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 1iue_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFYNITLRTN DGEKKIECNE DEYILDASER QNVELPYSCR GGSCSTCAAK DATA SEQUENCE LVEGEVDNDD QSYLDEEQIK KKYILLCTCY PKSDCVIETH KEDELHDM 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.237 177.584 -0.578 0.000 1.274 1 A CA 0.000 51.835 52.037 -0.337 0.000 0.836 1 A CB 0.000 18.792 19.000 -0.346 0.000 0.831 2 F N -0.027 119.649 119.950 -0.457 0.000 2.425 2 F HA 0.731 5.259 4.527 0.001 0.000 0.331 2 F C -0.132 175.329 175.800 -0.564 0.000 1.085 2 F CA 0.240 58.017 58.000 -0.371 0.000 1.028 2 F CB 1.445 40.345 39.000 -0.167 0.000 1.177 2 F HN 0.516 nan 8.300 nan 0.000 0.487 3 Y N 0.534 120.956 120.300 0.204 0.000 2.499 3 Y HA 0.354 4.904 4.550 0.001 0.000 0.347 3 Y C -0.238 175.734 175.900 0.120 0.000 0.987 3 Y CA -1.366 56.810 58.100 0.126 0.000 1.044 3 Y CB 1.568 40.076 38.460 0.080 0.000 1.245 3 Y HN 0.406 nan 8.280 nan 0.000 0.461 4 N N 3.076 121.934 118.700 0.263 0.000 2.419 4 N HA 0.298 5.038 4.740 0.001 0.000 0.264 4 N C -1.142 174.451 175.510 0.137 0.000 1.031 4 N CA -0.154 52.992 53.050 0.160 0.000 0.951 4 N CB 1.232 39.786 38.487 0.112 0.000 1.101 4 N HN 0.402 nan 8.380 nan 0.000 0.488 5 I N 1.946 122.586 120.570 0.117 0.000 2.339 5 I HA 0.184 4.355 4.170 0.001 0.000 0.290 5 I C 0.548 176.705 176.117 0.068 0.000 0.994 5 I CA -0.406 60.949 61.300 0.091 0.000 1.191 5 I CB 0.818 38.876 38.000 0.096 0.000 1.343 5 I HN 0.174 nan 8.210 nan 0.000 0.458 6 T N 7.768 122.354 114.554 0.053 0.000 2.738 6 T HA 0.507 4.857 4.350 0.001 0.000 0.298 6 T C 0.249 174.975 174.700 0.043 0.000 0.962 6 T CA -0.340 61.786 62.100 0.044 0.000 0.972 6 T CB 0.412 69.300 68.868 0.034 0.000 0.928 6 T HN 0.256 nan 8.240 nan 0.000 0.474 7 L N 4.516 125.768 121.223 0.048 0.000 2.265 7 L HA 0.477 4.818 4.340 0.001 0.000 0.289 7 L C 0.715 177.618 176.870 0.055 0.000 1.033 7 L CA -0.626 54.248 54.840 0.056 0.000 0.814 7 L CB 0.938 43.037 42.059 0.066 0.000 1.203 7 L HN 0.376 nan 8.230 nan 0.000 0.423 8 R N 2.324 122.856 120.500 0.054 0.000 2.369 8 R HA 0.258 4.599 4.340 0.001 0.000 0.310 8 R C 0.231 176.572 176.300 0.068 0.000 1.141 8 R CA -0.297 55.831 56.100 0.047 0.000 1.116 8 R CB 0.874 31.193 30.300 0.032 0.000 1.135 8 R HN 0.658 nan 8.270 nan 0.000 0.529 9 T N -1.869 112.724 114.554 0.066 0.000 2.880 9 T HA 0.187 4.538 4.350 0.001 0.000 0.279 9 T C 1.023 175.681 174.700 -0.070 0.000 0.990 9 T CA -0.902 61.235 62.100 0.062 0.000 0.938 9 T CB 0.908 69.841 68.868 0.109 0.000 1.206 9 T HN 0.253 nan 8.240 nan 0.000 0.573 10 N N 0.364 118.906 118.700 -0.264 0.000 2.521 10 N HA 0.046 4.786 4.740 0.001 0.000 0.188 10 N C -0.289 175.140 175.510 -0.135 0.000 1.146 10 N CA 0.507 53.419 53.050 -0.231 0.000 0.893 10 N CB -0.082 38.184 38.487 -0.367 0.000 0.975 10 N HN 0.615 nan 8.380 nan 0.000 0.451 11 D N -0.351 119.992 120.400 -0.095 0.000 2.623 11 D HA 0.374 5.015 4.640 0.001 0.000 0.252 11 D C 0.604 176.894 176.300 -0.017 0.000 1.294 11 D CA -0.021 53.952 54.000 -0.045 0.000 0.824 11 D CB 0.679 41.462 40.800 -0.028 0.000 1.070 11 D HN 0.183 nan 8.370 nan 0.000 0.487 12 G N 0.734 109.524 108.800 -0.016 0.000 2.603 12 G HA2 -0.180 3.780 3.960 0.001 0.000 0.686 12 G HA3 -0.180 3.780 3.960 0.001 0.000 0.686 12 G C -0.854 174.053 174.900 0.011 0.000 1.286 12 G CA -1.066 44.033 45.100 -0.001 0.000 0.871 12 G HN 0.166 nan 8.290 nan 0.000 0.568 13 E N 0.250 120.458 120.200 0.014 0.000 2.229 13 E HA 0.505 4.855 4.350 0.001 0.000 0.283 13 E C -0.158 176.457 176.600 0.026 0.000 1.030 13 E CA -0.528 55.885 56.400 0.022 0.000 0.836 13 E CB 0.413 30.124 29.700 0.018 0.000 1.068 13 E HN 0.330 nan 8.360 nan 0.000 0.401 14 K N 3.378 123.798 120.400 0.035 0.000 2.318 14 K HA 0.452 4.772 4.320 0.001 0.000 0.249 14 K C -0.931 175.692 176.600 0.039 0.000 0.942 14 K CA -0.798 55.511 56.287 0.036 0.000 0.808 14 K CB 1.957 34.483 32.500 0.044 0.000 1.189 14 K HN 0.394 nan 8.250 nan 0.000 0.428 15 K N 2.149 122.571 120.400 0.037 0.000 2.413 15 K HA 0.494 4.815 4.320 0.001 0.000 0.257 15 K C -0.345 176.280 176.600 0.043 0.000 0.946 15 K CA -0.729 55.582 56.287 0.040 0.000 0.823 15 K CB 1.133 33.653 32.500 0.034 0.000 1.109 15 K HN 0.523 nan 8.250 nan 0.000 0.427 16 I N -0.835 119.768 120.570 0.055 0.000 2.969 16 I HA 0.437 4.607 4.170 0.001 0.000 0.307 16 I C -0.634 175.533 176.117 0.083 0.000 1.149 16 I CA -0.912 60.425 61.300 0.060 0.000 1.008 16 I CB 1.954 39.991 38.000 0.063 0.000 1.232 16 I HN 0.582 nan 8.210 nan 0.000 0.435 17 E N 2.917 123.172 120.200 0.092 0.000 2.232 17 E HA 0.726 5.077 4.350 0.001 0.000 0.265 17 E C -1.367 175.353 176.600 0.199 0.000 1.001 17 E CA -0.828 55.659 56.400 0.145 0.000 0.870 17 E CB 2.107 31.876 29.700 0.115 0.000 1.175 17 E HN 0.834 nan 8.360 nan 0.000 0.407 18 C N 2.530 121.986 119.300 0.259 0.000 2.811 18 C HA 0.390 4.851 4.460 0.001 0.000 0.352 18 C C -0.868 174.209 174.990 0.146 0.000 1.098 18 C CA -0.745 58.404 59.018 0.218 0.000 1.295 18 C CB 0.966 28.809 27.740 0.172 0.000 1.758 18 C HN 0.918 nan 8.230 nan 0.000 0.488 19 N N 2.623 121.283 118.700 -0.068 0.000 2.518 19 N HA 0.056 4.796 4.740 0.001 0.000 0.266 19 N C 1.210 176.617 175.510 -0.172 0.000 1.196 19 N CA 0.555 53.293 53.050 -0.520 0.000 0.947 19 N CB 1.094 39.097 38.487 -0.807 0.000 1.098 19 N HN 0.907 nan 8.380 nan 0.000 0.450 20 E N 1.319 121.416 120.200 -0.172 0.000 2.401 20 E HA -0.151 4.199 4.350 0.001 0.000 0.199 20 E C -0.366 176.173 176.600 -0.101 0.000 1.023 20 E CA 1.044 57.461 56.400 0.027 0.000 0.859 20 E CB 0.120 29.881 29.700 0.103 0.000 0.780 20 E HN 0.436 nan 8.360 nan 0.000 0.523 21 D N 1.478 121.763 120.400 -0.192 0.000 2.388 21 D HA 0.072 4.712 4.640 0.001 0.000 0.221 21 D C -0.194 176.080 176.300 -0.045 0.000 1.133 21 D CA 0.202 54.037 54.000 -0.275 0.000 0.831 21 D CB 0.262 40.904 40.800 -0.265 0.000 0.962 21 D HN 0.555 nan 8.370 nan 0.000 0.502 22 E N -0.881 119.392 120.200 0.122 0.000 2.393 22 E HA 0.290 4.641 4.350 0.001 0.000 0.273 22 E C -0.901 175.750 176.600 0.085 0.000 0.918 22 E CA -0.920 55.499 56.400 0.031 0.000 0.773 22 E CB 1.065 30.749 29.700 -0.027 0.000 1.275 22 E HN -0.059 nan 8.360 nan 0.000 0.451 23 Y N 1.186 121.477 120.300 -0.015 0.000 2.346 23 Y HA 0.156 4.706 4.550 0.001 0.000 0.330 23 Y C 1.596 177.469 175.900 -0.044 0.000 1.178 23 Y CA -0.785 57.231 58.100 -0.140 0.000 1.331 23 Y CB 0.815 39.154 38.460 -0.202 0.000 1.253 23 Y HN 0.474 nan 8.280 nan 0.000 0.529 24 I N 1.810 122.465 120.570 0.143 0.000 2.264 24 I HA -0.331 3.839 4.170 0.001 0.000 0.248 24 I C 2.225 178.378 176.117 0.060 0.000 1.111 24 I CA 1.066 62.422 61.300 0.093 0.000 1.382 24 I CB -0.213 37.830 38.000 0.070 0.000 1.060 24 I HN 0.675 nan 8.210 nan 0.000 0.418 25 L N 0.911 122.152 121.223 0.030 0.000 2.012 25 L HA -0.272 4.068 4.340 0.001 0.000 0.210 25 L C 2.070 178.932 176.870 -0.013 0.000 1.073 25 L CA 2.058 56.890 54.840 -0.013 0.000 0.748 25 L CB -0.817 41.200 42.059 -0.071 0.000 0.891 25 L HN 0.233 nan 8.230 nan 0.000 0.431 26 D N -0.256 120.154 120.400 0.016 0.000 2.117 26 D HA -0.163 4.478 4.640 0.001 0.000 0.198 26 D C 2.113 178.428 176.300 0.026 0.000 0.982 26 D CA 1.537 55.541 54.000 0.007 0.000 0.828 26 D CB -0.089 40.729 40.800 0.030 0.000 0.967 26 D HN 0.528 nan 8.370 nan 0.000 0.464 27 A N 0.834 123.686 122.820 0.054 0.000 1.902 27 A HA -0.172 4.148 4.320 0.001 0.000 0.217 27 A C 2.377 179.997 177.584 0.059 0.000 1.181 27 A CA 2.006 54.084 52.037 0.070 0.000 0.623 27 A CB -0.672 18.388 19.000 0.100 0.000 0.818 27 A HN 0.207 nan 8.150 nan 0.000 0.443 28 S N -0.582 115.149 115.700 0.052 0.000 2.368 28 S HA -0.203 4.268 4.470 0.001 0.000 0.225 28 S C 1.913 176.536 174.600 0.037 0.000 1.030 28 S CA 1.731 59.960 58.200 0.047 0.000 0.999 28 S CB -0.365 62.862 63.200 0.045 0.000 0.844 28 S HN 0.660 nan 8.310 nan 0.000 0.459 29 E N 0.611 120.824 120.200 0.021 0.000 2.077 29 E HA -0.202 4.149 4.350 0.001 0.000 0.193 29 E C 2.264 178.876 176.600 0.020 0.000 0.989 29 E CA 1.430 57.839 56.400 0.014 0.000 0.800 29 E CB -0.183 29.504 29.700 -0.021 0.000 0.746 29 E HN 0.687 nan 8.360 nan 0.000 0.452 30 R N 0.694 121.206 120.500 0.020 0.000 2.235 30 R HA -0.079 4.262 4.340 0.001 0.000 0.213 30 R C 1.330 177.645 176.300 0.026 0.000 1.059 30 R CA 1.016 57.129 56.100 0.022 0.000 0.997 30 R CB -0.076 30.239 30.300 0.025 0.000 0.884 30 R HN 0.126 nan 8.270 nan 0.000 0.462 31 Q N 0.962 120.781 119.800 0.031 0.000 2.212 31 Q HA 0.169 4.510 4.340 0.001 0.000 0.213 31 Q C -0.607 175.412 176.000 0.030 0.000 0.874 31 Q CA -0.369 55.452 55.803 0.030 0.000 0.965 31 Q CB 0.557 29.317 28.738 0.036 0.000 1.074 31 Q HN 0.344 nan 8.270 nan 0.000 0.473 32 N N -0.286 118.432 118.700 0.031 0.000 2.735 32 N HA -0.143 4.597 4.740 0.001 0.000 0.248 32 N C -1.254 174.281 175.510 0.042 0.000 1.083 32 N CA 0.612 53.682 53.050 0.034 0.000 0.703 32 N CB -1.404 37.099 38.487 0.027 0.000 1.005 32 N HN 0.043 nan 8.380 nan 0.000 0.550 33 V N 0.771 120.713 119.914 0.048 0.000 2.305 33 V HA 0.152 4.273 4.120 0.001 0.000 0.275 33 V C 0.535 176.673 176.094 0.072 0.000 1.020 33 V CA -0.650 61.686 62.300 0.060 0.000 0.811 33 V CB 1.479 33.338 31.823 0.060 0.000 1.031 33 V HN 0.077 nan 8.190 nan 0.000 0.439 34 E N 4.678 124.930 120.200 0.086 0.000 2.344 34 E HA 0.464 4.814 4.350 0.001 0.000 0.270 34 E C -0.858 175.817 176.600 0.124 0.000 1.021 34 E CA -0.054 56.410 56.400 0.107 0.000 0.887 34 E CB 1.225 30.992 29.700 0.112 0.000 0.997 34 E HN 0.489 nan 8.360 nan 0.000 0.429 35 L N 4.300 125.587 121.223 0.107 0.000 2.354 35 L HA 0.497 4.838 4.340 0.001 0.000 0.264 35 L C -2.163 174.737 176.870 0.050 0.000 1.008 35 L CA -2.367 52.481 54.840 0.013 0.000 0.819 35 L CB 1.854 43.908 42.059 -0.007 0.000 1.339 35 L HN 0.410 nan 8.230 nan 0.000 0.420 36 P HA 0.241 nan 4.420 nan 0.000 0.275 36 P C -1.708 175.617 177.300 0.040 0.000 1.228 36 P CA 0.121 63.158 63.100 -0.105 0.000 0.786 36 P CB 0.804 32.377 31.700 -0.212 0.000 0.927 37 Y N -1.558 118.689 120.300 -0.088 0.000 2.774 37 Y HA 0.480 5.030 4.550 0.000 0.000 0.346 37 Y C -0.101 175.758 175.900 -0.068 0.000 1.222 37 Y CA -0.354 57.696 58.100 -0.083 0.000 1.088 37 Y CB -0.046 38.371 38.460 -0.072 0.000 1.354 37 Y HN 0.463 nan 8.280 nan 0.000 0.455 38 S N -0.391 115.338 115.700 0.048 0.000 4.736 38 S HA 0.006 4.476 4.470 0.001 0.000 0.170 38 S C 1.586 176.248 174.600 0.104 0.000 1.074 38 S CA 0.544 58.730 58.200 -0.023 0.000 1.250 38 S CB -0.327 62.816 63.200 -0.095 0.000 1.772 38 S HN 1.574 nan 8.310 nan 0.000 0.633 39 C N 2.918 122.242 119.300 0.039 0.000 2.440 39 C HA 0.418 4.879 4.460 0.001 0.000 0.278 39 C C 1.686 176.699 174.990 0.038 0.000 1.295 39 C CA 0.859 59.892 59.018 0.026 0.000 1.738 39 C CB -1.717 26.013 27.740 -0.017 0.000 1.987 39 C HN 0.761 nan 8.230 nan 0.000 0.492 40 R N -0.118 120.404 120.500 0.037 0.000 3.953 40 R HA -0.151 4.189 4.340 0.001 0.000 0.340 40 R C 0.988 177.249 176.300 -0.066 0.000 1.195 40 R CA 0.669 56.754 56.100 -0.025 0.000 0.929 40 R CB -2.340 27.939 30.300 -0.035 0.000 1.402 40 R HN 0.787 nan 8.270 nan 0.000 0.540 41 G N -1.076 107.690 108.800 -0.057 0.000 3.228 41 G HA2 0.408 4.368 3.960 0.001 0.000 0.245 41 G HA3 0.408 4.368 3.960 0.001 0.000 0.245 41 G C 0.975 175.825 174.900 -0.083 0.000 1.051 41 G CA 0.567 45.631 45.100 -0.060 0.000 0.809 41 G HN 0.654 nan 8.290 nan 0.000 0.531 42 G N 0.411 109.152 108.800 -0.099 0.000 2.141 42 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 42 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 42 G C 1.126 176.020 174.900 -0.010 0.000 0.982 42 G CA 1.022 46.071 45.100 -0.084 0.000 0.662 42 G HN 1.418 nan 8.290 nan 0.000 0.527 43 S N -1.502 114.193 115.700 -0.009 0.000 2.559 43 S HA 0.504 4.974 4.470 0.001 0.000 0.226 43 S C 1.215 175.814 174.600 -0.002 0.000 1.000 43 S CA 0.883 59.113 58.200 0.049 0.000 0.948 43 S CB -0.317 62.906 63.200 0.038 0.000 0.870 43 S HN 1.786 nan 8.310 nan 0.000 0.497 44 C N 0.836 120.027 119.300 -0.181 0.000 3.157 44 C HA 0.921 5.382 4.460 0.001 0.000 0.368 44 C C 1.467 175.985 174.990 -0.787 0.000 1.623 44 C CA 0.057 58.789 59.018 -0.476 0.000 1.530 44 C CB 1.017 28.602 27.740 -0.258 0.000 2.152 44 C HN 0.374 nan 8.230 nan 0.000 0.456 45 S N -1.199 114.041 115.700 -0.767 0.000 2.559 45 S HA 0.090 4.561 4.470 0.001 0.000 0.226 45 S C 1.000 175.464 174.600 -0.227 0.000 1.000 45 S CA 0.689 58.564 58.200 -0.542 0.000 0.948 45 S CB -0.678 62.222 63.200 -0.500 0.000 0.870 45 S HN 0.881 nan 8.310 nan 0.000 0.497 46 T N 2.443 116.882 114.554 -0.192 0.000 2.720 46 T HA -0.153 4.197 4.350 0.001 0.000 0.268 46 T C 1.929 176.578 174.700 -0.085 0.000 1.037 46 T CA 1.722 63.750 62.100 -0.120 0.000 1.144 46 T CB -0.977 67.821 68.868 -0.117 0.000 0.864 46 T HN 0.875 nan 8.240 nan 0.000 0.444 47 C N 1.979 121.240 119.300 -0.065 0.000 2.625 47 C HA 0.780 5.241 4.460 0.001 0.000 0.285 47 C C 1.280 176.250 174.990 -0.033 0.000 1.279 47 C CA -1.741 57.252 59.018 -0.042 0.000 1.698 47 C CB -2.052 25.678 27.740 -0.016 0.000 1.821 47 C HN 0.483 nan 8.230 nan 0.000 0.600 48 A N 1.132 123.943 122.820 -0.015 0.000 2.565 48 A HA 0.519 4.839 4.320 0.001 0.000 0.237 48 A C 0.551 178.189 177.584 0.089 0.000 1.053 48 A CA 0.991 53.063 52.037 0.060 0.000 0.755 48 A CB -0.236 18.810 19.000 0.078 0.000 0.980 48 A HN 1.667 nan 8.150 nan 0.000 0.506 49 A N 2.186 125.085 122.820 0.131 0.000 2.564 49 A HA 0.826 5.147 4.320 0.001 0.000 0.288 49 A C -0.459 177.173 177.584 0.079 0.000 1.164 49 A CA -0.629 51.466 52.037 0.097 0.000 0.712 49 A CB 1.191 20.215 19.000 0.040 0.000 1.303 49 A HN 0.911 nan 8.150 nan 0.000 0.418 50 K N 0.343 120.728 120.400 -0.025 0.000 2.397 50 K HA 0.566 4.887 4.320 0.001 0.000 0.253 50 K C -1.737 174.797 176.600 -0.110 0.000 0.932 50 K CA -0.661 55.517 56.287 -0.182 0.000 0.795 50 K CB 1.548 33.852 32.500 -0.326 0.000 1.159 50 K HN 0.597 nan 8.250 nan 0.000 0.424 51 L N 6.042 127.199 121.223 -0.110 0.000 2.325 51 L HA 0.150 4.490 4.340 0.001 0.000 0.284 51 L C 0.198 177.025 176.870 -0.071 0.000 1.089 51 L CA 0.366 55.167 54.840 -0.065 0.000 0.836 51 L CB 1.154 43.185 42.059 -0.047 0.000 1.184 51 L HN 0.679 nan 8.230 nan 0.000 0.444 52 V N 3.569 123.453 119.914 -0.049 0.000 2.500 52 V HA 0.143 4.263 4.120 0.001 0.000 0.243 52 V C 0.754 176.828 176.094 -0.033 0.000 1.039 52 V CA 0.919 63.193 62.300 -0.042 0.000 1.053 52 V CB -0.328 31.479 31.823 -0.027 0.000 0.695 52 V HN 0.869 nan 8.190 nan 0.000 0.463 53 E N -1.549 118.635 120.200 -0.026 0.000 2.372 53 E HA 0.507 4.857 4.350 0.001 0.000 0.279 53 E C -0.461 176.121 176.600 -0.030 0.000 0.946 53 E CA 0.253 56.638 56.400 -0.025 0.000 0.769 53 E CB 2.094 31.783 29.700 -0.017 0.000 1.230 53 E HN 0.364 nan 8.360 nan 0.000 0.442 54 G N 2.228 111.004 108.800 -0.040 0.000 2.462 54 G HA2 -0.032 3.929 3.960 0.001 0.000 0.685 54 G HA3 -0.032 3.929 3.960 0.001 0.000 0.685 54 G C -1.358 173.504 174.900 -0.064 0.000 1.295 54 G CA -0.743 44.320 45.100 -0.062 0.000 0.941 54 G HN 0.422 nan 8.290 nan 0.000 0.554 55 E N -0.816 119.327 120.200 -0.095 0.000 2.227 55 E HA 0.731 5.082 4.350 0.001 0.000 0.268 55 E C 0.307 176.872 176.600 -0.059 0.000 0.907 55 E CA -0.329 56.027 56.400 -0.074 0.000 0.786 55 E CB 2.189 31.837 29.700 -0.088 0.000 1.191 55 E HN 1.594 nan 8.360 nan 0.000 0.411 56 V N -1.561 118.346 119.914 -0.011 0.000 3.181 56 V HA 0.622 4.743 4.120 0.001 0.000 0.308 56 V C -1.049 175.089 176.094 0.072 0.000 1.214 56 V CA -0.989 61.334 62.300 0.037 0.000 1.053 56 V CB 2.549 34.398 31.823 0.043 0.000 1.069 56 V HN 0.521 nan 8.190 nan 0.000 0.441 57 D N 1.360 121.848 120.400 0.146 0.000 2.420 57 D HA 0.327 4.968 4.640 0.001 0.000 0.255 57 D C -0.506 175.917 176.300 0.206 0.000 1.185 57 D CA -0.039 54.073 54.000 0.187 0.000 0.904 57 D CB 1.204 42.157 40.800 0.257 0.000 1.102 57 D HN 0.840 nan 8.370 nan 0.000 0.534 58 N N 2.964 121.729 118.700 0.109 0.000 2.282 58 N HA 0.019 4.760 4.740 0.001 0.000 0.240 58 N C 0.010 175.547 175.510 0.045 0.000 1.182 58 N CA -0.347 52.731 53.050 0.046 0.000 0.874 58 N CB 0.519 39.018 38.487 0.020 0.000 1.126 58 N HN 0.215 nan 8.380 nan 0.000 0.516 59 D N 0.877 121.330 120.400 0.089 0.000 2.309 59 D HA -0.123 4.518 4.640 0.001 0.000 0.212 59 D C 0.622 176.960 176.300 0.063 0.000 0.968 59 D CA 0.950 54.995 54.000 0.074 0.000 0.882 59 D CB 0.143 40.996 40.800 0.088 0.000 0.918 59 D HN 0.352 nan 8.370 nan 0.000 0.503 60 D N 0.423 120.860 120.400 0.062 0.000 2.347 60 D HA -0.050 4.590 4.640 0.001 0.000 0.215 60 D C 1.091 177.373 176.300 -0.029 0.000 0.976 60 D CA 0.333 54.354 54.000 0.034 0.000 0.884 60 D CB -0.041 40.787 40.800 0.047 0.000 0.915 60 D HN 0.420 nan 8.370 nan 0.000 0.526 61 Q N 0.115 119.892 119.800 -0.037 0.000 2.396 61 Q HA 0.331 4.672 4.340 0.001 0.000 0.221 61 Q C 0.736 176.743 176.000 0.012 0.000 1.025 61 Q CA -0.058 55.728 55.803 -0.029 0.000 0.946 61 Q CB 1.083 29.811 28.738 -0.016 0.000 1.224 61 Q HN -0.082 nan 8.270 nan 0.000 0.539 62 S N -1.303 114.420 115.700 0.038 0.000 2.700 62 S HA 0.027 4.498 4.470 0.001 0.000 0.272 62 S C 0.857 175.497 174.600 0.066 0.000 1.052 62 S CA -0.068 58.157 58.200 0.042 0.000 1.317 62 S CB -0.618 62.603 63.200 0.035 0.000 1.212 62 S HN 0.671 nan 8.310 nan 0.000 0.675 63 Y N 3.027 123.310 120.300 -0.028 0.000 2.269 63 Y HA 0.475 5.026 4.550 0.001 0.000 0.294 63 Y C 0.479 176.360 175.900 -0.031 0.000 1.120 63 Y CA 0.274 58.357 58.100 -0.030 0.000 1.159 63 Y CB -0.027 38.413 38.460 -0.033 0.000 1.024 63 Y HN 0.171 nan 8.280 nan 0.000 0.532 64 L N 2.779 123.994 121.223 -0.013 0.000 2.416 64 L HA 0.131 4.472 4.340 0.001 0.000 0.272 64 L C -0.115 176.682 176.870 -0.122 0.000 1.161 64 L CA -0.403 54.378 54.840 -0.099 0.000 0.845 64 L CB 0.268 42.356 42.059 0.050 0.000 1.119 64 L HN 0.346 nan 8.230 nan 0.000 0.464 65 D N 0.185 120.495 120.400 -0.151 0.000 2.466 65 D HA 0.057 4.698 4.640 0.001 0.000 0.262 65 D C 0.781 177.052 176.300 -0.048 0.000 1.177 65 D CA -0.699 53.238 54.000 -0.105 0.000 1.035 65 D CB 0.641 41.365 40.800 -0.126 0.000 1.105 65 D HN 0.578 nan 8.370 nan 0.000 0.551 66 E N -0.704 119.475 120.200 -0.035 0.000 2.070 66 E HA -0.346 4.004 4.350 0.001 0.000 0.197 66 E C 1.509 178.110 176.600 0.000 0.000 1.004 66 E CA 1.487 57.880 56.400 -0.012 0.000 0.805 66 E CB 0.060 29.752 29.700 -0.013 0.000 0.744 66 E HN 0.541 nan 8.360 nan 0.000 0.451 67 E N 0.579 120.773 120.200 -0.009 0.000 2.051 67 E HA -0.219 4.132 4.350 0.001 0.000 0.192 67 E C 2.052 178.676 176.600 0.040 0.000 0.991 67 E CA 1.840 58.244 56.400 0.007 0.000 0.799 67 E CB -0.104 29.590 29.700 -0.011 0.000 0.748 67 E HN 0.358 nan 8.360 nan 0.000 0.449 68 Q N -0.292 119.524 119.800 0.026 0.000 2.124 68 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 68 Q C 2.372 178.486 176.000 0.190 0.000 0.977 68 Q CA 1.499 57.356 55.803 0.091 0.000 0.850 68 Q CB -0.138 28.582 28.738 -0.029 0.000 0.901 68 Q HN 0.395 nan 8.270 nan 0.000 0.429 69 I N 0.511 121.142 120.570 0.101 0.000 2.315 69 I HA -0.238 3.932 4.170 0.001 0.000 0.248 69 I C 2.284 178.444 176.117 0.072 0.000 1.117 69 I CA 0.860 62.214 61.300 0.091 0.000 1.404 69 I CB -0.091 37.939 38.000 0.049 0.000 1.071 69 I HN 0.066 nan 8.210 nan 0.000 0.419 70 K N 1.314 121.749 120.400 0.059 0.000 2.097 70 K HA -0.127 4.194 4.320 0.001 0.000 0.206 70 K C 1.656 178.282 176.600 0.043 0.000 1.049 70 K CA 1.258 57.569 56.287 0.040 0.000 0.933 70 K CB 0.081 32.600 32.500 0.031 0.000 0.717 70 K HN -0.047 nan 8.250 nan 0.000 0.442 71 K N 1.026 121.481 120.400 0.091 0.000 2.569 71 K HA 0.030 4.351 4.320 0.001 0.000 0.193 71 K C -0.231 176.330 176.600 -0.065 0.000 1.026 71 K CA 0.247 56.582 56.287 0.080 0.000 1.093 71 K CB 0.465 33.109 32.500 0.241 0.000 0.849 71 K HN 0.094 nan 8.250 nan 0.000 0.509 72 K N -0.982 119.393 120.400 -0.042 0.000 3.423 72 K HA -0.187 4.134 4.320 0.001 0.000 0.306 72 K C -0.494 175.997 176.600 -0.181 0.000 1.331 72 K CA 0.701 56.917 56.287 -0.118 0.000 0.905 72 K CB -2.593 29.808 32.500 -0.165 0.000 1.332 72 K HN 0.233 nan 8.250 nan 0.000 0.473 73 Y N 1.036 121.347 120.300 0.017 0.000 2.304 73 Y HA 0.484 5.035 4.550 0.001 0.000 0.327 73 Y C 1.541 177.453 175.900 0.020 0.000 1.209 73 Y CA -0.371 57.743 58.100 0.024 0.000 1.299 73 Y CB 0.749 39.231 38.460 0.036 0.000 1.249 73 Y HN 0.142 nan 8.280 nan 0.000 0.519 74 I N 0.380 121.048 120.570 0.164 0.000 2.894 74 I HA 0.526 4.697 4.170 0.001 0.000 0.302 74 I C -1.758 174.400 176.117 0.069 0.000 1.188 74 I CA -1.218 60.134 61.300 0.087 0.000 1.014 74 I CB 2.380 40.402 38.000 0.036 0.000 1.242 74 I HN 0.344 nan 8.210 nan 0.000 0.430 75 L N 4.936 126.171 121.223 0.019 0.000 2.277 75 L HA 0.405 4.746 4.340 0.001 0.000 0.284 75 L C 0.956 177.774 176.870 -0.088 0.000 1.028 75 L CA -0.651 54.174 54.840 -0.025 0.000 0.835 75 L CB 1.583 43.619 42.059 -0.037 0.000 1.215 75 L HN 0.723 nan 8.230 nan 0.000 0.425 76 L N 1.893 123.075 121.223 -0.068 0.000 2.187 76 L HA -0.217 4.124 4.340 0.001 0.000 0.213 76 L C 2.551 179.328 176.870 -0.156 0.000 1.100 76 L CA 1.123 55.915 54.840 -0.080 0.000 0.765 76 L CB -0.560 41.477 42.059 -0.036 0.000 0.904 76 L HN 0.882 nan 8.230 nan 0.000 0.437 77 C N -1.887 117.295 119.300 -0.197 0.000 2.449 77 C HA -0.001 4.460 4.460 0.001 0.000 0.283 77 C C 1.898 176.462 174.990 -0.710 0.000 1.453 77 C CA 0.553 59.400 59.018 -0.285 0.000 1.779 77 C CB -1.626 25.994 27.740 -0.200 0.000 1.779 77 C HN 0.610 nan 8.230 nan 0.000 0.546 78 T N -3.827 110.257 114.554 -0.783 0.000 3.460 78 T HA 0.302 4.653 4.350 0.001 0.000 0.304 78 T C -0.279 173.956 174.700 -0.774 0.000 0.991 78 T CA -0.153 61.149 62.100 -1.330 0.000 0.975 78 T CB -0.978 67.481 68.868 -0.682 0.000 1.196 78 T HN 0.507 nan 8.240 nan 0.000 0.490 79 C N 2.365 121.409 119.300 -0.426 0.000 2.298 79 C HA 0.715 5.176 4.460 0.001 0.000 0.323 79 C C -0.776 174.226 174.990 0.020 0.000 1.284 79 C CA -0.921 58.019 59.018 -0.130 0.000 1.577 79 C CB -0.931 26.776 27.740 -0.054 0.000 2.249 79 C HN 0.653 nan 8.230 nan 0.000 0.497 80 Y N 6.692 127.110 120.300 0.197 0.000 2.323 80 Y HA 0.437 4.988 4.550 0.001 0.000 0.331 80 Y C -1.680 174.277 175.900 0.095 0.000 1.092 80 Y CA -2.259 55.932 58.100 0.153 0.000 1.150 80 Y CB 1.293 39.822 38.460 0.115 0.000 1.200 80 Y HN 0.564 nan 8.280 nan 0.000 0.472 81 P HA 0.178 nan 4.420 nan 0.000 0.288 81 P C -0.618 176.752 177.300 0.118 0.000 1.267 81 P CA -0.651 62.544 63.100 0.159 0.000 0.815 81 P CB 1.715 33.538 31.700 0.205 0.000 0.989 82 K N 0.711 121.045 120.400 -0.110 0.000 2.506 82 K HA 0.280 4.600 4.320 0.001 0.000 0.204 82 K C 0.331 176.486 176.600 -0.741 0.000 1.045 82 K CA 0.024 56.182 56.287 -0.214 0.000 1.074 82 K CB 0.323 32.781 32.500 -0.071 0.000 0.842 82 K HN 0.738 nan 8.250 nan 0.000 0.514 83 S N -1.040 113.904 115.700 -1.259 0.000 2.688 83 S HA 0.185 4.656 4.470 0.001 0.000 0.266 83 S C -1.629 172.565 174.600 -0.676 0.000 1.061 83 S CA -0.959 56.467 58.200 -1.290 0.000 0.844 83 S CB 0.796 63.708 63.200 -0.479 0.000 1.103 83 S HN -0.069 nan 8.310 nan 0.000 0.471 84 D N 0.457 120.723 120.400 -0.223 0.000 2.443 84 D HA 0.494 5.135 4.640 0.001 0.000 0.239 84 D C -0.300 175.979 176.300 -0.035 0.000 1.136 84 D CA 0.404 54.414 54.000 0.017 0.000 0.879 84 D CB 0.501 41.342 40.800 0.068 0.000 1.195 84 D HN 0.719 nan 8.370 nan 0.000 0.443 85 C N 1.215 120.523 119.300 0.013 0.000 2.802 85 C HA 0.562 5.023 4.460 0.001 0.000 0.307 85 C C -0.354 174.646 174.990 0.018 0.000 1.222 85 C CA -0.734 58.285 59.018 0.001 0.000 1.580 85 C CB 1.996 29.739 27.740 0.005 0.000 2.119 85 C HN 0.298 nan 8.230 nan 0.000 0.479 86 V N 3.388 123.306 119.914 0.006 0.000 2.407 86 V HA 0.562 4.683 4.120 0.001 0.000 0.291 86 V C -0.458 175.639 176.094 0.005 0.000 1.018 86 V CA -0.082 62.224 62.300 0.010 0.000 0.842 86 V CB 1.112 32.937 31.823 0.004 0.000 0.996 86 V HN 0.688 nan 8.190 nan 0.000 0.426 87 I N 3.850 124.429 120.570 0.015 0.000 2.545 87 I HA 0.469 4.639 4.170 0.001 0.000 0.292 87 I C -0.199 175.932 176.117 0.024 0.000 1.040 87 I CA -0.637 60.670 61.300 0.012 0.000 1.068 87 I CB 2.591 40.603 38.000 0.020 0.000 1.251 87 I HN 0.540 nan 8.210 nan 0.000 0.424 88 E N 4.383 124.593 120.200 0.016 0.000 2.146 88 E HA 0.311 4.662 4.350 0.001 0.000 0.282 88 E C -0.274 176.368 176.600 0.070 0.000 0.989 88 E CA -0.486 55.937 56.400 0.039 0.000 0.799 88 E CB 1.509 31.220 29.700 0.019 0.000 1.088 88 E HN 0.646 nan 8.360 nan 0.000 0.397 89 T N -0.305 114.324 114.554 0.125 0.000 2.849 89 T HA 0.205 4.556 4.350 0.001 0.000 0.276 89 T C 0.078 174.933 174.700 0.260 0.000 0.971 89 T CA -0.694 61.499 62.100 0.155 0.000 0.949 89 T CB 0.362 69.342 68.868 0.186 0.000 1.093 89 T HN 0.700 nan 8.240 nan 0.000 0.545 90 H N -0.878 118.220 119.070 0.047 0.000 2.677 90 H HA -0.068 4.488 4.556 0.001 0.000 0.321 90 H C 0.140 175.503 175.328 0.058 0.000 1.171 90 H CA 0.535 56.608 56.048 0.041 0.000 1.139 90 H CB -1.478 28.300 29.762 0.027 0.000 1.515 90 H HN 0.404 nan 8.280 nan 0.000 0.423 91 K N 0.425 120.917 120.400 0.154 0.000 2.399 91 K HA 0.060 4.380 4.320 0.001 0.000 0.204 91 K C 1.700 178.398 176.600 0.163 0.000 1.023 91 K CA 0.362 56.764 56.287 0.191 0.000 1.127 91 K CB 0.567 33.227 32.500 0.268 0.000 0.856 91 K HN 0.681 nan 8.250 nan 0.000 0.514 92 E N 1.568 121.823 120.200 0.092 0.000 2.058 92 E HA -0.217 4.133 4.350 0.001 0.000 0.194 92 E C 0.646 177.282 176.600 0.059 0.000 0.997 92 E CA 1.539 57.967 56.400 0.047 0.000 0.801 92 E CB 0.279 29.982 29.700 0.005 0.000 0.746 92 E HN 0.147 nan 8.360 nan 0.000 0.450 93 D N 0.371 120.804 120.400 0.055 0.000 2.117 93 D HA -0.187 4.454 4.640 0.001 0.000 0.197 93 D C 1.832 178.183 176.300 0.083 0.000 0.987 93 D CA 1.026 55.050 54.000 0.039 0.000 0.829 93 D CB -0.270 40.537 40.800 0.011 0.000 0.961 93 D HN 0.379 nan 8.370 nan 0.000 0.460 94 E N 0.188 120.451 120.200 0.105 0.000 2.077 94 E HA -0.178 4.173 4.350 0.001 0.000 0.193 94 E C 2.192 178.843 176.600 0.085 0.000 0.989 94 E CA 0.468 56.949 56.400 0.134 0.000 0.800 94 E CB -0.049 29.778 29.700 0.211 0.000 0.746 94 E HN 0.064 nan 8.360 nan 0.000 0.452 95 L N 1.264 122.470 121.223 -0.028 0.000 2.046 95 L HA -0.213 4.127 4.340 0.001 0.000 0.208 95 L C 2.444 179.228 176.870 -0.144 0.000 1.077 95 L CA 2.092 56.703 54.840 -0.381 0.000 0.747 95 L CB -0.782 40.990 42.059 -0.479 0.000 0.896 95 L HN 0.314 nan 8.230 nan 0.000 0.432 96 H N -0.652 118.362 119.070 -0.093 0.000 2.422 96 H HA -0.135 4.422 4.556 0.001 0.000 0.298 96 H C 1.297 176.605 175.328 -0.035 0.000 1.098 96 H CA 1.965 57.986 56.048 -0.043 0.000 1.315 96 H CB 0.183 29.934 29.762 -0.018 0.000 1.382 96 H HN 0.503 nan 8.280 nan 0.000 0.523 97 D N 0.025 120.520 120.400 0.158 0.000 2.394 97 D HA 0.010 4.650 4.640 0.001 0.000 0.237 97 D C 1.199 177.517 176.300 0.029 0.000 1.028 97 D CA 0.324 54.392 54.000 0.114 0.000 0.937 97 D CB 0.323 41.196 40.800 0.121 0.000 1.072 97 D HN 0.239 nan 8.370 nan 0.000 0.457 98 M N 0.000 119.624 119.600 0.040 0.000 2.572 98 M HA 0.000 4.481 4.480 0.001 0.000 0.227 98 M CA 0.000 55.326 55.300 0.043 0.000 0.988 98 M CB 0.000 32.602 32.600 0.004 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411