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 2qh9_1_A DATA FIRST_RESID -2 DATA SEQUENCE GNAXKKWRFL GIDDSFDDRK CCVVGCVTCG GYVEGFLYTE IDIDGLDATD DATA SEQUENCE KLISXVRRSK FREQIKCIFL PGITLGGFNL VDIQRVYRET KIPVVVVXRR DATA SEQUENCE KPDXEEFDSA XRNLENYELR RKIVEVAGEI HRIGDIYIQT AGLTPSEAEK DATA SEQUENCE LVKASLIKGN XPEPVRISHL VASAIIHG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 174.816 174.900 -0.140 0.000 0.946 -2 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 -1 N N 1.793 120.435 118.700 -0.097 0.000 2.091 -1 N HA -0.051 4.690 4.740 0.001 0.000 0.193 -1 N C 1.604 177.046 175.510 -0.113 0.000 1.021 -1 N CA 1.350 54.351 53.050 -0.082 0.000 0.862 -1 N CB -0.724 37.732 38.487 -0.052 0.000 1.018 -1 N HN 0.736 nan 8.380 nan 0.000 0.429 3 K N 0.317 120.658 120.400 -0.099 0.000 2.426 3 K HA 0.077 4.397 4.320 0.001 0.000 0.193 3 K C -0.206 176.394 176.600 -0.001 0.000 1.028 3 K CA 0.133 56.401 56.287 -0.032 0.000 1.047 3 K CB 0.277 32.790 32.500 0.021 0.000 0.821 3 K HN -0.030 nan 8.250 nan 0.000 0.513 4 W N 2.173 123.262 121.300 -0.352 0.000 2.158 4 W HA 0.126 4.787 4.660 0.001 0.000 0.339 4 W C 0.584 176.541 176.519 -0.937 0.000 1.294 4 W CA -0.986 56.044 57.345 -0.526 0.000 1.231 4 W CB -0.027 29.194 29.460 -0.399 0.000 1.143 4 W HN -0.177 nan 8.180 nan 0.000 0.571 5 R N 1.815 122.118 120.500 -0.328 0.000 2.401 5 R HA 0.276 4.617 4.340 0.001 0.000 0.299 5 R C -0.842 175.330 176.300 -0.213 0.000 1.064 5 R CA 0.162 56.095 56.100 -0.278 0.000 1.000 5 R CB -0.248 29.991 30.300 -0.103 0.000 0.973 5 R HN -0.007 nan 8.270 nan 0.000 0.438 6 F N 2.863 122.873 119.950 0.100 0.000 2.532 6 F HA 0.419 4.946 4.527 0.000 0.000 0.321 6 F C -0.449 175.397 175.800 0.076 0.000 1.089 6 F CA -1.443 56.655 58.000 0.164 0.000 0.926 6 F CB 1.316 40.518 39.000 0.336 0.000 1.168 6 F HN 0.191 nan 8.300 nan 0.000 0.459 7 L N 2.559 123.958 121.223 0.294 0.000 2.287 7 L HA 0.861 5.202 4.340 0.001 0.000 0.287 7 L C -0.232 176.775 176.870 0.228 0.000 1.022 7 L CA -0.156 54.779 54.840 0.159 0.000 0.814 7 L CB 1.122 43.234 42.059 0.090 0.000 1.217 7 L HN 0.631 nan 8.230 nan 0.000 0.420 8 G N 6.036 114.950 108.800 0.190 0.000 2.416 8 G HA2 0.661 4.621 3.960 0.001 0.000 0.324 8 G HA3 0.661 4.621 3.960 0.001 0.000 0.324 8 G C -1.047 173.940 174.900 0.145 0.000 1.194 8 G CA -0.438 44.781 45.100 0.199 0.000 0.922 8 G HN 0.594 nan 8.290 nan 0.000 0.467 9 I N 1.698 122.353 120.570 0.141 0.000 2.509 9 I HA 0.447 4.618 4.170 0.001 0.000 0.293 9 I C -0.916 175.274 176.117 0.122 0.000 1.020 9 I CA -0.665 60.707 61.300 0.121 0.000 1.088 9 I CB 2.496 40.552 38.000 0.093 0.000 1.267 9 I HN 0.335 nan 8.210 nan 0.000 0.430 10 D N 3.403 123.884 120.400 0.134 0.000 2.610 10 D HA 0.423 5.064 4.640 0.001 0.000 0.271 10 D C -1.833 174.552 176.300 0.140 0.000 1.174 10 D CA -0.128 53.961 54.000 0.148 0.000 0.949 10 D CB 2.489 43.412 40.800 0.204 0.000 1.430 10 D HN 0.586 nan 8.370 nan 0.000 0.467 11 D N -1.073 119.427 120.400 0.166 0.000 2.614 11 D HA 0.648 5.289 4.640 0.001 0.000 0.264 11 D C -1.175 175.235 176.300 0.184 0.000 1.092 11 D CA -0.607 53.484 54.000 0.151 0.000 1.071 11 D CB 1.470 42.360 40.800 0.149 0.000 1.443 11 D HN 0.132 nan 8.370 nan 0.000 0.528 12 S N -1.023 114.776 115.700 0.165 0.000 2.537 12 S HA 0.726 5.197 4.470 0.001 0.000 0.270 12 S C -1.929 172.779 174.600 0.179 0.000 1.142 12 S CA -0.930 57.348 58.200 0.130 0.000 0.870 12 S CB 0.434 63.620 63.200 -0.024 0.000 1.112 12 S HN 0.591 nan 8.310 nan 0.000 0.466 13 F N 1.658 121.608 119.950 -0.001 0.000 2.641 13 F HA 0.791 5.318 4.527 0.001 0.000 0.308 13 F C -0.477 175.326 175.800 0.005 0.000 1.105 13 F CA -0.911 57.078 58.000 -0.018 0.000 0.964 13 F CB 0.682 39.702 39.000 0.033 0.000 1.294 13 F HN 0.547 nan 8.300 nan 0.000 0.442 14 D N 0.369 120.815 120.400 0.077 0.000 2.489 14 D HA 0.171 4.812 4.640 0.001 0.000 0.232 14 D C 0.582 176.999 176.300 0.194 0.000 1.230 14 D CA 0.374 54.414 54.000 0.068 0.000 1.101 14 D CB -0.439 40.376 40.800 0.025 0.000 1.198 14 D HN 0.549 nan 8.370 nan 0.000 0.611 15 D N -1.313 119.164 120.400 0.130 0.000 2.347 15 D HA -0.078 4.563 4.640 0.001 0.000 0.215 15 D C 1.306 177.675 176.300 0.115 0.000 0.976 15 D CA 0.645 54.723 54.000 0.129 0.000 0.884 15 D CB 0.039 40.889 40.800 0.084 0.000 0.915 15 D HN 0.597 nan 8.370 nan 0.000 0.526 16 R N -1.021 119.543 120.500 0.106 0.000 2.646 16 R HA 0.249 4.590 4.340 0.001 0.000 0.226 16 R C 0.500 176.843 176.300 0.072 0.000 0.928 16 R CA -0.442 55.703 56.100 0.075 0.000 1.010 16 R CB 0.608 30.939 30.300 0.052 0.000 1.516 16 R HN -0.052 nan 8.270 nan 0.000 0.621 17 K N 0.881 121.334 120.400 0.087 0.000 2.422 17 K HA 0.416 4.736 4.320 0.001 0.000 0.251 17 K C -1.950 174.717 176.600 0.112 0.000 0.933 17 K CA -0.722 55.609 56.287 0.074 0.000 0.798 17 K CB 2.748 35.281 32.500 0.055 0.000 1.238 17 K HN 0.161 nan 8.250 nan 0.000 0.428 18 C N 5.310 124.659 119.300 0.082 0.000 2.369 18 C HA 0.703 5.163 4.460 0.001 0.000 0.322 18 C C -0.147 174.854 174.990 0.019 0.000 1.258 18 C CA -0.524 58.553 59.018 0.097 0.000 1.487 18 C CB -0.969 26.799 27.740 0.046 0.000 2.165 18 C HN 0.878 nan 8.230 nan 0.000 0.483 19 C N 5.082 124.393 119.300 0.019 0.000 2.454 19 C HA 0.924 5.385 4.460 0.001 0.000 0.336 19 C C -0.545 174.397 174.990 -0.080 0.000 1.189 19 C CA -0.502 58.458 59.018 -0.096 0.000 1.877 19 C CB 0.398 28.147 27.740 0.015 0.000 2.348 19 C HN 0.756 nan 8.230 nan 0.000 0.508 20 V N 2.962 122.750 119.914 -0.210 0.000 2.531 20 V HA 0.615 4.735 4.120 0.001 0.000 0.301 20 V C -0.290 175.761 176.094 -0.072 0.000 1.034 20 V CA -0.257 61.990 62.300 -0.088 0.000 0.865 20 V CB 1.568 33.341 31.823 -0.083 0.000 0.995 20 V HN 0.902 nan 8.190 nan 0.000 0.424 21 V N 3.344 123.298 119.914 0.068 0.000 2.555 21 V HA 0.836 4.956 4.120 0.001 0.000 0.302 21 V C 0.600 176.802 176.094 0.179 0.000 1.038 21 V CA -0.364 62.038 62.300 0.169 0.000 0.887 21 V CB 1.981 33.933 31.823 0.215 0.000 0.991 21 V HN 0.946 nan 8.190 nan 0.000 0.434 22 G N 1.480 110.408 108.800 0.214 0.000 2.416 22 G HA2 0.556 4.516 3.960 0.001 0.000 0.329 22 G HA3 0.556 4.516 3.960 0.001 0.000 0.329 22 G C -1.051 173.964 174.900 0.190 0.000 1.173 22 G CA -0.440 44.764 45.100 0.172 0.000 0.929 22 G HN 0.888 nan 8.290 nan 0.000 0.475 23 C N 2.263 121.593 119.300 0.050 0.000 2.441 23 C HA 0.720 5.181 4.460 0.001 0.000 0.318 23 C C -0.412 174.433 174.990 -0.241 0.000 1.222 23 C CA -0.393 58.485 59.018 -0.233 0.000 1.474 23 C CB 0.625 28.250 27.740 -0.191 0.000 2.125 23 C HN 0.551 nan 8.230 nan 0.000 0.479 24 V N 6.101 125.757 119.914 -0.429 0.000 2.398 24 V HA 0.661 4.781 4.120 0.001 0.000 0.286 24 V C 0.595 176.452 176.094 -0.395 0.000 1.026 24 V CA 0.038 62.089 62.300 -0.415 0.000 0.868 24 V CB 1.818 33.170 31.823 -0.785 0.000 0.982 24 V HN 1.031 nan 8.190 nan 0.000 0.443 25 T N 1.028 115.464 114.554 -0.197 0.000 2.924 25 T HA 0.582 4.932 4.350 0.001 0.000 0.291 25 T C -0.715 173.940 174.700 -0.076 0.000 1.045 25 T CA -0.781 61.246 62.100 -0.122 0.000 1.015 25 T CB 1.731 70.582 68.868 -0.029 0.000 1.103 25 T HN 0.717 nan 8.240 nan 0.000 0.496 26 C N 1.980 121.272 119.300 -0.014 0.000 2.383 26 C HA 0.760 5.221 4.460 0.001 0.000 0.330 26 C C 1.432 176.450 174.990 0.046 0.000 1.168 26 C CA 0.773 59.784 59.018 -0.012 0.000 1.374 26 C CB -0.733 27.019 27.740 0.021 0.000 2.014 26 C HN 1.833 nan 8.230 nan 0.000 0.439 27 G N 3.999 112.808 108.800 0.015 0.000 2.258 27 G HA2 0.128 4.089 3.960 0.001 0.000 0.274 27 G HA3 0.128 4.089 3.960 0.001 0.000 0.274 27 G C 1.334 176.280 174.900 0.078 0.000 1.021 27 G CA 1.344 46.471 45.100 0.045 0.000 0.798 27 G HN 2.737 nan 8.290 nan 0.000 0.507 28 G N -1.949 106.903 108.800 0.086 0.000 2.217 28 G HA2 -0.205 3.755 3.960 0.001 0.000 0.246 28 G HA3 -0.205 3.755 3.960 0.001 0.000 0.246 28 G C 0.402 175.350 174.900 0.081 0.000 0.990 28 G CA 0.626 45.771 45.100 0.074 0.000 0.627 28 G HN 1.925 nan 8.290 nan 0.000 0.522 29 Y N 2.236 122.524 120.300 -0.020 0.000 2.436 29 Y HA 0.515 5.065 4.550 0.001 0.000 0.343 29 Y C 0.737 176.601 175.900 -0.059 0.000 1.008 29 Y CA -0.593 57.492 58.100 -0.024 0.000 1.241 29 Y CB 1.003 39.454 38.460 -0.016 0.000 1.153 29 Y HN 0.152 nan 8.280 nan 0.000 0.521 30 V N 8.141 127.719 119.914 -0.561 0.000 2.485 30 V HA -0.051 4.069 4.120 0.001 0.000 0.287 30 V C 0.552 176.303 176.094 -0.572 0.000 1.022 30 V CA 0.803 62.797 62.300 -0.511 0.000 1.067 30 V CB 0.651 32.244 31.823 -0.383 0.000 0.967 30 V HN 0.924 nan 8.190 nan 0.000 0.479 31 E N 3.172 123.131 120.200 -0.401 0.000 2.434 31 E HA 0.371 4.721 4.350 0.001 0.000 0.207 31 E C 0.788 177.302 176.600 -0.143 0.000 0.929 31 E CA 0.498 56.773 56.400 -0.209 0.000 1.001 31 E CB 1.226 30.844 29.700 -0.135 0.000 1.016 31 E HN 0.839 nan 8.360 nan 0.000 0.502 32 G N 0.238 108.806 108.800 -0.385 0.000 2.466 32 G HA2 0.473 4.433 3.960 0.001 0.000 0.291 32 G HA3 0.473 4.433 3.960 0.001 0.000 0.291 32 G C -1.822 172.823 174.900 -0.426 0.000 1.460 32 G CA -0.844 44.169 45.100 -0.144 0.000 0.791 32 G HN -0.024 nan 8.290 nan 0.000 0.505 33 F N -0.962 119.039 119.950 0.085 0.000 2.620 33 F HA 0.837 5.365 4.527 0.002 0.000 0.320 33 F C 0.041 175.916 175.800 0.125 0.000 1.069 33 F CA -0.806 57.241 58.000 0.079 0.000 0.953 33 F CB 2.498 41.538 39.000 0.068 0.000 1.322 33 F HN 0.331 nan 8.300 nan 0.000 0.479 34 L N 1.275 122.709 121.223 0.351 0.000 2.393 34 L HA 0.547 4.888 4.340 0.001 0.000 0.260 34 L C -1.808 175.245 176.870 0.305 0.000 1.002 34 L CA -1.074 53.927 54.840 0.269 0.000 0.818 34 L CB 2.753 44.924 42.059 0.187 0.000 1.369 34 L HN 0.587 nan 8.230 nan 0.000 0.412 35 Y N 0.504 120.870 120.300 0.111 0.000 2.504 35 Y HA 0.691 5.241 4.550 0.001 0.000 0.344 35 Y C -0.595 175.342 175.900 0.061 0.000 1.023 35 Y CA -0.243 57.904 58.100 0.078 0.000 1.020 35 Y CB 2.438 40.929 38.460 0.053 0.000 1.282 35 Y HN 0.604 nan 8.280 nan 0.000 0.454 36 T N 3.533 117.722 114.554 -0.608 0.000 2.739 36 T HA 0.458 4.808 4.350 0.001 0.000 0.303 36 T C -1.947 172.388 174.700 -0.608 0.000 1.389 36 T CA -0.679 61.140 62.100 -0.468 0.000 1.001 36 T CB 1.536 70.316 68.868 -0.148 0.000 1.436 36 T HN 0.729 nan 8.240 nan 0.000 0.500 37 E N 1.180 121.204 120.200 -0.293 0.000 2.238 37 E HA 0.687 5.037 4.350 0.001 0.000 0.267 37 E C -0.602 175.943 176.600 -0.092 0.000 0.887 37 E CA -0.808 55.484 56.400 -0.180 0.000 0.769 37 E CB 2.215 31.871 29.700 -0.073 0.000 1.187 37 E HN 0.636 nan 8.360 nan 0.000 0.416 38 I N -2.173 118.356 120.570 -0.067 0.000 3.108 38 I HA 0.551 4.721 4.170 0.001 0.000 0.312 38 I C -0.756 175.341 176.117 -0.034 0.000 1.095 38 I CA -1.164 60.109 61.300 -0.044 0.000 1.000 38 I CB 1.952 39.925 38.000 -0.044 0.000 1.229 38 I HN 0.168 nan 8.210 nan 0.000 0.454 39 D N 3.381 123.763 120.400 -0.029 0.000 2.351 39 D HA 0.370 5.011 4.640 0.001 0.000 0.251 39 D C 0.060 176.327 176.300 -0.056 0.000 1.137 39 D CA 0.222 54.206 54.000 -0.028 0.000 0.879 39 D CB 1.551 42.342 40.800 -0.016 0.000 1.181 39 D HN 0.399 nan 8.370 nan 0.000 0.448 40 I N 3.026 123.557 120.570 -0.066 0.000 2.662 40 I HA -0.142 4.028 4.170 0.001 0.000 0.285 40 I C 0.617 176.676 176.117 -0.095 0.000 1.161 40 I CA 0.470 61.685 61.300 -0.141 0.000 1.415 40 I CB 0.170 38.107 38.000 -0.105 0.000 1.385 40 I HN 0.322 nan 8.210 nan 0.000 0.552 41 D N 3.555 123.894 120.400 -0.102 0.000 3.012 41 D HA -0.147 4.494 4.640 0.001 0.000 0.222 41 D C 0.579 176.885 176.300 0.009 0.000 1.167 41 D CA 1.161 55.165 54.000 0.006 0.000 0.854 41 D CB -1.262 39.536 40.800 -0.003 0.000 1.107 41 D HN 0.775 nan 8.370 nan 0.000 0.421 42 G N -0.680 108.114 108.800 -0.009 0.000 2.504 42 G HA2 0.486 4.446 3.960 0.001 0.000 0.257 42 G HA3 0.486 4.446 3.960 0.001 0.000 0.257 42 G C 0.820 175.731 174.900 0.019 0.000 1.451 42 G CA -0.308 44.792 45.100 0.000 0.000 1.059 42 G HN 0.170 nan 8.290 nan 0.000 0.550 43 L N 0.386 121.618 121.223 0.015 0.000 3.217 43 L HA 0.187 4.527 4.340 0.001 0.000 0.288 43 L C 1.226 178.106 176.870 0.017 0.000 1.202 43 L CA 0.377 55.231 54.840 0.023 0.000 1.027 43 L CB 0.413 42.485 42.059 0.022 0.000 1.427 43 L HN 0.690 nan 8.230 nan 0.000 0.600 44 D N -0.332 120.073 120.400 0.008 0.000 2.339 44 D HA 0.045 4.685 4.640 0.001 0.000 0.217 44 D C 1.625 177.926 176.300 0.003 0.000 1.050 44 D CA 0.691 54.693 54.000 0.005 0.000 0.856 44 D CB 0.425 41.225 40.800 -0.000 0.000 0.922 44 D HN 0.049 nan 8.370 nan 0.000 0.518 45 A N 0.839 123.662 122.820 0.005 0.000 1.902 45 A HA -0.169 4.152 4.320 0.001 0.000 0.217 45 A C 2.253 179.841 177.584 0.007 0.000 1.181 45 A CA 2.135 54.173 52.037 0.002 0.000 0.623 45 A CB -1.092 17.911 19.000 0.005 0.000 0.818 45 A HN 0.296 nan 8.150 nan 0.000 0.443 46 T N 0.193 114.755 114.554 0.014 0.000 2.674 46 T HA -0.134 4.216 4.350 0.001 0.000 0.265 46 T C 1.567 176.274 174.700 0.013 0.000 1.039 46 T CA 1.554 63.664 62.100 0.016 0.000 1.150 46 T CB -0.499 68.380 68.868 0.019 0.000 0.864 46 T HN 0.452 nan 8.240 nan 0.000 0.427 47 D N 0.996 121.402 120.400 0.010 0.000 2.116 47 D HA -0.078 4.562 4.640 0.001 0.000 0.193 47 D C 2.315 178.619 176.300 0.007 0.000 0.998 47 D CA 0.961 54.966 54.000 0.008 0.000 0.836 47 D CB -0.151 40.653 40.800 0.007 0.000 0.951 47 D HN 0.192 nan 8.370 nan 0.000 0.449 48 K N 0.064 120.466 120.400 0.003 0.000 2.057 48 K HA -0.112 4.208 4.320 0.001 0.000 0.207 48 K C 2.186 178.787 176.600 0.002 0.000 1.049 48 K CA 0.354 56.639 56.287 -0.003 0.000 0.931 48 K CB -0.610 31.881 32.500 -0.016 0.000 0.714 48 K HN 0.155 nan 8.250 nan 0.000 0.440 49 L N 1.208 122.435 121.223 0.006 0.000 2.027 49 L HA -0.097 4.243 4.340 0.001 0.000 0.206 49 L C 2.241 179.125 176.870 0.023 0.000 1.074 49 L CA 1.290 56.140 54.840 0.016 0.000 0.745 49 L CB -0.354 41.716 42.059 0.019 0.000 0.898 49 L HN 0.089 nan 8.230 nan 0.000 0.433 50 I N -1.827 118.755 120.570 0.020 0.000 2.226 50 I HA -0.228 3.943 4.170 0.001 0.000 0.245 50 I C 1.778 177.908 176.117 0.022 0.000 1.100 50 I CA 0.479 61.791 61.300 0.020 0.000 1.374 50 I CB -0.393 37.615 38.000 0.014 0.000 1.057 50 I HN 0.161 nan 8.210 nan 0.000 0.413 54 R N 0.987 121.512 120.500 0.042 0.000 2.293 54 R HA 0.019 4.360 4.340 0.001 0.000 0.219 54 R C 1.896 178.216 176.300 0.034 0.000 1.091 54 R CA 1.005 57.123 56.100 0.031 0.000 1.004 54 R CB -0.230 30.082 30.300 0.020 0.000 0.865 54 R HN 0.525 nan 8.270 nan 0.000 0.469 55 R N -0.282 120.246 120.500 0.048 0.000 2.254 55 R HA 0.079 4.419 4.340 0.001 0.000 0.195 55 R C 0.827 177.166 176.300 0.064 0.000 0.957 55 R CA -0.038 56.092 56.100 0.051 0.000 1.024 55 R CB 0.261 30.598 30.300 0.062 0.000 0.952 55 R HN -0.070 nan 8.270 nan 0.000 0.484 56 S N 1.863 117.619 115.700 0.093 0.000 2.549 56 S HA -0.034 4.437 4.470 0.001 0.000 0.286 56 S C 1.220 175.847 174.600 0.046 0.000 1.314 56 S CA -0.202 58.083 58.200 0.142 0.000 1.062 56 S CB 0.744 64.076 63.200 0.221 0.000 0.865 56 S HN 0.353 nan 8.310 nan 0.000 0.498 57 K N 3.501 123.853 120.400 -0.080 0.000 2.486 57 K HA 0.024 4.344 4.320 0.001 0.000 0.194 57 K C 0.389 176.771 176.600 -0.363 0.000 1.033 57 K CA 1.025 57.148 56.287 -0.273 0.000 1.004 57 K CB -0.196 32.064 32.500 -0.400 0.000 0.798 57 K HN 0.642 nan 8.250 nan 0.000 0.495 58 F N 2.061 122.016 119.950 0.009 0.000 2.695 58 F HA 0.265 4.792 4.527 0.000 0.000 0.303 58 F C 2.042 177.840 175.800 -0.003 0.000 1.091 58 F CA -0.692 57.309 58.000 0.002 0.000 1.300 58 F CB 0.139 39.141 39.000 0.003 0.000 1.071 58 F HN -0.044 nan 8.300 nan 0.000 0.578 59 R N 1.130 121.720 120.500 0.149 0.000 2.133 59 R HA -0.217 4.123 4.340 0.001 0.000 0.247 59 R C 1.176 177.508 176.300 0.053 0.000 1.151 59 R CA 2.122 58.278 56.100 0.093 0.000 0.971 59 R CB -0.942 29.393 30.300 0.058 0.000 0.866 59 R HN 0.336 nan 8.270 nan 0.000 0.447 60 E N 0.177 120.397 120.200 0.033 0.000 2.427 60 E HA -0.097 4.254 4.350 0.001 0.000 0.196 60 E C 1.289 177.887 176.600 -0.003 0.000 1.028 60 E CA 0.635 57.037 56.400 0.003 0.000 0.864 60 E CB 0.303 29.996 29.700 -0.011 0.000 0.813 60 E HN 0.460 nan 8.360 nan 0.000 0.514 61 Q N -0.296 119.524 119.800 0.033 0.000 2.317 61 Q HA 0.200 4.540 4.340 0.001 0.000 0.220 61 Q C 0.054 176.057 176.000 0.004 0.000 0.873 61 Q CA 0.035 55.847 55.803 0.015 0.000 0.936 61 Q CB 0.763 29.540 28.738 0.065 0.000 1.105 61 Q HN 0.147 nan 8.270 nan 0.000 0.520 62 I N 1.736 122.333 120.570 0.045 0.000 2.517 62 I HA -0.033 4.137 4.170 0.001 0.000 0.285 62 I C 0.996 177.128 176.117 0.024 0.000 1.106 62 I CA 0.030 61.358 61.300 0.047 0.000 1.402 62 I CB 0.767 38.815 38.000 0.080 0.000 1.399 62 I HN -0.054 nan 8.210 nan 0.000 0.535 63 K N 4.062 124.493 120.400 0.052 0.000 2.356 63 K HA 0.208 4.528 4.320 0.001 0.000 0.195 63 K C -0.135 176.561 176.600 0.161 0.000 1.037 63 K CA 0.423 56.737 56.287 0.046 0.000 1.014 63 K CB 0.206 32.714 32.500 0.013 0.000 0.815 63 K HN 0.634 nan 8.250 nan 0.000 0.507 64 C N 0.470 119.894 119.300 0.207 0.000 3.181 64 C HA 0.516 4.976 4.460 0.001 0.000 0.362 64 C C -1.392 173.492 174.990 -0.176 0.000 1.125 64 C CA -1.047 57.930 59.018 -0.068 0.000 1.265 64 C CB 0.659 28.222 27.740 -0.295 0.000 1.632 64 C HN 0.237 nan 8.230 nan 0.000 0.525 65 I N 4.534 124.929 120.570 -0.292 0.000 2.336 65 I HA 0.481 4.651 4.170 0.001 0.000 0.292 65 I C -0.796 175.066 176.117 -0.425 0.000 0.991 65 I CA -0.091 61.080 61.300 -0.215 0.000 1.227 65 I CB 0.978 38.937 38.000 -0.068 0.000 1.366 65 I HN 0.437 nan 8.210 nan 0.000 0.466 66 F N 6.526 126.474 119.950 -0.002 0.000 2.443 66 F HA 0.622 5.149 4.527 0.001 0.000 0.335 66 F C -0.123 175.674 175.800 -0.005 0.000 1.104 66 F CA -0.537 57.446 58.000 -0.029 0.000 1.013 66 F CB 1.288 40.250 39.000 -0.064 0.000 1.136 66 F HN 0.139 nan 8.300 nan 0.000 0.470 67 L N 4.539 125.865 121.223 0.171 0.000 2.354 67 L HA 0.487 4.828 4.340 0.001 0.000 0.264 67 L C -1.804 175.116 176.870 0.082 0.000 1.008 67 L CA -1.712 53.188 54.840 0.100 0.000 0.819 67 L CB 3.086 45.176 42.059 0.051 0.000 1.339 67 L HN 0.334 nan 8.230 nan 0.000 0.420 68 P HA 0.174 nan 4.420 nan 0.000 0.255 68 P C 0.203 177.502 177.300 -0.002 0.000 1.248 68 P CA 0.349 63.465 63.100 0.026 0.000 0.807 68 P CB 1.098 32.814 31.700 0.026 0.000 1.150 69 G N 0.798 109.590 108.800 -0.012 0.000 2.320 69 G HA2 0.260 4.221 3.960 0.001 0.000 0.296 69 G HA3 0.260 4.221 3.960 0.001 0.000 0.296 69 G C -0.365 174.495 174.900 -0.065 0.000 1.306 69 G CA -0.508 44.554 45.100 -0.062 0.000 0.836 69 G HN 0.043 nan 8.290 nan 0.000 0.517 70 I N -1.802 118.695 120.570 -0.121 0.000 3.861 70 I HA 0.476 4.647 4.170 0.001 0.000 0.329 70 I C 0.403 176.473 176.117 -0.078 0.000 1.321 70 I CA 0.117 61.362 61.300 -0.092 0.000 1.126 70 I CB 0.654 38.595 38.000 -0.099 0.000 1.018 70 I HN 0.405 nan 8.210 nan 0.000 0.407 71 T N 1.577 116.077 114.554 -0.091 0.000 2.909 71 T HA 0.707 5.057 4.350 0.001 0.000 0.299 71 T C -0.947 173.742 174.700 -0.020 0.000 1.073 71 T CA -0.460 61.620 62.100 -0.033 0.000 0.999 71 T CB 1.786 70.646 68.868 -0.013 0.000 1.098 71 T HN 0.219 nan 8.240 nan 0.000 0.477 72 L N 2.028 123.247 121.223 -0.008 0.000 2.327 72 L HA 0.700 5.040 4.340 0.001 0.000 0.258 72 L C 1.233 178.051 176.870 -0.086 0.000 1.024 72 L CA -0.971 53.865 54.840 -0.005 0.000 0.825 72 L CB 1.810 43.874 42.059 0.009 0.000 1.386 72 L HN 0.962 nan 8.230 nan 0.000 0.417 73 G N 0.511 109.221 108.800 -0.150 0.000 2.283 73 G HA2 0.009 3.969 3.960 0.001 0.000 0.280 73 G HA3 0.009 3.969 3.960 0.001 0.000 0.280 73 G C 0.851 175.237 174.900 -0.856 0.000 1.029 73 G CA 0.866 45.642 45.100 -0.540 0.000 0.840 73 G HN 1.536 nan 8.290 nan 0.000 0.505 74 G N -0.981 107.463 108.800 -0.594 0.000 4.933 74 G HA2 -0.204 3.757 3.960 0.001 0.000 0.285 74 G HA3 -0.204 3.757 3.960 0.001 0.000 0.285 74 G C 0.574 175.350 174.900 -0.207 0.000 1.596 74 G CA 0.586 45.519 45.100 -0.278 0.000 1.081 74 G HN 1.116 nan 8.290 nan 0.000 0.710 75 F N 2.387 122.294 119.950 -0.072 0.000 2.805 75 F HA 0.482 5.010 4.527 0.001 0.000 0.317 75 F C 0.664 176.479 175.800 0.025 0.000 1.146 75 F CA -0.574 57.435 58.000 0.014 0.000 1.265 75 F CB 0.838 39.749 39.000 -0.149 0.000 0.992 75 F HN 0.174 nan 8.300 nan 0.000 0.511 76 N N 2.265 121.020 118.700 0.093 0.000 2.602 76 N HA 0.213 4.953 4.740 0.001 0.000 0.238 76 N C -0.433 175.120 175.510 0.071 0.000 1.084 76 N CA 0.080 53.166 53.050 0.061 0.000 0.952 76 N CB 0.263 38.746 38.487 -0.006 0.000 1.244 76 N HN 0.245 nan 8.380 nan 0.000 0.512 77 L N 1.916 123.206 121.223 0.112 0.000 2.456 77 L HA 0.163 4.503 4.340 0.001 0.000 0.272 77 L C 0.166 177.067 176.870 0.052 0.000 1.189 77 L CA -0.285 54.614 54.840 0.098 0.000 0.846 77 L CB 0.764 42.904 42.059 0.134 0.000 1.111 77 L HN 0.070 nan 8.230 nan 0.000 0.475 78 V N 2.009 121.942 119.914 0.032 0.000 2.370 78 V HA 0.120 4.240 4.120 0.001 0.000 0.283 78 V C -0.060 176.048 176.094 0.022 0.000 1.023 78 V CA -0.620 61.694 62.300 0.023 0.000 0.857 78 V CB 1.518 33.350 31.823 0.015 0.000 0.985 78 V HN 0.621 nan 8.190 nan 0.000 0.443 79 D N 4.832 125.248 120.400 0.026 0.000 2.402 79 D HA 0.130 4.770 4.640 0.001 0.000 0.235 79 D C 1.271 177.590 176.300 0.033 0.000 1.226 79 D CA -0.248 53.769 54.000 0.028 0.000 0.918 79 D CB 0.880 41.697 40.800 0.028 0.000 1.043 79 D HN 0.622 nan 8.370 nan 0.000 0.506 80 I N 0.581 121.168 120.570 0.029 0.000 2.676 80 I HA -0.162 4.008 4.170 0.001 0.000 0.259 80 I C 1.554 177.715 176.117 0.073 0.000 1.194 80 I CA 0.394 61.715 61.300 0.036 0.000 1.473 80 I CB -0.006 38.001 38.000 0.012 0.000 1.096 80 I HN 0.162 nan 8.210 nan 0.000 0.443 81 Q N 1.520 121.365 119.800 0.075 0.000 2.079 81 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 81 Q C 2.366 178.440 176.000 0.123 0.000 0.974 81 Q CA 1.573 57.452 55.803 0.127 0.000 0.840 81 Q CB -0.349 28.444 28.738 0.093 0.000 0.898 81 Q HN 0.588 nan 8.270 nan 0.000 0.430 82 R N 0.129 120.670 120.500 0.067 0.000 2.096 82 R HA -0.097 4.243 4.340 0.001 0.000 0.235 82 R C 2.231 178.553 176.300 0.037 0.000 1.127 82 R CA 1.006 57.129 56.100 0.039 0.000 0.968 82 R CB -0.014 30.300 30.300 0.024 0.000 0.861 82 R HN 0.042 nan 8.270 nan 0.000 0.440 83 V N 0.276 120.225 119.914 0.058 0.000 2.343 83 V HA -0.272 3.849 4.120 0.001 0.000 0.247 83 V C 1.987 178.133 176.094 0.087 0.000 1.051 83 V CA 1.917 64.251 62.300 0.058 0.000 1.036 83 V CB -0.757 31.099 31.823 0.056 0.000 0.654 83 V HN 0.418 nan 8.190 nan 0.000 0.451 84 Y N 1.441 121.732 120.300 -0.014 0.000 2.145 84 Y HA -0.195 4.354 4.550 -0.000 0.000 0.286 84 Y C 2.672 178.564 175.900 -0.013 0.000 1.145 84 Y CA 1.611 59.701 58.100 -0.018 0.000 1.148 84 Y CB -0.405 38.043 38.460 -0.019 0.000 0.981 84 Y HN 0.096 nan 8.280 nan 0.000 0.507 85 R N 0.224 120.586 120.500 -0.229 0.000 2.073 85 R HA -0.152 4.189 4.340 0.001 0.000 0.234 85 R C 2.180 178.363 176.300 -0.195 0.000 1.134 85 R CA 1.936 57.849 56.100 -0.311 0.000 0.952 85 R CB -0.363 29.848 30.300 -0.149 0.000 0.850 85 R HN 0.512 nan 8.270 nan 0.000 0.433 86 E N -0.432 119.710 120.200 -0.096 0.000 2.152 86 E HA -0.102 4.249 4.350 0.001 0.000 0.192 86 E C 1.821 178.390 176.600 -0.052 0.000 0.983 86 E CA 1.584 57.948 56.400 -0.061 0.000 0.818 86 E CB 0.104 29.787 29.700 -0.028 0.000 0.758 86 E HN 0.439 nan 8.360 nan 0.000 0.467 87 T N -2.010 112.519 114.554 -0.041 0.000 3.037 87 T HA 0.074 4.425 4.350 0.001 0.000 0.251 87 T C 0.915 175.596 174.700 -0.033 0.000 1.079 87 T CA -0.149 61.941 62.100 -0.017 0.000 1.067 87 T CB 0.248 69.128 68.868 0.019 0.000 0.948 87 T HN -0.106 nan 8.240 nan 0.000 0.496 88 K N 0.496 120.840 120.400 -0.093 0.000 3.274 88 K HA -0.132 4.188 4.320 0.001 0.000 0.300 88 K C -0.370 176.250 176.600 0.034 0.000 1.230 88 K CA 0.593 56.816 56.287 -0.107 0.000 0.884 88 K CB -2.372 30.080 32.500 -0.080 0.000 1.242 88 K HN 0.575 nan 8.250 nan 0.000 0.467 89 I N 1.854 122.488 120.570 0.108 0.000 2.433 89 I HA 0.245 4.416 4.170 0.001 0.000 0.292 89 I C -2.026 174.234 176.117 0.239 0.000 1.001 89 I CA -2.436 58.946 61.300 0.136 0.000 1.119 89 I CB 1.835 39.874 38.000 0.065 0.000 1.289 89 I HN -0.210 nan 8.210 nan 0.000 0.438 90 P HA 0.128 nan 4.420 nan 0.000 0.272 90 P C -0.847 176.377 177.300 -0.127 0.000 1.230 90 P CA -0.159 62.892 63.100 -0.083 0.000 0.788 90 P CB 0.919 32.516 31.700 -0.173 0.000 0.949 91 V N 2.109 121.915 119.914 -0.179 0.000 2.531 91 V HA 0.299 4.419 4.120 0.001 0.000 0.301 91 V C -0.015 175.969 176.094 -0.184 0.000 1.034 91 V CA -0.687 61.514 62.300 -0.166 0.000 0.865 91 V CB 2.206 33.988 31.823 -0.068 0.000 0.995 91 V HN 0.218 nan 8.190 nan 0.000 0.424 92 V N 5.283 125.061 119.914 -0.226 0.000 2.409 92 V HA 0.426 4.547 4.120 0.001 0.000 0.291 92 V C -0.102 176.012 176.094 0.034 0.000 1.020 92 V CA -0.693 61.556 62.300 -0.084 0.000 0.848 92 V CB 1.868 33.674 31.823 -0.029 0.000 0.990 92 V HN 0.607 nan 8.190 nan 0.000 0.430 93 V N 6.393 126.331 119.914 0.039 0.000 2.461 93 V HA 0.474 4.594 4.120 0.001 0.000 0.275 93 V C 0.210 176.351 176.094 0.079 0.000 1.047 93 V CA -0.017 62.316 62.300 0.054 0.000 0.955 93 V CB 1.406 33.240 31.823 0.018 0.000 0.988 93 V HN 0.664 nan 8.190 nan 0.000 0.471 97 R N 2.043 122.578 120.500 0.059 0.000 2.561 97 R HA 0.338 4.679 4.340 0.001 0.000 0.297 97 R C -1.039 175.124 176.300 -0.227 0.000 0.969 97 R CA -0.876 55.205 56.100 -0.032 0.000 0.879 97 R CB 1.972 32.242 30.300 -0.050 0.000 1.178 97 R HN 0.068 nan 8.270 nan 0.000 0.445 98 K N 4.186 124.233 120.400 -0.589 0.000 2.451 98 K HA 0.120 4.441 4.320 0.001 0.000 0.280 98 K C -1.767 174.590 176.600 -0.405 0.000 1.020 98 K CA -0.908 54.833 56.287 -0.910 0.000 1.008 98 K CB 0.429 32.187 32.500 -1.236 0.000 0.917 98 K HN 0.280 nan 8.250 nan 0.000 0.478 99 P HA 0.077 nan 4.420 nan 0.000 0.275 99 P C -0.769 176.438 177.300 -0.155 0.000 1.228 99 P CA -0.307 62.668 63.100 -0.209 0.000 0.786 99 P CB 0.868 32.426 31.700 -0.236 0.000 0.927 103 E N 1.064 121.337 120.200 0.121 0.000 2.070 103 E HA -0.222 4.129 4.350 0.001 0.000 0.197 103 E C 1.752 178.473 176.600 0.201 0.000 1.004 103 E CA 1.490 57.969 56.400 0.131 0.000 0.805 103 E CB -0.099 29.675 29.700 0.123 0.000 0.744 103 E HN 0.137 nan 8.360 nan 0.000 0.451 104 F N 1.749 121.771 119.950 0.121 0.000 2.095 104 F HA -0.221 4.307 4.527 0.001 0.000 0.298 104 F C 2.006 177.958 175.800 0.255 0.000 1.104 104 F CA 2.319 60.453 58.000 0.222 0.000 1.232 104 F CB -0.384 38.682 39.000 0.110 0.000 0.987 104 F HN 0.118 nan 8.300 nan 0.000 0.475 105 D N -0.728 119.839 120.400 0.278 0.000 2.178 105 D HA -0.177 4.464 4.640 0.001 0.000 0.201 105 D C 2.318 178.619 176.300 0.001 0.000 0.980 105 D CA 1.410 55.520 54.000 0.182 0.000 0.842 105 D CB -0.174 40.759 40.800 0.221 0.000 0.948 105 D HN 0.345 nan 8.370 nan 0.000 0.472 106 S N -0.414 115.285 115.700 -0.002 0.000 2.423 106 S HA 0.040 4.510 4.470 0.001 0.000 0.231 106 S C 1.190 175.684 174.600 -0.176 0.000 1.014 106 S CA 0.413 58.568 58.200 -0.075 0.000 0.965 106 S CB -0.390 62.793 63.200 -0.028 0.000 0.785 106 S HN 0.313 nan 8.310 nan 0.000 0.495 110 N N 1.254 119.701 118.700 -0.421 0.000 2.336 110 N HA 0.275 5.016 4.740 0.001 0.000 0.189 110 N C -0.168 175.221 175.510 -0.202 0.000 1.113 110 N CA -0.044 52.846 53.050 -0.267 0.000 0.858 110 N CB 0.462 38.810 38.487 -0.232 0.000 0.970 110 N HN 0.090 nan 8.380 nan 0.000 0.471 111 L N 0.519 121.624 121.223 -0.198 0.000 2.416 111 L HA 0.256 4.597 4.340 0.001 0.000 0.262 111 L C 0.782 177.632 176.870 -0.033 0.000 1.093 111 L CA -0.865 53.903 54.840 -0.119 0.000 0.801 111 L CB 0.820 42.801 42.059 -0.130 0.000 1.191 111 L HN 0.138 nan 8.230 nan 0.000 0.459 112 E N 1.655 121.844 120.200 -0.019 0.000 2.529 112 E HA -0.165 4.185 4.350 0.001 0.000 0.259 112 E C 0.046 176.672 176.600 0.043 0.000 0.966 112 E CA 0.118 56.523 56.400 0.009 0.000 0.937 112 E CB 0.165 29.866 29.700 0.002 0.000 0.923 112 E HN 0.588 nan 8.360 nan 0.000 0.468 113 N N 3.516 122.250 118.700 0.056 0.000 2.727 113 N HA -0.273 4.467 4.740 0.001 0.000 0.251 113 N C -0.258 175.319 175.510 0.112 0.000 1.040 113 N CA 0.798 53.887 53.050 0.065 0.000 0.712 113 N CB -1.439 37.072 38.487 0.040 0.000 0.912 113 N HN 0.644 nan 8.380 nan 0.000 0.545 114 Y N 0.583 120.877 120.300 -0.009 0.000 2.256 114 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 114 Y C 1.879 177.786 175.900 0.012 0.000 1.155 114 Y CA 2.051 60.149 58.100 -0.004 0.000 1.203 114 Y CB 0.117 38.567 38.460 -0.017 0.000 0.980 114 Y HN 0.285 nan 8.280 nan 0.000 0.530 115 E N -0.016 120.127 120.200 -0.096 0.000 2.051 115 E HA -0.198 4.152 4.350 0.001 0.000 0.192 115 E C 2.253 178.776 176.600 -0.129 0.000 0.991 115 E CA 1.279 57.568 56.400 -0.186 0.000 0.799 115 E CB -0.724 28.925 29.700 -0.086 0.000 0.748 115 E HN 0.497 nan 8.360 nan 0.000 0.449 116 L N 1.390 122.584 121.223 -0.048 0.000 2.046 116 L HA -0.140 4.200 4.340 0.001 0.000 0.208 116 L C 2.235 179.100 176.870 -0.008 0.000 1.077 116 L CA 1.676 56.505 54.840 -0.019 0.000 0.747 116 L CB -0.315 41.749 42.059 0.008 0.000 0.896 116 L HN -0.049 nan 8.230 nan 0.000 0.432 117 R N -0.819 119.691 120.500 0.016 0.000 2.073 117 R HA -0.176 4.164 4.340 0.001 0.000 0.234 117 R C 2.441 178.768 176.300 0.046 0.000 1.134 117 R CA 1.634 57.782 56.100 0.080 0.000 0.952 117 R CB -0.441 29.965 30.300 0.177 0.000 0.850 117 R HN 0.316 nan 8.270 nan 0.000 0.433 118 R N 1.390 121.832 120.500 -0.097 0.000 2.096 118 R HA -0.199 4.141 4.340 0.001 0.000 0.240 118 R C 2.243 178.507 176.300 -0.059 0.000 1.139 118 R CA 1.968 57.986 56.100 -0.137 0.000 0.952 118 R CB -0.112 29.948 30.300 -0.399 0.000 0.854 118 R HN 0.054 nan 8.270 nan 0.000 0.436 119 K N 0.306 120.667 120.400 -0.065 0.000 2.057 119 K HA -0.143 4.178 4.320 0.001 0.000 0.207 119 K C 2.008 178.606 176.600 -0.003 0.000 1.049 119 K CA 1.764 58.032 56.287 -0.032 0.000 0.931 119 K CB -0.115 32.366 32.500 -0.032 0.000 0.714 119 K HN 0.243 nan 8.250 nan 0.000 0.440 120 I N 0.774 121.352 120.570 0.013 0.000 2.226 120 I HA -0.260 3.911 4.170 0.001 0.000 0.245 120 I C 2.195 178.330 176.117 0.030 0.000 1.100 120 I CA 0.887 62.204 61.300 0.028 0.000 1.374 120 I CB -0.158 37.869 38.000 0.045 0.000 1.057 120 I HN 0.004 nan 8.210 nan 0.000 0.413 121 V N 0.805 120.746 119.914 0.046 0.000 2.407 121 V HA -0.250 3.870 4.120 0.001 0.000 0.248 121 V C 2.301 178.403 176.094 0.014 0.000 1.055 121 V CA 1.823 64.146 62.300 0.039 0.000 1.049 121 V CB -0.636 31.241 31.823 0.090 0.000 0.662 121 V HN 0.448 nan 8.190 nan 0.000 0.455 122 E N 0.388 120.594 120.200 0.011 0.000 2.072 122 E HA -0.165 4.186 4.350 0.001 0.000 0.191 122 E C 2.206 178.808 176.600 0.002 0.000 0.985 122 E CA 1.612 58.013 56.400 0.002 0.000 0.801 122 E CB -0.282 29.415 29.700 -0.004 0.000 0.750 122 E HN 0.636 nan 8.360 nan 0.000 0.452 123 V N -0.904 119.014 119.914 0.007 0.000 2.913 123 V HA -0.033 4.087 4.120 0.001 0.000 0.260 123 V C 2.183 178.285 176.094 0.012 0.000 1.098 123 V CA 1.388 63.696 62.300 0.012 0.000 1.121 123 V CB -0.668 31.166 31.823 0.019 0.000 0.714 123 V HN 0.186 nan 8.190 nan 0.000 0.487 124 A N 0.548 123.370 122.820 0.004 0.000 2.070 124 A HA 0.342 4.662 4.320 0.001 0.000 0.220 124 A C 1.944 179.526 177.584 -0.003 0.000 1.159 124 A CA 1.595 53.630 52.037 -0.003 0.000 0.656 124 A CB -1.274 17.714 19.000 -0.020 0.000 0.800 124 A HN 1.868 nan 8.150 nan 0.000 0.453 125 G N -0.696 108.101 108.800 -0.005 0.000 2.645 125 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 125 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 125 G C -0.111 174.762 174.900 -0.045 0.000 1.322 125 G CA 0.137 45.232 45.100 -0.008 0.000 0.898 125 G HN 1.032 nan 8.290 nan 0.000 0.573 126 E N -0.569 119.585 120.200 -0.078 0.000 2.413 126 E HA 0.336 4.686 4.350 0.001 0.000 0.263 126 E C 0.427 176.814 176.600 -0.356 0.000 1.015 126 E CA -0.343 55.915 56.400 -0.236 0.000 0.916 126 E CB 0.188 29.689 29.700 -0.333 0.000 0.947 126 E HN 0.453 nan 8.360 nan 0.000 0.440 127 I N 5.450 125.843 120.570 -0.295 0.000 2.312 127 I HA 0.123 4.294 4.170 0.001 0.000 0.291 127 I C -0.073 175.903 176.117 -0.236 0.000 1.031 127 I CA -0.489 60.708 61.300 -0.172 0.000 1.293 127 I CB 0.461 38.431 38.000 -0.049 0.000 1.403 127 I HN 0.456 nan 8.210 nan 0.000 0.484 128 H N 6.699 125.807 119.070 0.064 0.000 2.517 128 H HA 0.342 4.898 4.556 0.001 0.000 0.317 128 H C -0.325 174.997 175.328 -0.010 0.000 1.080 128 H CA -0.618 55.446 56.048 0.027 0.000 1.301 128 H CB 1.482 31.241 29.762 -0.006 0.000 1.425 128 H HN 0.472 nan 8.280 nan 0.000 0.471 129 R N 3.756 124.275 120.500 0.032 0.000 2.207 129 R HA 0.366 4.706 4.340 0.001 0.000 0.334 129 R C -1.049 175.164 176.300 -0.145 0.000 1.013 129 R CA -0.695 55.273 56.100 -0.219 0.000 0.858 129 R CB -0.063 30.101 30.300 -0.226 0.000 1.094 129 R HN 0.563 nan 8.270 nan 0.000 0.457 130 I N 2.169 122.625 120.570 -0.191 0.000 2.571 130 I HA 0.614 4.784 4.170 0.001 0.000 0.289 130 I C 0.400 176.426 176.117 -0.152 0.000 1.115 130 I CA -0.411 60.812 61.300 -0.128 0.000 1.045 130 I CB 1.819 39.773 38.000 -0.078 0.000 1.238 130 I HN 0.817 nan 8.210 nan 0.000 0.424 131 G N 4.182 112.907 108.800 -0.124 0.000 2.547 131 G HA2 -0.254 3.706 3.960 0.001 0.000 0.271 131 G HA3 -0.254 3.706 3.960 0.001 0.000 0.271 131 G C 0.115 174.921 174.900 -0.156 0.000 1.209 131 G CA 0.690 45.721 45.100 -0.115 0.000 0.959 131 G HN 0.739 nan 8.290 nan 0.000 0.563 132 D N 0.707 121.027 120.400 -0.133 0.000 2.368 132 D HA 0.359 4.999 4.640 0.001 0.000 0.218 132 D C 0.928 177.140 176.300 -0.146 0.000 1.112 132 D CA 0.749 54.673 54.000 -0.125 0.000 0.834 132 D CB -0.044 40.722 40.800 -0.056 0.000 0.953 132 D HN 0.640 nan 8.370 nan 0.000 0.505 133 I N -3.151 117.285 120.570 -0.223 0.000 3.170 133 I HA 0.505 4.676 4.170 0.001 0.000 0.312 133 I C -0.921 174.964 176.117 -0.386 0.000 1.085 133 I CA -1.313 59.895 61.300 -0.153 0.000 0.999 133 I CB 1.115 39.082 38.000 -0.054 0.000 1.233 133 I HN -0.312 nan 8.210 nan 0.000 0.467 134 Y N 2.339 122.633 120.300 -0.012 0.000 2.409 134 Y HA 0.784 5.335 4.550 0.001 0.000 0.343 134 Y C -0.210 175.694 175.900 0.007 0.000 0.973 134 Y CA -0.844 57.255 58.100 -0.003 0.000 1.064 134 Y CB 2.008 40.455 38.460 -0.022 0.000 1.207 134 Y HN 0.624 nan 8.280 nan 0.000 0.452 135 I N -0.459 120.205 120.570 0.157 0.000 2.730 135 I HA 0.731 4.902 4.170 0.001 0.000 0.298 135 I C -1.379 174.826 176.117 0.147 0.000 1.089 135 I CA -0.976 60.399 61.300 0.125 0.000 1.041 135 I CB 2.482 40.536 38.000 0.090 0.000 1.235 135 I HN 0.542 nan 8.210 nan 0.000 0.423 136 Q N 2.313 122.172 119.800 0.098 0.000 2.433 136 Q HA 0.746 5.087 4.340 0.001 0.000 0.279 136 Q C -1.078 174.954 176.000 0.053 0.000 1.105 136 Q CA -0.958 54.898 55.803 0.088 0.000 0.815 136 Q CB 2.820 31.573 28.738 0.025 0.000 1.403 136 Q HN 0.879 nan 8.270 nan 0.000 0.435 137 T N -2.524 112.051 114.554 0.037 0.000 2.894 137 T HA 0.852 5.202 4.350 0.001 0.000 0.309 137 T C -1.550 173.109 174.700 -0.068 0.000 1.208 137 T CA -0.857 61.224 62.100 -0.033 0.000 1.016 137 T CB 1.804 70.639 68.868 -0.055 0.000 1.192 137 T HN 0.650 nan 8.240 nan 0.000 0.491 138 A N 0.267 122.997 122.820 -0.151 0.000 2.375 138 A HA 0.849 5.169 4.320 0.001 0.000 0.295 138 A C 0.882 178.116 177.584 -0.582 0.000 1.066 138 A CA -0.105 51.796 52.037 -0.227 0.000 0.722 138 A CB 0.506 19.452 19.000 -0.091 0.000 1.206 138 A HN 2.524 nan 8.150 nan 0.000 0.435 139 G N 0.635 108.995 108.800 -0.734 0.000 2.157 139 G HA2 -0.120 3.841 3.960 0.001 0.000 0.239 139 G HA3 -0.120 3.841 3.960 0.001 0.000 0.239 139 G C -0.231 174.392 174.900 -0.460 0.000 0.982 139 G CA 0.416 44.830 45.100 -1.143 0.000 0.650 139 G HN 1.149 nan 8.290 nan 0.000 0.527 140 L N 0.575 121.628 121.223 -0.284 0.000 2.424 140 L HA 0.661 5.002 4.340 0.001 0.000 0.258 140 L C 0.808 177.606 176.870 -0.119 0.000 0.995 140 L CA -0.668 54.078 54.840 -0.157 0.000 0.821 140 L CB 2.175 44.150 42.059 -0.141 0.000 1.383 140 L HN 0.297 nan 8.230 nan 0.000 0.410 141 T N -2.501 111.998 114.554 -0.092 0.000 2.828 141 T HA 0.262 4.612 4.350 0.001 0.000 0.290 141 T C -2.039 172.568 174.700 -0.155 0.000 1.019 141 T CA -1.439 60.597 62.100 -0.108 0.000 1.031 141 T CB 1.117 69.937 68.868 -0.081 0.000 1.001 141 T HN 0.344 nan 8.240 nan 0.000 0.531 142 P HA -0.102 nan 4.420 nan 0.000 0.216 142 P C 1.925 179.114 177.300 -0.184 0.000 1.150 142 P CA 1.039 63.933 63.100 -0.344 0.000 0.837 142 P CB -0.090 31.215 31.700 -0.658 0.000 0.786 143 S N -0.651 114.967 115.700 -0.136 0.000 2.356 143 S HA -0.197 4.273 4.470 0.001 0.000 0.223 143 S C 1.838 176.402 174.600 -0.060 0.000 1.032 143 S CA 1.394 59.543 58.200 -0.084 0.000 1.005 143 S CB -0.748 62.414 63.200 -0.063 0.000 0.867 143 S HN 0.164 nan 8.310 nan 0.000 0.449 144 E N 0.813 120.981 120.200 -0.053 0.000 2.077 144 E HA -0.090 4.261 4.350 0.001 0.000 0.193 144 E C 2.385 178.973 176.600 -0.021 0.000 0.989 144 E CA 1.043 57.429 56.400 -0.022 0.000 0.800 144 E CB -0.324 29.369 29.700 -0.012 0.000 0.746 144 E HN 0.616 nan 8.360 nan 0.000 0.452 145 A N 1.472 124.263 122.820 -0.049 0.000 1.902 145 A HA -0.286 4.034 4.320 0.001 0.000 0.217 145 A C 2.100 179.679 177.584 -0.008 0.000 1.181 145 A CA 1.765 53.782 52.037 -0.033 0.000 0.623 145 A CB -0.507 18.460 19.000 -0.054 0.000 0.818 145 A HN 0.299 nan 8.150 nan 0.000 0.443 146 E N 0.039 120.218 120.200 -0.036 0.000 2.051 146 E HA -0.239 4.111 4.350 0.001 0.000 0.192 146 E C 1.954 178.533 176.600 -0.034 0.000 0.991 146 E CA 1.543 57.920 56.400 -0.038 0.000 0.799 146 E CB -0.141 29.526 29.700 -0.055 0.000 0.748 146 E HN 0.629 nan 8.360 nan 0.000 0.449 147 K N 0.175 120.556 120.400 -0.032 0.000 2.063 147 K HA -0.153 4.167 4.320 0.001 0.000 0.208 147 K C 2.323 178.906 176.600 -0.029 0.000 1.048 147 K CA 1.317 57.581 56.287 -0.038 0.000 0.928 147 K CB -0.156 32.321 32.500 -0.038 0.000 0.713 147 K HN 0.210 nan 8.250 nan 0.000 0.442 148 L N 0.502 121.732 121.223 0.011 0.000 2.056 148 L HA -0.185 4.156 4.340 0.001 0.000 0.207 148 L C 2.342 179.216 176.870 0.007 0.000 1.078 148 L CA 0.814 55.683 54.840 0.049 0.000 0.749 148 L CB -0.371 41.743 42.059 0.091 0.000 0.901 148 L HN -0.013 nan 8.230 nan 0.000 0.433 149 V N -0.025 119.903 119.914 0.023 0.000 2.255 149 V HA -0.340 3.780 4.120 0.001 0.000 0.247 149 V C 2.482 178.463 176.094 -0.189 0.000 1.051 149 V CA 1.879 64.099 62.300 -0.135 0.000 1.018 149 V CB -0.584 31.199 31.823 -0.067 0.000 0.641 149 V HN 0.428 nan 8.190 nan 0.000 0.445 150 K N 0.266 120.602 120.400 -0.107 0.000 2.063 150 K HA -0.153 4.167 4.320 0.001 0.000 0.208 150 K C 2.220 178.771 176.600 -0.082 0.000 1.048 150 K CA 1.564 57.796 56.287 -0.093 0.000 0.928 150 K CB -0.439 32.019 32.500 -0.069 0.000 0.713 150 K HN 0.489 nan 8.250 nan 0.000 0.442 151 A N 1.327 124.111 122.820 -0.060 0.000 2.067 151 A HA -0.110 4.211 4.320 0.001 0.000 0.219 151 A C 2.052 179.694 177.584 0.096 0.000 1.158 151 A CA 1.741 53.787 52.037 0.015 0.000 0.661 151 A CB -0.352 18.681 19.000 0.055 0.000 0.801 151 A HN 0.378 nan 8.150 nan 0.000 0.452 152 S N -0.854 114.791 115.700 -0.092 0.000 2.548 152 S HA 0.306 4.777 4.470 0.001 0.000 0.215 152 S C 0.471 174.991 174.600 -0.135 0.000 0.976 152 S CA -0.407 57.705 58.200 -0.147 0.000 0.908 152 S CB -0.500 62.218 63.200 -0.803 0.000 0.781 152 S HN 0.350 nan 8.310 nan 0.000 0.519 153 L N 1.691 122.840 121.223 -0.124 0.000 2.371 153 L HA 0.332 4.673 4.340 0.001 0.000 0.272 153 L C 0.950 177.794 176.870 -0.042 0.000 1.124 153 L CA -0.700 54.081 54.840 -0.099 0.000 0.816 153 L CB 0.547 42.547 42.059 -0.099 0.000 1.129 153 L HN 0.128 nan 8.230 nan 0.000 0.448 154 I N 0.875 121.425 120.570 -0.033 0.000 4.300 154 I HA 0.197 4.368 4.170 0.001 0.000 0.234 154 I C 0.533 176.639 176.117 -0.017 0.000 1.037 154 I CA 0.517 61.809 61.300 -0.012 0.000 1.620 154 I CB -0.167 37.835 38.000 0.003 0.000 1.514 154 I HN 0.536 nan 8.210 nan 0.000 0.462 155 K N 0.646 121.036 120.400 -0.017 0.000 2.259 155 K HA 0.540 4.861 4.320 0.001 0.000 0.252 155 K C -0.080 176.505 176.600 -0.025 0.000 0.936 155 K CA -0.055 56.221 56.287 -0.017 0.000 0.810 155 K CB 2.138 34.634 32.500 -0.007 0.000 1.143 155 K HN 0.512 nan 8.250 nan 0.000 0.427 156 G N 1.959 110.742 108.800 -0.028 0.000 2.741 156 G HA2 -0.256 3.704 3.960 0.001 0.000 0.222 156 G HA3 -0.256 3.704 3.960 0.001 0.000 0.222 156 G C -0.788 174.081 174.900 -0.052 0.000 1.364 156 G CA -0.419 44.660 45.100 -0.035 0.000 0.866 156 G HN 0.811 nan 8.290 nan 0.000 0.555 160 E N 2.870 122.972 120.200 -0.164 0.000 2.058 160 E HA -0.122 4.228 4.350 0.001 0.000 0.194 160 E C -0.817 175.771 176.600 -0.021 0.000 0.997 160 E CA 2.160 58.526 56.400 -0.056 0.000 0.801 160 E CB -0.670 29.023 29.700 -0.013 0.000 0.746 160 E HN 0.367 nan 8.360 nan 0.000 0.450 161 P HA -0.071 nan 4.420 nan 0.000 0.222 161 P C 1.400 178.736 177.300 0.060 0.000 1.153 161 P CA 0.844 63.960 63.100 0.027 0.000 0.798 161 P CB 0.102 31.840 31.700 0.063 0.000 0.796 162 V N 1.452 121.390 119.914 0.039 0.000 2.287 162 V HA -0.234 3.887 4.120 0.001 0.000 0.248 162 V C 3.013 179.160 176.094 0.090 0.000 1.053 162 V CA 2.095 64.435 62.300 0.067 0.000 1.027 162 V CB -1.301 30.541 31.823 0.032 0.000 0.646 162 V HN 0.098 nan 8.190 nan 0.000 0.447 163 R N 0.028 120.557 120.500 0.048 0.000 2.096 163 R HA -0.191 4.150 4.340 0.001 0.000 0.240 163 R C 2.261 178.642 176.300 0.135 0.000 1.139 163 R CA 2.223 58.368 56.100 0.076 0.000 0.952 163 R CB -0.363 29.954 30.300 0.029 0.000 0.854 163 R HN 0.498 nan 8.270 nan 0.000 0.436 164 I N 0.228 120.868 120.570 0.118 0.000 2.252 164 I HA -0.205 3.966 4.170 0.001 0.000 0.245 164 I C 2.308 178.553 176.117 0.214 0.000 1.102 164 I CA 1.112 62.508 61.300 0.158 0.000 1.385 164 I CB -0.154 37.936 38.000 0.151 0.000 1.064 164 I HN 0.159 nan 8.210 nan 0.000 0.414 165 S N -0.479 115.354 115.700 0.221 0.000 2.402 165 S HA -0.252 4.219 4.470 0.001 0.000 0.229 165 S C 1.965 176.673 174.600 0.181 0.000 1.021 165 S CA 1.355 59.697 58.200 0.235 0.000 0.974 165 S CB -0.440 62.887 63.200 0.211 0.000 0.800 165 S HN 0.522 nan 8.310 nan 0.000 0.484 166 H N 1.628 120.758 119.070 0.099 0.000 2.353 166 H HA 0.052 4.609 4.556 0.001 0.000 0.300 166 H C 1.800 177.172 175.328 0.073 0.000 1.090 166 H CA 1.527 57.623 56.048 0.080 0.000 1.327 166 H CB -0.384 29.415 29.762 0.061 0.000 1.383 166 H HN 0.275 nan 8.280 nan 0.000 0.508 167 L N -0.678 120.542 121.223 -0.005 0.000 2.017 167 L HA -0.155 4.186 4.340 0.001 0.000 0.208 167 L C 2.560 179.385 176.870 -0.076 0.000 1.073 167 L CA 1.083 55.887 54.840 -0.060 0.000 0.745 167 L CB -0.482 41.600 42.059 0.038 0.000 0.894 167 L HN 0.202 nan 8.230 nan 0.000 0.432 168 V N 0.282 120.179 119.914 -0.027 0.000 2.255 168 V HA -0.323 3.798 4.120 0.001 0.000 0.247 168 V C 2.798 178.863 176.094 -0.048 0.000 1.051 168 V CA 1.994 64.257 62.300 -0.062 0.000 1.018 168 V CB -1.056 30.714 31.823 -0.088 0.000 0.641 168 V HN 0.491 nan 8.190 nan 0.000 0.445 169 A N -0.381 122.428 122.820 -0.018 0.000 1.908 169 A HA -0.217 4.103 4.320 0.001 0.000 0.218 169 A C 2.471 180.019 177.584 -0.060 0.000 1.181 169 A CA 2.322 54.360 52.037 0.003 0.000 0.627 169 A CB -0.730 18.296 19.000 0.043 0.000 0.818 169 A HN 0.518 nan 8.150 nan 0.000 0.445 170 S N -0.201 115.415 115.700 -0.140 0.000 2.382 170 S HA -0.015 4.455 4.470 0.001 0.000 0.228 170 S C 2.287 176.862 174.600 -0.042 0.000 1.027 170 S CA 1.119 59.260 58.200 -0.097 0.000 0.991 170 S CB -0.428 62.630 63.200 -0.237 0.000 0.823 170 S HN 0.799 nan 8.310 nan 0.000 0.469 171 A N 1.448 124.231 122.820 -0.062 0.000 1.898 171 A HA -0.010 4.310 4.320 0.001 0.000 0.216 171 A C 2.050 179.606 177.584 -0.046 0.000 1.181 171 A CA 1.067 53.078 52.037 -0.043 0.000 0.620 171 A CB -0.661 18.305 19.000 -0.056 0.000 0.819 171 A HN 0.482 nan 8.150 nan 0.000 0.442 172 I N -0.266 120.273 120.570 -0.051 0.000 2.179 172 I HA -0.221 3.950 4.170 0.001 0.000 0.242 172 I C 2.203 178.285 176.117 -0.057 0.000 1.088 172 I CA 0.978 62.254 61.300 -0.041 0.000 1.357 172 I CB -0.245 37.761 38.000 0.010 0.000 1.051 172 I HN 0.255 nan 8.210 nan 0.000 0.409 173 I N -0.007 120.492 120.570 -0.117 0.000 2.270 173 I HA -0.175 3.995 4.170 0.001 0.000 0.239 173 I C 2.012 177.994 176.117 -0.225 0.000 1.080 173 I CA 1.672 62.830 61.300 -0.236 0.000 1.383 173 I CB -1.353 36.357 38.000 -0.484 0.000 1.097 173 I HN 0.291 nan 8.210 nan 0.000 0.420 174 H N 0.595 119.647 119.070 -0.030 0.000 2.538 174 H HA 0.483 5.040 4.556 0.001 0.000 0.286 174 H C 0.738 176.047 175.328 -0.031 0.000 1.035 174 H CA 0.341 56.367 56.048 -0.036 0.000 1.169 174 H CB 0.254 29.985 29.762 -0.052 0.000 1.417 174 H HN 0.309 nan 8.280 nan 0.000 0.567 175 G N 0.000 108.825 108.800 0.041 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 175 G CA 0.000 45.110 45.100 0.017 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925