0.820 57.233 58.000 0.088 0.000 0.941 48 F CB 1.542 40.607 39.000 0.108 0.000 1.349 48 F HN 0.151 nan 8.300 nan 0.000 0.464 49 T N 1.738 116.340 114.554 0.079 0.000 2.855 49 T HA 0.652 5.002 4.350 0.001 0.000 0.281 49 T C -1.338 173.405 174.700 0.073 0.000 1.007 49 T CA -0.747 61.329 62.100 -0.041 0.000 1.009 49 T CB 1.851 70.635 68.868 -0.141 0.000 0.983 49 T HN 0.682 nan 8.240 nan 0.000 0.455 50 V N 4.536 124.519 119.914 0.114 0.000 2.588 50 V HA 0.453 4.573 4.120 0.001 0.000 0.304 50 V C -2.429 173.858 176.094 0.322 0.000 1.042 50 V CA -2.603 59.843 62.300 0.243 0.000 0.877 50 V CB 2.251 34.253 31.823 0.299 0.000 0.996 50 V HN 0.673 nan 8.190 nan 0.000 0.425 51 P HA 0.068 nan 4.420 nan 0.000 0.264 51 P C 0.855 178.333 177.300 0.297 0.000 1.179 51 P CA 0.466 63.708 63.100 0.236 0.000 0.763 51 P CB 0.654 32.451 31.700 0.161 0.000 0.806 52 G N 1.604 110.521 108.800 0.196 0.000 2.598 52 G HA2 -0.182 3.779 3.960 0.001 0.000 0.215 52 G HA3 -0.182 3.779 3.960 0.001 0.000 0.215 52 G C 1.315 176.333 174.900 0.197 0.000 1.131 52 G CA 0.681 45.837 45.100 0.092 0.000 0.785 52 G HN 0.571 nan 8.290 nan 0.000 0.539 53 S N -0.664 115.132 115.700 0.161 0.000 2.496 53 S HA 0.206 4.676 4.470 0.001 0.000 0.224 53 S C 1.077 175.751 174.600 0.122 0.000 0.996 53 S CA 0.123 58.395 58.200 0.119 0.000 0.927 53 S CB 0.268 63.513 63.200 0.074 0.000 0.774 53 S HN 0.301 nan 8.310 nan 0.000 0.524 54 K N 1.404 121.910 120.400 0.176 0.000 2.102 54 K HA 0.430 4.750 4.320 0.001 0.000 0.244 54 K C 0.262 176.871 176.600 0.015 0.000 1.021 54 K CA 0.287 56.625 56.287 0.085 0.000 0.913 54 K CB 0.791 33.354 32.500 0.105 0.000 1.062 54 K HN 0.333 nan 8.250 nan 0.000 0.485 55 S N -1.569 113.900 115.700 -0.386 0.000 3.029 55 S HA 0.090 4.561 4.470 0.001 0.000 0.244 55 S C -0.628 172.964 174.600 -1.678 0.000 0.814 55 S CA -0.619 56.879 58.200 -1.171 0.000 1.148 55 S CB -0.146 62.567 63.200 -0.813 0.000 1.253 55 S HN 0.677 nan 8.310 nan 0.000 0.555 56 T N -1.485 112.481 114.554 -0.980 0.000 2.821 56 T HA 0.903 5.253 4.350 0.001 0.000 0.306 56 T C -0.974 173.684 174.700 -0.070 0.000 1.313 56 T CA -0.398 61.357 62.100 -0.576 0.000 1.012 56 T CB 1.398 70.071 68.868 -0.324 0.000 1.298 56 T HN 1.412 nan 8.240 nan 0.000 0.502 57 A N 1.255 124.146 122.820 0.119 0.000 2.589 57 A HA 0.811 5.132 4.320 0.001 0.000 0.296 57 A C -0.153 177.524 177.584 0.155 0.000 1.062 57 A CA -0.795 51.384 52.037 0.237 0.000 0.686 57 A CB 1.181 20.435 19.000 0.424 0.000 1.282 57 A HN 1.428 nan 8.150 nan 0.000 0.404 58 T N -0.034 114.578 114.554 0.097 0.000 2.928 58 T HA 0.769 5.120 4.350 0.001 0.000 0.284 58 T C -0.122 174.509 174.700 -0.113 0.000 1.008 58 T CA -0.434 61.653 62.100 -0.021 0.000 1.057 58 T CB 0.919 69.746 68.868 -0.068 0.000 1.018 58 T HN 0.493 nan 8.240 nan 0.000 0.493 59 I N 2.285 122.728 120.570 -0.212 0.000 2.466 59 I HA 0.460 4.630 4.170 0.001 0.000 0.289 59 I C 0.103 176.008 176.117 -0.354 0.000 1.026 59 I CA -0.738 60.305 61.300 -0.429 0.000 1.078 59 I CB 2.102 39.790 38.000 -0.520 0.000 1.249 59 I HN 0.935 nan 8.210 nan 0.000 0.429 60 S N 2.722 118.220 115.700 -0.336 0.000 2.709 60 S HA 0.817 5.287 4.470 0.001 0.000 0.302 60 S C 0.419 174.943 174.600 -0.127 0.000 1.127 60 S CA -0.202 57.881 58.200 -0.196 0.000 0.905 60 S CB 1.844 64.954 63.200 -0.149 0.000 1.151 60 S HN 1.194 nan 8.310 nan 0.000 0.510 61 G N 0.169 108.929 108.800 -0.067 0.000 2.225 61 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 61 G HA3 -0.180 3.780 3.960 0.001 0.000 0.264 61 G C -0.294 174.620 174.900 0.023 0.000 1.060 61 G CA 0.275 45.369 45.100 -0.010 0.000 0.833 61 G HN 0.741 nan 8.290 nan 0.000 0.498 62 L N -0.551 120.665 121.223 -0.012 0.000 2.399 62 L HA 0.427 4.767 4.340 0.001 0.000 0.266 62 L C 0.971 177.945 176.870 0.173 0.000 1.114 62 L CA -0.798 54.059 54.840 0.028 0.000 0.804 62 L CB 0.866 42.819 42.059 -0.178 0.000 1.146 62 L HN 0.055 nan 8.230 nan 0.000 0.451 63 K N 2.638 123.236 120.400 0.329 0.000 2.349 63 K HA 0.256 4.577 4.320 0.001 0.000 0.289 63 K C -2.350 174.369 176.600 0.198 0.000 1.064 63 K CA -1.739 54.675 56.287 0.212 0.000 0.947 63 K CB 0.274 32.874 32.500 0.167 0.000 1.007 63 K HN 0.215 nan 8.250 nan 0.000 0.478 64 P HA -0.120 nan 4.420 nan 0.000 0.265 64 P C 0.775 178.122 177.300 0.078 0.000 1.187 64 P CA 0.849 64.009 63.100 0.100 0.000 0.766 64 P CB 0.495 32.233 31.700 0.063 0.000 0.820 65 G N 0.649 109.490 108.800 0.068 0.000 2.189 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.267 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.267 65 G C 0.232 175.132 174.900 0.000 0.000 0.975 65 G CA 0.105 45.220 45.100 0.026 0.000 0.644 65 G HN 0.532 nan 8.290 nan 0.000 0.537 66 V N 0.239 120.160 119.914 0.013 0.000 2.863 66 V HA 0.560 4.680 4.120 0.001 0.000 0.307 66 V C 0.253 176.250 176.094 -0.162 0.000 1.061 66 V CA -0.272 61.956 62.300 -0.119 0.000 1.024 66 V CB 1.823 33.500 31.823 -0.243 0.000 1.049 66 V HN 0.290 nan 8.190 nan 0.000 0.471 67 D N 0.998 121.252 120.400 -0.243 0.000 2.329 67 D HA 0.391 5.031 4.640 0.001 0.000 0.232 67 D C -1.161 174.992 176.300 -0.244 0.000 1.088 67 D CA 0.015 53.924 54.000 -0.151 0.000 0.835 67 D CB 0.485 41.227 40.800 -0.095 0.000 1.078 67 D HN 0.342 nan 8.370 nan 0.000 0.495 68 Y N 1.200 121.558 120.300 0.096 0.000 2.457 68 Y HA 0.439 4.989 4.550 0.001 0.000 0.333 68 Y C 0.815 176.791 175.900 0.126 0.000 1.119 68 Y CA -0.721 57.458 58.100 0.133 0.000 1.143 68 Y CB 2.048 40.622 38.460 0.191 0.000 1.230 68 Y HN 0.138 nan 8.280 nan 0.000 0.469 69 T N 4.247 118.976 114.554 0.291 0.000 2.771 69 T HA 0.597 4.947 4.350 0.001 0.000 0.281 69 T C -0.569 174.263 174.700 0.220 0.000 0.982 69 T CA -0.453 61.765 62.100 0.197 0.000 0.978 69 T CB 0.030 68.972 68.868 0.124 0.000 0.930 69 T HN 0.321 nan 8.240 nan 0.000 0.447 70 I N 2.723 123.388 120.570 0.159 0.000 2.474 70 I HA 0.524 4.694 4.170 0.001 0.000 0.294 70 I C 0.076 176.194 176.117 0.001 0.000 1.005 70 I CA -0.624 60.746 61.300 0.117 0.000 1.113 70 I CB 2.248 40.301 38.000 0.088 0.000 1.289 70 I HN 0.471 nan 8.210 nan 0.000 0.436 71 T N 4.590 119.108 114.554 -0.060 0.000 2.971 71 T HA 0.488 4.838 4.350 0.001 0.000 0.304 71 T C -0.747 173.717 174.700 -0.394 0.000 1.038 71 T CA -0.515 61.436 62.100 -0.248 0.000 1.007 71 T CB 2.112 70.818 68.868 -0.269 0.000 1.055 71 T HN 0.181 nan 8.240 nan 0.000 0.451 72 V N 3.684 123.265 119.914 -0.554 0.000 2.409 72 V HA 0.468 4.588 4.120 0.001 0.000 0.291 72 V C -1.276 174.480 176.094 -0.564 0.000 1.020 72 V CA -0.872 61.063 62.300 -0.607 0.000 0.848 72 V CB 0.789 32.050 31.823 -0.937 0.000 0.990 72 V HN 0.820 nan 8.190 nan 0.000 0.430 73 Y N 2.548 122.753 120.300 -0.159 0.000 2.331 73 Y HA 0.677 5.227 4.550 0.001 0.000 0.338 73 Y C 0.559 176.480 175.900 0.035 0.000 0.992 73 Y CA -0.615 57.452 58.100 -0.054 0.000 1.121 73 Y CB 1.792 40.233 38.460 -0.032 0.000 1.184 73 Y HN 0.690 nan 8.280 nan 0.000 0.469 74 A N 3.792 126.707 122.820 0.159 0.000 2.279 74 A HA 0.561 4.882 4.320 0.001 0.000 0.306 74 A C -0.752 176.800 177.584 -0.054 0.000 1.300 74 A CA -0.581 51.489 52.037 0.055 0.000 0.925 74 A CB -0.131 18.904 19.000 0.058 0.000 1.152 74 A HN 0.571 nan 8.150 nan 0.000 0.544 75 V N 4.468 124.277 119.914 -0.176 0.000 2.368 75 V HA 0.296 4.416 4.120 0.001 0.000 0.266 75 V C 0.732 176.600 176.094 -0.376 0.000 1.045 75 V CA 0.411 62.543 62.300 -0.280 0.000 0.899 75 V CB 0.431 32.012 31.823 -0.403 0.000 1.006 75 V HN 1.095 nan 8.190 nan 0.000 0.470 76 T N 3.125 117.539 114.554 -0.234 0.000 2.709 76 T HA 0.505 4.855 4.350 0.001 0.000 0.174 76 T C 0.517 175.122 174.700 -0.159 0.000 0.774 76 T CA 0.363 62.348 62.100 -0.192 0.000 1.309 76 T CB 0.617 69.414 68.868 -0.118 0.000 2.586 76 T HN 0.739 nan 8.240 nan 0.000 0.401 77 G N -0.324 108.415 108.800 -0.102 0.000 2.680 77 G HA2 0.606 4.566 3.960 0.001 0.000 0.290 77 G HA3 0.606 4.566 3.960 0.001 0.000 0.290 77 G C 0.361 175.228 174.900 -0.055 0.000 1.355 77 G CA -0.677 44.377 45.100 -0.076 0.000 0.903 77 G HN 0.479 nan 8.290 nan 0.000 0.474 78 L N -0.020 121.177 121.223 -0.042 0.000 1.990 78 L HA -0.174 4.166 4.340 0.001 0.000 0.213 78 L C 3.222 180.077 176.870 -0.024 0.000 1.072 78 L CA 2.596 57.418 54.840 -0.030 0.000 0.755 78 L CB -0.146 41.899 42.059 -0.023 0.000 0.889 78 L HN 0.836 nan 8.230 nan 0.000 0.432 79 R N -0.038 120.448 120.500 -0.023 0.000 2.082 79 R HA -0.207 4.134 4.340 0.001 0.000 0.234 79 R C 2.170 178.460 176.300 -0.017 0.000 1.136 79 R CA 1.858 57.947 56.100 -0.018 0.000 0.935 79 R CB -0.780 29.510 30.300 -0.016 0.000 0.842 79 R HN 0.223 nan 8.270 nan 0.000 0.430 80 L N 0.677 121.887 121.223 -0.023 0.000 1.990 80 L HA -0.205 4.136 4.340 0.001 0.000 0.213 80 L C 2.716 179.577 176.870 -0.015 0.000 1.072 80 L CA 2.269 57.097 54.840 -0.020 0.000 0.755 80 L CB -1.374 40.667 42.059 -0.029 0.000 0.889 80 L HN 0.431 nan 8.230 nan 0.000 0.432 81 M N -0.787 118.800 119.600 -0.021 0.000 2.106 81 M HA -0.252 4.229 4.480 0.001 0.000 0.259 81 M C 2.428 178.728 176.300 -0.001 0.000 1.068 81 M CA 1.689 56.983 55.300 -0.010 0.000 1.100 81 M CB -0.520 32.070 32.600 -0.018 0.000 1.351 81 M HN 0.202 nan 8.290 nan 0.000 0.404 82 L N 0.053 121.273 121.223 -0.005 0.000 1.976 82 L HA -0.178 4.162 4.340 0.001 0.000 0.209 82 L C 2.939 179.810 176.870 0.001 0.000 1.071 82 L CA 1.401 56.241 54.840 -0.002 0.000 0.746 82 L CB -0.875 41.181 42.059 -0.005 0.000 0.890 82 L HN 0.315 nan 8.230 nan 0.000 0.432 83 A N 0.100 122.919 122.820 -0.002 0.000 1.948 83 A HA -0.099 4.222 4.320 0.001 0.000 0.220 83 A C 1.564 179.150 177.584 0.003 0.000 1.177 83 A CA 1.380 53.417 52.037 -0.000 0.000 0.636 83 A CB -1.515 17.484 19.000 -0.002 0.000 0.815 83 A HN 0.433 nan 8.150 nan 0.000 0.449 84 G N -0.773 108.029 108.800 0.004 0.000 2.732 84 G HA2 0.344 4.304 3.960 0.001 0.000 0.244 84 G HA3 0.344 4.304 3.960 0.001 0.000 0.244 84 G C 0.415 175.322 174.900 0.012 0.000 1.226 84 G CA 0.464 45.569 45.100 0.009 0.000 0.860 84 G HN 0.811 nan 8.290 nan 0.000 0.583 85 S N -0.749 114.959 115.700 0.012 0.000 2.669 85 S HA 0.287 4.758 4.470 0.001 0.000 0.270 85 S C 0.526 175.133 174.600 0.012 0.000 1.225 85 S CA -0.610 57.597 58.200 0.010 0.000 0.991 85 S CB 0.864 64.068 63.200 0.007 0.000 0.987 85 S HN 0.656 nan 8.310 nan 0.000 0.552 86 K N 1.966 122.371 120.400 0.010 0.000 2.511 86 K HA 0.119 4.440 4.320 0.001 0.000 0.280 86 K C -2.018 174.570 176.600 -0.019 0.000 1.008 86 K CA -1.075 55.217 56.287 0.008 0.000 1.050 86 K CB 0.005 32.509 32.500 0.005 0.000 0.889 86 K HN 0.519 nan 8.250 nan 0.000 0.484 87 P HA 0.019 nan 4.420 nan 0.000 0.272 87 P C -0.285 176.918 177.300 -0.162 0.000 1.223 87 P CA -0.113 62.899 63.100 -0.147 0.000 0.784 87 P CB 0.584 32.085 31.700 -0.332 0.000 0.923 88 I N 1.467 121.932 120.570 -0.175 0.000 2.441 88 I HA 0.205 4.376 4.170 0.001 0.000 0.287 88 I C 0.295 176.310 176.117 -0.170 0.000 1.049 88 I CA 0.256 61.477 61.300 -0.132 0.000 1.381 88 I CB 0.677 38.621 38.000 -0.093 0.000 1.409 88 I HN 0.469 nan 8.210 nan 0.000 0.523 89 S N 7.869 123.505 115.700 -0.106 0.000 2.632 89 S HA 0.834 5.304 4.470 0.001 0.000 0.289 89 S C -0.656 173.929 174.600 -0.024 0.000 1.115 89 S CA -0.697 57.452 58.200 -0.085 0.000 0.889 89 S CB 1.912 65.070 63.200 -0.070 0.000 1.116 89 S HN 0.674 nan 8.310 nan 0.000 0.486 90 I N -0.718 119.857 120.570 0.008 0.000 3.195 90 I HA 0.713 4.883 4.170 0.001 0.000 0.313 90 I C -1.717 174.458 176.117 0.097 0.000 1.237 90 I CA -1.151 60.180 61.300 0.051 0.000 0.963 90 I CB 2.130 40.167 38.000 0.062 0.000 1.278 90 I HN 0.503 nan 8.210 nan 0.000 0.460 91 N N 1.856 120.628 118.700 0.120 0.000 2.342 91 N HA 0.587 5.327 4.740 0.001 0.000 0.293 91 N C -1.930 173.715 175.510 0.224 0.000 1.026 91 N CA -0.367 52.770 53.050 0.145 0.000 0.857 91 N CB 1.660 40.196 38.487 0.081 0.000 1.256 91 N HN 0.726 nan 8.380 nan 0.000 0.484 92 Y N 0.220 120.579 120.300 0.098 0.000 2.441 92 Y HA 0.345 4.895 4.550 0.001 0.000 0.334 92 Y C -0.784 175.195 175.900 0.131 0.000 1.061 92 Y CA -0.948 57.209 58.100 0.095 0.000 1.032 92 Y CB 1.466 39.977 38.460 0.085 0.000 1.266 92 Y HN 0.405 nan 8.280 nan 0.000 0.441 93 R N 3.981 124.280 120.500 -0.336 0.000 2.312 93 R HA 0.494 4.834 4.340 0.001 0.000 0.311 93 R C -0.685 175.549 176.300 -0.109 0.000 1.004 93 R CA -0.139 55.874 56.100 -0.145 0.000 0.902 93 R CB 1.521 31.715 30.300 -0.175 0.000 1.073 93 R HN 0.791 nan 8.270 nan 0.000 0.457 94 T N 0.000 114.633 114.554 0.132 0.000 3.816 94 T HA 0.000 4.350 4.350 0.001 0.000 0.228 94 T CA 0.000 62.219 62.100 0.198 0.000 1.349 94 T CB 0.000 69.053 68.868 0.308 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658