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 2fol_1_A DATA FIRST_RESID 5 DATA SEQUENCE YDYLFKLLLI GDSGVGKSCL LLRFADDTYT ESYISTIGVD FKIRTIELDG DATA SEQUENCE KTIKLQIWDX XXXXXXXXXX XXXYRGAHGI IVVYDVTDQE SFNNVKQWLQ DATA SEQUENCE EIDRYASENV NKLLVGNKCD LTTKKVVDYT TAKEFADSLG IPFLETSAKN DATA SEQUENCE ATNVEQSFMT MAAEIKKRM 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.798 175.900 -0.169 0.000 1.272 5 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 5 Y CB 0.000 38.404 38.460 -0.094 0.000 1.050 6 D N 0.537 120.900 120.400 -0.062 0.000 2.262 6 D HA 0.072 4.711 4.640 -0.001 0.000 0.212 6 D C -0.644 175.238 176.300 -0.696 0.000 0.964 6 D CA 1.415 55.191 54.000 -0.374 0.000 0.875 6 D CB 0.744 41.322 40.800 -0.369 0.000 0.996 6 D HN 0.387 nan 8.370 nan 0.000 0.497 7 Y N -0.606 119.592 120.300 -0.170 0.000 2.638 7 Y HA 0.396 4.945 4.550 -0.001 0.000 0.335 7 Y C -1.037 174.610 175.900 -0.422 0.000 1.155 7 Y CA -1.247 56.642 58.100 -0.351 0.000 1.046 7 Y CB 1.679 39.625 38.460 -0.856 0.000 1.303 7 Y HN -0.294 nan 8.280 nan 0.000 0.460 8 L N 2.728 123.855 121.223 -0.160 0.000 2.342 8 L HA 0.601 4.940 4.340 -0.001 0.000 0.276 8 L C -2.005 174.813 176.870 -0.085 0.000 0.997 8 L CA -0.552 54.182 54.840 -0.177 0.000 0.838 8 L CB 0.222 42.225 42.059 -0.094 0.000 1.224 8 L HN 0.542 nan 8.230 nan 0.000 0.416 9 F N 4.148 123.976 119.950 -0.204 0.000 2.411 9 F HA 0.436 4.962 4.527 -0.001 0.000 0.352 9 F C 0.425 176.155 175.800 -0.116 0.000 1.123 9 F CA -1.044 56.728 58.000 -0.379 0.000 1.044 9 F CB 1.717 40.571 39.000 -0.244 0.000 1.135 9 F HN 0.363 nan 8.300 nan 0.000 0.461 10 K N 4.602 125.117 120.400 0.192 0.000 2.292 10 K HA 0.440 4.759 4.320 -0.001 0.000 0.270 10 K C -1.187 175.619 176.600 0.344 0.000 1.062 10 K CA -0.616 55.891 56.287 0.367 0.000 0.916 10 K CB 0.656 33.416 32.500 0.433 0.000 1.166 10 K HN 0.426 nan 8.250 nan 0.000 0.458 11 L N 3.603 125.032 121.223 0.343 0.000 2.332 11 L HA 0.612 4.952 4.340 -0.001 0.000 0.269 11 L C -0.993 176.072 176.870 0.324 0.000 1.016 11 L CA -0.912 54.099 54.840 0.285 0.000 0.809 11 L CB 1.371 43.606 42.059 0.292 0.000 1.280 11 L HN 0.461 nan 8.230 nan 0.000 0.447 12 L N 1.656 123.005 121.223 0.209 0.000 2.543 12 L HA 0.504 4.843 4.340 -0.001 0.000 0.265 12 L C -1.605 175.308 176.870 0.071 0.000 0.945 12 L CA -0.151 54.778 54.840 0.147 0.000 0.869 12 L CB 1.629 43.689 42.059 0.001 0.000 1.294 12 L HN 0.337 nan 8.230 nan 0.000 0.405 13 L N 6.301 127.565 121.223 0.068 0.000 2.257 13 L HA 0.538 4.878 4.340 -0.001 0.000 0.290 13 L C -0.279 176.520 176.870 -0.120 0.000 1.044 13 L CA -0.352 54.484 54.840 -0.007 0.000 0.810 13 L CB 0.909 42.991 42.059 0.037 0.000 1.193 13 L HN 0.566 nan 8.230 nan 0.000 0.425 14 I N 1.521 121.969 120.570 -0.203 0.000 2.947 14 I HA 0.946 5.115 4.170 -0.001 0.000 0.314 14 I C 0.568 176.285 176.117 -0.667 0.000 1.028 14 I CA -0.795 60.233 61.300 -0.453 0.000 1.077 14 I CB 1.925 39.697 38.000 -0.379 0.000 1.274 14 I HN 0.652 nan 8.210 nan 0.000 0.485 15 G N 1.374 109.374 108.800 -1.334 0.000 2.347 15 G HA2 0.071 4.030 3.960 -0.001 0.000 0.321 15 G HA3 0.071 4.030 3.960 -0.001 0.000 0.321 15 G C -1.869 172.725 174.900 -0.510 0.000 1.412 15 G CA -0.967 43.490 45.100 -1.072 0.000 0.990 15 G HN 0.508 nan 8.290 nan 0.000 0.637 16 D N 0.286 120.761 120.400 0.124 0.000 2.378 16 D HA 0.456 5.095 4.640 -0.001 0.000 0.238 16 D C 1.096 177.495 176.300 0.164 0.000 1.180 16 D CA 0.435 54.641 54.000 0.343 0.000 0.895 16 D CB 0.781 41.797 40.800 0.360 0.000 1.192 16 D HN 0.415 nan 8.370 nan 0.000 0.438 17 S N -0.193 115.616 115.700 0.181 0.000 2.562 17 S HA 0.419 4.889 4.470 -0.001 0.000 0.281 17 S C 1.381 176.057 174.600 0.127 0.000 1.333 17 S CA 0.179 58.459 58.200 0.134 0.000 1.052 17 S CB 0.985 64.273 63.200 0.147 0.000 0.884 17 S HN 0.714 nan 8.310 nan 0.000 0.506 18 G N 0.330 109.195 108.800 0.109 0.000 2.159 18 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.256 18 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.256 18 G C 0.669 175.626 174.900 0.094 0.000 0.977 18 G CA 0.343 45.508 45.100 0.109 0.000 0.652 18 G HN 1.282 nan 8.290 nan 0.000 0.531 19 V N -2.904 117.059 119.914 0.081 0.000 2.878 19 V HA 0.580 4.699 4.120 -0.001 0.000 0.250 19 V C 1.960 178.079 176.094 0.041 0.000 1.075 19 V CA 1.777 64.115 62.300 0.062 0.000 1.096 19 V CB 0.062 31.922 31.823 0.061 0.000 0.724 19 V HN 2.228 nan 8.190 nan 0.000 0.467 20 G N 0.302 109.131 108.800 0.049 0.000 2.145 20 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.145 20 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.145 20 G C 0.499 175.430 174.900 0.052 0.000 1.017 20 G CA 0.281 45.417 45.100 0.061 0.000 0.682 20 G HN 0.490 nan 8.290 nan 0.000 0.504 21 K N 0.620 121.038 120.400 0.029 0.000 2.026 21 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 21 K C 2.600 179.238 176.600 0.063 0.000 1.048 21 K CA 1.745 58.051 56.287 0.031 0.000 0.929 21 K CB -0.210 32.287 32.500 -0.005 0.000 0.713 21 K HN 0.298 nan 8.250 nan 0.000 0.439 22 S N 0.623 116.347 115.700 0.041 0.000 2.383 22 S HA -0.142 4.327 4.470 -0.001 0.000 0.227 22 S C 2.188 176.827 174.600 0.064 0.000 1.026 22 S CA 0.972 59.191 58.200 0.032 0.000 0.981 22 S CB -0.342 62.846 63.200 -0.019 0.000 0.818 22 S HN 0.361 nan 8.310 nan 0.000 0.472 23 C N 1.345 120.702 119.300 0.095 0.000 2.453 23 C HA 0.055 4.514 4.460 -0.001 0.000 0.277 23 C C 2.521 177.621 174.990 0.184 0.000 1.262 23 C CA 0.352 59.475 59.018 0.175 0.000 1.718 23 C CB -1.467 26.437 27.740 0.273 0.000 2.031 23 C HN 0.524 nan 8.230 nan 0.000 0.480 24 L N 0.242 121.561 121.223 0.160 0.000 1.970 24 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 24 L C 2.572 179.618 176.870 0.293 0.000 1.071 24 L CA 1.257 56.218 54.840 0.202 0.000 0.751 24 L CB -0.845 41.312 42.059 0.162 0.000 0.889 24 L HN 0.300 nan 8.230 nan 0.000 0.432 25 L N -0.189 121.193 121.223 0.264 0.000 2.043 25 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 25 L C 2.246 179.189 176.870 0.121 0.000 1.075 25 L CA 1.867 56.840 54.840 0.221 0.000 0.752 25 L CB -0.501 41.649 42.059 0.152 0.000 0.891 25 L HN 0.145 nan 8.230 nan 0.000 0.432 26 L N -1.242 120.037 121.223 0.093 0.000 2.179 26 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 26 L C 2.671 179.576 176.870 0.057 0.000 1.096 26 L CA 0.907 55.771 54.840 0.041 0.000 0.779 26 L CB -0.509 41.565 42.059 0.026 0.000 0.922 26 L HN 0.282 nan 8.230 nan 0.000 0.443 27 R N 0.832 121.408 120.500 0.127 0.000 2.080 27 R HA -0.249 4.090 4.340 -0.001 0.000 0.236 27 R C 2.225 178.596 176.300 0.118 0.000 1.137 27 R CA 1.979 58.157 56.100 0.131 0.000 0.943 27 R CB -1.088 29.305 30.300 0.155 0.000 0.846 27 R HN 0.222 nan 8.270 nan 0.000 0.431 28 F N 0.731 120.682 119.950 0.002 0.000 2.102 28 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 28 F C 1.986 177.695 175.800 -0.151 0.000 1.105 28 F CA 1.674 59.624 58.000 -0.082 0.000 1.239 28 F CB -0.898 37.957 39.000 -0.241 0.000 0.991 28 F HN 0.163 nan 8.300 nan 0.000 0.474 29 A N -0.410 122.187 122.820 -0.371 0.000 1.872 29 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 29 A C 1.701 179.113 177.584 -0.286 0.000 1.187 29 A CA 1.879 53.650 52.037 -0.443 0.000 0.614 29 A CB -0.620 18.232 19.000 -0.248 0.000 0.826 29 A HN 0.466 nan 8.150 nan 0.000 0.442 30 D N -2.329 117.975 120.400 -0.159 0.000 2.479 30 D HA 0.136 4.775 4.640 -0.001 0.000 0.221 30 D C -0.275 175.985 176.300 -0.066 0.000 1.104 30 D CA 0.696 54.633 54.000 -0.106 0.000 0.849 30 D CB 0.271 41.026 40.800 -0.076 0.000 1.072 30 D HN 0.336 nan 8.370 nan 0.000 0.502 31 D N 0.755 121.129 120.400 -0.042 0.000 2.835 31 D HA -0.136 4.503 4.640 -0.001 0.000 0.230 31 D C -0.508 175.807 176.300 0.025 0.000 1.130 31 D CA 1.172 55.170 54.000 -0.004 0.000 0.738 31 D CB -1.163 39.624 40.800 -0.022 0.000 1.090 31 D HN 0.320 nan 8.370 nan 0.000 0.433 32 T N -2.513 112.066 114.554 0.042 0.000 2.949 32 T HA 0.697 5.046 4.350 -0.001 0.000 0.287 32 T C -0.546 174.247 174.700 0.155 0.000 1.034 32 T CA -0.836 61.301 62.100 0.062 0.000 1.018 32 T CB 2.397 71.275 68.868 0.016 0.000 1.135 32 T HN 0.308 nan 8.240 nan 0.000 0.532 33 Y N -0.474 119.825 120.300 -0.002 0.000 2.457 33 Y HA 0.510 5.059 4.550 -0.002 0.000 0.322 33 Y C -1.326 174.576 175.900 0.003 0.000 1.218 33 Y CA -0.483 57.620 58.100 0.005 0.000 1.116 33 Y CB 1.702 40.170 38.460 0.013 0.000 1.335 33 Y HN 1.131 nan 8.280 nan 0.000 0.452 34 T N 4.747 118.824 114.554 -0.796 0.000 3.041 34 T HA 0.282 4.631 4.350 -0.001 0.000 0.321 34 T C 0.070 174.352 174.700 -0.696 0.000 1.184 34 T CA -0.511 61.237 62.100 -0.586 0.000 1.050 34 T CB 1.303 70.022 68.868 -0.249 0.000 1.159 34 T HN 0.752 nan 8.240 nan 0.000 0.469 35 E N 1.730 121.666 120.200 -0.439 0.000 2.265 35 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 35 E C 1.011 177.545 176.600 -0.109 0.000 0.996 35 E CA 0.399 56.672 56.400 -0.211 0.000 0.832 35 E CB -0.146 29.518 29.700 -0.058 0.000 0.756 35 E HN 0.548 nan 8.360 nan 0.000 0.491 36 S N 0.383 116.015 115.700 -0.113 0.000 2.558 36 S HA -0.108 4.361 4.470 -0.001 0.000 0.291 36 S C -0.337 174.268 174.600 0.008 0.000 1.306 36 S CA -0.317 57.864 58.200 -0.031 0.000 1.056 36 S CB 0.059 63.229 63.200 -0.049 0.000 0.836 36 S HN 0.192 nan 8.310 nan 0.000 0.504 37 Y N 6.070 126.341 120.300 -0.048 0.000 2.496 37 Y HA 0.341 4.890 4.550 -0.002 0.000 0.334 37 Y C -0.344 175.539 175.900 -0.027 0.000 1.080 37 Y CA -0.599 57.483 58.100 -0.029 0.000 1.355 37 Y CB 0.136 38.588 38.460 -0.013 0.000 1.193 37 Y HN 0.406 nan 8.280 nan 0.000 0.523 38 I N 6.841 127.079 120.570 -0.553 0.000 2.291 38 I HA 0.057 4.227 4.170 -0.001 0.000 0.290 38 I C 1.241 176.860 176.117 -0.830 0.000 1.050 38 I CA -0.015 60.969 61.300 -0.528 0.000 1.245 38 I CB 0.345 38.188 38.000 -0.260 0.000 1.405 38 I HN 0.849 nan 8.210 nan 0.000 0.478 39 S N 4.217 119.484 115.700 -0.722 0.000 2.368 39 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 39 S C 0.947 175.432 174.600 -0.193 0.000 1.029 39 S CA 1.465 59.429 58.200 -0.393 0.000 0.988 39 S CB 0.240 63.382 63.200 -0.097 0.000 0.838 39 S HN 0.786 nan 8.310 nan 0.000 0.462 40 T N -0.612 113.847 114.554 -0.159 0.000 2.886 40 T HA 0.383 4.732 4.350 -0.001 0.000 0.330 40 T C 0.277 174.922 174.700 -0.092 0.000 1.488 40 T CA -0.361 61.684 62.100 -0.091 0.000 1.054 40 T CB 0.945 69.783 68.868 -0.050 0.000 1.348 40 T HN 0.277 nan 8.240 nan 0.000 0.489 41 I N 1.238 121.763 120.570 -0.075 0.000 3.550 41 I HA 0.437 4.606 4.170 -0.001 0.000 0.295 41 I C 1.592 177.655 176.117 -0.090 0.000 1.291 41 I CA 0.608 61.860 61.300 -0.080 0.000 1.298 41 I CB -0.782 37.175 38.000 -0.072 0.000 1.026 41 I HN 0.954 nan 8.210 nan 0.000 0.491 42 G N 1.749 110.501 108.800 -0.080 0.000 2.220 42 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.269 42 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.269 42 G C 0.288 175.123 174.900 -0.108 0.000 0.977 42 G CA 0.452 45.502 45.100 -0.082 0.000 0.634 42 G HN 0.895 nan 8.290 nan 0.000 0.539 43 V N -3.792 116.037 119.914 -0.142 0.000 2.971 43 V HA 0.700 4.819 4.120 -0.001 0.000 0.309 43 V C 0.732 176.678 176.094 -0.247 0.000 1.130 43 V CA -0.246 61.918 62.300 -0.227 0.000 0.964 43 V CB 1.718 33.364 31.823 -0.295 0.000 1.029 43 V HN -0.090 nan 8.190 nan 0.000 0.427 44 D N 1.788 122.001 120.400 -0.312 0.000 2.182 44 D HA 0.050 4.689 4.640 -0.001 0.000 0.201 44 D C 0.232 176.409 176.300 -0.205 0.000 0.986 44 D CA 2.741 56.659 54.000 -0.138 0.000 0.847 44 D CB -0.101 40.717 40.800 0.031 0.000 0.942 44 D HN 0.727 nan 8.370 nan 0.000 0.467 45 F N -2.759 116.955 119.950 -0.393 0.000 2.858 45 F HA 0.532 5.058 4.527 -0.002 0.000 0.319 45 F C -1.219 174.337 175.800 -0.406 0.000 1.166 45 F CA -1.471 56.144 58.000 -0.642 0.000 0.899 45 F CB 0.958 39.180 39.000 -1.297 0.000 1.332 45 F HN -0.556 nan 8.300 nan 0.000 0.461 46 K N 1.535 121.872 120.400 -0.105 0.000 2.259 46 K HA 0.675 4.994 4.320 -0.001 0.000 0.249 46 K C -1.276 175.316 176.600 -0.013 0.000 0.942 46 K CA -0.514 55.718 56.287 -0.093 0.000 0.816 46 K CB 2.665 35.095 32.500 -0.116 0.000 1.155 46 K HN 0.756 nan 8.250 nan 0.000 0.428 47 I N 1.771 122.321 120.570 -0.034 0.000 2.433 47 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 47 I C -0.117 175.931 176.117 -0.114 0.000 1.001 47 I CA -0.734 60.536 61.300 -0.049 0.000 1.119 47 I CB 1.739 39.732 38.000 -0.013 0.000 1.289 47 I HN 0.284 nan 8.210 nan 0.000 0.438 48 R N 3.591 124.020 120.500 -0.119 0.000 2.584 48 R HA 0.492 4.832 4.340 -0.001 0.000 0.276 48 R C -1.428 174.826 176.300 -0.076 0.000 1.046 48 R CA -0.454 55.544 56.100 -0.170 0.000 0.906 48 R CB 2.306 32.364 30.300 -0.403 0.000 1.215 48 R HN 0.580 nan 8.270 nan 0.000 0.449 49 T N 5.009 119.540 114.554 -0.039 0.000 2.907 49 T HA 0.571 4.920 4.350 -0.001 0.000 0.284 49 T C 0.035 174.763 174.700 0.046 0.000 1.004 49 T CA -0.523 61.614 62.100 0.062 0.000 1.063 49 T CB 0.819 69.793 68.868 0.176 0.000 0.992 49 T HN 0.545 nan 8.240 nan 0.000 0.483 50 I N -1.396 119.230 120.570 0.092 0.000 2.994 50 I HA 0.699 4.868 4.170 -0.001 0.000 0.306 50 I C -0.900 175.269 176.117 0.087 0.000 1.195 50 I CA -1.171 60.188 61.300 0.098 0.000 1.001 50 I CB 2.315 40.410 38.000 0.159 0.000 1.244 50 I HN 0.298 nan 8.210 nan 0.000 0.437 51 E N 3.079 123.322 120.200 0.072 0.000 2.202 51 E HA 0.721 5.071 4.350 -0.001 0.000 0.272 51 E C -1.490 175.154 176.600 0.074 0.000 0.951 51 E CA -0.834 55.601 56.400 0.059 0.000 0.813 51 E CB 2.972 32.693 29.700 0.035 0.000 1.151 51 E HN 0.571 nan 8.360 nan 0.000 0.398 52 L N 2.143 123.411 121.223 0.076 0.000 2.710 52 L HA 0.185 4.524 4.340 -0.001 0.000 0.262 52 L C -0.917 176.005 176.870 0.086 0.000 0.940 52 L CA -0.008 54.884 54.840 0.086 0.000 0.944 52 L CB 1.188 43.312 42.059 0.109 0.000 1.348 52 L HN 0.476 nan 8.230 nan 0.000 0.425 53 D N 4.410 124.852 120.400 0.070 0.000 2.751 53 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 53 D C 1.087 177.424 176.300 0.062 0.000 1.149 53 D CA 1.872 55.911 54.000 0.066 0.000 0.682 53 D CB -0.579 40.267 40.800 0.078 0.000 1.068 53 D HN 1.348 nan 8.370 nan 0.000 0.429 54 G N -0.864 107.964 108.800 0.048 0.000 2.176 54 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 54 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 54 G C 0.177 175.095 174.900 0.030 0.000 0.979 54 G CA 0.506 45.626 45.100 0.032 0.000 0.641 54 G HN 0.307 nan 8.290 nan 0.000 0.530 55 K N 1.451 121.886 120.400 0.057 0.000 2.206 55 K HA 0.547 4.866 4.320 -0.001 0.000 0.264 55 K C -0.140 176.493 176.600 0.055 0.000 0.967 55 K CA -0.352 55.971 56.287 0.061 0.000 0.844 55 K CB 1.586 34.178 32.500 0.154 0.000 1.099 55 K HN 0.129 nan 8.250 nan 0.000 0.441 56 T N 3.620 118.186 114.554 0.020 0.000 2.817 56 T HA 0.480 4.829 4.350 -0.001 0.000 0.293 56 T C 0.498 175.268 174.700 0.117 0.000 0.964 56 T CA -0.297 61.828 62.100 0.042 0.000 1.085 56 T CB 0.272 69.108 68.868 -0.053 0.000 0.921 56 T HN 0.349 nan 8.240 nan 0.000 0.502 57 I N 2.644 123.295 120.570 0.136 0.000 2.500 57 I HA 0.374 4.543 4.170 -0.001 0.000 0.286 57 I C -0.053 176.079 176.117 0.024 0.000 1.063 57 I CA -0.979 60.341 61.300 0.034 0.000 1.062 57 I CB 2.145 40.091 38.000 -0.089 0.000 1.223 57 I HN 0.385 nan 8.210 nan 0.000 0.435 58 K N 6.227 126.542 120.400 -0.141 0.000 2.218 58 K HA 0.655 4.975 4.320 -0.001 0.000 0.276 58 K C -1.221 175.293 176.600 -0.145 0.000 1.022 58 K CA -0.266 55.861 56.287 -0.268 0.000 0.946 58 K CB 0.968 33.017 32.500 -0.752 0.000 1.000 58 K HN 0.514 nan 8.250 nan 0.000 0.468 59 L N 3.183 124.371 121.223 -0.059 0.000 2.346 59 L HA 0.403 4.742 4.340 -0.001 0.000 0.274 59 L C -0.580 176.284 176.870 -0.010 0.000 1.007 59 L CA -0.775 54.085 54.840 0.033 0.000 0.818 59 L CB 2.002 44.142 42.059 0.136 0.000 1.284 59 L HN 0.616 nan 8.230 nan 0.000 0.424 60 Q N 3.283 123.099 119.800 0.028 0.000 2.339 60 Q HA 0.606 4.945 4.340 -0.001 0.000 0.268 60 Q C -1.546 174.459 176.000 0.008 0.000 1.027 60 Q CA -0.461 55.293 55.803 -0.081 0.000 0.759 60 Q CB 1.750 30.407 28.738 -0.135 0.000 1.244 60 Q HN 0.551 nan 8.270 nan 0.000 0.464 61 I N 2.922 123.434 120.570 -0.097 0.000 2.433 61 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 61 I C -0.446 175.651 176.117 -0.033 0.000 1.001 61 I CA -0.629 60.722 61.300 0.085 0.000 1.119 61 I CB 1.287 39.353 38.000 0.110 0.000 1.289 61 I HN 0.431 nan 8.210 nan 0.000 0.438 62 W N 3.681 125.040 121.300 0.097 0.000 2.578 62 W HA 0.457 5.116 4.660 -0.002 0.000 0.353 62 W C -0.356 176.186 176.519 0.038 0.000 1.088 62 W CA 0.050 57.440 57.345 0.075 0.000 1.235 62 W CB 2.117 31.591 29.460 0.024 0.000 1.362 62 W HN 0.443 nan 8.180 nan 0.000 0.592 79 R N 0.564 121.136 120.500 0.119 0.000 2.148 79 R HA 0.067 4.406 4.340 -0.001 0.000 0.223 79 R C 1.607 177.885 176.300 -0.036 0.000 1.088 79 R CA 1.422 57.543 56.100 0.035 0.000 0.985 79 R CB -0.311 30.002 30.300 0.023 0.000 0.880 79 R HN 0.393 nan 8.270 nan 0.000 0.451 80 G N -0.784 107.972 108.800 -0.075 0.000 3.189 80 G HA2 0.283 4.243 3.960 -0.001 0.000 0.225 80 G HA3 0.283 4.243 3.960 -0.001 0.000 0.225 80 G C -0.206 174.633 174.900 -0.103 0.000 1.159 80 G CA 0.100 45.134 45.100 -0.109 0.000 0.763 80 G HN 0.333 nan 8.290 nan 0.000 0.549 81 A N -0.201 122.576 122.820 -0.070 0.000 2.327 81 A HA 0.522 4.842 4.320 -0.001 0.000 0.283 81 A C 0.871 178.441 177.584 -0.023 0.000 1.127 81 A CA -0.459 51.584 52.037 0.010 0.000 0.810 81 A CB 0.420 19.434 19.000 0.024 0.000 1.066 81 A HN 0.427 nan 8.150 nan 0.000 0.492 82 H N 1.893 120.951 119.070 -0.019 0.000 2.415 82 H HA 0.130 4.685 4.556 -0.002 0.000 0.297 82 H C 1.086 176.350 175.328 -0.105 0.000 1.048 82 H CA 1.174 57.163 56.048 -0.098 0.000 1.365 82 H CB 0.627 30.265 29.762 -0.206 0.000 1.421 82 H HN 0.723 nan 8.280 nan 0.000 0.533 83 G N 0.253 109.101 108.800 0.080 0.000 2.706 83 G HA2 0.527 4.486 3.960 -0.001 0.000 0.297 83 G HA3 0.527 4.486 3.960 -0.001 0.000 0.297 83 G C -1.360 173.577 174.900 0.061 0.000 1.403 83 G CA -0.528 44.591 45.100 0.032 0.000 0.954 83 G HN 0.019 nan 8.290 nan 0.000 0.500 84 I N 0.998 121.596 120.570 0.047 0.000 2.509 84 I HA 0.467 4.636 4.170 -0.001 0.000 0.293 84 I C -0.393 175.736 176.117 0.021 0.000 1.020 84 I CA -0.823 60.509 61.300 0.053 0.000 1.088 84 I CB 2.367 40.424 38.000 0.095 0.000 1.267 84 I HN 0.228 nan 8.210 nan 0.000 0.430 85 I N 6.189 126.757 120.570 -0.003 0.000 2.378 85 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 85 I C -0.709 175.384 176.117 -0.040 0.000 0.992 85 I CA -0.872 60.400 61.300 -0.046 0.000 1.154 85 I CB 1.708 39.631 38.000 -0.128 0.000 1.315 85 I HN 0.130 nan 8.210 nan 0.000 0.448 86 V N 7.466 127.379 119.914 -0.001 0.000 2.311 86 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 86 V C 0.236 176.370 176.094 0.067 0.000 1.022 86 V CA -0.582 61.722 62.300 0.006 0.000 0.830 86 V CB 1.312 33.189 31.823 0.090 0.000 1.012 86 V HN 0.412 nan 8.190 nan 0.000 0.452 87 V N 6.184 126.090 119.914 -0.012 0.000 2.644 87 V HA 0.621 4.740 4.120 -0.001 0.000 0.295 87 V C -0.317 175.885 176.094 0.179 0.000 1.053 87 V CA -0.470 61.857 62.300 0.045 0.000 0.987 87 V CB 1.192 32.987 31.823 -0.045 0.000 1.006 87 V HN 0.886 nan 8.190 nan 0.000 0.472 88 Y N 0.265 120.625 120.300 0.100 0.000 2.728 88 Y HA 0.805 5.354 4.550 -0.001 0.000 0.330 88 Y C -1.346 174.638 175.900 0.141 0.000 1.234 88 Y CA -1.419 56.775 58.100 0.157 0.000 1.070 88 Y CB 1.741 40.367 38.460 0.276 0.000 1.300 88 Y HN 0.499 nan 8.280 nan 0.000 0.467 89 D N 0.904 121.354 120.400 0.083 0.000 2.492 89 D HA 0.243 4.882 4.640 -0.001 0.000 0.248 89 D C 0.781 177.113 176.300 0.054 0.000 1.101 89 D CA -0.523 53.467 54.000 -0.017 0.000 0.840 89 D CB 2.312 43.163 40.800 0.085 0.000 1.209 89 D HN 0.819 nan 8.370 nan 0.000 0.524 90 V N 2.256 122.132 119.914 -0.063 0.000 2.720 90 V HA -0.124 3.995 4.120 -0.001 0.000 0.256 90 V C 1.585 177.728 176.094 0.082 0.000 1.082 90 V CA 2.359 64.687 62.300 0.046 0.000 1.101 90 V CB -1.328 30.502 31.823 0.011 0.000 0.693 90 V HN 0.710 nan 8.190 nan 0.000 0.479 91 T N -3.750 110.845 114.554 0.069 0.000 3.081 91 T HA 0.132 4.481 4.350 -0.001 0.000 0.250 91 T C 0.451 175.205 174.700 0.090 0.000 1.100 91 T CA 0.475 62.616 62.100 0.068 0.000 1.038 91 T CB -0.167 68.732 68.868 0.052 0.000 0.962 91 T HN 0.487 nan 8.240 nan 0.000 0.516 92 D N 1.051 121.529 120.400 0.130 0.000 2.454 92 D HA 0.293 4.932 4.640 -0.001 0.000 0.247 92 D C 0.724 177.144 176.300 0.200 0.000 1.129 92 D CA -0.351 53.737 54.000 0.148 0.000 0.877 92 D CB 1.946 42.836 40.800 0.151 0.000 1.082 92 D HN 0.126 nan 8.370 nan 0.000 0.537 93 Q N 2.567 122.460 119.800 0.154 0.000 2.224 93 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 93 Q C 1.416 177.520 176.000 0.174 0.000 0.970 93 Q CA 1.556 57.458 55.803 0.165 0.000 0.865 93 Q CB 0.220 29.017 28.738 0.098 0.000 0.922 93 Q HN 0.432 nan 8.270 nan 0.000 0.445 94 E N -0.050 120.234 120.200 0.139 0.000 2.038 94 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 94 E C 1.814 178.506 176.600 0.154 0.000 1.000 94 E CA 2.120 58.589 56.400 0.116 0.000 0.803 94 E CB -0.571 29.189 29.700 0.099 0.000 0.750 94 E HN 0.439 nan 8.360 nan 0.000 0.448 95 S N -0.583 115.250 115.700 0.220 0.000 2.399 95 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 95 S C 2.032 176.819 174.600 0.312 0.000 1.022 95 S CA 0.965 59.341 58.200 0.293 0.000 0.983 95 S CB -0.741 62.656 63.200 0.327 0.000 0.803 95 S HN 0.382 nan 8.310 nan 0.000 0.480 96 F N 3.733 123.743 119.950 0.099 0.000 2.128 96 F HA 0.053 4.571 4.527 -0.014 0.000 0.295 96 F C 1.954 177.641 175.800 -0.188 0.000 1.100 96 F CA 1.341 59.222 58.000 -0.198 0.000 1.260 96 F CB -0.745 38.066 39.000 -0.314 0.000 1.009 96 F HN 0.104 nan 8.300 nan 0.000 0.476 97 N N 0.943 119.530 118.700 -0.189 0.000 2.104 97 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 97 N C 1.351 176.712 175.510 -0.247 0.000 1.024 97 N CA 1.433 54.294 53.050 -0.315 0.000 0.853 97 N CB -0.891 37.519 38.487 -0.128 0.000 1.008 97 N HN 0.363 nan 8.380 nan 0.000 0.424 98 N N 0.718 119.371 118.700 -0.078 0.000 2.573 98 N HA -0.053 4.686 4.740 -0.001 0.000 0.187 98 N C 1.578 177.137 175.510 0.082 0.000 1.107 98 N CA 0.125 53.152 53.050 -0.037 0.000 0.918 98 N CB -0.057 38.460 38.487 0.050 0.000 0.966 98 N HN 0.069 nan 8.380 nan 0.000 0.448 99 V N 1.573 121.544 119.914 0.095 0.000 2.392 99 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 99 V C 2.535 178.715 176.094 0.144 0.000 1.059 99 V CA 1.591 64.019 62.300 0.213 0.000 1.051 99 V CB -0.437 31.408 31.823 0.036 0.000 0.658 99 V HN 0.365 nan 8.190 nan 0.000 0.455 100 K N -0.393 120.000 120.400 -0.012 0.000 2.059 100 K HA -0.331 3.988 4.320 -0.001 0.000 0.212 100 K C 2.193 178.787 176.600 -0.010 0.000 1.050 100 K CA 2.237 58.526 56.287 0.004 0.000 0.927 100 K CB -0.129 32.318 32.500 -0.089 0.000 0.714 100 K HN 0.388 nan 8.250 nan 0.000 0.447 101 Q N -0.315 119.429 119.800 -0.093 0.000 2.079 101 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 101 Q C 1.638 177.595 176.000 -0.072 0.000 0.974 101 Q CA 2.049 57.752 55.803 -0.167 0.000 0.840 101 Q CB -0.342 28.179 28.738 -0.362 0.000 0.898 101 Q HN 0.468 nan 8.270 nan 0.000 0.430 102 W N -0.055 121.272 121.300 0.044 0.000 2.387 102 W HA -0.095 4.562 4.660 -0.005 0.000 0.272 102 W C 1.333 177.900 176.519 0.079 0.000 1.224 102 W CA 0.332 57.728 57.345 0.086 0.000 1.210 102 W CB -0.031 29.487 29.460 0.097 0.000 1.125 102 W HN 0.139 nan 8.180 nan 0.000 0.572 103 L N -0.610 120.752 121.223 0.231 0.000 2.307 103 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 103 L C 2.328 179.229 176.870 0.052 0.000 1.099 103 L CA 0.841 55.757 54.840 0.126 0.000 0.816 103 L CB -0.726 41.374 42.059 0.068 0.000 0.952 103 L HN -0.013 nan 8.230 nan 0.000 0.455 104 Q N -0.102 119.710 119.800 0.020 0.000 2.167 104 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 104 Q C 1.971 177.928 176.000 -0.073 0.000 0.970 104 Q CA 0.941 56.719 55.803 -0.043 0.000 0.855 104 Q CB 0.042 28.744 28.738 -0.060 0.000 0.911 104 Q HN 0.433 nan 8.270 nan 0.000 0.438 105 E N 0.873 121.073 120.200 0.000 0.000 2.051 105 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 105 E C 2.064 178.589 176.600 -0.125 0.000 0.991 105 E CA 0.992 57.396 56.400 0.006 0.000 0.799 105 E CB -0.163 29.682 29.700 0.241 0.000 0.748 105 E HN 0.432 nan 8.360 nan 0.000 0.449 106 I N 1.558 122.138 120.570 0.016 0.000 2.208 106 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 106 I C 1.811 177.878 176.117 -0.083 0.000 1.097 106 I CA 1.275 62.586 61.300 0.018 0.000 1.363 106 I CB -0.331 37.739 38.000 0.118 0.000 1.051 106 I HN -0.039 nan 8.210 nan 0.000 0.413 107 D N 0.219 120.560 120.400 -0.098 0.000 2.178 107 D HA -0.167 4.473 4.640 -0.001 0.000 0.202 107 D C 2.200 178.369 176.300 -0.219 0.000 0.974 107 D CA 0.943 54.867 54.000 -0.128 0.000 0.841 107 D CB -0.155 40.582 40.800 -0.105 0.000 0.953 107 D HN 0.238 nan 8.370 nan 0.000 0.478 108 R N -0.514 119.773 120.500 -0.354 0.000 2.052 108 R HA -0.039 4.300 4.340 -0.001 0.000 0.226 108 R C 0.323 176.206 176.300 -0.696 0.000 1.145 108 R CA 0.837 56.567 56.100 -0.616 0.000 0.952 108 R CB -0.016 29.713 30.300 -0.952 0.000 0.847 108 R HN 0.185 nan 8.270 nan 0.000 0.431 109 Y N 0.266 120.364 120.300 -0.336 0.000 2.850 109 Y HA 0.614 5.163 4.550 -0.002 0.000 0.360 109 Y C -0.487 175.244 175.900 -0.282 0.000 1.174 109 Y CA -0.536 57.339 58.100 -0.374 0.000 1.373 109 Y CB 1.193 39.268 38.460 -0.641 0.000 1.487 109 Y HN 0.193 nan 8.280 nan 0.000 0.553 110 A N -0.435 122.359 122.820 -0.044 0.000 2.583 110 A HA 0.514 4.833 4.320 -0.001 0.000 0.298 110 A C -0.400 177.175 177.584 -0.016 0.000 1.055 110 A CA -1.008 51.045 52.037 0.027 0.000 0.714 110 A CB 0.271 19.321 19.000 0.082 0.000 1.277 110 A HN 0.197 nan 8.150 nan 0.000 0.406 111 S N 1.214 116.903 115.700 -0.018 0.000 2.817 111 S HA -0.011 4.458 4.470 -0.001 0.000 0.333 111 S C 1.499 176.073 174.600 -0.043 0.000 1.227 111 S CA 1.033 59.207 58.200 -0.043 0.000 1.027 111 S CB 0.360 63.519 63.200 -0.068 0.000 0.732 111 S HN 0.918 nan 8.310 nan 0.000 0.499 112 E N 2.552 122.723 120.200 -0.048 0.000 2.204 112 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 112 E C 0.533 177.106 176.600 -0.044 0.000 0.990 112 E CA 1.128 57.499 56.400 -0.048 0.000 0.821 112 E CB -0.082 29.589 29.700 -0.048 0.000 0.750 112 E HN 0.522 nan 8.360 nan 0.000 0.477 113 N N 1.142 119.815 118.700 -0.045 0.000 2.275 113 N HA 0.087 4.826 4.740 -0.001 0.000 0.236 113 N C -0.516 174.966 175.510 -0.047 0.000 1.154 113 N CA -0.138 52.885 53.050 -0.044 0.000 0.866 113 N CB 1.464 39.925 38.487 -0.044 0.000 1.093 113 N HN 0.046 nan 8.380 nan 0.000 0.515 114 V N 1.694 121.584 119.914 -0.041 0.000 2.644 114 V HA -0.080 4.039 4.120 -0.001 0.000 0.305 114 V C 0.239 176.316 176.094 -0.028 0.000 1.053 114 V CA 0.062 62.342 62.300 -0.034 0.000 1.186 114 V CB -0.097 31.724 31.823 -0.003 0.000 0.895 114 V HN 0.260 nan 8.190 nan 0.000 0.490 115 N N 5.192 123.869 118.700 -0.038 0.000 2.453 115 N HA 0.330 5.069 4.740 -0.001 0.000 0.253 115 N C -0.840 174.658 175.510 -0.019 0.000 1.252 115 N CA 0.116 53.142 53.050 -0.041 0.000 0.917 115 N CB 0.528 38.975 38.487 -0.067 0.000 1.117 115 N HN 0.680 nan 8.380 nan 0.000 0.442 116 K N 1.139 121.526 120.400 -0.022 0.000 2.422 116 K HA 0.581 4.900 4.320 -0.001 0.000 0.251 116 K C -1.600 174.990 176.600 -0.017 0.000 0.933 116 K CA -0.845 55.436 56.287 -0.010 0.000 0.798 116 K CB 2.142 34.636 32.500 -0.010 0.000 1.238 116 K HN 0.222 nan 8.250 nan 0.000 0.428 117 L N 2.860 124.076 121.223 -0.011 0.000 2.431 117 L HA 0.485 4.824 4.340 -0.001 0.000 0.266 117 L C -1.932 174.963 176.870 0.042 0.000 0.978 117 L CA -0.892 53.945 54.840 -0.005 0.000 0.822 117 L CB 1.798 43.819 42.059 -0.063 0.000 1.310 117 L HN 0.570 nan 8.230 nan 0.000 0.409 118 L N 5.558 126.858 121.223 0.128 0.000 2.295 118 L HA 0.770 5.110 4.340 -0.001 0.000 0.285 118 L C -1.201 175.862 176.870 0.322 0.000 1.035 118 L CA -0.139 54.864 54.840 0.271 0.000 0.806 118 L CB 1.620 43.896 42.059 0.361 0.000 1.214 118 L HN 0.436 nan 8.230 nan 0.000 0.426 119 V N 4.309 124.382 119.914 0.264 0.000 2.531 119 V HA 0.610 4.729 4.120 -0.001 0.000 0.301 119 V C 0.435 176.490 176.094 -0.065 0.000 1.034 119 V CA -0.470 61.872 62.300 0.070 0.000 0.865 119 V CB 1.594 33.361 31.823 -0.093 0.000 0.995 119 V HN 0.893 nan 8.190 nan 0.000 0.424 120 G N 2.859 111.524 108.800 -0.225 0.000 2.741 120 G HA2 0.305 4.264 3.960 -0.001 0.000 0.336 120 G HA3 0.305 4.264 3.960 -0.001 0.000 0.336 120 G C -0.161 174.510 174.900 -0.381 0.000 1.022 120 G CA -0.334 44.308 45.100 -0.763 0.000 1.193 120 G HN 0.616 nan 8.290 nan 0.000 0.455 121 N N 1.434 119.939 118.700 -0.325 0.000 2.326 121 N HA 0.110 4.849 4.740 -0.001 0.000 0.239 121 N C 0.776 176.210 175.510 -0.127 0.000 1.301 121 N CA 0.055 53.004 53.050 -0.169 0.000 0.909 121 N CB 0.275 38.700 38.487 -0.104 0.000 1.156 121 N HN 0.517 nan 8.380 nan 0.000 0.462 122 K N -0.349 120.004 120.400 -0.078 0.000 3.167 122 K HA -0.190 4.129 4.320 -0.001 0.000 0.272 122 K C 1.001 177.574 176.600 -0.046 0.000 1.137 122 K CA 0.692 56.950 56.287 -0.048 0.000 0.800 122 K CB -2.535 29.955 32.500 -0.016 0.000 1.253 122 K HN 0.706 nan 8.250 nan 0.000 0.497 123 C N -0.660 118.605 119.300 -0.058 0.000 2.422 123 C HA -0.116 4.344 4.460 -0.001 0.000 0.286 123 C C 2.183 177.155 174.990 -0.029 0.000 1.412 123 C CA 0.917 59.912 59.018 -0.038 0.000 1.786 123 C CB -0.522 27.191 27.740 -0.045 0.000 1.835 123 C HN 0.643 nan 8.230 nan 0.000 0.533 124 D N 1.698 122.075 120.400 -0.037 0.000 2.264 124 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 124 D C 1.035 177.327 176.300 -0.014 0.000 0.966 124 D CA 0.656 54.637 54.000 -0.031 0.000 0.864 124 D CB -0.521 40.252 40.800 -0.045 0.000 0.933 124 D HN 0.573 nan 8.370 nan 0.000 0.499 125 L N 2.510 123.730 121.223 -0.005 0.000 2.583 125 L HA 0.124 4.464 4.340 -0.001 0.000 0.239 125 L C 1.826 178.702 176.870 0.011 0.000 1.347 125 L CA -0.248 54.597 54.840 0.008 0.000 1.246 125 L CB -0.130 41.940 42.059 0.017 0.000 1.496 125 L HN 0.017 nan 8.230 nan 0.000 0.413 126 T N -4.938 109.620 114.554 0.006 0.000 2.881 126 T HA -0.183 4.167 4.350 -0.001 0.000 0.270 126 T C 1.718 176.425 174.700 0.012 0.000 1.068 126 T CA 1.704 63.809 62.100 0.009 0.000 1.131 126 T CB -0.240 68.629 68.868 0.002 0.000 0.871 126 T HN 0.391 nan 8.240 nan 0.000 0.479 127 T N 1.510 116.071 114.554 0.012 0.000 2.951 127 T HA 0.058 4.407 4.350 -0.001 0.000 0.268 127 T C 1.640 176.351 174.700 0.018 0.000 1.073 127 T CA 1.096 63.204 62.100 0.014 0.000 1.134 127 T CB -0.142 68.734 68.868 0.013 0.000 0.884 127 T HN 0.426 nan 8.240 nan 0.000 0.479 128 K N 0.834 121.247 120.400 0.021 0.000 2.361 128 K HA 0.213 4.533 4.320 -0.001 0.000 0.194 128 K C 0.673 177.292 176.600 0.030 0.000 1.032 128 K CA 0.039 56.342 56.287 0.027 0.000 1.048 128 K CB 0.278 32.796 32.500 0.030 0.000 0.842 128 K HN 0.130 nan 8.250 nan 0.000 0.526 129 K N 1.540 121.957 120.400 0.028 0.000 2.419 129 K HA -0.022 4.297 4.320 -0.001 0.000 0.282 129 K C 0.782 177.401 176.600 0.032 0.000 1.056 129 K CA 0.009 56.317 56.287 0.034 0.000 1.035 129 K CB 0.490 33.011 32.500 0.034 0.000 0.921 129 K HN 0.030 nan 8.250 nan 0.000 0.472 130 V N 1.790 121.725 119.914 0.036 0.000 3.570 130 V HA 0.160 4.279 4.120 -0.001 0.000 0.257 130 V C 0.219 176.314 176.094 0.001 0.000 1.272 130 V CA -0.175 62.140 62.300 0.025 0.000 1.079 130 V CB 0.858 32.702 31.823 0.035 0.000 0.829 130 V HN 0.304 nan 8.190 nan 0.000 0.454 131 V N 3.546 123.461 119.914 0.002 0.000 2.322 131 V HA 0.348 4.468 4.120 -0.001 0.000 0.258 131 V C -0.438 175.615 176.094 -0.068 0.000 1.074 131 V CA -0.466 61.775 62.300 -0.098 0.000 0.909 131 V CB -0.104 31.668 31.823 -0.085 0.000 1.090 131 V HN 0.400 nan 8.190 nan 0.000 0.486 132 D N 2.855 123.207 120.400 -0.080 0.000 2.531 132 D HA -0.072 4.567 4.640 -0.001 0.000 0.239 132 D C 0.807 177.114 176.300 0.011 0.000 1.144 132 D CA 0.312 54.309 54.000 -0.005 0.000 0.869 132 D CB 0.425 41.218 40.800 -0.010 0.000 1.160 132 D HN 0.611 nan 8.370 nan 0.000 0.484 133 Y N 2.813 123.132 120.300 0.033 0.000 2.096 133 Y HA -0.399 4.149 4.550 -0.003 0.000 0.278 133 Y C 2.410 178.347 175.900 0.061 0.000 1.192 133 Y CA 2.767 60.948 58.100 0.135 0.000 1.143 133 Y CB -0.459 38.098 38.460 0.161 0.000 0.963 133 Y HN 0.522 nan 8.280 nan 0.000 0.505 134 T N -3.312 111.349 114.554 0.180 0.000 2.833 134 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 134 T C 1.667 176.311 174.700 -0.093 0.000 1.054 134 T CA 1.971 64.124 62.100 0.089 0.000 1.135 134 T CB -1.203 67.753 68.868 0.146 0.000 0.869 134 T HN 0.583 nan 8.240 nan 0.000 0.466 135 T N -0.435 114.043 114.554 -0.127 0.000 3.035 135 T HA 0.477 4.826 4.350 -0.001 0.000 0.259 135 T C 2.312 176.881 174.700 -0.219 0.000 1.078 135 T CA 0.511 62.526 62.100 -0.142 0.000 1.132 135 T CB -0.486 68.309 68.868 -0.122 0.000 0.900 135 T HN 0.498 nan 8.240 nan 0.000 0.480 136 A N 2.179 124.740 122.820 -0.431 0.000 1.897 136 A HA 0.085 4.404 4.320 -0.001 0.000 0.215 136 A C 2.306 179.483 177.584 -0.679 0.000 1.181 136 A CA 1.724 53.434 52.037 -0.545 0.000 0.620 136 A CB -0.566 17.989 19.000 -0.742 0.000 0.821 136 A HN 0.437 nan 8.150 nan 0.000 0.443 137 K N 0.582 120.473 120.400 -0.847 0.000 2.057 137 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 137 K C 1.935 178.399 176.600 -0.227 0.000 1.049 137 K CA 1.890 57.815 56.287 -0.604 0.000 0.931 137 K CB -0.293 31.944 32.500 -0.439 0.000 0.714 137 K HN 0.442 nan 8.250 nan 0.000 0.440 138 E N -0.518 119.603 120.200 -0.132 0.000 2.153 138 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 138 E C 1.786 178.415 176.600 0.048 0.000 0.988 138 E CA 0.950 57.337 56.400 -0.021 0.000 0.811 138 E CB -0.226 29.472 29.700 -0.003 0.000 0.746 138 E HN 0.363 nan 8.360 nan 0.000 0.466 139 F N 1.392 121.270 119.950 -0.120 0.000 2.060 139 F HA -0.057 4.478 4.527 0.014 0.000 0.295 139 F C 2.289 178.036 175.800 -0.089 0.000 1.120 139 F CA 1.714 59.666 58.000 -0.080 0.000 1.205 139 F CB -0.959 38.032 39.000 -0.015 0.000 0.986 139 F HN 0.034 nan 8.300 nan 0.000 0.470 140 A N -0.028 122.633 122.820 -0.265 0.000 1.940 140 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 140 A C 1.962 179.433 177.584 -0.189 0.000 1.176 140 A CA 2.113 53.969 52.037 -0.301 0.000 0.631 140 A CB -1.084 17.846 19.000 -0.116 0.000 0.814 140 A HN 0.472 nan 8.150 nan 0.000 0.446 141 D N -0.085 120.248 120.400 -0.112 0.000 2.084 141 D HA -0.135 4.505 4.640 -0.001 0.000 0.194 141 D C 2.538 178.790 176.300 -0.081 0.000 0.990 141 D CA 1.984 55.946 54.000 -0.064 0.000 0.826 141 D CB -0.483 40.302 40.800 -0.026 0.000 0.971 141 D HN 0.558 nan 8.370 nan 0.000 0.453 142 S N 0.215 115.867 115.700 -0.081 0.000 2.392 142 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 142 S C 1.999 176.528 174.600 -0.118 0.000 1.041 142 S CA 0.981 59.141 58.200 -0.068 0.000 1.026 142 S CB -0.659 62.535 63.200 -0.011 0.000 0.845 142 S HN 0.303 nan 8.310 nan 0.000 0.465 143 L N 0.688 121.781 121.223 -0.217 0.000 2.509 143 L HA 0.326 4.665 4.340 -0.001 0.000 0.222 143 L C 1.817 178.603 176.870 -0.140 0.000 1.123 143 L CA 0.316 55.027 54.840 -0.215 0.000 0.856 143 L CB -0.652 41.190 42.059 -0.362 0.000 0.985 143 L HN 0.615 nan 8.230 nan 0.000 0.456 144 G N 1.175 109.908 108.800 -0.113 0.000 2.149 144 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 144 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 144 G C 0.055 174.916 174.900 -0.064 0.000 1.018 144 G CA -0.153 44.904 45.100 -0.070 0.000 0.728 144 G HN 0.267 nan 8.290 nan 0.000 0.508 145 I N 1.380 121.902 120.570 -0.080 0.000 2.525 145 I HA 0.393 4.562 4.170 -0.001 0.000 0.301 145 I C -1.722 174.395 176.117 0.000 0.000 0.992 145 I CA -2.648 58.621 61.300 -0.052 0.000 1.162 145 I CB 1.942 39.893 38.000 -0.083 0.000 1.332 145 I HN -0.095 nan 8.210 nan 0.000 0.458 146 P HA 0.179 nan 4.420 nan 0.000 0.274 146 P C -1.147 176.236 177.300 0.138 0.000 1.231 146 P CA -0.034 63.101 63.100 0.058 0.000 0.790 146 P CB 0.725 32.435 31.700 0.015 0.000 0.951 147 F N 3.090 123.033 119.950 -0.011 0.000 2.557 147 F HA 0.593 5.121 4.527 0.003 0.000 0.316 147 F C -2.043 173.774 175.800 0.028 0.000 1.141 147 F CA -1.008 56.996 58.000 0.008 0.000 0.922 147 F CB 1.094 40.088 39.000 -0.010 0.000 1.194 147 F HN 0.054 nan 8.300 nan 0.000 0.443 148 L N 4.926 125.757 121.223 -0.653 0.000 2.401 148 L HA 0.488 4.827 4.340 -0.001 0.000 0.266 148 L C -0.772 175.688 176.870 -0.682 0.000 0.991 148 L CA -0.528 53.931 54.840 -0.635 0.000 0.818 148 L CB 2.405 44.284 42.059 -0.300 0.000 1.321 148 L HN 0.555 nan 8.230 nan 0.000 0.413 149 E N 0.958 120.864 120.200 -0.490 0.000 2.216 149 E HA 0.600 4.949 4.350 -0.001 0.000 0.279 149 E C -0.734 175.760 176.600 -0.177 0.000 0.997 149 E CA -0.421 55.825 56.400 -0.258 0.000 0.817 149 E CB 1.777 31.422 29.700 -0.092 0.000 1.096 149 E HN 0.654 nan 8.360 nan 0.000 0.393 150 T N -1.059 113.404 114.554 -0.153 0.000 2.887 150 T HA 0.550 4.899 4.350 -0.001 0.000 0.292 150 T C -0.491 174.149 174.700 -0.100 0.000 1.087 150 T CA -0.921 61.105 62.100 -0.123 0.000 1.009 150 T CB 1.820 70.610 68.868 -0.130 0.000 1.203 150 T HN 0.210 nan 8.240 nan 0.000 0.518 151 S N -0.383 115.263 115.700 -0.090 0.000 2.721 151 S HA 0.581 5.050 4.470 -0.001 0.000 0.264 151 S C 1.073 175.598 174.600 -0.125 0.000 1.161 151 S CA -0.134 58.003 58.200 -0.105 0.000 1.113 151 S CB 0.364 63.501 63.200 -0.105 0.000 1.079 151 S HN 1.122 nan 8.310 nan 0.000 0.479 152 A N 4.780 127.526 122.820 -0.122 0.000 1.972 152 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 152 A C 2.002 179.307 177.584 -0.465 0.000 1.169 152 A CA 1.708 53.665 52.037 -0.133 0.000 0.635 152 A CB -0.393 18.613 19.000 0.010 0.000 0.810 152 A HN 0.791 nan 8.150 nan 0.000 0.446 153 K N -0.460 119.529 120.400 -0.685 0.000 1.984 153 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 153 K C 1.229 177.520 176.600 -0.515 0.000 1.046 153 K CA 1.669 57.300 56.287 -1.093 0.000 0.934 153 K CB -0.190 31.954 32.500 -0.593 0.000 0.717 153 K HN 0.378 nan 8.250 nan 0.000 0.438 154 N N 0.078 118.614 118.700 -0.273 0.000 2.467 154 N HA 0.064 4.803 4.740 -0.001 0.000 0.184 154 N C -0.375 175.070 175.510 -0.107 0.000 1.106 154 N CA 0.917 53.877 53.050 -0.149 0.000 0.892 154 N CB 0.744 39.171 38.487 -0.099 0.000 0.969 154 N HN 0.386 nan 8.380 nan 0.000 0.454 155 A N -0.353 122.397 122.820 -0.118 0.000 2.815 155 A HA -0.152 4.167 4.320 -0.001 0.000 0.292 155 A C -0.107 177.460 177.584 -0.029 0.000 1.457 155 A CA 0.631 52.639 52.037 -0.048 0.000 0.735 155 A CB -2.361 16.627 19.000 -0.020 0.000 1.056 155 A HN 0.123 nan 8.150 nan 0.000 0.474 156 T N 0.805 115.331 114.554 -0.046 0.000 2.792 156 T HA 0.572 4.921 4.350 -0.001 0.000 0.280 156 T C 0.950 175.622 174.700 -0.046 0.000 0.990 156 T CA 0.390 62.464 62.100 -0.043 0.000 0.960 156 T CB 1.055 69.889 68.868 -0.057 0.000 0.939 156 T HN 0.856 nan 8.240 nan 0.000 0.439 157 N N 1.087 119.765 118.700 -0.037 0.000 2.900 157 N HA -0.177 4.562 4.740 -0.001 0.000 0.240 157 N C 1.181 176.665 175.510 -0.043 0.000 0.953 157 N CA 1.002 54.022 53.050 -0.051 0.000 0.950 157 N CB -1.561 36.870 38.487 -0.093 0.000 1.102 157 N HN 0.426 nan 8.380 nan 0.000 0.593 158 V N 0.055 119.973 119.914 0.007 0.000 2.407 158 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 158 V C 2.179 178.344 176.094 0.119 0.000 1.055 158 V CA 2.388 64.726 62.300 0.063 0.000 1.049 158 V CB -0.265 31.652 31.823 0.158 0.000 0.662 158 V HN 0.397 nan 8.190 nan 0.000 0.455 159 E N -0.729 119.563 120.200 0.153 0.000 2.122 159 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 159 E C 2.323 178.968 176.600 0.075 0.000 0.977 159 E CA 0.517 57.033 56.400 0.194 0.000 0.820 159 E CB -0.034 29.818 29.700 0.253 0.000 0.770 159 E HN 0.580 nan 8.360 nan 0.000 0.462 160 Q N -0.059 119.756 119.800 0.026 0.000 2.133 160 Q HA -0.219 4.120 4.340 -0.001 0.000 0.208 160 Q C 2.250 178.208 176.000 -0.070 0.000 0.991 160 Q CA 1.950 57.744 55.803 -0.014 0.000 0.867 160 Q CB -0.060 28.658 28.738 -0.033 0.000 0.911 160 Q HN 0.179 nan 8.270 nan 0.000 0.417 161 S N -0.017 115.591 115.700 -0.154 0.000 2.353 161 S HA -0.158 4.311 4.470 -0.001 0.000 0.222 161 S C 1.553 175.928 174.600 -0.375 0.000 1.035 161 S CA 1.379 59.393 58.200 -0.310 0.000 1.025 161 S CB -0.369 62.530 63.200 -0.501 0.000 0.902 161 S HN 0.318 nan 8.310 nan 0.000 0.440 162 F N 1.196 120.954 119.950 -0.321 0.000 2.206 162 F HA 0.005 4.532 4.527 0.000 0.000 0.298 162 F C 2.539 178.248 175.800 -0.152 0.000 1.090 162 F CA 0.634 58.414 58.000 -0.366 0.000 1.323 162 F CB -0.383 38.050 39.000 -0.946 0.000 1.028 162 F HN 0.112 nan 8.300 nan 0.000 0.492 163 M N -0.307 119.335 119.600 0.071 0.000 2.080 163 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 163 M C 2.192 178.521 176.300 0.048 0.000 1.068 163 M CA 1.813 57.165 55.300 0.087 0.000 1.109 163 M CB -1.699 30.948 32.600 0.078 0.000 1.342 163 M HN 0.079 nan 8.290 nan 0.000 0.405 164 T N 0.798 115.349 114.554 -0.005 0.000 2.788 164 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 164 T C 1.718 176.405 174.700 -0.021 0.000 1.044 164 T CA 1.554 63.642 62.100 -0.020 0.000 1.139 164 T CB -0.231 68.604 68.868 -0.055 0.000 0.867 164 T HN 0.231 nan 8.240 nan 0.000 0.454 165 M N 2.113 121.691 119.600 -0.035 0.000 2.077 165 M HA 0.148 4.627 4.480 -0.001 0.000 0.261 165 M C 2.422 178.728 176.300 0.011 0.000 1.070 165 M CA 1.576 56.860 55.300 -0.027 0.000 1.125 165 M CB -1.184 31.393 32.600 -0.039 0.000 1.339 165 M HN 0.179 nan 8.290 nan 0.000 0.409 166 A N 0.261 123.142 122.820 0.101 0.000 1.881 166 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 166 A C 2.468 180.117 177.584 0.108 0.000 1.215 166 A CA 3.207 55.367 52.037 0.204 0.000 0.648 166 A CB -1.793 17.364 19.000 0.262 0.000 0.832 166 A HN 0.749 nan 8.150 nan 0.000 0.455 167 A N -0.948 121.917 122.820 0.075 0.000 1.903 167 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 167 A C 1.987 179.570 177.584 -0.002 0.000 1.191 167 A CA 2.509 54.572 52.037 0.044 0.000 0.638 167 A CB -0.587 18.433 19.000 0.033 0.000 0.823 167 A HN 0.563 nan 8.150 nan 0.000 0.451 168 E N -0.323 119.859 120.200 -0.030 0.000 2.107 168 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 168 E C 1.802 178.336 176.600 -0.109 0.000 0.982 168 E CA 0.930 57.297 56.400 -0.055 0.000 0.809 168 E CB -0.241 29.428 29.700 -0.052 0.000 0.756 168 E HN 0.693 nan 8.360 nan 0.000 0.459 169 I N 0.195 120.648 120.570 -0.195 0.000 2.233 169 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 169 I C 2.400 178.300 176.117 -0.362 0.000 1.093 169 I CA 1.042 62.111 61.300 -0.387 0.000 1.380 169 I CB -0.261 37.238 38.000 -0.834 0.000 1.067 169 I HN 0.048 nan 8.210 nan 0.000 0.413 170 K N 1.525 121.783 120.400 -0.237 0.000 2.209 170 K HA -0.235 4.084 4.320 -0.001 0.000 0.204 170 K C 2.175 178.739 176.600 -0.061 0.000 1.048 170 K CA 1.394 57.614 56.287 -0.112 0.000 0.940 170 K CB 0.018 32.533 32.500 0.026 0.000 0.729 170 K HN 0.131 nan 8.250 nan 0.000 0.451 171 K N 0.543 120.913 120.400 -0.051 0.000 2.025 171 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 171 K C 2.001 178.584 176.600 -0.028 0.000 1.049 171 K CA 1.317 57.590 56.287 -0.024 0.000 0.933 171 K CB 0.043 32.530 32.500 -0.021 0.000 0.714 171 K HN 0.068 nan 8.250 nan 0.000 0.438 172 R N -0.162 120.305 120.500 -0.056 0.000 2.241 172 R HA -0.003 4.336 4.340 -0.001 0.000 0.224 172 R C 0.732 177.019 176.300 -0.021 0.000 1.101 172 R CA 0.754 56.828 56.100 -0.043 0.000 0.995 172 R CB -0.023 30.238 30.300 -0.064 0.000 0.870 172 R HN 0.241 nan 8.270 nan 0.000 0.463 173 M N 0.000 119.589 119.600 -0.019 0.000 2.572 173 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 173 M CA 0.000 55.321 55.300 0.035 0.000 0.988 173 M CB 0.000 32.627 32.600 0.045 0.000 1.302 173 M HN 0.000 nan 8.290 nan 0.000 0.411