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 3ahp_1_D DATA FIRST_RESID 3 DATA SEQUENCE KPEQLLIFTT CPDADIACRI ATALVEAKLA ACVQIGQAVE SIYQWDNNIC DATA SEQUENCE QSHEVPMQIK CMTTDYPAIE QLVITMHPYE VPEFIATPII GGFGPYLQWI DATA SEQUENCE KDNSPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.009 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 4 P HA 0.436 nan 4.420 nan 0.000 0.281 4 P C 0.228 177.527 177.300 -0.001 0.000 1.281 4 P CA -0.435 62.664 63.100 -0.001 0.000 0.811 4 P CB 1.139 32.840 31.700 0.003 0.000 1.154 5 E N -0.721 119.480 120.200 0.002 0.000 2.385 5 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 5 E C 0.048 176.648 176.600 0.001 0.000 1.013 5 E CA 0.644 57.043 56.400 -0.001 0.000 0.866 5 E CB 0.359 30.057 29.700 -0.004 0.000 0.832 5 E HN 0.524 nan 8.360 nan 0.000 0.500 6 Q N 0.486 120.290 119.800 0.006 0.000 2.345 6 Q HA 0.531 4.871 4.340 -0.000 0.000 0.275 6 Q C -1.009 175.000 176.000 0.015 0.000 1.063 6 Q CA -0.330 55.478 55.803 0.009 0.000 0.819 6 Q CB 2.707 31.451 28.738 0.010 0.000 1.356 6 Q HN -0.033 nan 8.270 nan 0.000 0.418 7 L N 1.684 122.917 121.223 0.016 0.000 2.333 7 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 7 L C -1.114 175.752 176.870 -0.006 0.000 1.010 7 L CA -1.205 53.642 54.840 0.012 0.000 0.818 7 L CB 1.446 43.520 42.059 0.025 0.000 1.306 7 L HN 0.401 nan 8.230 nan 0.000 0.430 8 L N 3.119 124.327 121.223 -0.024 0.000 2.294 8 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 8 L C -0.659 176.108 176.870 -0.171 0.000 1.015 8 L CA 0.122 54.890 54.840 -0.121 0.000 0.831 8 L CB 0.885 42.878 42.059 -0.109 0.000 1.217 8 L HN 0.346 nan 8.230 nan 0.000 0.420 9 I N 5.139 125.562 120.570 -0.245 0.000 2.359 9 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 9 I C -0.855 175.053 176.117 -0.348 0.000 0.987 9 I CA -0.342 60.809 61.300 -0.247 0.000 1.225 9 I CB 1.115 38.945 38.000 -0.283 0.000 1.366 9 I HN 0.444 nan 8.210 nan 0.000 0.466 10 F N 3.998 123.836 119.950 -0.186 0.000 2.427 10 F HA 0.528 5.055 4.527 -0.000 0.000 0.346 10 F C 0.518 176.243 175.800 -0.125 0.000 1.120 10 F CA -0.242 57.691 58.000 -0.112 0.000 1.033 10 F CB 1.977 40.936 39.000 -0.069 0.000 1.126 10 F HN 0.332 nan 8.300 nan 0.000 0.462 11 T N 1.123 115.749 114.554 0.120 0.000 2.778 11 T HA 0.670 5.020 4.350 -0.000 0.000 0.293 11 T C -1.278 173.505 174.700 0.138 0.000 1.144 11 T CA -0.392 61.785 62.100 0.127 0.000 1.010 11 T CB 1.883 70.862 68.868 0.185 0.000 1.325 11 T HN 0.516 nan 8.240 nan 0.000 0.515 12 T N 0.991 115.633 114.554 0.147 0.000 3.032 12 T HA 0.594 4.944 4.350 -0.000 0.000 0.312 12 T C -1.082 173.747 174.700 0.216 0.000 1.078 12 T CA -0.386 61.799 62.100 0.142 0.000 1.028 12 T CB 0.487 69.425 68.868 0.117 0.000 1.091 12 T HN 0.836 nan 8.240 nan 0.000 0.457 13 C N 4.209 123.591 119.300 0.136 0.000 2.562 13 C HA 0.508 4.968 4.460 -0.000 0.000 0.332 13 C C -1.341 173.628 174.990 -0.035 0.000 1.201 13 C CA -1.599 57.440 59.018 0.036 0.000 1.803 13 C CB 1.763 29.477 27.740 -0.044 0.000 2.328 13 C HN 0.617 nan 8.230 nan 0.000 0.500 14 P HA 0.001 nan 4.420 nan 0.000 0.226 14 P C -0.402 176.888 177.300 -0.016 0.000 1.153 14 P CA 1.458 64.513 63.100 -0.075 0.000 0.777 14 P CB -0.034 31.565 31.700 -0.169 0.000 0.794 15 D N -4.664 115.712 120.400 -0.040 0.000 2.653 15 D HA 0.409 5.049 4.640 -0.000 0.000 0.258 15 D C 0.427 176.720 176.300 -0.012 0.000 1.252 15 D CA -0.822 53.174 54.000 -0.007 0.000 0.777 15 D CB 0.091 40.887 40.800 -0.008 0.000 1.339 15 D HN -0.195 nan 8.370 nan 0.000 0.422 16 A N 0.270 123.093 122.820 0.005 0.000 2.015 16 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 16 A C 1.438 179.020 177.584 -0.004 0.000 1.163 16 A CA 1.606 53.647 52.037 0.007 0.000 0.646 16 A CB -0.713 18.296 19.000 0.016 0.000 0.806 16 A HN 0.601 nan 8.150 nan 0.000 0.448 17 D N -0.009 120.385 120.400 -0.011 0.000 2.117 17 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 17 D C 1.886 178.170 176.300 -0.027 0.000 0.987 17 D CA 1.640 55.630 54.000 -0.016 0.000 0.829 17 D CB -0.346 40.444 40.800 -0.017 0.000 0.961 17 D HN 0.672 nan 8.370 nan 0.000 0.460 18 I N -0.772 119.770 120.570 -0.047 0.000 2.500 18 I HA -0.047 4.123 4.170 -0.000 0.000 0.252 18 I C 2.047 178.136 176.117 -0.047 0.000 1.142 18 I CA 0.955 62.214 61.300 -0.067 0.000 1.451 18 I CB 0.100 38.023 38.000 -0.128 0.000 1.093 18 I HN -0.144 nan 8.210 nan 0.000 0.430 19 A N 0.438 123.241 122.820 -0.029 0.000 1.930 19 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 19 A C 2.508 180.096 177.584 0.007 0.000 1.175 19 A CA 1.564 53.601 52.037 0.000 0.000 0.627 19 A CB -1.451 17.557 19.000 0.014 0.000 0.815 19 A HN 0.775 nan 8.150 nan 0.000 0.443 20 C N -1.029 118.272 119.300 0.002 0.000 2.495 20 C HA 0.216 4.675 4.460 -0.000 0.000 0.275 20 C C 2.562 177.554 174.990 0.002 0.000 1.392 20 C CA 0.688 59.711 59.018 0.007 0.000 1.766 20 C CB -1.281 26.464 27.740 0.007 0.000 1.933 20 C HN 0.618 nan 8.230 nan 0.000 0.519 21 R N 0.142 120.638 120.500 -0.006 0.000 2.061 21 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 21 R C 1.975 178.271 176.300 -0.006 0.000 1.140 21 R CA 1.933 58.027 56.100 -0.010 0.000 0.940 21 R CB -0.346 29.942 30.300 -0.020 0.000 0.839 21 R HN 0.496 nan 8.270 nan 0.000 0.429 22 I N 0.858 121.425 120.570 -0.004 0.000 2.264 22 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 22 I C 2.352 178.477 176.117 0.013 0.000 1.111 22 I CA 1.594 62.898 61.300 0.006 0.000 1.382 22 I CB -0.416 37.600 38.000 0.026 0.000 1.060 22 I HN 0.259 nan 8.210 nan 0.000 0.418 23 A N -0.328 122.502 122.820 0.017 0.000 1.858 23 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 23 A C 2.426 180.018 177.584 0.013 0.000 1.190 23 A CA 2.499 54.548 52.037 0.020 0.000 0.617 23 A CB -1.303 17.711 19.000 0.023 0.000 0.827 23 A HN 0.411 nan 8.150 nan 0.000 0.443 24 T N 0.653 115.213 114.554 0.010 0.000 2.684 24 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 24 T C 2.218 176.918 174.700 0.000 0.000 1.036 24 T CA 1.841 63.945 62.100 0.007 0.000 1.148 24 T CB -0.642 68.229 68.868 0.005 0.000 0.863 24 T HN 0.632 nan 8.240 nan 0.000 0.436 25 A N 1.117 123.935 122.820 -0.003 0.000 1.948 25 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 25 A C 2.318 179.895 177.584 -0.012 0.000 1.177 25 A CA 1.427 53.458 52.037 -0.009 0.000 0.636 25 A CB -0.910 18.083 19.000 -0.012 0.000 0.815 25 A HN 0.502 nan 8.150 nan 0.000 0.449 26 L N -0.695 120.523 121.223 -0.008 0.000 2.179 26 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 26 L C 2.607 179.464 176.870 -0.022 0.000 1.096 26 L CA 1.223 56.055 54.840 -0.013 0.000 0.779 26 L CB -0.208 41.850 42.059 -0.002 0.000 0.922 26 L HN 0.453 nan 8.230 nan 0.000 0.443 27 V N -2.608 117.298 119.914 -0.014 0.000 2.725 27 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 27 V C 1.992 178.073 176.094 -0.022 0.000 1.058 27 V CA 1.161 63.449 62.300 -0.020 0.000 1.080 27 V CB -0.002 31.821 31.823 -0.001 0.000 0.713 27 V HN 0.377 nan 8.190 nan 0.000 0.465 28 E N 0.758 120.950 120.200 -0.013 0.000 2.160 28 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 28 E C 2.104 178.690 176.600 -0.023 0.000 0.991 28 E CA 1.514 57.906 56.400 -0.014 0.000 0.810 28 E CB -0.310 29.384 29.700 -0.009 0.000 0.742 28 E HN 0.781 nan 8.360 nan 0.000 0.466 29 A N 0.080 122.882 122.820 -0.029 0.000 2.169 29 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 29 A C 0.621 178.175 177.584 -0.049 0.000 1.153 29 A CA 0.467 52.482 52.037 -0.036 0.000 0.756 29 A CB 0.109 19.088 19.000 -0.034 0.000 0.813 29 A HN 0.128 nan 8.150 nan 0.000 0.471 30 K N -2.133 118.230 120.400 -0.061 0.000 3.446 30 K HA -0.198 4.122 4.320 -0.000 0.000 0.312 30 K C 0.759 177.301 176.600 -0.097 0.000 1.329 30 K CA 1.055 57.286 56.287 -0.092 0.000 0.935 30 K CB -2.313 30.131 32.500 -0.094 0.000 1.281 30 K HN 0.537 nan 8.250 nan 0.000 0.457 31 L N 0.149 121.329 121.223 -0.072 0.000 2.109 31 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 31 L C 1.109 177.938 176.870 -0.068 0.000 1.086 31 L CA 1.359 56.162 54.840 -0.062 0.000 0.760 31 L CB 0.038 42.070 42.059 -0.046 0.000 0.910 31 L HN 0.323 nan 8.230 nan 0.000 0.437 32 A N -1.742 121.035 122.820 -0.072 0.000 2.365 32 A HA 0.655 4.975 4.320 -0.000 0.000 0.318 32 A C 0.551 178.059 177.584 -0.128 0.000 1.091 32 A CA 0.038 52.028 52.037 -0.078 0.000 0.763 32 A CB 1.446 20.425 19.000 -0.035 0.000 1.248 32 A HN 0.134 nan 8.150 nan 0.000 0.442 33 A N 0.470 123.172 122.820 -0.197 0.000 1.930 33 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 33 A C 0.957 178.471 177.584 -0.117 0.000 1.176 33 A CA 1.442 53.258 52.037 -0.368 0.000 0.632 33 A CB -0.478 18.126 19.000 -0.659 0.000 0.819 33 A HN 1.584 nan 8.150 nan 0.000 0.445 34 C N -0.945 118.369 119.300 0.024 0.000 2.891 34 C HA 0.625 5.085 4.460 -0.000 0.000 0.342 34 C C -1.389 173.649 174.990 0.080 0.000 1.126 34 C CA -0.648 58.459 59.018 0.148 0.000 1.322 34 C CB 0.916 28.843 27.740 0.310 0.000 1.763 34 C HN 0.302 nan 8.230 nan 0.000 0.491 35 V N 5.313 125.269 119.914 0.070 0.000 2.656 35 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 35 V C -0.514 175.603 176.094 0.039 0.000 1.051 35 V CA -0.408 61.914 62.300 0.037 0.000 0.893 35 V CB 1.730 33.569 31.823 0.028 0.000 0.999 35 V HN 0.879 nan 8.190 nan 0.000 0.426 36 Q N 3.514 123.325 119.800 0.018 0.000 2.331 36 Q HA 0.704 5.044 4.340 -0.000 0.000 0.267 36 Q C -1.663 174.348 176.000 0.019 0.000 1.006 36 Q CA -0.568 55.246 55.803 0.019 0.000 0.818 36 Q CB 1.879 30.622 28.738 0.008 0.000 1.276 36 Q HN 0.764 nan 8.270 nan 0.000 0.450 37 I N 3.116 123.702 120.570 0.026 0.000 2.389 37 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 37 I C 0.420 176.555 176.117 0.030 0.000 0.999 37 I CA -0.666 60.652 61.300 0.029 0.000 1.129 37 I CB 1.938 39.954 38.000 0.027 0.000 1.288 37 I HN 0.687 nan 8.210 nan 0.000 0.444 38 G N 4.468 113.290 108.800 0.036 0.000 2.477 38 G HA2 0.461 4.421 3.960 -0.000 0.000 0.304 38 G HA3 0.461 4.421 3.960 -0.000 0.000 0.304 38 G C -0.569 174.349 174.900 0.030 0.000 1.175 38 G CA -0.417 44.704 45.100 0.035 0.000 0.907 38 G HN 0.562 nan 8.290 nan 0.000 0.509 39 Q N -0.632 119.184 119.800 0.027 0.000 2.471 39 Q HA 0.444 4.784 4.340 -0.000 0.000 0.223 39 Q C 0.803 176.814 176.000 0.019 0.000 1.045 39 Q CA -0.296 55.523 55.803 0.026 0.000 0.956 39 Q CB 0.786 29.539 28.738 0.026 0.000 1.249 39 Q HN 0.696 nan 8.270 nan 0.000 0.549 40 A N 0.607 123.439 122.820 0.020 0.000 2.507 40 A HA 0.327 4.647 4.320 -0.000 0.000 0.235 40 A C -0.503 177.036 177.584 -0.076 0.000 1.070 40 A CA -0.127 51.904 52.037 -0.010 0.000 0.768 40 A CB 0.470 19.495 19.000 0.043 0.000 1.011 40 A HN 0.392 nan 8.150 nan 0.000 0.502 41 V N 0.822 120.646 119.914 -0.150 0.000 2.888 41 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 41 V C -0.683 175.268 176.094 -0.238 0.000 1.114 41 V CA -0.520 61.701 62.300 -0.132 0.000 0.940 41 V CB 2.151 33.951 31.823 -0.039 0.000 1.021 41 V HN 1.086 nan 8.190 nan 0.000 0.426 42 E N 2.896 122.987 120.200 -0.182 0.000 2.092 42 E HA 0.526 4.876 4.350 -0.000 0.000 0.271 42 E C -0.840 175.768 176.600 0.013 0.000 0.919 42 E CA -0.130 56.188 56.400 -0.137 0.000 0.760 42 E CB 1.384 31.030 29.700 -0.090 0.000 1.106 42 E HN 0.594 nan 8.360 nan 0.000 0.408 43 S N 4.469 120.223 115.700 0.091 0.000 2.499 43 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 43 S C -0.255 174.515 174.600 0.284 0.000 1.219 43 S CA -0.486 57.825 58.200 0.186 0.000 1.062 43 S CB 0.424 63.748 63.200 0.207 0.000 0.978 43 S HN 0.525 nan 8.310 nan 0.000 0.489 44 I N 4.315 125.036 120.570 0.250 0.000 2.436 44 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 44 I C -0.654 175.606 176.117 0.237 0.000 1.010 44 I CA -0.556 60.839 61.300 0.157 0.000 1.098 44 I CB 1.150 39.189 38.000 0.065 0.000 1.266 44 I HN 0.814 nan 8.210 nan 0.000 0.434 45 Y N 2.997 123.333 120.300 0.060 0.000 2.914 45 Y HA 0.586 5.136 4.550 -0.000 0.000 0.327 45 Y C -1.563 174.387 175.900 0.082 0.000 1.440 45 Y CA -1.181 56.958 58.100 0.066 0.000 1.086 45 Y CB 1.016 39.523 38.460 0.078 0.000 1.544 45 Y HN 0.374 nan 8.280 nan 0.000 0.442 46 Q N 0.539 120.436 119.800 0.161 0.000 2.340 46 Q HA 0.307 4.647 4.340 -0.000 0.000 0.268 46 Q C -1.390 174.755 176.000 0.241 0.000 1.031 46 Q CA -0.578 55.282 55.803 0.096 0.000 0.804 46 Q CB 2.291 31.074 28.738 0.076 0.000 1.286 46 Q HN 0.853 nan 8.270 nan 0.000 0.448 47 W N 2.128 123.433 121.300 0.008 0.000 4.252 47 W HA 0.138 4.798 4.660 -0.000 0.000 0.192 47 W C 1.032 177.561 176.519 0.016 0.000 2.591 47 W CA 0.342 57.716 57.345 0.048 0.000 2.174 47 W CB 0.200 29.688 29.460 0.046 0.000 1.743 47 W HN 0.681 nan 8.180 nan 0.000 0.516 48 D N 0.827 121.526 120.400 0.498 0.000 2.390 48 D HA -0.093 4.547 4.640 -0.000 0.000 0.235 48 D C 0.462 176.815 176.300 0.088 0.000 1.040 48 D CA 1.101 55.276 54.000 0.291 0.000 0.923 48 D CB -0.453 40.588 40.800 0.401 0.000 0.886 48 D HN 0.212 nan 8.370 nan 0.000 0.532 49 N N -0.145 118.589 118.700 0.056 0.000 2.869 49 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 49 N C -1.160 174.379 175.510 0.048 0.000 1.104 49 N CA 0.442 53.514 53.050 0.036 0.000 0.760 49 N CB -1.465 37.030 38.487 0.014 0.000 1.108 49 N HN 0.389 nan 8.380 nan 0.000 0.555 50 N N -0.440 118.304 118.700 0.073 0.000 2.453 50 N HA 0.608 5.348 4.740 -0.000 0.000 0.290 50 N C -0.444 175.064 175.510 -0.004 0.000 1.250 50 N CA -0.688 52.384 53.050 0.036 0.000 0.815 50 N CB 1.134 39.645 38.487 0.040 0.000 1.381 50 N HN 0.026 nan 8.380 nan 0.000 0.510 51 I N 1.035 121.582 120.570 -0.038 0.000 2.337 51 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 51 I C -0.586 175.437 176.117 -0.158 0.000 1.046 51 I CA -0.323 60.922 61.300 -0.091 0.000 1.324 51 I CB 0.041 38.007 38.000 -0.056 0.000 1.409 51 I HN 0.311 nan 8.210 nan 0.000 0.494 52 C N 4.989 124.088 119.300 -0.336 0.000 2.351 52 C HA 0.530 4.990 4.460 -0.000 0.000 0.326 52 C C 0.232 175.004 174.990 -0.365 0.000 1.272 52 C CA -0.767 58.009 59.018 -0.404 0.000 1.650 52 C CB 0.732 28.123 27.740 -0.582 0.000 2.257 52 C HN 0.631 nan 8.230 nan 0.000 0.505 53 Q N 1.180 120.904 119.800 -0.127 0.000 2.235 53 Q HA 0.615 4.955 4.340 -0.000 0.000 0.250 53 Q C -0.244 175.831 176.000 0.125 0.000 0.909 53 Q CA 0.381 56.195 55.803 0.019 0.000 0.910 53 Q CB 1.448 30.220 28.738 0.057 0.000 1.223 53 Q HN 0.796 nan 8.270 nan 0.000 0.432 54 S N 0.723 116.567 115.700 0.240 0.000 2.547 54 S HA 0.355 4.825 4.470 -0.000 0.000 0.281 54 S C -1.643 173.104 174.600 0.244 0.000 1.118 54 S CA -0.637 57.734 58.200 0.283 0.000 0.947 54 S CB 0.720 64.156 63.200 0.393 0.000 1.053 54 S HN 0.522 nan 8.310 nan 0.000 0.482 55 H N 3.302 122.440 119.070 0.114 0.000 2.641 55 H HA 0.362 4.917 4.556 -0.000 0.000 0.295 55 H C -0.320 175.058 175.328 0.083 0.000 1.070 55 H CA -0.061 56.039 56.048 0.085 0.000 1.257 55 H CB 0.649 30.446 29.762 0.059 0.000 1.393 55 H HN 0.654 nan 8.280 nan 0.000 0.464 56 E N 2.054 122.281 120.200 0.045 0.000 2.378 56 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 56 E C -0.692 175.925 176.600 0.029 0.000 0.932 56 E CA -1.297 55.138 56.400 0.059 0.000 0.795 56 E CB 2.509 32.259 29.700 0.083 0.000 1.296 56 E HN 0.200 nan 8.360 nan 0.000 0.438 57 V N -1.187 118.751 119.914 0.040 0.000 2.435 57 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 57 V C -2.507 173.620 176.094 0.054 0.000 1.030 57 V CA -2.415 59.908 62.300 0.038 0.000 0.881 57 V CB 1.003 32.845 31.823 0.032 0.000 0.983 57 V HN 0.533 nan 8.190 nan 0.000 0.445 58 P HA 0.553 nan 4.420 nan 0.000 0.292 58 P C -1.052 176.293 177.300 0.075 0.000 1.283 58 P CA -0.511 62.638 63.100 0.082 0.000 0.835 58 P CB 1.554 33.308 31.700 0.090 0.000 1.017 59 M N 2.223 121.871 119.600 0.080 0.000 2.464 59 M HA 0.349 4.829 4.480 -0.000 0.000 0.308 59 M C -0.070 176.220 176.300 -0.017 0.000 1.127 59 M CA -0.589 54.735 55.300 0.039 0.000 0.913 59 M CB 2.812 35.441 32.600 0.047 0.000 1.689 59 M HN 0.287 nan 8.290 nan 0.000 0.445 60 Q N 2.541 122.283 119.800 -0.096 0.000 2.337 60 Q HA 0.812 5.152 4.340 -0.000 0.000 0.266 60 Q C -1.319 174.580 176.000 -0.168 0.000 1.023 60 Q CA -0.738 54.902 55.803 -0.273 0.000 0.829 60 Q CB 2.195 30.613 28.738 -0.533 0.000 1.306 60 Q HN 0.620 nan 8.270 nan 0.000 0.449 61 I N 1.778 122.236 120.570 -0.186 0.000 2.406 61 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 61 I C -0.669 175.396 176.117 -0.087 0.000 0.999 61 I CA -0.819 60.428 61.300 -0.088 0.000 1.124 61 I CB 1.701 39.674 38.000 -0.045 0.000 1.289 61 I HN 0.445 nan 8.210 nan 0.000 0.441 62 K N 5.778 126.160 120.400 -0.030 0.000 2.185 62 K HA 0.758 5.078 4.320 -0.000 0.000 0.269 62 K C -0.832 175.752 176.600 -0.027 0.000 0.987 62 K CA -0.438 55.845 56.287 -0.006 0.000 0.865 62 K CB 1.580 34.127 32.500 0.077 0.000 1.090 62 K HN 0.820 nan 8.250 nan 0.000 0.450 63 C N 0.191 119.475 119.300 -0.027 0.000 3.295 63 C HA 0.558 5.018 4.460 -0.000 0.000 0.341 63 C C -1.250 173.727 174.990 -0.022 0.000 1.418 63 C CA -1.306 57.691 59.018 -0.035 0.000 1.240 63 C CB 0.840 28.578 27.740 -0.003 0.000 1.562 63 C HN 0.591 nan 8.230 nan 0.000 0.457 64 M N 2.152 121.737 119.600 -0.024 0.000 2.277 64 M HA 0.302 4.782 4.480 -0.000 0.000 0.350 64 M C 1.290 177.609 176.300 0.031 0.000 1.180 64 M CA -0.025 55.268 55.300 -0.011 0.000 1.103 64 M CB 1.165 33.746 32.600 -0.032 0.000 1.577 64 M HN 0.963 nan 8.290 nan 0.000 0.459 65 T N 0.549 115.124 114.554 0.034 0.000 2.788 65 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 65 T C 1.674 176.425 174.700 0.086 0.000 1.044 65 T CA 2.075 64.212 62.100 0.060 0.000 1.139 65 T CB -0.112 68.768 68.868 0.021 0.000 0.867 65 T HN 0.818 nan 8.240 nan 0.000 0.454 66 T N 1.184 115.766 114.554 0.048 0.000 2.977 66 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 66 T C 1.188 175.921 174.700 0.056 0.000 1.105 66 T CA 0.967 63.093 62.100 0.044 0.000 1.116 66 T CB -0.400 68.477 68.868 0.015 0.000 0.878 66 T HN 0.252 nan 8.240 nan 0.000 0.509 67 D N -0.677 119.759 120.400 0.060 0.000 2.349 67 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 67 D C 1.126 177.461 176.300 0.059 0.000 1.063 67 D CA -0.052 53.970 54.000 0.037 0.000 0.847 67 D CB -0.085 40.716 40.800 0.002 0.000 0.933 67 D HN 0.478 nan 8.370 nan 0.000 0.513 68 Y N 2.443 122.759 120.300 0.026 0.000 2.053 68 Y HA -0.191 4.359 4.550 -0.000 0.000 0.277 68 Y C -0.866 175.075 175.900 0.068 0.000 1.159 68 Y CA 1.972 60.110 58.100 0.063 0.000 1.125 68 Y CB -1.253 37.245 38.460 0.064 0.000 0.969 68 Y HN 0.005 nan 8.280 nan 0.000 0.492 69 P HA -0.260 nan 4.420 nan 0.000 0.215 69 P C 1.520 178.740 177.300 -0.133 0.000 1.157 69 P CA 2.744 65.816 63.100 -0.047 0.000 0.874 69 P CB -0.418 31.311 31.700 0.047 0.000 0.790 70 A N -0.789 121.978 122.820 -0.087 0.000 1.883 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 70 A C 2.228 179.736 177.584 -0.128 0.000 1.186 70 A CA 1.764 53.748 52.037 -0.088 0.000 0.624 70 A CB -1.692 17.275 19.000 -0.054 0.000 0.822 70 A HN 0.125 nan 8.150 nan 0.000 0.444 71 I N -0.830 119.651 120.570 -0.148 0.000 2.226 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 71 I C 2.599 178.580 176.117 -0.228 0.000 1.100 71 I CA 1.732 62.956 61.300 -0.126 0.000 1.374 71 I CB -0.342 37.628 38.000 -0.050 0.000 1.057 71 I HN 0.512 nan 8.210 nan 0.000 0.413 72 E N 0.771 120.713 120.200 -0.431 0.000 2.017 72 E HA -0.321 4.029 4.350 -0.000 0.000 0.193 72 E C 2.208 178.536 176.600 -0.452 0.000 0.997 72 E CA 1.632 57.644 56.400 -0.647 0.000 0.804 72 E CB -0.075 29.244 29.700 -0.636 0.000 0.757 72 E HN 0.440 nan 8.360 nan 0.000 0.448 73 Q N 0.287 119.921 119.800 -0.277 0.000 2.029 73 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 73 Q C 2.384 178.285 176.000 -0.164 0.000 0.999 73 Q CA 2.031 57.724 55.803 -0.184 0.000 0.857 73 Q CB -0.271 28.395 28.738 -0.121 0.000 0.926 73 Q HN 0.298 nan 8.270 nan 0.000 0.415 74 L N -0.154 120.982 121.223 -0.145 0.000 1.971 74 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 74 L C 2.288 179.090 176.870 -0.113 0.000 1.072 74 L CA 1.791 56.568 54.840 -0.104 0.000 0.758 74 L CB -0.794 41.217 42.059 -0.080 0.000 0.889 74 L HN 0.194 nan 8.230 nan 0.000 0.433 75 V N -0.223 119.595 119.914 -0.159 0.000 2.407 75 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 75 V C 2.438 178.434 176.094 -0.162 0.000 1.055 75 V CA 1.489 63.709 62.300 -0.134 0.000 1.049 75 V CB -0.560 31.197 31.823 -0.111 0.000 0.662 75 V HN 0.388 nan 8.190 nan 0.000 0.455 76 I N 0.060 120.460 120.570 -0.284 0.000 2.406 76 I HA -0.130 4.040 4.170 -0.000 0.000 0.249 76 I C 2.521 178.590 176.117 -0.080 0.000 1.122 76 I CA 1.503 62.667 61.300 -0.225 0.000 1.431 76 I CB -1.677 36.146 38.000 -0.296 0.000 1.087 76 I HN 0.323 nan 8.210 nan 0.000 0.424 77 T N 1.257 115.764 114.554 -0.079 0.000 2.684 77 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 77 T C 1.961 176.657 174.700 -0.006 0.000 1.036 77 T CA 1.478 63.557 62.100 -0.035 0.000 1.148 77 T CB -0.221 68.620 68.868 -0.045 0.000 0.863 77 T HN 0.238 nan 8.240 nan 0.000 0.436 78 M N -0.064 119.530 119.600 -0.011 0.000 2.374 78 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 78 M C 0.860 177.160 176.300 -0.000 0.000 1.067 78 M CA 0.663 55.957 55.300 -0.010 0.000 1.103 78 M CB -0.249 32.341 32.600 -0.016 0.000 1.402 78 M HN 0.296 nan 8.290 nan 0.000 0.444 79 H N 1.454 120.483 119.070 -0.069 0.000 2.610 79 H HA 0.086 4.642 4.556 -0.000 0.000 0.336 79 H C -1.587 173.703 175.328 -0.063 0.000 1.087 79 H CA -1.374 54.624 56.048 -0.085 0.000 1.405 79 H CB 1.072 30.784 29.762 -0.085 0.000 1.460 79 H HN -0.110 nan 8.280 nan 0.000 0.538 80 P HA -0.131 nan 4.420 nan 0.000 0.223 80 P C -0.557 176.891 177.300 0.248 0.000 1.151 80 P CA 0.910 63.978 63.100 -0.054 0.000 0.787 80 P CB 0.327 31.895 31.700 -0.219 0.000 0.788 81 Y N 0.999 121.494 120.300 0.324 0.000 2.307 81 Y HA 0.113 4.663 4.550 -0.000 0.000 0.324 81 Y C 2.038 178.024 175.900 0.142 0.000 1.238 81 Y CA -1.694 56.548 58.100 0.237 0.000 1.280 81 Y CB 0.298 38.909 38.460 0.252 0.000 1.248 81 Y HN -0.084 nan 8.280 nan 0.000 0.508 82 E N 0.983 121.336 120.200 0.254 0.000 2.152 82 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 82 E C 0.239 176.895 176.600 0.092 0.000 0.983 82 E CA 1.006 57.486 56.400 0.133 0.000 0.818 82 E CB 0.061 29.816 29.700 0.093 0.000 0.758 82 E HN 0.233 nan 8.360 nan 0.000 0.467 83 V N 1.499 121.477 119.914 0.108 0.000 2.538 83 V HA 0.339 4.459 4.120 -0.000 0.000 0.265 83 V C -3.009 173.114 176.094 0.048 0.000 0.977 83 V CA -1.954 60.376 62.300 0.050 0.000 0.852 83 V CB 1.285 33.125 31.823 0.029 0.000 1.058 83 V HN -0.164 nan 8.190 nan 0.000 0.462 84 P HA 0.302 nan 4.420 nan 0.000 0.276 84 P C -0.370 176.902 177.300 -0.047 0.000 1.244 84 P CA -0.167 62.818 63.100 -0.192 0.000 0.801 84 P CB 0.646 31.846 31.700 -0.833 0.000 1.006 85 E N 1.398 121.594 120.200 -0.006 0.000 2.406 85 E HA 0.102 4.452 4.350 -0.000 0.000 0.258 85 E C -1.512 175.189 176.600 0.169 0.000 1.043 85 E CA 0.052 56.490 56.400 0.063 0.000 0.929 85 E CB -0.297 29.433 29.700 0.050 0.000 0.969 85 E HN 0.284 nan 8.360 nan 0.000 0.462 86 F N 6.983 126.938 119.950 0.008 0.000 3.051 86 F HA 0.323 4.850 4.527 -0.000 0.000 0.363 86 F C -1.322 174.538 175.800 0.100 0.000 1.257 86 F CA -0.713 57.316 58.000 0.047 0.000 1.126 86 F CB 0.746 39.755 39.000 0.015 0.000 1.476 86 F HN 0.414 nan 8.300 nan 0.000 0.576 87 I N 2.376 122.843 120.570 -0.171 0.000 2.730 87 I HA 0.990 5.160 4.170 -0.000 0.000 0.298 87 I C -1.150 174.914 176.117 -0.089 0.000 1.089 87 I CA -0.982 60.283 61.300 -0.059 0.000 1.041 87 I CB 2.049 40.056 38.000 0.011 0.000 1.235 87 I HN 0.529 nan 8.210 nan 0.000 0.423 88 A N 3.358 126.152 122.820 -0.042 0.000 2.340 88 A HA 0.881 5.201 4.320 -0.000 0.000 0.331 88 A C -0.378 177.215 177.584 0.016 0.000 1.140 88 A CA -0.571 51.445 52.037 -0.035 0.000 0.801 88 A CB 1.677 20.604 19.000 -0.123 0.000 1.234 88 A HN 0.785 nan 8.150 nan 0.000 0.469 89 T N 3.050 117.635 114.554 0.052 0.000 2.916 89 T HA 0.651 5.001 4.350 -0.000 0.000 0.298 89 T C -3.039 171.689 174.700 0.046 0.000 1.031 89 T CA -1.128 61.019 62.100 0.078 0.000 0.993 89 T CB 1.815 70.807 68.868 0.206 0.000 1.045 89 T HN 0.496 nan 8.240 nan 0.000 0.454 90 P HA 0.362 nan 4.420 nan 0.000 0.281 90 P C -0.569 176.755 177.300 0.040 0.000 1.252 90 P CA -0.323 62.790 63.100 0.023 0.000 0.778 90 P CB 0.477 32.185 31.700 0.013 0.000 0.895 91 I N 5.309 125.901 120.570 0.038 0.000 2.379 91 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 91 I C 1.703 177.845 176.117 0.042 0.000 1.063 91 I CA -0.065 61.265 61.300 0.049 0.000 1.351 91 I CB 0.461 38.495 38.000 0.056 0.000 1.410 91 I HN 0.375 nan 8.210 nan 0.000 0.505 92 I N 2.451 123.048 120.570 0.045 0.000 4.154 92 I HA 0.595 4.765 4.170 -0.000 0.000 0.334 92 I C 0.537 176.680 176.117 0.043 0.000 1.371 92 I CA -0.188 61.134 61.300 0.037 0.000 1.110 92 I CB 0.601 38.619 38.000 0.030 0.000 1.085 92 I HN 0.571 nan 8.210 nan 0.000 0.398 93 G N -0.131 108.704 108.800 0.058 0.000 2.430 93 G HA2 0.619 4.579 3.960 -0.000 0.000 0.300 93 G HA3 0.619 4.579 3.960 -0.000 0.000 0.300 93 G C -0.918 174.041 174.900 0.099 0.000 1.330 93 G CA -0.200 44.941 45.100 0.069 0.000 0.813 93 G HN 0.594 nan 8.290 nan 0.000 0.487 94 G N -1.849 107.023 108.800 0.120 0.000 2.359 94 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 94 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 94 G C -1.511 173.532 174.900 0.239 0.000 1.300 94 G CA -0.435 44.768 45.100 0.172 0.000 0.888 94 G HN 1.488 nan 8.290 nan 0.000 0.541 95 F N 2.664 122.670 119.950 0.093 0.000 2.533 95 F HA 0.484 5.011 4.527 -0.000 0.000 0.378 95 F C 1.626 177.502 175.800 0.125 0.000 1.070 95 F CA 0.516 58.569 58.000 0.089 0.000 1.172 95 F CB 0.940 39.980 39.000 0.065 0.000 1.085 95 F HN 0.794 nan 8.300 nan 0.000 0.552 96 G N 6.596 115.242 108.800 -0.258 0.000 2.599 96 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 96 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 96 G C -0.812 173.894 174.900 -0.323 0.000 1.193 96 G CA 0.924 45.865 45.100 -0.264 0.000 0.778 96 G HN 0.569 nan 8.290 nan 0.000 0.589 97 P HA -0.076 nan 4.420 nan 0.000 0.218 97 P C 1.355 178.613 177.300 -0.070 0.000 1.149 97 P CA 0.830 63.722 63.100 -0.347 0.000 0.817 97 P CB -0.114 31.307 31.700 -0.464 0.000 0.785 98 Y N 0.150 120.388 120.300 -0.103 0.000 2.049 98 Y HA -0.254 4.296 4.550 -0.000 0.000 0.277 98 Y C 2.051 178.059 175.900 0.180 0.000 1.143 98 Y CA 1.288 59.468 58.100 0.133 0.000 1.115 98 Y CB -1.024 37.563 38.460 0.211 0.000 0.975 98 Y HN -0.261 nan 8.280 nan 0.000 0.487 99 L N 0.501 121.799 121.223 0.126 0.000 2.085 99 L HA -0.337 4.003 4.340 -0.000 0.000 0.218 99 L C 2.464 179.314 176.870 -0.034 0.000 1.080 99 L CA 2.280 57.135 54.840 0.026 0.000 0.776 99 L CB -1.405 40.688 42.059 0.057 0.000 0.891 99 L HN 0.406 nan 8.230 nan 0.000 0.437 100 Q N -1.874 117.916 119.800 -0.017 0.000 2.083 100 Q HA -0.234 4.106 4.340 -0.000 0.000 0.198 100 Q C 2.106 178.112 176.000 0.010 0.000 0.969 100 Q CA 1.543 57.336 55.803 -0.017 0.000 0.838 100 Q CB -0.601 28.124 28.738 -0.022 0.000 0.900 100 Q HN 0.513 nan 8.270 nan 0.000 0.436 101 W N 0.431 121.635 121.300 -0.160 0.000 2.325 101 W HA -0.195 4.465 4.660 0.000 0.000 0.299 101 W C 1.381 177.785 176.519 -0.191 0.000 1.215 101 W CA 1.803 59.052 57.345 -0.159 0.000 1.244 101 W CB -0.243 29.123 29.460 -0.157 0.000 1.140 101 W HN 0.222 nan 8.180 nan 0.000 0.523 102 I N 0.643 121.061 120.570 -0.255 0.000 2.252 102 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 102 I C 2.451 178.389 176.117 -0.298 0.000 1.102 102 I CA 1.891 62.951 61.300 -0.400 0.000 1.385 102 I CB -0.652 37.189 38.000 -0.266 0.000 1.064 102 I HN -0.100 nan 8.210 nan 0.000 0.414 103 K N 0.747 121.037 120.400 -0.183 0.000 2.283 103 K HA -0.192 4.128 4.320 -0.000 0.000 0.202 103 K C 1.518 178.030 176.600 -0.147 0.000 1.048 103 K CA 1.373 57.581 56.287 -0.132 0.000 0.948 103 K CB 0.047 32.500 32.500 -0.080 0.000 0.742 103 K HN 0.179 nan 8.250 nan 0.000 0.458 104 D N 0.355 120.643 120.400 -0.187 0.000 2.149 104 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 104 D C 1.343 177.536 176.300 -0.178 0.000 0.972 104 D CA 1.148 55.055 54.000 -0.154 0.000 0.835 104 D CB -0.079 40.648 40.800 -0.122 0.000 0.966 104 D HN 0.506 nan 8.370 nan 0.000 0.476 105 N N -0.488 118.046 118.700 -0.276 0.000 2.282 105 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 105 N C 0.469 175.863 175.510 -0.194 0.000 1.099 105 N CA -0.036 52.865 53.050 -0.248 0.000 0.878 105 N CB 0.200 38.513 38.487 -0.291 0.000 0.993 105 N HN -0.186 nan 8.380 nan 0.000 0.481 106 S N 2.636 118.223 115.700 -0.188 0.000 2.817 106 S HA -0.046 4.424 4.470 -0.000 0.000 0.333 106 S C -1.699 172.842 174.600 -0.097 0.000 1.227 106 S CA -0.506 57.619 58.200 -0.124 0.000 1.027 106 S CB 0.568 63.703 63.200 -0.107 0.000 0.732 106 S HN 0.312 nan 8.310 nan 0.000 0.499 107 P HA 0.301 nan 4.420 nan 0.000 0.269 107 P C -0.242 177.032 177.300 -0.044 0.000 1.478 107 P CA -0.157 62.908 63.100 -0.057 0.000 1.045 107 P CB -0.022 31.647 31.700 -0.052 0.000 1.512 108 S N 0.000 115.674 115.700 -0.044 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 108 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517