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 3ix3_1_B DATA FIRST_RESID 7 DATA SEQUENCE FLELERSSGK LEWSAILQKM ASDLGFSKIL FGLLPKDSQD YENAFIVGNY DATA SEQUENCE PAAWREHYDR AGYARVDPTV SHCTQSVLPI FWEPSIYQTR KQHEFFEEAS DATA SEQUENCE AAGLVYGLTM PLHGARGELG ALSLSVEAEN RAEANRFMES VLPTLWMLKD DATA SEQUENCE YALQSGAGLA FEH 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.778 175.800 -0.036 0.000 0.967 7 F CA 0.000 57.920 58.000 -0.134 0.000 1.383 7 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 8 L N 1.239 122.443 121.223 -0.032 0.000 2.046 8 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 8 L C 2.165 178.961 176.870 -0.123 0.000 1.077 8 L CA 2.033 56.824 54.840 -0.081 0.000 0.747 8 L CB -0.545 41.514 42.059 0.000 0.000 0.896 8 L HN 0.230 nan 8.230 nan 0.000 0.432 9 E N 0.082 120.222 120.200 -0.100 0.000 2.077 9 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 9 E C 2.367 178.899 176.600 -0.113 0.000 0.989 9 E CA 1.080 57.424 56.400 -0.093 0.000 0.800 9 E CB -0.126 29.524 29.700 -0.085 0.000 0.746 9 E HN 0.470 nan 8.360 nan 0.000 0.452 10 L N 1.061 122.187 121.223 -0.162 0.000 2.079 10 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 10 L C 2.410 179.257 176.870 -0.038 0.000 1.081 10 L CA 0.986 55.742 54.840 -0.141 0.000 0.752 10 L CB -0.199 41.742 42.059 -0.196 0.000 0.896 10 L HN 0.057 nan 8.230 nan 0.000 0.433 11 E N -0.175 119.880 120.200 -0.241 0.000 2.122 11 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 11 E C 2.249 178.783 176.600 -0.110 0.000 0.977 11 E CA 0.609 56.868 56.400 -0.234 0.000 0.820 11 E CB -0.001 29.441 29.700 -0.430 0.000 0.770 11 E HN 0.445 nan 8.360 nan 0.000 0.462 12 R N 1.426 121.871 120.500 -0.091 0.000 2.235 12 R HA -0.003 4.336 4.340 -0.002 0.000 0.213 12 R C 1.394 177.678 176.300 -0.026 0.000 1.059 12 R CA 0.341 56.411 56.100 -0.050 0.000 0.997 12 R CB -0.148 30.126 30.300 -0.044 0.000 0.884 12 R HN 0.038 nan 8.270 nan 0.000 0.462 13 S N 0.165 115.860 115.700 -0.009 0.000 2.584 13 S HA 0.099 4.567 4.470 -0.002 0.000 0.270 13 S C 0.090 174.706 174.600 0.027 0.000 1.346 13 S CA -0.627 57.588 58.200 0.025 0.000 1.018 13 S CB 1.750 64.996 63.200 0.075 0.000 0.899 13 S HN 0.058 nan 8.310 nan 0.000 0.542 14 S N 1.430 117.145 115.700 0.025 0.000 2.561 14 S HA 0.686 5.154 4.470 -0.002 0.000 0.303 14 S C 0.204 174.816 174.600 0.019 0.000 1.110 14 S CA 0.386 58.590 58.200 0.006 0.000 1.034 14 S CB 0.084 63.281 63.200 -0.007 0.000 1.010 14 S HN 2.371 nan 8.310 nan 0.000 0.482 15 G N 3.835 112.636 108.800 0.002 0.000 2.814 15 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.677 15 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.677 15 G C 0.239 175.175 174.900 0.061 0.000 1.429 15 G CA 0.147 45.253 45.100 0.011 0.000 0.868 15 G HN 0.852 nan 8.290 nan 0.000 0.553 16 K N -0.443 119.996 120.400 0.065 0.000 2.103 16 K HA 0.064 4.383 4.320 -0.002 0.000 0.204 16 K C 2.529 179.210 176.600 0.135 0.000 1.052 16 K CA 1.357 57.716 56.287 0.120 0.000 0.945 16 K CB -0.192 32.361 32.500 0.088 0.000 0.722 16 K HN 0.420 nan 8.250 nan 0.000 0.443 17 L N 1.800 123.071 121.223 0.079 0.000 2.017 17 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 17 L C 2.044 178.956 176.870 0.070 0.000 1.073 17 L CA 1.969 56.846 54.840 0.061 0.000 0.745 17 L CB -0.778 41.302 42.059 0.034 0.000 0.894 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 E N -1.257 118.989 120.200 0.077 0.000 2.047 18 E HA -0.295 4.053 4.350 -0.002 0.000 0.191 18 E C 2.092 178.745 176.600 0.088 0.000 0.987 18 E CA 1.580 58.018 56.400 0.063 0.000 0.799 18 E CB -0.416 29.315 29.700 0.052 0.000 0.752 18 E HN 0.555 nan 8.360 nan 0.000 0.449 19 W N 0.936 122.206 121.300 -0.049 0.000 2.335 19 W HA -0.217 4.442 4.660 -0.003 0.000 0.311 19 W C 2.749 179.226 176.519 -0.070 0.000 1.213 19 W CA 2.123 59.427 57.345 -0.068 0.000 1.274 19 W CB -0.551 28.868 29.460 -0.069 0.000 1.148 19 W HN 0.040 nan 8.180 nan 0.000 0.498 20 S N -0.044 115.780 115.700 0.206 0.000 2.356 20 S HA -0.210 4.258 4.470 -0.002 0.000 0.223 20 S C 2.014 176.576 174.600 -0.063 0.000 1.032 20 S CA 1.945 60.180 58.200 0.057 0.000 1.005 20 S CB -0.869 62.387 63.200 0.094 0.000 0.867 20 S HN 0.313 nan 8.310 nan 0.000 0.449 21 A N 1.224 124.025 122.820 -0.032 0.000 1.902 21 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 21 A C 2.119 179.646 177.584 -0.095 0.000 1.181 21 A CA 1.591 53.601 52.037 -0.045 0.000 0.623 21 A CB -0.784 18.204 19.000 -0.020 0.000 0.818 21 A HN 0.629 nan 8.150 nan 0.000 0.443 22 I N -1.055 119.426 120.570 -0.149 0.000 2.179 22 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 22 I C 2.415 178.377 176.117 -0.258 0.000 1.088 22 I CA 1.191 62.373 61.300 -0.196 0.000 1.357 22 I CB -0.287 37.572 38.000 -0.235 0.000 1.051 22 I HN 0.367 nan 8.210 nan 0.000 0.409 23 L N 0.561 121.533 121.223 -0.418 0.000 2.046 23 L HA -0.259 4.080 4.340 -0.002 0.000 0.208 23 L C 2.520 179.275 176.870 -0.192 0.000 1.077 23 L CA 1.907 56.499 54.840 -0.414 0.000 0.747 23 L CB -0.646 40.995 42.059 -0.697 0.000 0.896 23 L HN 0.239 nan 8.230 nan 0.000 0.432 24 Q N -0.912 118.808 119.800 -0.132 0.000 2.084 24 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 24 Q C 2.205 178.196 176.000 -0.015 0.000 0.978 24 Q CA 1.841 57.620 55.803 -0.040 0.000 0.844 24 Q CB -0.149 28.581 28.738 -0.013 0.000 0.898 24 Q HN 0.295 nan 8.270 nan 0.000 0.426 25 K N 0.846 121.222 120.400 -0.039 0.000 2.097 25 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 25 K C 1.817 178.413 176.600 -0.007 0.000 1.050 25 K CA 1.325 57.601 56.287 -0.018 0.000 0.938 25 K CB -0.079 32.401 32.500 -0.032 0.000 0.718 25 K HN 0.124 nan 8.250 nan 0.000 0.442 26 M N -0.140 119.438 119.600 -0.037 0.000 2.080 26 M HA -0.174 4.305 4.480 -0.002 0.000 0.260 26 M C 2.233 178.562 176.300 0.047 0.000 1.068 26 M CA 1.930 57.220 55.300 -0.016 0.000 1.109 26 M CB -0.472 32.091 32.600 -0.062 0.000 1.342 26 M HN 0.286 nan 8.290 nan 0.000 0.405 27 A N -0.683 122.167 122.820 0.050 0.000 1.877 27 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 27 A C 2.274 179.996 177.584 0.231 0.000 1.186 27 A CA 2.280 54.402 52.037 0.142 0.000 0.620 27 A CB -1.012 18.050 19.000 0.103 0.000 0.822 27 A HN 0.465 nan 8.150 nan 0.000 0.443 28 S N -0.393 115.391 115.700 0.140 0.000 2.368 28 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 28 S C 1.628 176.287 174.600 0.099 0.000 1.030 28 S CA 1.664 59.933 58.200 0.115 0.000 0.999 28 S CB -0.547 62.692 63.200 0.066 0.000 0.844 28 S HN 0.545 nan 8.310 nan 0.000 0.459 29 D N 1.092 121.544 120.400 0.087 0.000 2.178 29 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 29 D C 1.680 178.052 176.300 0.119 0.000 0.980 29 D CA 0.758 54.803 54.000 0.076 0.000 0.842 29 D CB -0.256 40.575 40.800 0.052 0.000 0.948 29 D HN 0.398 nan 8.370 nan 0.000 0.472 30 L N -0.974 120.363 121.223 0.191 0.000 2.492 30 L HA 0.136 4.474 4.340 -0.002 0.000 0.223 30 L C 1.469 178.546 176.870 0.345 0.000 1.132 30 L CA 0.638 55.648 54.840 0.285 0.000 0.850 30 L CB 0.174 42.457 42.059 0.374 0.000 0.966 30 L HN 0.187 nan 8.230 nan 0.000 0.454 31 G N -0.975 107.936 108.800 0.185 0.000 2.175 31 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.182 31 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.182 31 G C -0.128 174.562 174.900 -0.350 0.000 1.003 31 G CA -0.755 44.282 45.100 -0.104 0.000 0.666 31 G HN 0.103 nan 8.290 nan 0.000 0.506 32 F N 2.010 122.022 119.950 0.103 0.000 2.388 32 F HA 0.517 5.042 4.527 -0.002 0.000 0.358 32 F C 1.510 177.346 175.800 0.060 0.000 1.122 32 F CA -0.138 57.911 58.000 0.083 0.000 1.056 32 F CB 1.963 41.027 39.000 0.106 0.000 1.155 32 F HN 0.099 nan 8.300 nan 0.000 0.461 33 S N 0.928 116.726 115.700 0.163 0.000 2.496 33 S HA 0.137 4.606 4.470 -0.002 0.000 0.224 33 S C 0.501 175.196 174.600 0.158 0.000 0.996 33 S CA 0.320 58.590 58.200 0.116 0.000 0.927 33 S CB -0.020 63.211 63.200 0.050 0.000 0.774 33 S HN 0.292 nan 8.310 nan 0.000 0.524 34 K N 1.446 121.982 120.400 0.227 0.000 2.378 34 K HA 0.660 4.979 4.320 -0.002 0.000 0.252 34 K C -0.690 176.128 176.600 0.363 0.000 0.931 34 K CA -0.679 55.784 56.287 0.293 0.000 0.794 34 K CB 2.070 34.737 32.500 0.278 0.000 1.181 34 K HN 0.493 nan 8.250 nan 0.000 0.425 35 I N -0.876 119.891 120.570 0.329 0.000 2.802 35 I HA 0.621 4.790 4.170 -0.002 0.000 0.298 35 I C -1.328 174.761 176.117 -0.047 0.000 1.176 35 I CA -1.250 60.163 61.300 0.188 0.000 1.025 35 I CB 2.388 40.442 38.000 0.091 0.000 1.243 35 I HN 0.474 nan 8.210 nan 0.000 0.424 36 L N 4.842 125.943 121.223 -0.204 0.000 2.436 36 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 36 L C -1.960 174.888 176.870 -0.036 0.000 0.974 36 L CA -0.571 54.050 54.840 -0.365 0.000 0.826 36 L CB 2.049 43.547 42.059 -0.934 0.000 1.291 36 L HN 0.739 nan 8.230 nan 0.000 0.406 37 F N 4.336 124.237 119.950 -0.082 0.000 2.426 37 F HA 0.814 5.340 4.527 -0.002 0.000 0.348 37 F C 0.058 175.878 175.800 0.033 0.000 1.124 37 F CA -0.337 57.691 58.000 0.048 0.000 1.008 37 F CB 1.555 40.684 39.000 0.216 0.000 1.139 37 F HN 0.450 nan 8.300 nan 0.000 0.452 38 G N 6.260 114.851 108.800 -0.348 0.000 2.542 38 G HA2 0.661 4.620 3.960 -0.002 0.000 0.311 38 G HA3 0.661 4.620 3.960 -0.002 0.000 0.311 38 G C -2.526 172.208 174.900 -0.278 0.000 1.298 38 G CA -0.726 44.261 45.100 -0.188 0.000 0.973 38 G HN 0.697 nan 8.290 nan 0.000 0.487 39 L N 0.984 122.212 121.223 0.007 0.000 2.472 39 L HA 0.717 5.055 4.340 -0.002 0.000 0.260 39 L C -1.219 175.831 176.870 0.300 0.000 0.963 39 L CA -0.543 54.341 54.840 0.073 0.000 0.829 39 L CB 2.138 44.242 42.059 0.075 0.000 1.348 39 L HN 0.507 nan 8.230 nan 0.000 0.408 40 L N 5.113 126.500 121.223 0.272 0.000 2.354 40 L HA 0.737 5.076 4.340 -0.002 0.000 0.264 40 L C -2.284 174.613 176.870 0.045 0.000 1.008 40 L CA -1.718 53.264 54.840 0.236 0.000 0.819 40 L CB 2.618 44.740 42.059 0.106 0.000 1.339 40 L HN 0.463 nan 8.230 nan 0.000 0.420 41 P HA 0.089 nan 4.420 nan 0.000 0.276 41 P C -1.187 175.957 177.300 -0.261 0.000 1.261 41 P CA -0.689 62.032 63.100 -0.633 0.000 0.800 41 P CB 0.736 31.919 31.700 -0.863 0.000 1.066 42 K N 0.786 121.059 120.400 -0.211 0.000 2.527 42 K HA -0.104 4.215 4.320 -0.002 0.000 0.278 42 K C -0.029 176.510 176.600 -0.102 0.000 0.981 42 K CA 0.602 56.823 56.287 -0.110 0.000 1.009 42 K CB -0.615 31.831 32.500 -0.089 0.000 0.895 42 K HN 0.439 nan 8.250 nan 0.000 0.493 43 D N 0.984 121.345 120.400 -0.066 0.000 2.751 43 D HA -0.176 4.463 4.640 -0.002 0.000 0.233 43 D C -0.944 175.305 176.300 -0.085 0.000 1.149 43 D CA 1.154 55.115 54.000 -0.064 0.000 0.682 43 D CB -1.045 39.720 40.800 -0.058 0.000 1.068 43 D HN 0.390 nan 8.370 nan 0.000 0.429 44 S N -0.411 115.230 115.700 -0.098 0.000 2.482 44 S HA 0.374 4.843 4.470 -0.002 0.000 0.303 44 S C 0.278 174.771 174.600 -0.179 0.000 1.091 44 S CA -0.494 57.631 58.200 -0.125 0.000 1.057 44 S CB 2.156 65.286 63.200 -0.117 0.000 1.031 44 S HN 0.180 nan 8.310 nan 0.000 0.485 45 Q N 2.463 122.096 119.800 -0.278 0.000 2.157 45 Q HA 0.150 4.489 4.340 -0.002 0.000 0.229 45 Q C -0.808 174.740 176.000 -0.754 0.000 0.827 45 Q CA -0.100 55.344 55.803 -0.599 0.000 1.055 45 Q CB 0.335 28.812 28.738 -0.435 0.000 1.157 45 Q HN 0.691 nan 8.270 nan 0.000 0.482 46 D N 0.040 120.208 120.400 -0.386 0.000 2.688 46 D HA -0.015 4.624 4.640 -0.002 0.000 0.228 46 D C 0.391 176.631 176.300 -0.101 0.000 1.116 46 D CA 0.030 53.903 54.000 -0.212 0.000 1.023 46 D CB -0.412 40.333 40.800 -0.092 0.000 1.100 46 D HN 0.328 nan 8.370 nan 0.000 0.487 47 Y N 0.268 120.585 120.300 0.028 0.000 2.256 47 Y HA -0.177 4.372 4.550 -0.002 0.000 0.288 47 Y C 1.875 177.807 175.900 0.053 0.000 1.155 47 Y CA 0.548 58.676 58.100 0.046 0.000 1.203 47 Y CB 0.141 38.633 38.460 0.053 0.000 0.980 47 Y HN 0.200 nan 8.280 nan 0.000 0.530 48 E N -0.325 119.980 120.200 0.176 0.000 2.478 48 E HA -0.067 4.282 4.350 -0.002 0.000 0.198 48 E C 0.406 177.051 176.600 0.076 0.000 1.046 48 E CA 0.513 56.979 56.400 0.110 0.000 0.870 48 E CB -0.054 29.683 29.700 0.062 0.000 0.818 48 E HN 0.366 nan 8.360 nan 0.000 0.527 49 N N -0.087 118.659 118.700 0.078 0.000 2.365 49 N HA 0.227 4.966 4.740 -0.002 0.000 0.257 49 N C -0.597 174.977 175.510 0.107 0.000 1.287 49 N CA 0.020 53.112 53.050 0.071 0.000 0.882 49 N CB 0.958 39.475 38.487 0.050 0.000 1.250 49 N HN 0.034 nan 8.380 nan 0.000 0.507 50 A N 0.459 123.355 122.820 0.127 0.000 2.386 50 A HA 0.276 4.595 4.320 -0.002 0.000 0.246 50 A C -0.149 177.549 177.584 0.190 0.000 1.089 50 A CA -0.304 51.839 52.037 0.176 0.000 0.790 50 A CB 0.086 19.186 19.000 0.166 0.000 1.042 50 A HN 0.300 nan 8.150 nan 0.000 0.497 51 F N 1.896 121.895 119.950 0.081 0.000 2.471 51 F HA 0.446 4.971 4.527 -0.002 0.000 0.365 51 F C -0.438 175.390 175.800 0.048 0.000 1.095 51 F CA -0.360 57.656 58.000 0.026 0.000 1.174 51 F CB 0.199 39.154 39.000 -0.075 0.000 1.105 51 F HN 0.233 nan 8.300 nan 0.000 0.535 52 I N 7.759 128.092 120.570 -0.394 0.000 2.465 52 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 52 I C -0.755 175.139 176.117 -0.372 0.000 1.014 52 I CA -0.857 60.284 61.300 -0.264 0.000 1.093 52 I CB 1.351 39.258 38.000 -0.156 0.000 1.267 52 I HN 0.282 nan 8.210 nan 0.000 0.431 53 V N 4.280 124.108 119.914 -0.143 0.000 2.823 53 V HA 1.007 5.125 4.120 -0.002 0.000 0.312 53 V C 0.348 176.443 176.094 0.002 0.000 1.072 53 V CA -0.045 62.226 62.300 -0.049 0.000 0.937 53 V CB 1.916 33.841 31.823 0.170 0.000 1.013 53 V HN 1.105 nan 8.190 nan 0.000 0.430 54 G N 3.156 111.954 108.800 -0.004 0.000 2.302 54 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.276 54 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.276 54 G C -0.487 174.438 174.900 0.043 0.000 1.316 54 G CA -0.095 45.009 45.100 0.006 0.000 0.988 54 G HN 1.022 nan 8.290 nan 0.000 0.479 55 N N -1.113 117.652 118.700 0.108 0.000 2.365 55 N HA 0.195 4.934 4.740 -0.002 0.000 0.257 55 N C -0.192 175.492 175.510 0.289 0.000 1.287 55 N CA -0.574 52.571 53.050 0.158 0.000 0.882 55 N CB 0.649 39.209 38.487 0.122 0.000 1.250 55 N HN 0.528 nan 8.380 nan 0.000 0.507 56 Y N 1.895 122.261 120.300 0.110 0.000 2.683 56 Y HA 0.034 4.582 4.550 -0.002 0.000 0.340 56 Y C -1.563 174.424 175.900 0.146 0.000 1.245 56 Y CA -1.557 56.636 58.100 0.155 0.000 1.485 56 Y CB 0.292 38.887 38.460 0.225 0.000 1.328 56 Y HN 0.072 nan 8.280 nan 0.000 0.603 57 P HA -0.056 nan 4.420 nan 0.000 0.264 57 P C -0.177 177.263 177.300 0.234 0.000 1.193 57 P CA 0.369 63.583 63.100 0.190 0.000 0.763 57 P CB 0.912 32.689 31.700 0.129 0.000 0.810 58 A N 4.310 127.224 122.820 0.157 0.000 1.908 58 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 58 A C 2.111 179.778 177.584 0.138 0.000 1.181 58 A CA 2.197 54.311 52.037 0.128 0.000 0.627 58 A CB -1.489 17.560 19.000 0.081 0.000 0.818 58 A HN 0.554 nan 8.150 nan 0.000 0.445 59 A N -1.586 121.323 122.820 0.149 0.000 1.969 59 A HA -0.135 4.183 4.320 -0.002 0.000 0.218 59 A C 2.064 179.797 177.584 0.248 0.000 1.169 59 A CA 1.183 53.310 52.037 0.151 0.000 0.635 59 A CB -0.781 18.288 19.000 0.115 0.000 0.810 59 A HN 0.881 nan 8.150 nan 0.000 0.445 60 W N 0.740 122.102 121.300 0.102 0.000 2.379 60 W HA -0.144 4.515 4.660 -0.003 0.000 0.307 60 W C 2.132 178.773 176.519 0.204 0.000 1.200 60 W CA 1.316 58.754 57.345 0.155 0.000 1.297 60 W CB -0.204 29.304 29.460 0.080 0.000 1.140 60 W HN 0.237 nan 8.180 nan 0.000 0.507 61 R N 0.730 121.289 120.500 0.097 0.000 2.091 61 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 61 R C 1.949 178.217 176.300 -0.053 0.000 1.136 61 R CA 2.007 58.077 56.100 -0.051 0.000 0.959 61 R CB -0.866 29.462 30.300 0.046 0.000 0.856 61 R HN 0.410 nan 8.270 nan 0.000 0.437 62 E N -0.800 119.409 120.200 0.016 0.000 2.047 62 E HA -0.212 4.136 4.350 -0.002 0.000 0.191 62 E C 1.973 178.570 176.600 -0.004 0.000 0.987 62 E CA 1.246 57.654 56.400 0.014 0.000 0.799 62 E CB -0.243 29.481 29.700 0.040 0.000 0.752 62 E HN 0.384 nan 8.360 nan 0.000 0.449 63 H N -0.058 118.941 119.070 -0.119 0.000 2.321 63 H HA -0.185 4.370 4.556 -0.002 0.000 0.300 63 H C 1.826 176.902 175.328 -0.421 0.000 1.087 63 H CA 1.863 57.783 56.048 -0.214 0.000 1.319 63 H CB -0.536 29.154 29.762 -0.121 0.000 1.379 63 H HN 0.265 nan 8.280 nan 0.000 0.501 64 Y N 1.066 120.895 120.300 -0.786 0.000 2.114 64 Y HA -0.273 4.276 4.550 -0.002 0.000 0.282 64 Y C 1.997 177.587 175.900 -0.517 0.000 1.165 64 Y CA 2.101 59.698 58.100 -0.837 0.000 1.148 64 Y CB -0.137 37.867 38.460 -0.761 0.000 0.972 64 Y HN 0.293 nan 8.280 nan 0.000 0.504 65 D N -0.461 119.918 120.400 -0.034 0.000 2.117 65 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 65 D C 2.257 178.488 176.300 -0.116 0.000 0.982 65 D CA 1.193 55.187 54.000 -0.009 0.000 0.828 65 D CB -0.278 40.535 40.800 0.023 0.000 0.967 65 D HN 0.372 nan 8.370 nan 0.000 0.464 66 R N 0.419 120.826 120.500 -0.155 0.000 2.075 66 R HA 0.044 4.382 4.340 -0.002 0.000 0.232 66 R C 1.957 178.137 176.300 -0.200 0.000 1.126 66 R CA 1.120 57.143 56.100 -0.128 0.000 0.963 66 R CB -0.177 30.082 30.300 -0.069 0.000 0.858 66 R HN 0.071 nan 8.270 nan 0.000 0.435 67 A N 0.078 122.648 122.820 -0.418 0.000 2.238 67 A HA 0.168 4.487 4.320 -0.002 0.000 0.208 67 A C 1.240 178.596 177.584 -0.380 0.000 1.177 67 A CA 0.766 52.502 52.037 -0.501 0.000 0.804 67 A CB -0.118 18.264 19.000 -1.029 0.000 0.823 67 A HN 0.468 nan 8.150 nan 0.000 0.482 68 G N -1.687 106.927 108.800 -0.310 0.000 2.221 68 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.265 68 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.265 68 G C 0.434 175.231 174.900 -0.171 0.000 1.041 68 G CA 0.482 45.487 45.100 -0.159 0.000 0.807 68 G HN 0.392 nan 8.290 nan 0.000 0.502 69 Y N -0.434 119.528 120.300 -0.564 0.000 2.483 69 Y HA 0.085 4.633 4.550 -0.002 0.000 0.291 69 Y C 2.919 178.316 175.900 -0.839 0.000 1.143 69 Y CA 0.809 58.410 58.100 -0.831 0.000 1.289 69 Y CB -0.834 36.882 38.460 -1.240 0.000 0.983 69 Y HN 0.537 nan 8.280 nan 0.000 0.556 70 A N 0.220 122.794 122.820 -0.409 0.000 2.076 70 A HA -0.191 4.127 4.320 -0.002 0.000 0.220 70 A C 2.241 179.664 177.584 -0.268 0.000 1.160 70 A CA 1.286 53.194 52.037 -0.214 0.000 0.653 70 A CB -0.440 18.510 19.000 -0.082 0.000 0.801 70 A HN 0.403 nan 8.150 nan 0.000 0.455 71 R N -1.240 119.170 120.500 -0.150 0.000 2.317 71 R HA 0.187 4.526 4.340 -0.002 0.000 0.208 71 R C 0.916 177.135 176.300 -0.135 0.000 0.914 71 R CA 0.601 56.651 56.100 -0.083 0.000 1.060 71 R CB 0.227 30.538 30.300 0.018 0.000 1.015 71 R HN 0.422 nan 8.270 nan 0.000 0.498 72 V N -0.398 119.367 119.914 -0.249 0.000 3.090 72 V HA -0.027 4.092 4.120 -0.002 0.000 0.237 72 V C 0.414 176.227 176.094 -0.467 0.000 1.209 72 V CA 0.009 62.131 62.300 -0.296 0.000 1.209 72 V CB 0.260 31.901 31.823 -0.303 0.000 0.971 72 V HN 0.125 nan 8.190 nan 0.000 0.477 73 D N 2.978 122.924 120.400 -0.756 0.000 2.502 73 D HA -0.013 4.626 4.640 -0.002 0.000 0.249 73 D C -1.312 174.781 176.300 -0.344 0.000 1.188 73 D CA -1.394 52.101 54.000 -0.841 0.000 0.890 73 D CB 1.586 41.977 40.800 -0.682 0.000 1.140 73 D HN 0.185 nan 8.370 nan 0.000 0.505 74 P HA -0.133 nan 4.420 nan 0.000 0.226 74 P C 1.180 178.430 177.300 -0.084 0.000 1.153 74 P CA 0.995 64.006 63.100 -0.149 0.000 0.777 74 P CB -0.106 31.479 31.700 -0.191 0.000 0.794 75 T N -2.945 111.564 114.554 -0.075 0.000 2.867 75 T HA -0.057 4.292 4.350 -0.002 0.000 0.268 75 T C 1.903 176.628 174.700 0.042 0.000 1.057 75 T CA 0.935 63.049 62.100 0.024 0.000 1.136 75 T CB -1.344 67.576 68.868 0.086 0.000 0.874 75 T HN -0.107 nan 8.240 nan 0.000 0.466 76 V N 2.748 122.634 119.914 -0.046 0.000 2.323 76 V HA -0.142 3.977 4.120 -0.002 0.000 0.244 76 V C 3.226 179.263 176.094 -0.095 0.000 1.041 76 V CA 1.969 64.196 62.300 -0.122 0.000 1.025 76 V CB -0.966 30.686 31.823 -0.285 0.000 0.656 76 V HN 0.767 nan 8.190 nan 0.000 0.451 77 S N -0.369 115.285 115.700 -0.078 0.000 2.383 77 S HA -0.341 4.127 4.470 -0.002 0.000 0.229 77 S C 2.017 176.633 174.600 0.027 0.000 1.030 77 S CA 1.893 60.079 58.200 -0.023 0.000 1.002 77 S CB -0.917 62.270 63.200 -0.021 0.000 0.829 77 S HN 0.762 nan 8.310 nan 0.000 0.467 78 H N 0.982 120.033 119.070 -0.031 0.000 2.319 78 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 78 H C 2.021 177.364 175.328 0.025 0.000 1.092 78 H CA 2.007 58.052 56.048 -0.004 0.000 1.302 78 H CB -0.656 29.100 29.762 -0.009 0.000 1.373 78 H HN 0.515 nan 8.280 nan 0.000 0.497 79 C N 0.863 120.177 119.300 0.023 0.000 2.411 79 C HA -0.134 4.325 4.460 -0.002 0.000 0.279 79 C C 3.001 178.033 174.990 0.070 0.000 1.288 79 C CA 1.722 60.742 59.018 0.003 0.000 1.764 79 C CB -1.296 26.435 27.740 -0.016 0.000 1.974 79 C HN 0.826 nan 8.230 nan 0.000 0.498 80 T N -1.747 112.836 114.554 0.048 0.000 3.035 80 T HA -0.110 4.238 4.350 -0.002 0.000 0.268 80 T C 1.322 176.045 174.700 0.039 0.000 1.109 80 T CA 1.284 63.449 62.100 0.108 0.000 1.119 80 T CB -0.264 68.659 68.868 0.092 0.000 0.900 80 T HN 0.691 nan 8.240 nan 0.000 0.503 81 Q N -0.074 119.690 119.800 -0.060 0.000 2.280 81 Q HA 0.428 4.767 4.340 -0.002 0.000 0.228 81 Q C 0.481 176.374 176.000 -0.178 0.000 0.857 81 Q CA -0.183 55.553 55.803 -0.113 0.000 0.939 81 Q CB 1.057 29.733 28.738 -0.103 0.000 1.114 81 Q HN 0.416 nan 8.270 nan 0.000 0.514 82 S N -0.775 114.787 115.700 -0.230 0.000 2.579 82 S HA 0.351 4.819 4.470 -0.002 0.000 0.272 82 S C 0.056 174.621 174.600 -0.060 0.000 1.141 82 S CA -0.685 57.382 58.200 -0.222 0.000 0.843 82 S CB 1.785 64.716 63.200 -0.448 0.000 1.122 82 S HN 0.058 nan 8.310 nan 0.000 0.468 83 V N 1.462 121.377 119.914 0.002 0.000 3.621 83 V HA 0.525 4.643 4.120 -0.002 0.000 0.285 83 V C 0.120 176.257 176.094 0.072 0.000 1.346 83 V CA 0.121 62.484 62.300 0.106 0.000 1.104 83 V CB -0.806 31.094 31.823 0.128 0.000 0.913 83 V HN 0.566 nan 8.190 nan 0.000 0.432 84 L N 1.684 122.959 121.223 0.086 0.000 2.379 84 L HA 0.549 4.888 4.340 -0.002 0.000 0.269 84 L C -2.225 174.654 176.870 0.015 0.000 1.084 84 L CA -2.079 52.808 54.840 0.078 0.000 0.802 84 L CB 1.180 43.365 42.059 0.209 0.000 1.175 84 L HN 0.007 nan 8.230 nan 0.000 0.448 85 P HA 0.116 nan 4.420 nan 0.000 0.269 85 P C -0.838 176.255 177.300 -0.345 0.000 1.215 85 P CA 0.060 62.919 63.100 -0.401 0.000 0.780 85 P CB 0.951 32.239 31.700 -0.688 0.000 0.898 86 I N 2.277 122.583 120.570 -0.441 0.000 2.410 86 I HA 0.361 4.529 4.170 -0.002 0.000 0.286 86 I C -0.851 175.072 176.117 -0.324 0.000 1.009 86 I CA -1.147 59.889 61.300 -0.439 0.000 1.111 86 I CB 0.441 38.053 38.000 -0.647 0.000 1.262 86 I HN 0.065 nan 8.210 nan 0.000 0.443 87 F N 6.379 126.325 119.950 -0.006 0.000 2.399 87 F HA 0.207 4.732 4.527 -0.003 0.000 0.342 87 F C -0.157 175.783 175.800 0.234 0.000 1.106 87 F CA -0.184 57.844 58.000 0.046 0.000 1.196 87 F CB 0.581 39.600 39.000 0.032 0.000 1.163 87 F HN 0.442 nan 8.300 nan 0.000 0.547 88 W N 3.637 125.101 121.300 0.273 0.000 1.438 88 W HA 0.238 4.897 4.660 -0.002 0.000 0.455 88 W C 0.074 176.782 176.519 0.314 0.000 0.656 88 W CA -0.769 56.734 57.345 0.263 0.000 2.049 88 W CB -1.285 28.407 29.460 0.387 0.000 1.683 88 W HN 0.351 nan 8.180 nan 0.000 0.228 89 E N 0.990 121.410 120.200 0.368 0.000 2.283 89 E HA 0.181 4.530 4.350 -0.002 0.000 0.267 89 E C -1.373 175.340 176.600 0.188 0.000 1.045 89 E CA -1.995 54.563 56.400 0.262 0.000 0.884 89 E CB 1.055 30.855 29.700 0.167 0.000 1.106 89 E HN -0.094 nan 8.360 nan 0.000 0.408 90 P HA -0.185 nan 4.420 nan 0.000 0.217 90 P C 1.299 178.628 177.300 0.048 0.000 1.148 90 P CA 1.612 64.743 63.100 0.051 0.000 0.828 90 P CB 0.149 31.842 31.700 -0.012 0.000 0.783 91 S N -0.123 115.597 115.700 0.032 0.000 2.440 91 S HA -0.176 4.293 4.470 -0.002 0.000 0.238 91 S C 1.835 176.418 174.600 -0.028 0.000 1.010 91 S CA 1.250 59.456 58.200 0.011 0.000 0.972 91 S CB -1.603 61.608 63.200 0.019 0.000 0.774 91 S HN 0.380 nan 8.310 nan 0.000 0.501 92 I N -2.861 117.644 120.570 -0.107 0.000 3.419 92 I HA 0.270 4.439 4.170 -0.002 0.000 0.286 92 I C -0.005 175.942 176.117 -0.284 0.000 1.268 92 I CA -0.014 61.143 61.300 -0.239 0.000 1.414 92 I CB -0.240 37.547 38.000 -0.356 0.000 1.074 92 I HN 0.098 nan 8.210 nan 0.000 0.457 93 Y N 2.421 122.731 120.300 0.017 0.000 2.921 93 Y HA 0.379 4.929 4.550 -0.001 0.000 0.346 93 Y C 1.273 177.196 175.900 0.039 0.000 1.182 93 Y CA -0.568 57.554 58.100 0.037 0.000 1.319 93 Y CB 0.421 38.884 38.460 0.005 0.000 1.403 93 Y HN 0.169 nan 8.280 nan 0.000 0.554 94 Q N 0.138 120.016 119.800 0.129 0.000 2.107 94 Q HA -0.004 4.335 4.340 -0.002 0.000 0.195 94 Q C 1.120 177.165 176.000 0.075 0.000 0.964 94 Q CA 0.927 56.774 55.803 0.073 0.000 0.833 94 Q CB 0.048 28.806 28.738 0.034 0.000 0.910 94 Q HN 0.571 nan 8.270 nan 0.000 0.465 95 T N -1.168 113.436 114.554 0.083 0.000 2.828 95 T HA 0.202 4.551 4.350 -0.002 0.000 0.290 95 T C 0.823 175.585 174.700 0.104 0.000 1.019 95 T CA -0.570 61.572 62.100 0.069 0.000 1.031 95 T CB 1.175 70.073 68.868 0.050 0.000 1.001 95 T HN -0.001 nan 8.240 nan 0.000 0.531 96 R N 0.615 121.164 120.500 0.081 0.000 2.083 96 R HA -0.030 4.308 4.340 -0.002 0.000 0.237 96 R C 2.567 178.951 176.300 0.140 0.000 1.137 96 R CA 1.415 57.580 56.100 0.109 0.000 0.951 96 R CB -0.281 30.064 30.300 0.074 0.000 0.851 96 R HN 0.521 nan 8.270 nan 0.000 0.434 97 K N 0.734 121.192 120.400 0.098 0.000 2.097 97 K HA -0.122 4.197 4.320 -0.002 0.000 0.205 97 K C 2.093 178.754 176.600 0.101 0.000 1.050 97 K CA 1.403 57.739 56.287 0.081 0.000 0.938 97 K CB -0.049 32.476 32.500 0.042 0.000 0.718 97 K HN 0.403 nan 8.250 nan 0.000 0.442 98 Q N -0.709 119.172 119.800 0.134 0.000 2.123 98 Q HA -0.167 4.172 4.340 -0.002 0.000 0.199 98 Q C 2.026 178.222 176.000 0.327 0.000 0.966 98 Q CA 1.272 57.216 55.803 0.234 0.000 0.845 98 Q CB -0.214 28.664 28.738 0.233 0.000 0.907 98 Q HN 0.434 nan 8.270 nan 0.000 0.439 99 H N 0.895 120.067 119.070 0.169 0.000 2.357 99 H HA -0.095 4.460 4.556 -0.002 0.000 0.301 99 H C 1.934 177.335 175.328 0.123 0.000 1.082 99 H CA 1.791 57.919 56.048 0.133 0.000 1.342 99 H CB 0.209 30.020 29.762 0.083 0.000 1.389 99 H HN 0.236 nan 8.280 nan 0.000 0.511 100 E N -0.805 119.443 120.200 0.079 0.000 2.110 100 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 100 E C 1.914 178.472 176.600 -0.070 0.000 0.988 100 E CA 1.010 57.409 56.400 -0.003 0.000 0.804 100 E CB -0.286 29.459 29.700 0.075 0.000 0.745 100 E HN 0.526 nan 8.360 nan 0.000 0.458 101 F N 0.665 120.501 119.950 -0.190 0.000 2.095 101 F HA -0.239 4.286 4.527 -0.002 0.000 0.298 101 F C 1.932 177.568 175.800 -0.274 0.000 1.104 101 F CA 1.800 59.622 58.000 -0.297 0.000 1.232 101 F CB -0.601 38.190 39.000 -0.348 0.000 0.987 101 F HN 0.145 nan 8.300 nan 0.000 0.475 102 F N 1.567 121.159 119.950 -0.597 0.000 2.120 102 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 102 F C 2.213 177.573 175.800 -0.734 0.000 1.095 102 F CA 2.323 59.744 58.000 -0.965 0.000 1.249 102 F CB -0.741 37.562 39.000 -1.161 0.000 0.995 102 F HN 0.123 nan 8.300 nan 0.000 0.480 103 E N -0.002 119.796 120.200 -0.669 0.000 2.077 103 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 103 E C 2.124 178.383 176.600 -0.568 0.000 0.989 103 E CA 1.576 57.603 56.400 -0.621 0.000 0.800 103 E CB -0.279 29.217 29.700 -0.339 0.000 0.746 103 E HN 0.613 nan 8.360 nan 0.000 0.452 104 E N 0.597 120.528 120.200 -0.449 0.000 2.072 104 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 104 E C 2.122 178.282 176.600 -0.732 0.000 0.985 104 E CA 0.782 56.989 56.400 -0.321 0.000 0.801 104 E CB -0.090 29.670 29.700 0.100 0.000 0.750 104 E HN 0.203 nan 8.360 nan 0.000 0.452 105 A N 1.067 123.226 122.820 -1.102 0.000 1.933 105 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 105 A C 2.343 179.272 177.584 -1.091 0.000 1.175 105 A CA 1.515 52.650 52.037 -1.503 0.000 0.628 105 A CB -0.397 17.825 19.000 -1.298 0.000 0.814 105 A HN 0.093 nan 8.150 nan 0.000 0.444 106 S N -0.211 114.899 115.700 -0.982 0.000 2.368 106 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 106 S C 2.286 176.540 174.600 -0.577 0.000 1.030 106 S CA 1.155 58.876 58.200 -0.800 0.000 0.999 106 S CB -0.433 62.198 63.200 -0.947 0.000 0.844 106 S HN 0.802 nan 8.310 nan 0.000 0.459 107 A N 1.170 123.676 122.820 -0.523 0.000 1.972 107 A HA 0.159 4.478 4.320 -0.002 0.000 0.219 107 A C 2.121 179.491 177.584 -0.357 0.000 1.169 107 A CA 1.509 53.330 52.037 -0.360 0.000 0.635 107 A CB -0.706 18.132 19.000 -0.270 0.000 0.810 107 A HN 0.508 nan 8.150 nan 0.000 0.446 108 A N -1.827 120.677 122.820 -0.526 0.000 2.235 108 A HA 0.406 4.725 4.320 -0.002 0.000 0.208 108 A C 1.719 179.027 177.584 -0.461 0.000 1.172 108 A CA 1.193 52.920 52.037 -0.517 0.000 0.786 108 A CB -0.897 17.563 19.000 -0.901 0.000 0.804 108 A HN 1.864 nan 8.150 nan 0.000 0.479 109 G N -1.554 106.988 108.800 -0.430 0.000 2.141 109 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.231 109 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.231 109 G C -0.021 174.692 174.900 -0.311 0.000 0.984 109 G CA 0.164 45.076 45.100 -0.314 0.000 0.660 109 G HN 0.484 nan 8.290 nan 0.000 0.525 110 L N 1.252 122.212 121.223 -0.439 0.000 2.371 110 L HA 0.488 4.826 4.340 -0.002 0.000 0.262 110 L C 1.283 178.013 176.870 -0.233 0.000 1.054 110 L CA -0.811 53.866 54.840 -0.272 0.000 0.924 110 L CB 1.292 43.053 42.059 -0.498 0.000 1.295 110 L HN 0.020 nan 8.230 nan 0.000 0.441 111 V N 0.908 120.734 119.914 -0.146 0.000 2.721 111 V HA 0.110 4.229 4.120 -0.002 0.000 0.236 111 V C 0.064 176.190 176.094 0.053 0.000 1.116 111 V CA 0.418 62.556 62.300 -0.270 0.000 1.148 111 V CB -0.001 31.417 31.823 -0.675 0.000 0.886 111 V HN 0.374 nan 8.190 nan 0.000 0.490 112 Y N 0.092 120.569 120.300 0.296 0.000 2.342 112 Y HA 0.736 5.285 4.550 -0.002 0.000 0.334 112 Y C 0.602 176.529 175.900 0.045 0.000 1.067 112 Y CA 0.106 58.357 58.100 0.252 0.000 1.128 112 Y CB 1.760 40.302 38.460 0.137 0.000 1.200 112 Y HN 0.309 nan 8.280 nan 0.000 0.464 113 G N 1.743 110.474 108.800 -0.115 0.000 2.325 113 G HA2 0.479 4.438 3.960 -0.002 0.000 0.295 113 G HA3 0.479 4.438 3.960 -0.002 0.000 0.295 113 G C -2.150 172.002 174.900 -1.247 0.000 1.274 113 G CA -0.766 43.780 45.100 -0.924 0.000 0.857 113 G HN 0.836 nan 8.290 nan 0.000 0.499 114 L N -2.895 117.538 121.223 -1.318 0.000 2.568 114 L HA 0.980 5.318 4.340 -0.002 0.000 0.257 114 L C -1.126 175.513 176.870 -0.384 0.000 1.024 114 L CA -0.904 53.428 54.840 -0.847 0.000 0.854 114 L CB 2.027 43.695 42.059 -0.651 0.000 1.460 114 L HN 0.602 nan 8.230 nan 0.000 0.409 115 T N 2.764 117.264 114.554 -0.091 0.000 2.841 115 T HA 0.609 4.958 4.350 -0.002 0.000 0.285 115 T C -0.484 174.142 174.700 -0.123 0.000 0.991 115 T CA -0.502 61.630 62.100 0.053 0.000 0.966 115 T CB 1.509 70.550 68.868 0.289 0.000 0.962 115 T HN 0.478 nan 8.240 nan 0.000 0.438 116 M N 4.159 123.667 119.600 -0.153 0.000 2.061 116 M HA 0.352 4.831 4.480 -0.002 0.000 0.346 116 M C -2.629 173.591 176.300 -0.133 0.000 1.112 116 M CA -3.084 52.084 55.300 -0.221 0.000 1.021 116 M CB 0.468 32.906 32.600 -0.270 0.000 1.530 116 M HN 0.139 nan 8.290 nan 0.000 0.437 117 P HA 0.283 nan 4.420 nan 0.000 0.269 117 P C -0.860 176.335 177.300 -0.176 0.000 1.215 117 P CA -0.079 62.955 63.100 -0.109 0.000 0.780 117 P CB 0.546 32.249 31.700 0.004 0.000 0.898 118 L N 3.124 124.142 121.223 -0.342 0.000 2.381 118 L HA 0.466 4.805 4.340 -0.002 0.000 0.274 118 L C -0.324 176.215 176.870 -0.552 0.000 0.988 118 L CA -0.508 54.163 54.840 -0.281 0.000 0.824 118 L CB 1.507 43.447 42.059 -0.198 0.000 1.263 118 L HN 0.479 nan 8.230 nan 0.000 0.410 119 H N 1.470 120.549 119.070 0.014 0.000 3.078 119 H HA 0.453 5.008 4.556 -0.002 0.000 0.319 119 H C 0.247 175.596 175.328 0.034 0.000 0.995 119 H CA -0.382 55.677 56.048 0.019 0.000 1.417 119 H CB 1.835 31.602 29.762 0.007 0.000 1.598 119 H HN 0.745 nan 8.280 nan 0.000 0.515 120 G N 0.647 109.518 108.800 0.117 0.000 2.528 120 G HA2 0.407 4.366 3.960 -0.002 0.000 0.289 120 G HA3 0.407 4.366 3.960 -0.002 0.000 0.289 120 G C 0.888 175.839 174.900 0.084 0.000 1.192 120 G CA -0.194 44.966 45.100 0.100 0.000 0.921 120 G HN 0.693 nan 8.290 nan 0.000 0.512 121 A N -0.209 122.653 122.820 0.069 0.000 2.121 121 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 121 A C 1.994 179.602 177.584 0.039 0.000 1.154 121 A CA 0.748 52.814 52.037 0.049 0.000 0.679 121 A CB -0.096 18.928 19.000 0.042 0.000 0.795 121 A HN 0.562 nan 8.150 nan 0.000 0.458 122 R N -1.423 119.102 120.500 0.043 0.000 2.552 122 R HA 0.314 4.653 4.340 -0.002 0.000 0.314 122 R C 0.968 177.271 176.300 0.005 0.000 1.041 122 R CA 0.410 56.522 56.100 0.020 0.000 1.076 122 R CB 0.126 30.438 30.300 0.020 0.000 1.290 122 R HN 0.547 nan 8.270 nan 0.000 0.563 123 G N 1.356 110.172 108.800 0.026 0.000 2.159 123 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.256 123 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.256 123 G C -0.250 174.666 174.900 0.027 0.000 0.977 123 G CA -0.175 44.940 45.100 0.025 0.000 0.652 123 G HN 0.361 nan 8.290 nan 0.000 0.531 124 E N -0.609 119.615 120.200 0.040 0.000 2.413 124 E HA 0.494 4.842 4.350 -0.002 0.000 0.263 124 E C 0.232 176.860 176.600 0.047 0.000 1.015 124 E CA -0.092 56.342 56.400 0.057 0.000 0.916 124 E CB 1.086 30.881 29.700 0.158 0.000 0.947 124 E HN 0.513 nan 8.360 nan 0.000 0.440 125 L N 1.864 123.102 121.223 0.026 0.000 2.356 125 L HA 0.785 5.124 4.340 -0.002 0.000 0.277 125 L C -0.109 176.715 176.870 -0.078 0.000 0.996 125 L CA 0.099 54.913 54.840 -0.044 0.000 0.822 125 L CB 1.505 43.590 42.059 0.044 0.000 1.256 125 L HN 0.521 nan 8.230 nan 0.000 0.413 126 G N 2.821 111.491 108.800 -0.217 0.000 2.682 126 G HA2 0.855 4.814 3.960 -0.002 0.000 0.303 126 G HA3 0.855 4.814 3.960 -0.002 0.000 0.303 126 G C -2.097 172.653 174.900 -0.252 0.000 1.341 126 G CA -0.246 44.719 45.100 -0.225 0.000 0.784 126 G HN 1.016 nan 8.290 nan 0.000 0.497 127 A N -0.872 121.785 122.820 -0.271 0.000 2.488 127 A HA 0.694 5.013 4.320 -0.002 0.000 0.298 127 A C -1.878 175.590 177.584 -0.192 0.000 1.044 127 A CA -0.493 51.437 52.037 -0.178 0.000 0.693 127 A CB 1.929 20.877 19.000 -0.086 0.000 1.272 127 A HN 1.578 nan 8.150 nan 0.000 0.402 128 L N 2.007 123.176 121.223 -0.090 0.000 2.316 128 L HA 0.699 5.037 4.340 -0.002 0.000 0.280 128 L C -0.433 176.440 176.870 0.005 0.000 1.006 128 L CA 0.240 55.081 54.840 0.002 0.000 0.836 128 L CB 1.385 43.489 42.059 0.076 0.000 1.221 128 L HN 0.534 nan 8.230 nan 0.000 0.418 129 S N 5.216 120.955 115.700 0.066 0.000 2.509 129 S HA 0.853 5.322 4.470 -0.002 0.000 0.297 129 S C -0.834 173.833 174.600 0.112 0.000 1.118 129 S CA -0.427 57.881 58.200 0.180 0.000 1.074 129 S CB 1.375 64.859 63.200 0.473 0.000 1.038 129 S HN 0.457 nan 8.310 nan 0.000 0.498 130 L N 1.854 123.054 121.223 -0.038 0.000 2.408 130 L HA 0.638 4.977 4.340 -0.002 0.000 0.268 130 L C -0.147 176.692 176.870 -0.052 0.000 0.986 130 L CA -0.258 54.520 54.840 -0.103 0.000 0.820 130 L CB 2.156 43.826 42.059 -0.649 0.000 1.303 130 L HN 0.583 nan 8.230 nan 0.000 0.411 131 S N 1.460 117.303 115.700 0.238 0.000 2.482 131 S HA 0.808 5.277 4.470 -0.002 0.000 0.303 131 S C -1.315 173.495 174.600 0.349 0.000 1.091 131 S CA -0.564 57.761 58.200 0.207 0.000 1.057 131 S CB 1.747 65.112 63.200 0.275 0.000 1.031 131 S HN 0.453 nan 8.310 nan 0.000 0.485 132 V N 4.480 124.541 119.914 0.244 0.000 2.495 132 V HA 0.528 4.647 4.120 -0.002 0.000 0.298 132 V C -0.366 175.770 176.094 0.070 0.000 1.031 132 V CA -0.571 61.760 62.300 0.051 0.000 0.871 132 V CB 1.705 33.457 31.823 -0.118 0.000 0.988 132 V HN 1.036 nan 8.190 nan 0.000 0.432 133 E N 5.754 125.940 120.200 -0.023 0.000 2.261 133 E HA 0.418 4.767 4.350 -0.002 0.000 0.308 133 E C 0.305 176.889 176.600 -0.026 0.000 1.400 133 E CA -0.127 56.277 56.400 0.008 0.000 1.542 133 E CB 0.733 30.415 29.700 -0.031 0.000 1.369 133 E HN 0.808 nan 8.360 nan 0.000 0.493 134 A N 1.309 124.144 122.820 0.025 0.000 2.287 134 A HA 0.112 4.431 4.320 -0.002 0.000 0.273 134 A C 1.181 178.782 177.584 0.028 0.000 1.091 134 A CA -0.462 51.536 52.037 -0.066 0.000 0.817 134 A CB 0.557 19.458 19.000 -0.165 0.000 1.069 134 A HN 0.292 nan 8.150 nan 0.000 0.492 135 E N 0.072 120.253 120.200 -0.032 0.000 2.204 135 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 135 E C -0.138 176.484 176.600 0.037 0.000 0.989 135 E CA 1.387 57.792 56.400 0.008 0.000 0.824 135 E CB -0.270 29.416 29.700 -0.024 0.000 0.756 135 E HN 0.802 nan 8.360 nan 0.000 0.477 136 N N -2.226 116.436 118.700 -0.064 0.000 2.927 136 N HA 0.148 4.887 4.740 -0.002 0.000 0.248 136 N C 0.149 175.392 175.510 -0.445 0.000 1.443 136 N CA -0.705 52.288 53.050 -0.096 0.000 0.870 136 N CB 1.071 39.533 38.487 -0.042 0.000 1.444 136 N HN -0.265 nan 8.380 nan 0.000 0.519 137 R N -0.247 120.007 120.500 -0.410 0.000 2.081 137 R HA -0.024 4.315 4.340 -0.002 0.000 0.235 137 R C 1.604 177.724 176.300 -0.299 0.000 1.131 137 R CA 1.866 57.647 56.100 -0.532 0.000 0.960 137 R CB -0.632 29.623 30.300 -0.076 0.000 0.856 137 R HN 0.709 nan 8.270 nan 0.000 0.436 138 A N 0.705 123.426 122.820 -0.166 0.000 1.902 138 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 138 A C 2.000 179.518 177.584 -0.111 0.000 1.181 138 A CA 1.813 53.785 52.037 -0.108 0.000 0.623 138 A CB -0.522 18.439 19.000 -0.066 0.000 0.818 138 A HN 0.456 nan 8.150 nan 0.000 0.443 139 E N 0.262 120.385 120.200 -0.129 0.000 2.107 139 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 139 E C 1.998 178.547 176.600 -0.085 0.000 0.982 139 E CA 1.430 57.776 56.400 -0.090 0.000 0.809 139 E CB -0.547 29.098 29.700 -0.092 0.000 0.756 139 E HN 0.431 nan 8.360 nan 0.000 0.459 140 A N 0.672 123.365 122.820 -0.212 0.000 1.892 140 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 140 A C 2.074 179.654 177.584 -0.007 0.000 1.188 140 A CA 2.103 54.049 52.037 -0.153 0.000 0.631 140 A CB -1.001 17.750 19.000 -0.414 0.000 0.822 140 A HN 0.445 nan 8.150 nan 0.000 0.447 141 N N -1.376 117.277 118.700 -0.078 0.000 2.142 141 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 141 N C 2.046 177.522 175.510 -0.057 0.000 1.023 141 N CA 1.012 54.010 53.050 -0.087 0.000 0.852 141 N CB -0.167 38.228 38.487 -0.152 0.000 0.998 141 N HN 0.471 nan 8.380 nan 0.000 0.424 142 R N 0.265 120.748 120.500 -0.028 0.000 2.081 142 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 142 R C 1.920 178.239 176.300 0.032 0.000 1.131 142 R CA 1.150 57.246 56.100 -0.008 0.000 0.960 142 R CB -0.346 29.955 30.300 0.002 0.000 0.856 142 R HN 0.232 nan 8.270 nan 0.000 0.436 143 F N 1.134 121.051 119.950 -0.054 0.000 2.102 143 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 143 F C 2.226 178.045 175.800 0.031 0.000 1.105 143 F CA 1.722 59.697 58.000 -0.042 0.000 1.239 143 F CB -0.208 38.729 39.000 -0.105 0.000 0.991 143 F HN -0.041 nan 8.300 nan 0.000 0.474 144 M N -0.178 119.491 119.600 0.116 0.000 2.117 144 M HA -0.196 4.283 4.480 -0.002 0.000 0.262 144 M C 2.109 178.465 176.300 0.093 0.000 1.065 144 M CA 1.534 56.948 55.300 0.190 0.000 1.114 144 M CB -0.561 32.267 32.600 0.382 0.000 1.361 144 M HN 0.087 nan 8.290 nan 0.000 0.408 145 E N 0.399 120.613 120.200 0.023 0.000 2.118 145 E HA -0.163 4.185 4.350 -0.002 0.000 0.195 145 E C 2.133 178.725 176.600 -0.013 0.000 0.992 145 E CA 1.877 58.286 56.400 0.016 0.000 0.804 145 E CB -0.397 29.276 29.700 -0.045 0.000 0.741 145 E HN 0.572 nan 8.360 nan 0.000 0.458 146 S N 0.497 116.138 115.700 -0.098 0.000 2.423 146 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 146 S C 2.023 176.540 174.600 -0.139 0.000 1.014 146 S CA 1.268 59.393 58.200 -0.126 0.000 0.965 146 S CB -0.314 62.782 63.200 -0.174 0.000 0.785 146 S HN 0.158 nan 8.310 nan 0.000 0.495 147 V N -1.721 118.082 119.914 -0.185 0.000 3.578 147 V HA 0.437 4.556 4.120 -0.002 0.000 0.290 147 V C 1.756 177.878 176.094 0.046 0.000 1.376 147 V CA 0.061 62.303 62.300 -0.096 0.000 1.083 147 V CB -0.354 31.372 31.823 -0.163 0.000 0.911 147 V HN 0.315 nan 8.190 nan 0.000 0.433 148 L N 1.789 123.069 121.223 0.095 0.000 2.043 148 L HA 0.034 4.373 4.340 -0.002 0.000 0.212 148 L C -0.076 176.945 176.870 0.251 0.000 1.075 148 L CA 2.668 57.629 54.840 0.202 0.000 0.752 148 L CB -1.440 40.793 42.059 0.290 0.000 0.891 148 L HN 0.293 nan 8.230 nan 0.000 0.432 149 P HA -0.104 nan 4.420 nan 0.000 0.217 149 P C 1.600 179.000 177.300 0.168 0.000 1.150 149 P CA 1.742 64.935 63.100 0.156 0.000 0.832 149 P CB -0.155 31.580 31.700 0.058 0.000 0.787 150 T N -0.089 114.538 114.554 0.122 0.000 2.746 150 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 150 T C 1.735 176.515 174.700 0.133 0.000 1.039 150 T CA 1.088 63.256 62.100 0.113 0.000 1.142 150 T CB -0.943 67.972 68.868 0.078 0.000 0.866 150 T HN 0.062 nan 8.240 nan 0.000 0.444 151 L N -0.541 120.752 121.223 0.118 0.000 2.083 151 L HA -0.095 4.243 4.340 -0.002 0.000 0.209 151 L C 2.592 179.530 176.870 0.113 0.000 1.083 151 L CA 1.183 56.058 54.840 0.058 0.000 0.752 151 L CB -0.483 41.557 42.059 -0.033 0.000 0.899 151 L HN 0.420 nan 8.230 nan 0.000 0.433 152 W N 0.914 122.224 121.300 0.018 0.000 2.358 152 W HA -0.162 4.499 4.660 0.001 0.000 0.303 152 W C 2.479 179.023 176.519 0.041 0.000 1.208 152 W CA 1.320 58.679 57.345 0.024 0.000 1.274 152 W CB -0.227 29.248 29.460 0.025 0.000 1.138 152 W HN 0.169 nan 8.180 nan 0.000 0.515 153 M N -0.395 119.404 119.600 0.331 0.000 2.132 153 M HA -0.232 4.247 4.480 -0.002 0.000 0.263 153 M C 2.182 178.668 176.300 0.309 0.000 1.065 153 M CA 1.341 56.806 55.300 0.275 0.000 1.122 153 M CB -1.159 31.600 32.600 0.265 0.000 1.365 153 M HN -0.103 nan 8.290 nan 0.000 0.411 154 L N 1.774 123.145 121.223 0.246 0.000 2.042 154 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 154 L C 2.339 179.334 176.870 0.208 0.000 1.076 154 L CA 2.158 57.129 54.840 0.219 0.000 0.749 154 L CB -0.650 41.470 42.059 0.102 0.000 0.893 154 L HN 0.260 nan 8.230 nan 0.000 0.432 155 K N -1.339 119.142 120.400 0.135 0.000 2.097 155 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 155 K C 1.665 178.360 176.600 0.158 0.000 1.049 155 K CA 1.876 58.235 56.287 0.119 0.000 0.933 155 K CB -0.866 31.629 32.500 -0.008 0.000 0.717 155 K HN 0.325 nan 8.250 nan 0.000 0.442 156 D N -0.099 120.367 120.400 0.110 0.000 2.149 156 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 156 D C 1.799 178.086 176.300 -0.022 0.000 0.972 156 D CA 1.049 55.061 54.000 0.020 0.000 0.835 156 D CB -0.266 40.490 40.800 -0.073 0.000 0.966 156 D HN 0.281 nan 8.370 nan 0.000 0.476 157 Y N 1.438 121.771 120.300 0.054 0.000 2.181 157 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 157 Y C 2.531 178.639 175.900 0.348 0.000 1.146 157 Y CA 1.209 59.352 58.100 0.072 0.000 1.164 157 Y CB -0.246 38.263 38.460 0.082 0.000 0.982 157 Y HN -0.072 nan 8.280 nan 0.000 0.515 158 A N -0.236 122.845 122.820 0.436 0.000 1.898 158 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 158 A C 2.123 180.039 177.584 0.554 0.000 1.181 158 A CA 1.559 53.852 52.037 0.426 0.000 0.620 158 A CB -1.025 18.160 19.000 0.308 0.000 0.819 158 A HN 0.431 nan 8.150 nan 0.000 0.442 159 L N -0.348 121.184 121.223 0.513 0.000 1.989 159 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 159 L C 2.447 179.515 176.870 0.329 0.000 1.071 159 L CA 2.863 57.974 54.840 0.452 0.000 0.749 159 L CB -0.929 41.283 42.059 0.255 0.000 0.890 159 L HN 0.469 nan 8.230 nan 0.000 0.431 160 Q N -1.014 118.957 119.800 0.285 0.000 2.079 160 Q HA -0.172 4.167 4.340 -0.002 0.000 0.200 160 Q C 2.504 178.691 176.000 0.312 0.000 0.974 160 Q CA 2.100 58.056 55.803 0.256 0.000 0.840 160 Q CB -0.420 28.434 28.738 0.194 0.000 0.898 160 Q HN 0.614 nan 8.270 nan 0.000 0.430 161 S N -1.256 114.724 115.700 0.467 0.000 2.357 161 S HA -0.021 4.448 4.470 -0.002 0.000 0.221 161 S C 1.885 176.459 174.600 -0.043 0.000 1.031 161 S CA 1.169 59.547 58.200 0.297 0.000 0.982 161 S CB -0.742 62.735 63.200 0.462 0.000 0.853 161 S HN 0.612 nan 8.310 nan 0.000 0.458 162 G N 0.728 109.489 108.800 -0.064 0.000 2.422 162 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.218 162 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.218 162 G C 1.644 176.255 174.900 -0.481 0.000 1.146 162 G CA 0.883 45.571 45.100 -0.687 0.000 0.769 162 G HN 0.670 nan 8.290 nan 0.000 0.547 163 A N 0.871 123.616 122.820 -0.124 0.000 1.933 163 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 163 A C 2.666 180.124 177.584 -0.210 0.000 1.175 163 A CA 2.058 54.026 52.037 -0.117 0.000 0.628 163 A CB -0.918 18.144 19.000 0.103 0.000 0.814 163 A HN 0.494 nan 8.150 nan 0.000 0.444 164 G N -0.393 108.299 108.800 -0.181 0.000 2.408 164 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.217 164 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.217 164 G C 1.481 176.197 174.900 -0.307 0.000 1.150 164 G CA 1.144 46.144 45.100 -0.167 0.000 0.776 164 G HN 0.531 nan 8.290 nan 0.000 0.542 165 L N 0.945 121.860 121.223 -0.513 0.000 2.131 165 L HA 0.352 4.691 4.340 -0.002 0.000 0.206 165 L C 2.926 179.338 176.870 -0.764 0.000 1.087 165 L CA 1.980 56.458 54.840 -0.605 0.000 0.767 165 L CB -0.457 41.106 42.059 -0.826 0.000 0.917 165 L HN 0.180 nan 8.230 nan 0.000 0.441 166 A N -1.077 121.005 122.820 -1.229 0.000 1.897 166 A HA -0.046 4.272 4.320 -0.002 0.000 0.215 166 A C 1.741 178.676 177.584 -1.082 0.000 1.181 166 A CA 1.916 52.910 52.037 -1.739 0.000 0.620 166 A CB -0.630 16.813 19.000 -2.595 0.000 0.821 166 A HN 0.540 nan 8.150 nan 0.000 0.443 167 F N -1.016 118.760 119.950 -0.290 0.000 2.817 167 F HA 0.283 4.809 4.527 -0.003 0.000 0.333 167 F C 0.497 176.244 175.800 -0.088 0.000 1.085 167 F CA -0.505 57.405 58.000 -0.149 0.000 1.170 167 F CB 0.602 39.533 39.000 -0.116 0.000 1.066 167 F HN 0.023 nan 8.300 nan 0.000 0.564 168 E N 0.659 120.865 120.200 0.010 0.000 2.231 168 E HA 0.158 4.507 4.350 -0.002 0.000 0.277 168 E C -0.543 176.071 176.600 0.024 0.000 0.999 168 E CA -0.466 55.952 56.400 0.031 0.000 0.827 168 E CB 1.475 31.176 29.700 0.002 0.000 1.101 168 E HN 0.137 nan 8.360 nan 0.000 0.393 169 H N 0.000 119.060 119.070 -0.017 0.000 2.539 169 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 169 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 169 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 169 H HN 0.000 nan 8.280 nan 0.000 0.496