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 2p92_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITVDITVNDE GKVTDVIXDG XXXXXXXXXX IVCAGASAVL FGSVNAIIGL DATA SEQUENCE TSERPDINYD DNGGHFHIRS VDTNNDEAQL ILQTXLVSLQ TIEEEYNENI DATA SEQUENCE RLNYK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.108 176.117 -0.016 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 3 T N 4.433 118.973 114.554 -0.024 0.000 2.829 3 T HA 0.699 5.050 4.350 0.002 0.000 0.280 3 T C -0.670 173.988 174.700 -0.069 0.000 0.999 3 T CA -0.669 61.405 62.100 -0.042 0.000 0.983 3 T CB 2.140 70.988 68.868 -0.034 0.000 0.968 3 T HN 0.242 nan 8.240 nan 0.000 0.446 4 V N 3.184 123.037 119.914 -0.102 0.000 2.443 4 V HA 0.382 4.504 4.120 0.002 0.000 0.293 4 V C -0.847 175.132 176.094 -0.191 0.000 1.021 4 V CA -0.997 61.218 62.300 -0.143 0.000 0.848 4 V CB 1.683 33.416 31.823 -0.149 0.000 0.998 4 V HN 0.803 nan 8.190 nan 0.000 0.424 5 D N 4.564 124.859 120.400 -0.175 0.000 2.232 5 D HA 0.642 5.283 4.640 0.002 0.000 0.242 5 D C -0.494 175.692 176.300 -0.191 0.000 1.093 5 D CA 0.066 53.954 54.000 -0.186 0.000 0.845 5 D CB 2.054 42.773 40.800 -0.136 0.000 1.124 5 D HN 0.366 nan 8.370 nan 0.000 0.467 6 I N 1.498 121.934 120.570 -0.224 0.000 2.418 6 I HA 0.210 4.381 4.170 0.002 0.000 0.287 6 I C -0.040 176.051 176.117 -0.043 0.000 1.008 6 I CA -0.377 60.835 61.300 -0.147 0.000 1.104 6 I CB 1.990 39.864 38.000 -0.209 0.000 1.264 6 I HN 0.056 nan 8.210 nan 0.000 0.438 7 T N 5.716 120.265 114.554 -0.008 0.000 2.758 7 T HA 0.519 4.870 4.350 0.002 0.000 0.285 7 T C -0.288 174.439 174.700 0.045 0.000 0.981 7 T CA -0.478 61.638 62.100 0.026 0.000 0.965 7 T CB 1.261 70.139 68.868 0.017 0.000 0.927 7 T HN 0.153 nan 8.240 nan 0.000 0.448 8 V N 5.309 125.260 119.914 0.062 0.000 2.417 8 V HA 0.389 4.510 4.120 0.002 0.000 0.291 8 V C 0.342 176.459 176.094 0.039 0.000 1.024 8 V CA -1.205 61.127 62.300 0.053 0.000 0.861 8 V CB 1.369 33.231 31.823 0.066 0.000 0.985 8 V HN 0.950 nan 8.190 nan 0.000 0.436 9 N N 2.847 121.565 118.700 0.030 0.000 2.327 9 N HA 0.120 4.861 4.740 0.002 0.000 0.257 9 N C 0.527 176.048 175.510 0.018 0.000 1.281 9 N CA -0.478 52.586 53.050 0.024 0.000 0.942 9 N CB 0.355 38.855 38.487 0.021 0.000 1.199 9 N HN 0.439 nan 8.380 nan 0.000 0.532 10 D N -0.714 119.695 120.400 0.015 0.000 2.263 10 D HA -0.117 4.524 4.640 0.002 0.000 0.208 10 D C 0.526 176.831 176.300 0.008 0.000 0.971 10 D CA 1.203 55.209 54.000 0.011 0.000 0.867 10 D CB -0.078 40.728 40.800 0.009 0.000 0.929 10 D HN 0.693 nan 8.370 nan 0.000 0.492 11 E N -0.835 119.371 120.200 0.010 0.000 2.479 11 E HA 0.244 4.596 4.350 0.002 0.000 0.193 11 E C 1.081 177.686 176.600 0.008 0.000 1.049 11 E CA 0.223 56.628 56.400 0.008 0.000 0.870 11 E CB 0.436 30.140 29.700 0.008 0.000 0.944 11 E HN 0.229 nan 8.360 nan 0.000 0.492 12 G N 1.747 110.553 108.800 0.010 0.000 2.141 12 G HA2 -0.226 3.735 3.960 0.002 0.000 0.242 12 G HA3 -0.226 3.735 3.960 0.002 0.000 0.242 12 G C -0.020 174.889 174.900 0.014 0.000 0.982 12 G CA -0.127 44.978 45.100 0.010 0.000 0.662 12 G HN -0.022 nan 8.290 nan 0.000 0.527 13 K N 0.520 120.929 120.400 0.016 0.000 2.156 13 K HA 0.586 4.907 4.320 0.002 0.000 0.271 13 K C 0.425 177.039 176.600 0.023 0.000 0.995 13 K CA -0.805 55.492 56.287 0.017 0.000 0.890 13 K CB 2.129 34.637 32.500 0.014 0.000 1.073 13 K HN 0.103 nan 8.250 nan 0.000 0.454 14 V N 3.491 123.418 119.914 0.023 0.000 2.415 14 V HA -0.010 4.111 4.120 0.002 0.000 0.267 14 V C 1.641 177.750 176.094 0.025 0.000 1.042 14 V CA 0.286 62.602 62.300 0.027 0.000 1.000 14 V CB 0.198 32.034 31.823 0.022 0.000 1.015 14 V HN 0.955 nan 8.190 nan 0.000 0.478 15 T N 0.519 115.093 114.554 0.032 0.000 3.039 15 T HA 0.177 4.528 4.350 0.002 0.000 0.250 15 T C 0.207 174.945 174.700 0.063 0.000 1.052 15 T CA 0.123 62.247 62.100 0.040 0.000 1.125 15 T CB 0.193 69.085 68.868 0.041 0.000 0.908 15 T HN 0.603 nan 8.240 nan 0.000 0.473 16 D N -0.080 120.359 120.400 0.065 0.000 2.947 16 D HA 0.610 5.252 4.640 0.002 0.000 0.224 16 D C -1.710 174.610 176.300 0.033 0.000 1.230 16 D CA -0.525 53.543 54.000 0.114 0.000 0.871 16 D CB 2.813 43.691 40.800 0.131 0.000 1.671 16 D HN 0.063 nan 8.370 nan 0.000 0.507 17 V N 3.073 123.013 119.914 0.043 0.000 2.483 17 V HA 0.581 4.703 4.120 0.002 0.000 0.297 17 V C -0.241 175.805 176.094 -0.081 0.000 1.027 17 V CA -0.473 61.790 62.300 -0.061 0.000 0.855 17 V CB 1.159 32.920 31.823 -0.104 0.000 0.995 17 V HN 0.502 nan 8.190 nan 0.000 0.424 33 V N 1.219 120.928 119.914 -0.342 0.000 2.407 33 V HA -0.201 3.920 4.120 0.002 0.000 0.245 33 V C 2.607 178.625 176.094 -0.126 0.000 1.041 33 V CA 2.224 64.339 62.300 -0.308 0.000 1.040 33 V CB -0.392 31.257 31.823 -0.290 0.000 0.671 33 V HN 0.638 nan 8.190 nan 0.000 0.455 34 C N 0.584 119.835 119.300 -0.082 0.000 2.429 34 C HA -0.062 4.399 4.460 0.002 0.000 0.277 34 C C 3.126 178.123 174.990 0.011 0.000 1.262 34 C CA 0.867 59.875 59.018 -0.017 0.000 1.733 34 C CB -1.157 26.583 27.740 -0.001 0.000 2.010 34 C HN 0.580 nan 8.230 nan 0.000 0.483 35 A N 0.436 123.249 122.820 -0.012 0.000 1.883 35 A HA 0.054 4.375 4.320 0.002 0.000 0.217 35 A C 2.450 180.043 177.584 0.015 0.000 1.186 35 A CA 2.280 54.320 52.037 0.006 0.000 0.624 35 A CB -1.532 17.459 19.000 -0.016 0.000 0.822 35 A HN 0.669 nan 8.150 nan 0.000 0.444 36 G N -0.557 108.233 108.800 -0.016 0.000 2.459 36 G HA2 -0.025 3.936 3.960 0.002 0.000 0.217 36 G HA3 -0.025 3.936 3.960 0.002 0.000 0.217 36 G C 1.811 176.723 174.900 0.020 0.000 1.183 36 G CA 1.742 46.842 45.100 -0.001 0.000 0.776 36 G HN 0.843 nan 8.290 nan 0.000 0.552 37 A N 0.679 123.505 122.820 0.010 0.000 1.877 37 A HA -0.017 4.304 4.320 0.002 0.000 0.216 37 A C 2.730 180.342 177.584 0.047 0.000 1.186 37 A CA 2.412 54.456 52.037 0.013 0.000 0.620 37 A CB -0.752 18.246 19.000 -0.003 0.000 0.822 37 A HN 0.334 nan 8.150 nan 0.000 0.443 38 S N 0.011 115.780 115.700 0.115 0.000 2.359 38 S HA -0.087 4.384 4.470 0.002 0.000 0.224 38 S C 2.331 177.128 174.600 0.329 0.000 1.035 38 S CA 1.312 59.678 58.200 0.276 0.000 1.018 38 S CB -0.589 62.813 63.200 0.336 0.000 0.876 38 S HN 0.829 nan 8.310 nan 0.000 0.448 39 A N 1.156 124.088 122.820 0.188 0.000 1.908 39 A HA -0.079 4.242 4.320 0.002 0.000 0.218 39 A C 2.360 180.022 177.584 0.128 0.000 1.181 39 A CA 1.685 53.811 52.037 0.148 0.000 0.627 39 A CB -0.947 18.097 19.000 0.074 0.000 0.818 39 A HN 0.350 nan 8.150 nan 0.000 0.445 40 V N -0.318 119.641 119.914 0.076 0.000 2.307 40 V HA -0.230 3.891 4.120 0.002 0.000 0.245 40 V C 2.477 178.568 176.094 -0.004 0.000 1.045 40 V CA 1.900 64.218 62.300 0.030 0.000 1.024 40 V CB -0.715 31.112 31.823 0.006 0.000 0.651 40 V HN 0.628 nan 8.190 nan 0.000 0.449 41 L N -1.305 119.887 121.223 -0.051 0.000 2.005 41 L HA -0.161 4.180 4.340 0.002 0.000 0.207 41 L C 2.390 179.150 176.870 -0.182 0.000 1.072 41 L CA 1.927 56.620 54.840 -0.245 0.000 0.744 41 L CB -0.319 41.439 42.059 -0.501 0.000 0.895 41 L HN 0.217 nan 8.230 nan 0.000 0.433 42 F N 0.113 120.069 119.950 0.011 0.000 2.102 42 F HA -0.148 4.381 4.527 0.003 0.000 0.298 42 F C 2.459 178.290 175.800 0.051 0.000 1.105 42 F CA 1.611 59.685 58.000 0.123 0.000 1.239 42 F CB -1.184 37.907 39.000 0.151 0.000 0.991 42 F HN 0.147 nan 8.300 nan 0.000 0.474 43 G N -1.132 107.802 108.800 0.222 0.000 2.421 43 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 43 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 43 G C 1.869 176.810 174.900 0.069 0.000 1.171 43 G CA 1.150 46.322 45.100 0.119 0.000 0.775 43 G HN 0.354 nan 8.290 nan 0.000 0.543 44 S N -0.034 115.686 115.700 0.033 0.000 2.368 44 S HA -0.108 4.363 4.470 0.002 0.000 0.225 44 S C 2.513 177.114 174.600 0.001 0.000 1.030 44 S CA 1.133 59.333 58.200 -0.000 0.000 0.999 44 S CB -0.284 62.894 63.200 -0.037 0.000 0.844 44 S HN 0.183 nan 8.310 nan 0.000 0.459 45 V N 3.057 122.972 119.914 0.002 0.000 2.287 45 V HA -0.202 3.919 4.120 0.002 0.000 0.248 45 V C 2.144 178.268 176.094 0.050 0.000 1.053 45 V CA 1.692 64.007 62.300 0.024 0.000 1.027 45 V CB -0.849 31.012 31.823 0.063 0.000 0.646 45 V HN 0.417 nan 8.190 nan 0.000 0.447 46 N N 0.498 119.244 118.700 0.077 0.000 2.149 46 N HA -0.139 4.602 4.740 0.002 0.000 0.188 46 N C 1.832 177.365 175.510 0.038 0.000 1.019 46 N CA 1.686 54.773 53.050 0.062 0.000 0.857 46 N CB -0.542 37.990 38.487 0.075 0.000 0.997 46 N HN 0.518 nan 8.380 nan 0.000 0.426 47 A N 0.981 123.820 122.820 0.032 0.000 1.898 47 A HA -0.037 4.285 4.320 0.002 0.000 0.216 47 A C 2.336 179.929 177.584 0.014 0.000 1.181 47 A CA 0.831 52.880 52.037 0.020 0.000 0.620 47 A CB -0.618 18.392 19.000 0.016 0.000 0.819 47 A HN 0.205 nan 8.150 nan 0.000 0.442 48 I N -0.279 120.298 120.570 0.012 0.000 2.163 48 I HA -0.274 3.897 4.170 0.002 0.000 0.243 48 I C 2.274 178.397 176.117 0.009 0.000 1.085 48 I CA 1.513 62.817 61.300 0.007 0.000 1.347 48 I CB -0.321 37.680 38.000 0.002 0.000 1.044 48 I HN 0.295 nan 8.210 nan 0.000 0.408 49 I N 0.398 120.976 120.570 0.014 0.000 2.315 49 I HA -0.162 4.010 4.170 0.002 0.000 0.248 49 I C 2.501 178.625 176.117 0.011 0.000 1.117 49 I CA 1.485 62.793 61.300 0.013 0.000 1.404 49 I CB -0.667 37.343 38.000 0.017 0.000 1.071 49 I HN 0.260 nan 8.210 nan 0.000 0.419 50 G N 0.405 109.213 108.800 0.013 0.000 2.494 50 G HA2 0.036 3.998 3.960 0.002 0.000 0.216 50 G HA3 0.036 3.998 3.960 0.002 0.000 0.216 50 G C 1.526 176.431 174.900 0.009 0.000 1.140 50 G CA 0.152 45.258 45.100 0.011 0.000 0.801 50 G HN 0.278 nan 8.290 nan 0.000 0.536 51 L N 0.516 121.744 121.223 0.009 0.000 2.701 51 L HA 0.275 4.616 4.340 0.002 0.000 0.238 51 L C 1.236 178.109 176.870 0.005 0.000 1.106 51 L CA 0.469 55.313 54.840 0.007 0.000 0.898 51 L CB 0.511 42.575 42.059 0.007 0.000 1.188 51 L HN 0.255 nan 8.230 nan 0.000 0.508 52 T N -4.315 110.242 114.554 0.005 0.000 2.864 52 T HA 0.250 4.602 4.350 0.002 0.000 0.289 52 T C 0.820 175.522 174.700 0.004 0.000 1.082 52 T CA 0.091 62.194 62.100 0.004 0.000 1.009 52 T CB 1.759 70.629 68.868 0.004 0.000 1.234 52 T HN -0.008 nan 8.240 nan 0.000 0.526 53 S N -1.139 114.563 115.700 0.003 0.000 2.593 53 S HA 0.145 4.616 4.470 0.002 0.000 0.217 53 S C 0.487 175.088 174.600 0.002 0.000 0.966 53 S CA -0.026 58.175 58.200 0.002 0.000 0.914 53 S CB -0.567 62.635 63.200 0.002 0.000 0.776 53 S HN 0.886 nan 8.310 nan 0.000 0.523 54 E N 2.497 122.698 120.200 0.002 0.000 2.360 54 E HA 0.189 4.540 4.350 0.002 0.000 0.269 54 E C -0.407 176.194 176.600 0.001 0.000 1.022 54 E CA -0.088 56.312 56.400 0.001 0.000 0.887 54 E CB 0.443 30.144 29.700 0.001 0.000 0.990 54 E HN 0.072 nan 8.360 nan 0.000 0.426 55 R N 5.663 126.163 120.500 -0.000 0.000 2.443 55 R HA 0.331 4.672 4.340 0.002 0.000 0.287 55 R C -2.403 173.894 176.300 -0.004 0.000 1.425 55 R CA -2.149 53.950 56.100 -0.001 0.000 1.300 55 R CB 0.715 31.014 30.300 -0.001 0.000 1.129 55 R HN 0.524 nan 8.270 nan 0.000 0.577 56 P HA -0.002 nan 4.420 nan 0.000 0.272 56 P C -0.198 177.090 177.300 -0.020 0.000 1.223 56 P CA -0.224 62.869 63.100 -0.012 0.000 0.784 56 P CB 0.715 32.410 31.700 -0.008 0.000 0.923 57 D N 1.526 121.901 120.400 -0.041 0.000 2.348 57 D HA 0.221 4.862 4.640 0.002 0.000 0.253 57 D C -0.482 175.772 176.300 -0.077 0.000 1.161 57 D CA 0.201 54.164 54.000 -0.061 0.000 0.876 57 D CB 0.042 40.788 40.800 -0.090 0.000 1.160 57 D HN 0.163 nan 8.370 nan 0.000 0.459 58 I N 3.163 123.712 120.570 -0.035 0.000 2.436 58 I HA 0.287 4.458 4.170 0.002 0.000 0.289 58 I C -0.215 175.913 176.117 0.017 0.000 1.010 58 I CA -0.773 60.535 61.300 0.014 0.000 1.098 58 I CB 1.686 39.719 38.000 0.056 0.000 1.266 58 I HN 0.171 nan 8.210 nan 0.000 0.434 59 N N 5.311 124.049 118.700 0.063 0.000 2.372 59 N HA 0.488 5.229 4.740 0.002 0.000 0.285 59 N C -1.600 174.023 175.510 0.188 0.000 1.008 59 N CA -0.665 52.463 53.050 0.131 0.000 0.880 59 N CB 1.834 40.437 38.487 0.193 0.000 1.239 59 N HN 0.467 nan 8.380 nan 0.000 0.484 60 Y N 1.889 122.172 120.300 -0.027 0.000 2.331 60 Y HA 0.339 4.890 4.550 0.002 0.000 0.326 60 Y C -1.661 174.227 175.900 -0.020 0.000 1.020 60 Y CA -0.680 57.333 58.100 -0.146 0.000 1.136 60 Y CB 1.048 39.295 38.460 -0.354 0.000 1.157 60 Y HN 0.507 nan 8.280 nan 0.000 0.444 61 D N 4.673 124.929 120.400 -0.240 0.000 2.433 61 D HA 0.225 4.867 4.640 0.002 0.000 0.236 61 D C -0.861 175.271 176.300 -0.281 0.000 1.026 61 D CA -0.238 53.669 54.000 -0.155 0.000 0.884 61 D CB 1.776 42.562 40.800 -0.025 0.000 1.384 61 D HN 0.629 nan 8.370 nan 0.000 0.477 62 D N 0.716 121.021 120.400 -0.159 0.000 2.701 62 D HA -0.224 4.418 4.640 0.002 0.000 0.235 62 D C -0.564 175.641 176.300 -0.159 0.000 1.155 62 D CA 0.750 54.679 54.000 -0.118 0.000 0.649 62 D CB -1.530 39.224 40.800 -0.076 0.000 1.050 62 D HN 0.662 nan 8.370 nan 0.000 0.425 63 N N -1.504 117.074 118.700 -0.203 0.000 2.738 63 N HA -0.187 4.555 4.740 0.002 0.000 0.249 63 N C 1.053 176.484 175.510 -0.132 0.000 1.047 63 N CA 1.228 54.228 53.050 -0.084 0.000 0.707 63 N CB -1.069 37.431 38.487 0.022 0.000 0.937 63 N HN 0.695 nan 8.380 nan 0.000 0.545 64 G N -2.474 105.968 108.800 -0.596 0.000 2.213 64 G HA2 -0.247 3.714 3.960 0.002 0.000 0.226 64 G HA3 -0.247 3.714 3.960 0.002 0.000 0.226 64 G C 1.177 176.003 174.900 -0.122 0.000 0.992 64 G CA 0.328 45.281 45.100 -0.245 0.000 0.632 64 G HN 0.780 nan 8.290 nan 0.000 0.511 65 G N -0.185 108.531 108.800 -0.140 0.000 2.469 65 G HA2 0.152 4.113 3.960 0.002 0.000 0.220 65 G HA3 0.152 4.113 3.960 0.002 0.000 0.220 65 G C 0.602 175.516 174.900 0.024 0.000 1.136 65 G CA 1.720 46.797 45.100 -0.039 0.000 0.759 65 G HN 1.255 nan 8.290 nan 0.000 0.562 66 H N -2.056 116.931 119.070 -0.138 0.000 2.782 66 H HA 0.600 5.157 4.556 0.002 0.000 0.347 66 H C -2.041 173.281 175.328 -0.010 0.000 1.038 66 H CA -1.310 54.708 56.048 -0.050 0.000 1.255 66 H CB 1.184 30.918 29.762 -0.047 0.000 1.623 66 H HN -0.012 nan 8.280 nan 0.000 0.525 67 F N 6.378 126.003 119.950 -0.543 0.000 2.671 67 F HA 0.260 4.788 4.527 0.001 0.000 0.332 67 F C -1.590 174.028 175.800 -0.304 0.000 1.189 67 F CA -0.666 57.165 58.000 -0.281 0.000 0.988 67 F CB 0.902 39.808 39.000 -0.156 0.000 1.258 67 F HN 0.668 nan 8.300 nan 0.000 0.471 68 H N 7.167 126.302 119.070 0.108 0.000 2.589 68 H HA 0.519 5.076 4.556 0.001 0.000 0.335 68 H C -1.302 174.088 175.328 0.104 0.000 1.019 68 H CA -0.830 55.218 56.048 -0.001 0.000 1.213 68 H CB 1.500 31.260 29.762 -0.004 0.000 1.472 68 H HN 0.580 nan 8.280 nan 0.000 0.508 69 I N 5.810 126.505 120.570 0.208 0.000 2.321 69 I HA 0.278 4.450 4.170 0.002 0.000 0.291 69 I C 0.014 176.150 176.117 0.032 0.000 0.998 69 I CA -0.378 60.948 61.300 0.044 0.000 1.227 69 I CB 1.288 39.264 38.000 -0.039 0.000 1.368 69 I HN 0.423 nan 8.210 nan 0.000 0.466 70 R N 4.735 125.164 120.500 -0.118 0.000 2.437 70 R HA 0.469 4.810 4.340 0.002 0.000 0.310 70 R C -0.739 175.542 176.300 -0.031 0.000 0.955 70 R CA -0.423 55.637 56.100 -0.067 0.000 0.851 70 R CB 1.453 31.650 30.300 -0.172 0.000 1.161 70 R HN 0.644 nan 8.270 nan 0.000 0.446 71 S N 2.145 117.846 115.700 0.002 0.000 2.564 71 S HA 0.065 4.536 4.470 0.002 0.000 0.278 71 S C 0.985 175.584 174.600 -0.002 0.000 1.333 71 S CA -0.744 57.456 58.200 0.000 0.000 1.048 71 S CB 1.724 64.929 63.200 0.008 0.000 0.900 71 S HN 0.487 nan 8.310 nan 0.000 0.505 72 V N 1.077 120.989 119.914 -0.004 0.000 2.599 72 V HA 0.079 4.201 4.120 0.002 0.000 0.237 72 V C 0.702 176.796 176.094 0.001 0.000 1.081 72 V CA 0.714 63.013 62.300 -0.003 0.000 1.107 72 V CB -0.169 31.650 31.823 -0.006 0.000 0.808 72 V HN 0.779 nan 8.190 nan 0.000 0.486 73 D N 1.043 121.443 120.400 0.001 0.000 2.468 73 D HA 0.110 4.751 4.640 0.002 0.000 0.218 73 D C 1.326 177.628 176.300 0.004 0.000 1.155 73 D CA 0.447 54.449 54.000 0.003 0.000 0.924 73 D CB 1.124 41.925 40.800 0.002 0.000 1.029 73 D HN 0.433 nan 8.370 nan 0.000 0.515 74 T N 0.377 114.935 114.554 0.006 0.000 3.072 74 T HA -0.074 4.277 4.350 0.002 0.000 0.266 74 T C 1.042 175.746 174.700 0.007 0.000 1.127 74 T CA 0.561 62.666 62.100 0.008 0.000 1.107 74 T CB -0.272 68.602 68.868 0.010 0.000 0.910 74 T HN 0.242 nan 8.240 nan 0.000 0.513 75 N N 1.503 120.206 118.700 0.005 0.000 2.322 75 N HA 0.105 4.847 4.740 0.002 0.000 0.194 75 N C 0.140 175.653 175.510 0.004 0.000 1.126 75 N CA -0.214 52.839 53.050 0.005 0.000 0.845 75 N CB 0.057 38.546 38.487 0.004 0.000 0.976 75 N HN 0.256 nan 8.380 nan 0.000 0.475 76 N N 1.509 120.211 118.700 0.004 0.000 2.415 76 N HA -0.016 4.725 4.740 0.002 0.000 0.250 76 N C -0.146 175.366 175.510 0.003 0.000 1.127 76 N CA 0.129 53.181 53.050 0.003 0.000 0.945 76 N CB 0.562 39.051 38.487 0.003 0.000 1.196 76 N HN 0.069 nan 8.380 nan 0.000 0.499 77 D N 3.020 123.422 120.400 0.003 0.000 2.149 77 D HA -0.165 4.476 4.640 0.002 0.000 0.198 77 D C 1.070 177.372 176.300 0.003 0.000 0.990 77 D CA 1.495 55.497 54.000 0.003 0.000 0.839 77 D CB 0.378 41.180 40.800 0.003 0.000 0.948 77 D HN 0.609 nan 8.370 nan 0.000 0.460 78 E N 0.862 121.064 120.200 0.003 0.000 2.047 78 E HA -0.048 4.303 4.350 0.002 0.000 0.191 78 E C 2.093 178.694 176.600 0.002 0.000 0.987 78 E CA 1.225 57.627 56.400 0.003 0.000 0.799 78 E CB -0.491 29.211 29.700 0.003 0.000 0.752 78 E HN 0.233 nan 8.360 nan 0.000 0.449 79 A N 0.945 123.766 122.820 0.002 0.000 1.902 79 A HA -0.227 4.094 4.320 0.002 0.000 0.217 79 A C 2.075 179.659 177.584 0.000 0.000 1.181 79 A CA 1.348 53.385 52.037 0.000 0.000 0.623 79 A CB -0.420 18.580 19.000 0.000 0.000 0.818 79 A HN 0.106 nan 8.150 nan 0.000 0.443 80 Q N -0.920 118.881 119.800 0.002 0.000 2.084 80 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 80 Q C 2.119 178.121 176.000 0.004 0.000 0.978 80 Q CA 1.477 57.282 55.803 0.004 0.000 0.844 80 Q CB -0.627 28.114 28.738 0.005 0.000 0.898 80 Q HN 0.595 nan 8.270 nan 0.000 0.426 81 L N 0.650 121.875 121.223 0.003 0.000 2.046 81 L HA -0.130 4.212 4.340 0.002 0.000 0.208 81 L C 2.122 178.993 176.870 0.002 0.000 1.077 81 L CA 1.403 56.245 54.840 0.003 0.000 0.747 81 L CB -0.514 41.547 42.059 0.003 0.000 0.896 81 L HN 0.129 nan 8.230 nan 0.000 0.432 82 I N -1.170 119.401 120.570 0.001 0.000 2.226 82 I HA -0.331 3.840 4.170 0.002 0.000 0.245 82 I C 2.349 178.462 176.117 -0.007 0.000 1.100 82 I CA 1.310 62.609 61.300 -0.002 0.000 1.374 82 I CB -0.343 37.656 38.000 -0.002 0.000 1.057 82 I HN 0.262 nan 8.210 nan 0.000 0.413 83 L N -0.026 121.192 121.223 -0.008 0.000 2.056 83 L HA -0.230 4.111 4.340 0.002 0.000 0.207 83 L C 2.664 179.532 176.870 -0.002 0.000 1.078 83 L CA 1.401 56.233 54.840 -0.013 0.000 0.749 83 L CB -0.597 41.456 42.059 -0.010 0.000 0.901 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 Q N -0.734 119.070 119.800 0.006 0.000 2.084 84 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 84 Q C 0.982 176.990 176.000 0.013 0.000 0.978 84 Q CA 1.093 56.904 55.803 0.014 0.000 0.844 84 Q CB -0.305 28.440 28.738 0.012 0.000 0.898 84 Q HN 0.464 nan 8.270 nan 0.000 0.426 88 V N 0.494 120.429 119.914 0.035 0.000 2.332 88 V HA -0.254 3.867 4.120 0.002 0.000 0.248 88 V C 2.476 178.588 176.094 0.030 0.000 1.055 88 V CA 2.622 64.941 62.300 0.032 0.000 1.038 88 V CB -0.382 31.454 31.823 0.022 0.000 0.651 88 V HN 0.386 nan 8.190 nan 0.000 0.450 89 S N -0.112 115.601 115.700 0.022 0.000 2.383 89 S HA -0.058 4.414 4.470 0.002 0.000 0.227 89 S C 1.875 176.491 174.600 0.026 0.000 1.026 89 S CA 1.323 59.537 58.200 0.022 0.000 0.981 89 S CB -0.289 62.920 63.200 0.015 0.000 0.818 89 S HN 0.476 nan 8.310 nan 0.000 0.472 90 L N 1.198 122.432 121.223 0.018 0.000 2.093 90 L HA -0.115 4.226 4.340 0.002 0.000 0.208 90 L C 2.698 179.591 176.870 0.038 0.000 1.085 90 L CA 1.089 55.938 54.840 0.016 0.000 0.755 90 L CB -0.535 41.516 42.059 -0.013 0.000 0.904 90 L HN 0.319 nan 8.230 nan 0.000 0.435 91 Q N -0.596 119.235 119.800 0.052 0.000 2.124 91 Q HA -0.180 4.162 4.340 0.002 0.000 0.202 91 Q C 2.184 178.217 176.000 0.055 0.000 0.977 91 Q CA 2.031 57.874 55.803 0.067 0.000 0.850 91 Q CB -0.228 28.557 28.738 0.078 0.000 0.901 91 Q HN 0.481 nan 8.270 nan 0.000 0.429 92 T N 1.140 115.723 114.554 0.048 0.000 2.708 92 T HA -0.130 4.221 4.350 0.002 0.000 0.266 92 T C 1.852 176.592 174.700 0.067 0.000 1.037 92 T CA 1.083 63.211 62.100 0.047 0.000 1.146 92 T CB -0.201 68.691 68.868 0.040 0.000 0.865 92 T HN 0.202 nan 8.240 nan 0.000 0.435 93 I N 0.914 121.533 120.570 0.082 0.000 2.179 93 I HA -0.176 3.995 4.170 0.002 0.000 0.242 93 I C 2.775 178.989 176.117 0.161 0.000 1.088 93 I CA 1.450 62.832 61.300 0.137 0.000 1.357 93 I CB -0.368 37.692 38.000 0.099 0.000 1.051 93 I HN 0.327 nan 8.210 nan 0.000 0.409 94 E N 1.200 121.462 120.200 0.104 0.000 2.077 94 E HA -0.281 4.070 4.350 0.002 0.000 0.193 94 E C 1.977 178.619 176.600 0.071 0.000 0.989 94 E CA 1.443 57.899 56.400 0.093 0.000 0.800 94 E CB 0.015 29.755 29.700 0.067 0.000 0.746 94 E HN 0.461 nan 8.360 nan 0.000 0.452 95 E N 0.052 120.282 120.200 0.050 0.000 2.267 95 E HA -0.196 4.155 4.350 0.002 0.000 0.197 95 E C 1.792 178.378 176.600 -0.023 0.000 0.998 95 E CA 1.115 57.526 56.400 0.017 0.000 0.830 95 E CB 0.081 29.790 29.700 0.015 0.000 0.751 95 E HN 0.318 nan 8.360 nan 0.000 0.491 96 E N -0.897 119.285 120.200 -0.029 0.000 2.201 96 E HA -0.022 4.329 4.350 0.002 0.000 0.193 96 E C -0.270 176.094 176.600 -0.394 0.000 0.957 96 E CA 0.236 56.517 56.400 -0.198 0.000 0.858 96 E CB 0.480 30.075 29.700 -0.175 0.000 0.816 96 E HN 0.211 nan 8.360 nan 0.000 0.475 97 Y N 1.338 121.644 120.300 0.010 0.000 2.562 97 Y HA 0.168 4.719 4.550 0.002 0.000 0.363 97 Y C 0.276 176.182 175.900 0.009 0.000 0.991 97 Y CA -0.706 57.399 58.100 0.009 0.000 1.121 97 Y CB 0.237 38.703 38.460 0.010 0.000 1.159 97 Y HN 0.108 nan 8.280 nan 0.000 0.651 98 N N -1.051 117.701 118.700 0.087 0.000 2.457 98 N HA -0.108 4.633 4.740 0.002 0.000 0.180 98 N C 0.791 176.337 175.510 0.060 0.000 1.050 98 N CA 1.039 54.127 53.050 0.063 0.000 0.906 98 N CB 0.084 38.590 38.487 0.032 0.000 0.968 98 N HN 0.468 nan 8.380 nan 0.000 0.445 99 E N -0.888 119.353 120.200 0.069 0.000 2.479 99 E HA 0.117 4.468 4.350 0.002 0.000 0.193 99 E C 0.291 176.928 176.600 0.062 0.000 1.049 99 E CA 0.059 56.492 56.400 0.056 0.000 0.870 99 E CB -0.020 29.709 29.700 0.049 0.000 0.944 99 E HN 0.604 nan 8.360 nan 0.000 0.492 100 N N -0.197 118.553 118.700 0.083 0.000 2.445 100 N HA 0.207 4.948 4.740 0.002 0.000 0.204 100 N C -0.100 175.432 175.510 0.037 0.000 1.098 100 N CA 0.010 53.098 53.050 0.063 0.000 0.859 100 N CB 1.594 40.130 38.487 0.081 0.000 1.249 100 N HN -0.040 nan 8.380 nan 0.000 0.462 101 I N 0.657 121.257 120.570 0.050 0.000 2.582 101 I HA 0.390 4.561 4.170 0.002 0.000 0.292 101 I C -1.519 174.612 176.117 0.022 0.000 1.066 101 I CA -0.941 60.373 61.300 0.025 0.000 1.053 101 I CB 1.936 39.949 38.000 0.021 0.000 1.241 101 I HN -0.108 nan 8.210 nan 0.000 0.421 102 R N 6.903 127.401 120.500 -0.002 0.000 2.532 102 R HA 0.548 4.889 4.340 0.002 0.000 0.297 102 R C -2.099 174.169 176.300 -0.053 0.000 0.984 102 R CA -0.695 55.399 56.100 -0.010 0.000 0.884 102 R CB 1.484 31.780 30.300 -0.008 0.000 1.182 102 R HN 0.503 nan 8.270 nan 0.000 0.442 103 L N 3.852 125.035 121.223 -0.066 0.000 2.289 103 L HA 0.437 4.779 4.340 0.002 0.000 0.285 103 L C -0.538 176.174 176.870 -0.262 0.000 1.049 103 L CA -0.275 54.446 54.840 -0.198 0.000 0.804 103 L CB 1.417 43.367 42.059 -0.182 0.000 1.195 103 L HN 0.576 nan 8.230 nan 0.000 0.428 104 N N 3.223 121.692 118.700 -0.385 0.000 2.354 104 N HA 0.321 5.063 4.740 0.002 0.000 0.287 104 N C -1.364 173.882 175.510 -0.439 0.000 1.016 104 N CA -0.420 52.468 53.050 -0.270 0.000 0.871 104 N CB 1.633 40.045 38.487 -0.125 0.000 1.299 104 N HN 0.323 nan 8.380 nan 0.000 0.482 105 Y N 1.265 121.557 120.300 -0.013 0.000 2.353 105 Y HA 0.310 4.861 4.550 0.001 0.000 0.340 105 Y C 0.877 176.770 175.900 -0.011 0.000 0.972 105 Y CA -0.597 57.495 58.100 -0.013 0.000 1.157 105 Y CB 1.052 39.506 38.460 -0.010 0.000 1.157 105 Y HN 0.059 nan 8.280 nan 0.000 0.495 106 K N 0.000 120.444 120.400 0.073 0.000 2.780 106 K HA 0.000 4.321 4.320 0.002 0.000 0.191 106 K CA 0.000 56.308 56.287 0.035 0.000 0.838 106 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543