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 1jyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYEIKQEEK RTVAGFHLVG PWEQTVKKGF EQLMMWVDSK NIVPKEWVAV DATA SEQUENCE YYDNPDETPA EKLRCDTVVT VPGYFTLPEN SEGVILTEIT GGQYAVAVAR DATA SEQUENCE VVGDDFAKPW YQFFNSLLQD SAYEMLPKPC FEVYLNNGAE DGYWDIEMYV DATA SEQUENCE AVQPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 N N 1.171 119.827 118.700 -0.074 0.000 2.503 2 N HA 0.674 5.415 4.740 0.001 0.000 0.267 2 N C -1.467 173.960 175.510 -0.137 0.000 1.214 2 N CA 0.284 53.240 53.050 -0.156 0.000 0.959 2 N CB 0.618 39.003 38.487 -0.170 0.000 1.142 2 N HN 0.739 nan 8.380 nan 0.000 0.455 3 Y N -2.477 117.728 120.300 -0.159 0.000 2.702 3 Y HA 0.486 5.036 4.550 0.001 0.000 0.336 3 Y C -1.293 174.544 175.900 -0.106 0.000 1.203 3 Y CA -1.250 56.732 58.100 -0.195 0.000 1.072 3 Y CB 0.926 39.300 38.460 -0.144 0.000 1.327 3 Y HN 0.596 nan 8.280 nan 0.000 0.456 4 E N 1.692 121.945 120.200 0.089 0.000 2.408 4 E HA 0.602 4.953 4.350 0.001 0.000 0.275 4 E C -1.670 174.969 176.600 0.065 0.000 0.935 4 E CA -1.140 55.275 56.400 0.025 0.000 0.775 4 E CB 2.643 32.314 29.700 -0.049 0.000 1.277 4 E HN 0.529 nan 8.360 nan 0.000 0.455 5 I N 1.807 122.367 120.570 -0.015 0.000 2.365 5 I HA 0.317 4.488 4.170 0.001 0.000 0.291 5 I C -0.032 176.080 176.117 -0.007 0.000 1.004 5 I CA -0.462 60.787 61.300 -0.085 0.000 1.311 5 I CB 0.459 38.237 38.000 -0.369 0.000 1.401 5 I HN 0.550 nan 8.210 nan 0.000 0.491 6 K N 4.309 124.744 120.400 0.059 0.000 2.371 6 K HA 0.398 4.719 4.320 0.001 0.000 0.251 6 K C -0.644 176.058 176.600 0.170 0.000 0.934 6 K CA -0.983 55.368 56.287 0.106 0.000 0.798 6 K CB 2.224 34.794 32.500 0.117 0.000 1.204 6 K HN 0.275 nan 8.250 nan 0.000 0.427 7 Q N 2.786 122.675 119.800 0.148 0.000 2.377 7 Q HA 0.079 4.419 4.340 0.001 0.000 0.249 7 Q C -0.894 175.217 176.000 0.185 0.000 1.005 7 Q CA 0.191 56.093 55.803 0.166 0.000 0.912 7 Q CB 0.605 29.416 28.738 0.121 0.000 1.223 7 Q HN 0.287 nan 8.270 nan 0.000 0.459 8 E N 2.881 123.238 120.200 0.260 0.000 2.242 8 E HA 0.253 4.603 4.350 0.001 0.000 0.275 8 E C -0.532 176.168 176.600 0.166 0.000 1.002 8 E CA -0.428 56.101 56.400 0.214 0.000 0.841 8 E CB 1.267 31.104 29.700 0.228 0.000 1.109 8 E HN 0.652 nan 8.360 nan 0.000 0.394 9 E N 1.304 121.562 120.200 0.096 0.000 2.312 9 E HA 0.128 4.478 4.350 0.001 0.000 0.259 9 E C 0.129 176.752 176.600 0.038 0.000 1.122 9 E CA -0.585 55.855 56.400 0.068 0.000 0.922 9 E CB 1.013 30.738 29.700 0.042 0.000 1.109 9 E HN 0.333 nan 8.360 nan 0.000 0.442 10 K N 1.102 121.518 120.400 0.027 0.000 2.336 10 K HA 0.162 4.482 4.320 0.001 0.000 0.262 10 K C -0.260 176.294 176.600 -0.076 0.000 0.992 10 K CA 0.135 56.416 56.287 -0.010 0.000 0.927 10 K CB 0.646 33.145 32.500 -0.001 0.000 0.956 10 K HN 0.320 nan 8.250 nan 0.000 0.495 11 R N 0.776 121.192 120.500 -0.140 0.000 2.534 11 R HA 0.232 4.573 4.340 0.001 0.000 0.301 11 R C -0.976 175.216 176.300 -0.180 0.000 0.961 11 R CA -0.729 55.253 56.100 -0.196 0.000 0.871 11 R CB 2.391 32.495 30.300 -0.327 0.000 1.170 11 R HN 0.633 nan 8.270 nan 0.000 0.446 12 T N 3.073 117.525 114.554 -0.171 0.000 2.771 12 T HA 0.346 4.696 4.350 0.001 0.000 0.291 12 T C -0.217 174.354 174.700 -0.215 0.000 0.954 12 T CA -0.548 61.458 62.100 -0.158 0.000 1.045 12 T CB 0.921 69.712 68.868 -0.130 0.000 0.917 12 T HN 0.391 nan 8.240 nan 0.000 0.484 13 V N 0.612 120.404 119.914 -0.203 0.000 2.823 13 V HA 1.026 5.146 4.120 0.001 0.000 0.312 13 V C -0.548 175.412 176.094 -0.223 0.000 1.072 13 V CA -1.363 60.796 62.300 -0.234 0.000 0.937 13 V CB 1.591 33.281 31.823 -0.223 0.000 1.013 13 V HN 0.984 nan 8.190 nan 0.000 0.430 14 A N 2.112 124.778 122.820 -0.256 0.000 2.393 14 A HA 1.084 5.404 4.320 0.001 0.000 0.306 14 A C 0.263 177.658 177.584 -0.315 0.000 1.050 14 A CA 0.125 52.005 52.037 -0.262 0.000 0.724 14 A CB 1.486 20.383 19.000 -0.171 0.000 1.248 14 A HN 2.441 nan 8.150 nan 0.000 0.424 15 G N 0.265 108.741 108.800 -0.540 0.000 2.566 15 G HA2 0.454 4.415 3.960 0.001 0.000 0.138 15 G HA3 0.454 4.415 3.960 0.001 0.000 0.138 15 G C -1.539 172.789 174.900 -0.953 0.000 1.133 15 G CA -0.472 44.239 45.100 -0.649 0.000 1.037 15 G HN 0.736 nan 8.290 nan 0.000 0.491 16 F N 0.958 120.783 119.950 -0.208 0.000 2.551 16 F HA 0.609 5.136 4.527 0.001 0.000 0.316 16 F C 0.067 175.809 175.800 -0.096 0.000 1.089 16 F CA -0.786 57.120 58.000 -0.157 0.000 0.915 16 F CB 2.281 41.188 39.000 -0.155 0.000 1.186 16 F HN 0.490 nan 8.300 nan 0.000 0.456 17 H N 3.825 122.906 119.070 0.019 0.000 2.476 17 H HA 0.673 5.229 4.556 0.001 0.000 0.328 17 H C -1.740 173.599 175.328 0.018 0.000 1.073 17 H CA -0.559 55.479 56.048 -0.017 0.000 1.229 17 H CB 1.285 31.005 29.762 -0.070 0.000 1.432 17 H HN 0.570 nan 8.280 nan 0.000 0.477 18 L N 5.043 126.049 121.223 -0.363 0.000 2.381 18 L HA 0.356 4.696 4.340 0.001 0.000 0.268 18 L C -0.613 176.127 176.870 -0.217 0.000 0.997 18 L CA -0.826 53.899 54.840 -0.191 0.000 0.818 18 L CB 2.156 44.165 42.059 -0.084 0.000 1.310 18 L HN 0.313 nan 8.230 nan 0.000 0.416 19 V N 1.445 121.316 119.914 -0.072 0.000 2.495 19 V HA 1.007 5.128 4.120 0.001 0.000 0.298 19 V C 0.352 176.461 176.094 0.026 0.000 1.031 19 V CA -0.038 62.256 62.300 -0.011 0.000 0.871 19 V CB 1.010 32.844 31.823 0.018 0.000 0.988 19 V HN 0.996 nan 8.190 nan 0.000 0.432 20 G N 5.634 114.459 108.800 0.040 0.000 2.353 20 G HA2 0.115 4.076 3.960 0.001 0.000 0.424 20 G HA3 0.115 4.076 3.960 0.001 0.000 0.424 20 G C -3.382 171.526 174.900 0.013 0.000 1.320 20 G CA -0.848 44.262 45.100 0.017 0.000 0.995 20 G HN 0.574 nan 8.290 nan 0.000 0.580 21 P HA 0.052 nan 4.420 nan 0.000 0.264 21 P C 0.427 177.807 177.300 0.133 0.000 1.193 21 P CA 0.084 63.158 63.100 -0.044 0.000 0.763 21 P CB 0.411 32.098 31.700 -0.022 0.000 0.810 22 W N 2.329 123.656 121.300 0.046 0.000 2.421 22 W HA -0.057 4.603 4.660 0.000 0.000 0.270 22 W C 1.643 178.190 176.519 0.047 0.000 1.233 22 W CA 0.682 58.067 57.345 0.067 0.000 1.226 22 W CB -1.553 27.982 29.460 0.125 0.000 1.121 22 W HN 0.445 nan 8.180 nan 0.000 0.579 23 E N -0.157 120.181 120.200 0.230 0.000 2.333 23 E HA -0.200 4.150 4.350 0.001 0.000 0.198 23 E C 1.811 178.468 176.600 0.096 0.000 1.007 23 E CA 1.333 57.815 56.400 0.137 0.000 0.845 23 E CB -0.019 29.736 29.700 0.091 0.000 0.766 23 E HN 0.223 nan 8.360 nan 0.000 0.507 24 Q N -2.195 117.667 119.800 0.103 0.000 2.532 24 Q HA 0.074 4.415 4.340 0.001 0.000 0.247 24 Q C 2.111 178.147 176.000 0.061 0.000 0.872 24 Q CA 1.324 57.165 55.803 0.064 0.000 0.963 24 Q CB 0.000 28.765 28.738 0.045 0.000 1.159 24 Q HN 0.372 nan 8.270 nan 0.000 0.598 25 T N -1.492 113.121 114.554 0.098 0.000 2.746 25 T HA -0.098 4.252 4.350 0.001 0.000 0.267 25 T C 1.868 176.579 174.700 0.019 0.000 1.039 25 T CA 1.378 63.517 62.100 0.065 0.000 1.142 25 T CB -0.693 68.244 68.868 0.116 0.000 0.866 25 T HN 0.009 nan 8.240 nan 0.000 0.444 26 V N 2.172 122.117 119.914 0.053 0.000 2.255 26 V HA -0.178 3.942 4.120 0.001 0.000 0.247 26 V C 2.855 178.990 176.094 0.068 0.000 1.051 26 V CA 2.269 64.578 62.300 0.014 0.000 1.018 26 V CB -0.782 31.081 31.823 0.067 0.000 0.641 26 V HN 0.556 nan 8.190 nan 0.000 0.445 27 K N 0.370 120.797 120.400 0.045 0.000 2.032 27 K HA -0.274 4.047 4.320 0.001 0.000 0.209 27 K C 2.317 178.935 176.600 0.029 0.000 1.048 27 K CA 2.123 58.427 56.287 0.028 0.000 0.927 27 K CB -0.219 32.273 32.500 -0.014 0.000 0.712 27 K HN 0.408 nan 8.250 nan 0.000 0.441 28 K N -0.267 120.130 120.400 -0.005 0.000 2.032 28 K HA -0.132 4.189 4.320 0.001 0.000 0.209 28 K C 2.078 178.622 176.600 -0.093 0.000 1.048 28 K CA 1.796 58.057 56.287 -0.044 0.000 0.927 28 K CB -0.453 32.017 32.500 -0.049 0.000 0.712 28 K HN 0.320 nan 8.250 nan 0.000 0.441 29 G N 0.199 108.927 108.800 -0.118 0.000 2.418 29 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 29 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 29 G C 1.310 176.115 174.900 -0.158 0.000 1.158 29 G CA 0.715 45.695 45.100 -0.200 0.000 0.771 29 G HN 0.319 nan 8.290 nan 0.000 0.545 30 F N 1.088 121.028 119.950 -0.017 0.000 2.293 30 F HA 0.040 4.567 4.527 0.001 0.000 0.300 30 F C 2.786 178.611 175.800 0.042 0.000 1.086 30 F CA 1.195 59.218 58.000 0.038 0.000 1.375 30 F CB 0.127 39.085 39.000 -0.070 0.000 1.045 30 F HN 0.217 nan 8.300 nan 0.000 0.516 31 E N -0.136 120.144 120.200 0.133 0.000 2.072 31 E HA -0.236 4.114 4.350 0.001 0.000 0.191 31 E C 2.094 178.720 176.600 0.044 0.000 0.985 31 E CA 1.125 57.568 56.400 0.071 0.000 0.801 31 E CB -0.271 29.436 29.700 0.012 0.000 0.750 31 E HN 0.537 nan 8.360 nan 0.000 0.452 32 Q N 0.395 120.136 119.800 -0.099 0.000 2.084 32 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 32 Q C 2.313 178.348 176.000 0.058 0.000 0.978 32 Q CA 0.846 56.486 55.803 -0.273 0.000 0.844 32 Q CB -0.094 28.059 28.738 -0.974 0.000 0.898 32 Q HN 0.166 nan 8.270 nan 0.000 0.426 33 L N 0.343 121.720 121.223 0.256 0.000 2.017 33 L HA -0.185 4.156 4.340 0.001 0.000 0.208 33 L C 2.104 179.339 176.870 0.608 0.000 1.073 33 L CA 1.767 56.974 54.840 0.612 0.000 0.745 33 L CB -0.303 42.083 42.059 0.545 0.000 0.894 33 L HN 0.246 nan 8.230 nan 0.000 0.432 34 M N -1.707 118.206 119.600 0.522 0.000 2.117 34 M HA -0.262 4.219 4.480 0.001 0.000 0.262 34 M C 2.274 178.769 176.300 0.326 0.000 1.065 34 M CA 1.995 57.573 55.300 0.463 0.000 1.114 34 M CB -0.357 32.396 32.600 0.254 0.000 1.361 34 M HN 0.321 nan 8.290 nan 0.000 0.408 35 M N -1.506 118.255 119.600 0.269 0.000 2.117 35 M HA -0.230 4.250 4.480 0.001 0.000 0.262 35 M C 2.098 178.565 176.300 0.278 0.000 1.065 35 M CA 1.752 57.181 55.300 0.216 0.000 1.114 35 M CB -0.594 32.105 32.600 0.163 0.000 1.361 35 M HN 0.446 nan 8.290 nan 0.000 0.408 36 W N 0.741 122.160 121.300 0.198 0.000 2.379 36 W HA -0.134 4.526 4.660 0.001 0.000 0.307 36 W C 1.992 178.604 176.519 0.155 0.000 1.200 36 W CA 1.294 58.758 57.345 0.197 0.000 1.297 36 W CB -0.618 29.015 29.460 0.289 0.000 1.140 36 W HN -0.147 nan 8.180 nan 0.000 0.507 37 V N 1.424 121.395 119.914 0.095 0.000 2.287 37 V HA -0.350 3.771 4.120 0.001 0.000 0.248 37 V C 2.154 178.185 176.094 -0.106 0.000 1.053 37 V CA 2.484 64.693 62.300 -0.150 0.000 1.027 37 V CB -0.946 30.936 31.823 0.098 0.000 0.646 37 V HN 0.118 nan 8.190 nan 0.000 0.447 38 D N 0.264 120.689 120.400 0.041 0.000 2.097 38 D HA -0.122 4.518 4.640 0.001 0.000 0.197 38 D C 2.436 178.724 176.300 -0.020 0.000 0.984 38 D CA 1.814 55.833 54.000 0.032 0.000 0.826 38 D CB -0.418 40.427 40.800 0.076 0.000 0.973 38 D HN 0.602 nan 8.370 nan 0.000 0.460 39 S N 0.408 116.097 115.700 -0.019 0.000 2.400 39 S HA -0.118 4.352 4.470 0.001 0.000 0.232 39 S C 1.544 176.092 174.600 -0.087 0.000 1.025 39 S CA 0.862 59.048 58.200 -0.022 0.000 0.993 39 S CB -0.058 63.165 63.200 0.039 0.000 0.808 39 S HN 0.032 nan 8.310 nan 0.000 0.478 40 K N 1.239 121.509 120.400 -0.216 0.000 2.358 40 K HA 0.258 4.578 4.320 0.001 0.000 0.197 40 K C -0.077 176.417 176.600 -0.177 0.000 1.025 40 K CA 0.133 56.273 56.287 -0.245 0.000 1.104 40 K CB -0.699 31.504 32.500 -0.495 0.000 0.855 40 K HN 0.604 nan 8.250 nan 0.000 0.531 41 N N 1.098 119.720 118.700 -0.131 0.000 2.740 41 N HA -0.187 4.553 4.740 0.001 0.000 0.248 41 N C -0.748 174.713 175.510 -0.081 0.000 1.062 41 N CA 0.156 53.162 53.050 -0.074 0.000 0.704 41 N CB -1.330 37.131 38.487 -0.044 0.000 0.968 41 N HN 0.251 nan 8.380 nan 0.000 0.547 42 I N 0.504 120.987 120.570 -0.145 0.000 2.575 42 I HA 0.125 4.296 4.170 0.001 0.000 0.285 42 I C 0.672 176.739 176.117 -0.083 0.000 1.085 42 I CA -0.489 60.731 61.300 -0.133 0.000 1.403 42 I CB 1.002 38.825 38.000 -0.294 0.000 1.409 42 I HN -0.151 nan 8.210 nan 0.000 0.557 43 V N 7.711 127.593 119.914 -0.053 0.000 2.259 43 V HA 0.239 4.360 4.120 0.001 0.000 0.267 43 V C -1.798 174.239 176.094 -0.095 0.000 1.051 43 V CA -1.383 60.897 62.300 -0.033 0.000 0.830 43 V CB 0.410 32.237 31.823 0.006 0.000 1.080 43 V HN 0.641 nan 8.190 nan 0.000 0.467 44 P HA 0.316 nan 4.420 nan 0.000 0.275 44 P C 0.204 177.408 177.300 -0.159 0.000 1.228 44 P CA -0.385 62.544 63.100 -0.285 0.000 0.786 44 P CB 1.786 33.116 31.700 -0.617 0.000 0.927 45 K N 0.682 120.982 120.400 -0.166 0.000 2.211 45 K HA 0.082 4.403 4.320 0.001 0.000 0.201 45 K C 0.436 177.018 176.600 -0.029 0.000 1.052 45 K CA 0.868 57.110 56.287 -0.075 0.000 0.973 45 K CB 0.409 32.857 32.500 -0.087 0.000 0.766 45 K HN 0.593 nan 8.250 nan 0.000 0.466 46 E N -0.860 119.287 120.200 -0.088 0.000 2.392 46 E HA 0.214 4.564 4.350 0.001 0.000 0.279 46 E C -1.668 174.915 176.600 -0.029 0.000 0.964 46 E CA -0.675 55.746 56.400 0.035 0.000 0.777 46 E CB 1.407 31.136 29.700 0.048 0.000 1.249 46 E HN -0.034 nan 8.360 nan 0.000 0.449 47 W N 1.581 122.996 121.300 0.193 0.000 2.376 47 W HA 0.528 5.188 4.660 0.000 0.000 0.312 47 W C -0.813 175.962 176.519 0.427 0.000 1.060 47 W CA -0.360 57.163 57.345 0.296 0.000 1.221 47 W CB 1.391 31.010 29.460 0.264 0.000 1.281 47 W HN 0.136 nan 8.180 nan 0.000 0.456 48 V N 2.882 123.145 119.914 0.582 0.000 2.876 48 V HA 0.845 4.965 4.120 0.001 0.000 0.312 48 V C -0.390 176.007 176.094 0.505 0.000 1.085 48 V CA -1.373 61.224 62.300 0.494 0.000 0.945 48 V CB 1.688 33.610 31.823 0.166 0.000 1.017 48 V HN 0.535 nan 8.190 nan 0.000 0.428 49 A N 3.233 126.340 122.820 0.479 0.000 2.304 49 A HA 0.857 5.177 4.320 0.001 0.000 0.314 49 A C -0.915 176.545 177.584 -0.207 0.000 1.187 49 A CA -0.524 51.581 52.037 0.113 0.000 0.810 49 A CB 1.380 20.562 19.000 0.304 0.000 1.183 49 A HN 0.707 nan 8.150 nan 0.000 0.487 50 V N 2.883 122.539 119.914 -0.429 0.000 2.459 50 V HA 0.413 4.533 4.120 0.001 0.000 0.295 50 V C -1.143 174.488 176.094 -0.771 0.000 1.029 50 V CA -0.390 61.657 62.300 -0.422 0.000 0.874 50 V CB 0.910 32.537 31.823 -0.326 0.000 0.985 50 V HN 0.757 nan 8.190 nan 0.000 0.438 51 Y N 3.497 123.590 120.300 -0.346 0.000 2.335 51 Y HA 0.469 5.019 4.550 0.001 0.000 0.338 51 Y C 0.086 175.840 175.900 -0.244 0.000 0.977 51 Y CA -0.548 57.356 58.100 -0.326 0.000 1.114 51 Y CB 1.339 39.536 38.460 -0.438 0.000 1.182 51 Y HN 0.587 nan 8.280 nan 0.000 0.463 52 Y N -0.207 120.261 120.300 0.279 0.000 2.449 52 Y HA 0.205 4.755 4.550 0.001 0.000 0.254 52 Y C 0.054 176.088 175.900 0.223 0.000 1.140 52 Y CA -0.174 58.061 58.100 0.225 0.000 1.272 52 Y CB 0.718 39.288 38.460 0.183 0.000 1.114 52 Y HN 0.490 nan 8.280 nan 0.000 0.525 53 D N -0.970 119.694 120.400 0.440 0.000 2.552 53 D HA 0.084 4.725 4.640 0.001 0.000 0.239 53 D C -1.295 175.118 176.300 0.188 0.000 1.139 53 D CA -0.733 53.416 54.000 0.248 0.000 0.914 53 D CB 1.532 42.432 40.800 0.165 0.000 1.461 53 D HN -0.140 nan 8.370 nan 0.000 0.462 54 N N 1.720 120.432 118.700 0.020 0.000 2.439 54 N HA 0.152 4.893 4.740 0.001 0.000 0.249 54 N C -1.779 173.645 175.510 -0.143 0.000 1.003 54 N CA -1.842 51.172 53.050 -0.059 0.000 0.942 54 N CB 1.586 40.008 38.487 -0.109 0.000 1.115 54 N HN 0.039 nan 8.380 nan 0.000 0.505 55 P HA -0.051 nan 4.420 nan 0.000 0.234 55 P C 0.190 177.381 177.300 -0.181 0.000 1.167 55 P CA 0.802 63.700 63.100 -0.337 0.000 0.763 55 P CB 0.523 31.966 31.700 -0.427 0.000 0.835 56 D N -0.543 119.783 120.400 -0.125 0.000 2.349 56 D HA -0.004 4.636 4.640 0.001 0.000 0.214 56 D C 1.562 177.802 176.300 -0.101 0.000 1.063 56 D CA 0.526 54.464 54.000 -0.103 0.000 0.847 56 D CB 0.311 41.045 40.800 -0.110 0.000 0.933 56 D HN 0.191 nan 8.370 nan 0.000 0.513 57 E N -1.469 118.667 120.200 -0.107 0.000 2.406 57 E HA 0.121 4.472 4.350 0.001 0.000 0.204 57 E C 0.049 176.598 176.600 -0.084 0.000 0.820 57 E CA 0.139 56.486 56.400 -0.088 0.000 1.136 57 E CB 0.562 30.213 29.700 -0.082 0.000 1.129 57 E HN -0.049 nan 8.360 nan 0.000 0.530 58 T N 4.038 118.532 114.554 -0.100 0.000 2.832 58 T HA 0.232 4.582 4.350 0.001 0.000 0.296 58 T C -2.494 172.135 174.700 -0.118 0.000 0.968 58 T CA -1.262 60.783 62.100 -0.092 0.000 1.107 58 T CB 1.119 69.937 68.868 -0.083 0.000 0.916 58 T HN -0.123 nan 8.240 nan 0.000 0.517 59 P HA 0.122 nan 4.420 nan 0.000 0.265 59 P C 0.525 177.752 177.300 -0.122 0.000 1.193 59 P CA -0.130 62.915 63.100 -0.091 0.000 0.765 59 P CB 0.411 32.074 31.700 -0.061 0.000 0.823 60 A N 3.842 126.581 122.820 -0.135 0.000 1.948 60 A HA -0.268 4.053 4.320 0.001 0.000 0.220 60 A C 1.788 179.298 177.584 -0.124 0.000 1.177 60 A CA 1.729 53.664 52.037 -0.169 0.000 0.636 60 A CB -1.039 17.881 19.000 -0.134 0.000 0.815 60 A HN 0.662 nan 8.150 nan 0.000 0.449 61 E N -0.511 119.643 120.200 -0.077 0.000 2.265 61 E HA -0.160 4.191 4.350 0.001 0.000 0.196 61 E C 1.391 177.968 176.600 -0.038 0.000 0.996 61 E CA 1.176 57.548 56.400 -0.047 0.000 0.832 61 E CB -0.097 29.584 29.700 -0.033 0.000 0.756 61 E HN 0.626 nan 8.360 nan 0.000 0.491 62 K N 0.194 120.564 120.400 -0.050 0.000 2.358 62 K HA 0.180 4.501 4.320 0.001 0.000 0.197 62 K C 0.236 176.826 176.600 -0.017 0.000 1.025 62 K CA -0.199 56.073 56.287 -0.026 0.000 1.104 62 K CB 0.527 33.013 32.500 -0.023 0.000 0.855 62 K HN 0.017 nan 8.250 nan 0.000 0.531 63 L N 2.084 123.264 121.223 -0.072 0.000 2.485 63 L HA 0.061 4.402 4.340 0.001 0.000 0.275 63 L C 0.176 177.145 176.870 0.166 0.000 1.207 63 L CA 0.362 55.169 54.840 -0.055 0.000 0.855 63 L CB 0.263 42.046 42.059 -0.461 0.000 1.114 63 L HN 0.041 nan 8.230 nan 0.000 0.485 64 R N 2.257 122.972 120.500 0.357 0.000 2.686 64 R HA 0.677 5.017 4.340 0.001 0.000 0.286 64 R C -1.142 175.441 176.300 0.472 0.000 0.969 64 R CA -0.569 55.699 56.100 0.279 0.000 0.898 64 R CB 1.968 32.361 30.300 0.153 0.000 1.183 64 R HN 0.839 nan 8.270 nan 0.000 0.456 65 C N -0.857 118.526 119.300 0.137 0.000 3.170 65 C HA 0.627 5.088 4.460 0.001 0.000 0.319 65 C C -1.596 173.320 174.990 -0.123 0.000 1.260 65 C CA -1.021 57.977 59.018 -0.033 0.000 1.374 65 C CB 2.049 29.517 27.740 -0.453 0.000 1.739 65 C HN 0.694 nan 8.230 nan 0.000 0.479 66 D N 1.959 122.301 120.400 -0.098 0.000 2.362 66 D HA 0.636 5.276 4.640 0.001 0.000 0.247 66 D C -0.460 175.682 176.300 -0.264 0.000 1.050 66 D CA 0.235 54.183 54.000 -0.086 0.000 0.839 66 D CB 2.219 43.061 40.800 0.070 0.000 1.283 66 D HN 0.894 nan 8.370 nan 0.000 0.477 67 T N -0.914 113.445 114.554 -0.324 0.000 2.842 67 T HA 0.637 4.987 4.350 0.001 0.000 0.308 67 T C 0.145 174.662 174.700 -0.306 0.000 1.041 67 T CA -0.689 61.021 62.100 -0.650 0.000 0.964 67 T CB 0.380 68.571 68.868 -1.128 0.000 0.972 67 T HN 0.219 nan 8.240 nan 0.000 0.460 68 V N 0.325 120.147 119.914 -0.153 0.000 3.182 68 V HA 0.960 5.081 4.120 0.001 0.000 0.308 68 V C -0.411 175.654 176.094 -0.048 0.000 1.240 68 V CA -1.228 61.017 62.300 -0.091 0.000 1.063 68 V CB 1.556 33.290 31.823 -0.149 0.000 1.076 68 V HN 0.962 nan 8.190 nan 0.000 0.446 69 V N -2.190 117.615 119.914 -0.181 0.000 2.555 69 V HA 0.736 4.857 4.120 0.001 0.000 0.302 69 V C 0.033 175.940 176.094 -0.311 0.000 1.038 69 V CA -0.274 61.825 62.300 -0.336 0.000 0.887 69 V CB 1.130 32.606 31.823 -0.578 0.000 0.991 69 V HN 0.987 nan 8.190 nan 0.000 0.434 70 T N 4.602 118.986 114.554 -0.284 0.000 2.832 70 T HA 0.592 4.942 4.350 0.001 0.000 0.296 70 T C 0.119 174.628 174.700 -0.318 0.000 0.968 70 T CA -0.038 61.898 62.100 -0.274 0.000 1.107 70 T CB 1.024 69.765 68.868 -0.212 0.000 0.916 70 T HN 1.269 nan 8.240 nan 0.000 0.517 71 V N 1.845 121.540 119.914 -0.365 0.000 3.126 71 V HA 0.780 4.901 4.120 0.001 0.000 0.314 71 V C -2.932 172.970 176.094 -0.320 0.000 1.138 71 V CA -3.240 58.811 62.300 -0.415 0.000 1.034 71 V CB 1.284 32.616 31.823 -0.818 0.000 1.075 71 V HN 0.477 nan 8.190 nan 0.000 0.442 72 P HA 0.252 nan 4.420 nan 0.000 0.269 72 P C 1.032 178.067 177.300 -0.443 0.000 1.215 72 P CA 0.553 63.353 63.100 -0.500 0.000 0.780 72 P CB 0.749 31.839 31.700 -1.016 0.000 0.898 73 G N 1.108 109.709 108.800 -0.332 0.000 2.462 73 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 73 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 73 G C 0.727 175.593 174.900 -0.057 0.000 1.121 73 G CA 0.695 45.714 45.100 -0.135 0.000 0.758 73 G HN 0.679 nan 8.290 nan 0.000 0.559 74 Y N -1.492 118.855 120.300 0.077 0.000 2.461 74 Y HA 0.523 5.073 4.550 0.001 0.000 0.277 74 Y C 0.665 176.619 175.900 0.089 0.000 1.182 74 Y CA -2.810 55.328 58.100 0.064 0.000 1.276 74 Y CB -0.999 37.482 38.460 0.036 0.000 1.087 74 Y HN -0.019 nan 8.280 nan 0.000 0.519 75 F N 3.016 122.872 119.950 -0.158 0.000 2.604 75 F HA 0.145 4.672 4.527 0.001 0.000 0.393 75 F C 0.139 175.958 175.800 0.032 0.000 1.043 75 F CA 0.434 58.398 58.000 -0.059 0.000 1.227 75 F CB 0.582 39.508 39.000 -0.123 0.000 1.016 75 F HN 0.018 nan 8.300 nan 0.000 0.556 76 T N 8.638 122.799 114.554 -0.656 0.000 2.756 76 T HA 0.289 4.639 4.350 0.001 0.000 0.290 76 T C -0.525 173.654 174.700 -0.868 0.000 0.985 76 T CA -0.558 61.235 62.100 -0.510 0.000 0.955 76 T CB 0.743 69.455 68.868 -0.261 0.000 0.930 76 T HN 0.570 nan 8.240 nan 0.000 0.451 77 L N 6.997 127.931 121.223 -0.482 0.000 2.534 77 L HA 0.269 4.609 4.340 0.001 0.000 0.271 77 L C -2.096 174.705 176.870 -0.114 0.000 1.178 77 L CA -1.117 53.602 54.840 -0.201 0.000 0.907 77 L CB -0.112 41.979 42.059 0.053 0.000 1.164 77 L HN 0.392 nan 8.230 nan 0.000 0.482 78 P HA 0.083 nan 4.420 nan 0.000 0.269 78 P C -0.751 176.592 177.300 0.072 0.000 1.215 78 P CA -0.283 62.821 63.100 0.006 0.000 0.780 78 P CB 0.425 32.139 31.700 0.022 0.000 0.898 79 E N 1.586 121.808 120.200 0.036 0.000 2.422 79 E HA -0.013 4.337 4.350 0.001 0.000 0.260 79 E C 0.112 176.766 176.600 0.090 0.000 1.108 79 E CA -0.017 56.411 56.400 0.047 0.000 0.943 79 E CB -0.104 29.610 29.700 0.024 0.000 0.961 79 E HN 0.386 nan 8.360 nan 0.000 0.443 80 N N 0.944 119.693 118.700 0.082 0.000 2.696 80 N HA -0.157 4.584 4.740 0.001 0.000 0.256 80 N C -1.098 174.515 175.510 0.173 0.000 1.031 80 N CA 0.696 53.807 53.050 0.102 0.000 0.730 80 N CB -1.111 37.430 38.487 0.090 0.000 0.894 80 N HN 0.194 nan 8.380 nan 0.000 0.544 81 S N -0.047 115.751 115.700 0.164 0.000 2.383 81 S HA 0.060 4.531 4.470 0.001 0.000 0.227 81 S C 0.442 175.038 174.600 -0.007 0.000 1.261 81 S CA -0.777 57.537 58.200 0.189 0.000 1.262 81 S CB 0.375 63.745 63.200 0.283 0.000 0.992 81 S HN 0.421 nan 8.310 nan 0.000 0.491 82 E N 0.539 120.759 120.200 0.032 0.000 2.413 82 E HA 0.387 4.737 4.350 0.001 0.000 0.263 82 E C 1.102 177.691 176.600 -0.019 0.000 1.015 82 E CA 0.316 56.717 56.400 0.002 0.000 0.916 82 E CB 0.156 29.877 29.700 0.035 0.000 0.947 82 E HN 0.302 nan 8.360 nan 0.000 0.440 83 G N 1.805 110.580 108.800 -0.042 0.000 2.212 83 G HA2 -0.298 3.662 3.960 0.001 0.000 0.266 83 G HA3 -0.298 3.662 3.960 0.001 0.000 0.266 83 G C 0.210 174.975 174.900 -0.225 0.000 0.978 83 G CA 0.170 45.262 45.100 -0.013 0.000 0.632 83 G HN 0.516 nan 8.290 nan 0.000 0.537 84 V N 2.847 122.476 119.914 -0.475 0.000 2.461 84 V HA 0.556 4.677 4.120 0.001 0.000 0.275 84 V C 1.056 176.819 176.094 -0.552 0.000 1.047 84 V CA -0.175 61.590 62.300 -0.891 0.000 0.955 84 V CB 1.113 32.211 31.823 -1.208 0.000 0.988 84 V HN 0.566 nan 8.190 nan 0.000 0.471 85 I N 3.308 123.561 120.570 -0.529 0.000 2.577 85 I HA 0.733 4.904 4.170 0.001 0.000 0.300 85 I C -0.718 175.232 176.117 -0.279 0.000 0.990 85 I CA -0.648 60.464 61.300 -0.313 0.000 1.283 85 I CB 1.433 39.291 38.000 -0.235 0.000 1.411 85 I HN 0.461 nan 8.210 nan 0.000 0.515 86 L N 4.754 125.875 121.223 -0.170 0.000 2.446 86 L HA 0.648 4.988 4.340 0.001 0.000 0.268 86 L C -0.407 176.411 176.870 -0.087 0.000 0.975 86 L CA 0.473 55.249 54.840 -0.106 0.000 0.848 86 L CB 1.517 43.566 42.059 -0.016 0.000 1.225 86 L HN 1.008 nan 8.230 nan 0.000 0.410 87 T N 2.574 117.071 114.554 -0.094 0.000 2.598 87 T HA 0.625 4.976 4.350 0.001 0.000 0.289 87 T C -1.491 173.163 174.700 -0.077 0.000 1.056 87 T CA -0.401 61.655 62.100 -0.074 0.000 1.088 87 T CB 1.188 70.012 68.868 -0.073 0.000 1.519 87 T HN 0.623 nan 8.240 nan 0.000 0.488 88 E N 0.356 120.520 120.200 -0.060 0.000 2.343 88 E HA 0.557 4.907 4.350 0.001 0.000 0.270 88 E C -1.111 175.447 176.600 -0.069 0.000 0.895 88 E CA -0.736 55.620 56.400 -0.072 0.000 0.767 88 E CB 2.502 32.175 29.700 -0.045 0.000 1.248 88 E HN 0.442 nan 8.360 nan 0.000 0.440 89 I N 2.079 122.570 120.570 -0.131 0.000 2.339 89 I HA 0.154 4.324 4.170 0.001 0.000 0.290 89 I C 0.672 176.755 176.117 -0.057 0.000 0.994 89 I CA -0.635 60.575 61.300 -0.151 0.000 1.191 89 I CB 1.576 39.309 38.000 -0.445 0.000 1.343 89 I HN 0.579 nan 8.210 nan 0.000 0.458 90 T N 2.705 117.296 114.554 0.062 0.000 2.855 90 T HA 0.324 4.674 4.350 0.001 0.000 0.314 90 T C 0.592 175.419 174.700 0.211 0.000 1.077 90 T CA -0.570 61.600 62.100 0.117 0.000 1.095 90 T CB 1.226 70.175 68.868 0.135 0.000 0.987 90 T HN 0.678 nan 8.240 nan 0.000 0.546 91 G N -0.603 108.306 108.800 0.181 0.000 2.543 91 G HA2 0.681 4.642 3.960 0.001 0.000 0.290 91 G HA3 0.681 4.642 3.960 0.001 0.000 0.290 91 G C 0.270 175.348 174.900 0.296 0.000 1.310 91 G CA -0.440 44.809 45.100 0.247 0.000 1.025 91 G HN 1.614 nan 8.290 nan 0.000 0.502 92 G N -1.847 107.126 108.800 0.289 0.000 2.346 92 G HA2 0.167 4.128 3.960 0.001 0.000 0.294 92 G HA3 0.167 4.128 3.960 0.001 0.000 0.294 92 G C -0.887 174.121 174.900 0.181 0.000 1.294 92 G CA -0.831 44.364 45.100 0.158 0.000 0.962 92 G HN 0.719 nan 8.290 nan 0.000 0.508 93 Q N -0.462 119.358 119.800 0.033 0.000 2.288 93 Q HA 0.597 4.937 4.340 0.001 0.000 0.254 93 Q C -1.362 174.575 176.000 -0.104 0.000 0.932 93 Q CA 0.072 55.910 55.803 0.057 0.000 0.902 93 Q CB 1.392 30.166 28.738 0.059 0.000 1.203 93 Q HN 0.459 nan 8.270 nan 0.000 0.415 94 Y N -0.229 120.127 120.300 0.093 0.000 2.457 94 Y HA 0.483 5.033 4.550 0.001 0.000 0.343 94 Y C -0.269 175.644 175.900 0.022 0.000 0.994 94 Y CA -0.987 57.173 58.100 0.099 0.000 1.031 94 Y CB 1.847 40.451 38.460 0.239 0.000 1.246 94 Y HN 0.678 nan 8.280 nan 0.000 0.449 95 A N 2.499 125.399 122.820 0.133 0.000 2.363 95 A HA 0.692 5.013 4.320 0.001 0.000 0.270 95 A C -0.984 176.714 177.584 0.190 0.000 1.121 95 A CA -0.403 51.701 52.037 0.112 0.000 0.800 95 A CB 0.207 19.182 19.000 -0.042 0.000 1.052 95 A HN 0.504 nan 8.150 nan 0.000 0.493 96 V N 1.476 121.414 119.914 0.039 0.000 2.588 96 V HA 0.737 4.857 4.120 0.001 0.000 0.304 96 V C 0.271 176.122 176.094 -0.406 0.000 1.042 96 V CA -0.125 61.997 62.300 -0.296 0.000 0.877 96 V CB 1.359 32.911 31.823 -0.451 0.000 0.996 96 V HN 1.287 nan 8.190 nan 0.000 0.425 97 A N 4.106 126.484 122.820 -0.737 0.000 2.435 97 A HA 0.952 5.272 4.320 0.001 0.000 0.304 97 A C -1.177 176.042 177.584 -0.609 0.000 1.064 97 A CA -0.625 50.914 52.037 -0.829 0.000 0.727 97 A CB 2.096 20.123 19.000 -1.621 0.000 1.284 97 A HN 0.668 nan 8.150 nan 0.000 0.415 98 V N 0.643 120.297 119.914 -0.434 0.000 2.604 98 V HA 0.854 4.974 4.120 0.001 0.000 0.305 98 V C 0.273 176.199 176.094 -0.280 0.000 1.043 98 V CA 0.084 62.194 62.300 -0.316 0.000 0.888 98 V CB 1.348 33.040 31.823 -0.218 0.000 0.995 98 V HN 1.563 nan 8.190 nan 0.000 0.429 99 A N 4.307 126.981 122.820 -0.244 0.000 2.587 99 A HA 0.912 5.232 4.320 0.001 0.000 0.293 99 A C -0.926 176.578 177.584 -0.133 0.000 1.087 99 A CA -0.884 51.031 52.037 -0.202 0.000 0.692 99 A CB 1.927 20.779 19.000 -0.248 0.000 1.291 99 A HN 0.804 nan 8.150 nan 0.000 0.407 100 R N 0.926 121.357 120.500 -0.115 0.000 2.387 100 R HA 0.635 4.976 4.340 0.001 0.000 0.314 100 R C -1.839 174.413 176.300 -0.081 0.000 0.958 100 R CA -0.316 55.745 56.100 -0.066 0.000 0.846 100 R CB 1.476 31.710 30.300 -0.110 0.000 1.147 100 R HN 0.482 nan 8.270 nan 0.000 0.447 101 V N 5.689 125.573 119.914 -0.049 0.000 2.347 101 V HA 0.308 4.428 4.120 0.001 0.000 0.280 101 V C -0.480 175.588 176.094 -0.043 0.000 1.021 101 V CA -0.672 61.526 62.300 -0.169 0.000 0.847 101 V CB 1.595 33.110 31.823 -0.514 0.000 0.990 101 V HN 0.526 nan 8.190 nan 0.000 0.444 102 V N 5.428 125.312 119.914 -0.050 0.000 2.313 102 V HA 0.926 5.047 4.120 0.001 0.000 0.278 102 V C 0.694 176.788 176.094 0.000 0.000 1.017 102 V CA 0.731 63.045 62.300 0.025 0.000 0.823 102 V CB 0.443 32.272 31.823 0.009 0.000 1.010 102 V HN 1.239 nan 8.190 nan 0.000 0.443 103 G N 4.482 113.310 108.800 0.047 0.000 2.341 103 G HA2 -0.099 3.862 3.960 0.001 0.000 0.196 103 G HA3 -0.099 3.862 3.960 0.001 0.000 0.196 103 G C -0.328 174.613 174.900 0.069 0.000 1.231 103 G CA 0.016 45.148 45.100 0.054 0.000 1.155 103 G HN 0.459 nan 8.290 nan 0.000 0.529 104 D N 0.496 120.949 120.400 0.088 0.000 2.479 104 D HA 0.166 4.806 4.640 0.001 0.000 0.218 104 D C -0.187 176.234 176.300 0.202 0.000 1.177 104 D CA -0.042 54.090 54.000 0.220 0.000 0.830 104 D CB 0.734 41.659 40.800 0.208 0.000 1.014 104 D HN 0.262 nan 8.370 nan 0.000 0.503 105 D N 0.300 120.700 120.400 0.001 0.000 2.558 105 D HA 0.042 4.682 4.640 0.001 0.000 0.221 105 D C 0.562 176.811 176.300 -0.084 0.000 1.143 105 D CA -0.431 53.571 54.000 0.004 0.000 1.010 105 D CB -0.322 40.462 40.800 -0.026 0.000 1.068 105 D HN -0.036 nan 8.370 nan 0.000 0.511 106 F N 0.931 120.884 119.950 0.005 0.000 2.710 106 F HA 0.106 4.634 4.527 0.001 0.000 0.298 106 F C 2.327 178.156 175.800 0.047 0.000 1.137 106 F CA 0.201 58.216 58.000 0.025 0.000 1.444 106 F CB 0.018 39.053 39.000 0.059 0.000 1.111 106 F HN 0.389 nan 8.300 nan 0.000 0.580 107 A N -0.141 122.746 122.820 0.111 0.000 1.975 107 A HA -0.103 4.217 4.320 0.001 0.000 0.215 107 A C 2.270 179.633 177.584 -0.369 0.000 1.170 107 A CA 0.970 52.932 52.037 -0.125 0.000 0.656 107 A CB -0.473 18.337 19.000 -0.316 0.000 0.821 107 A HN 0.276 nan 8.150 nan 0.000 0.449 108 K N 0.305 120.566 120.400 -0.231 0.000 2.015 108 K HA -0.163 4.157 4.320 0.001 0.000 0.216 108 K C -0.740 175.828 176.600 -0.054 0.000 1.052 108 K CA 1.997 58.199 56.287 -0.142 0.000 0.937 108 K CB -0.913 31.547 32.500 -0.067 0.000 0.719 108 K HN 0.377 nan 8.250 nan 0.000 0.446 109 P HA -0.188 nan 4.420 nan 0.000 0.216 109 P C 0.875 178.138 177.300 -0.062 0.000 1.150 109 P CA 1.467 64.488 63.100 -0.131 0.000 0.837 109 P CB -0.320 31.221 31.700 -0.265 0.000 0.786 110 W N -0.524 120.751 121.300 -0.042 0.000 2.355 110 W HA -0.112 4.548 4.660 0.000 0.000 0.309 110 W C 2.878 179.522 176.519 0.208 0.000 1.206 110 W CA 0.660 57.996 57.345 -0.015 0.000 1.284 110 W CB -1.185 28.299 29.460 0.040 0.000 1.145 110 W HN -0.050 nan 8.180 nan 0.000 0.502 111 Y N 0.185 120.724 120.300 0.399 0.000 2.181 111 Y HA -0.328 4.222 4.550 0.001 0.000 0.288 111 Y C 2.566 178.617 175.900 0.253 0.000 1.146 111 Y CA 0.835 59.140 58.100 0.342 0.000 1.164 111 Y CB -0.654 37.945 38.460 0.231 0.000 0.982 111 Y HN 0.054 nan 8.280 nan 0.000 0.515 112 Q N -0.233 119.769 119.800 0.337 0.000 2.084 112 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 112 Q C 2.160 178.311 176.000 0.251 0.000 0.978 112 Q CA 1.712 57.648 55.803 0.222 0.000 0.844 112 Q CB -0.329 28.478 28.738 0.115 0.000 0.898 112 Q HN 0.548 nan 8.270 nan 0.000 0.426 113 F N -0.031 119.911 119.950 -0.014 0.000 2.075 113 F HA -0.256 4.271 4.527 0.000 0.000 0.297 113 F C 1.723 177.478 175.800 -0.076 0.000 1.113 113 F CA 0.843 58.763 58.000 -0.134 0.000 1.218 113 F CB -0.026 38.759 39.000 -0.359 0.000 0.984 113 F HN 0.039 nan 8.300 nan 0.000 0.472 114 F N 0.638 120.678 119.950 0.150 0.000 2.126 114 F HA -0.300 4.227 4.527 0.000 0.000 0.299 114 F C 2.510 178.326 175.800 0.026 0.000 1.096 114 F CA 1.514 59.502 58.000 -0.020 0.000 1.255 114 F CB -0.812 38.214 39.000 0.043 0.000 0.997 114 F HN 0.105 nan 8.300 nan 0.000 0.479 115 N N 0.218 119.088 118.700 0.283 0.000 2.166 115 N HA -0.169 4.571 4.740 0.001 0.000 0.186 115 N C 1.767 177.381 175.510 0.174 0.000 1.019 115 N CA 1.641 54.804 53.050 0.187 0.000 0.856 115 N CB -0.090 38.497 38.487 0.167 0.000 0.993 115 N HN 0.174 nan 8.380 nan 0.000 0.426 116 S N 0.860 116.691 115.700 0.218 0.000 2.387 116 S HA -0.058 4.412 4.470 0.001 0.000 0.226 116 S C 1.819 176.594 174.600 0.292 0.000 1.026 116 S CA 0.294 58.656 58.200 0.270 0.000 0.972 116 S CB -0.208 63.208 63.200 0.360 0.000 0.814 116 S HN 0.254 nan 8.310 nan 0.000 0.477 117 L N 1.445 122.748 121.223 0.134 0.000 2.141 117 L HA 0.119 4.460 4.340 0.001 0.000 0.209 117 L C 1.874 178.783 176.870 0.065 0.000 1.094 117 L CA 1.160 55.964 54.840 -0.060 0.000 0.763 117 L CB -0.628 41.215 42.059 -0.360 0.000 0.908 117 L HN 0.231 nan 8.230 nan 0.000 0.437 118 L N -0.940 120.335 121.223 0.087 0.000 2.265 118 L HA -0.162 4.178 4.340 0.001 0.000 0.215 118 L C 1.989 178.914 176.870 0.091 0.000 1.117 118 L CA 1.393 56.279 54.840 0.077 0.000 0.782 118 L CB -0.403 41.697 42.059 0.068 0.000 0.914 118 L HN 0.328 nan 8.230 nan 0.000 0.441 119 Q N -0.704 119.171 119.800 0.124 0.000 2.360 119 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 119 Q C 0.073 176.158 176.000 0.141 0.000 0.915 119 Q CA 0.029 55.903 55.803 0.119 0.000 0.943 119 Q CB -0.124 28.685 28.738 0.118 0.000 1.064 119 Q HN 0.362 nan 8.270 nan 0.000 0.511 120 D N -0.529 119.983 120.400 0.187 0.000 2.417 120 D HA -0.036 4.605 4.640 0.001 0.000 0.250 120 D C 0.595 176.986 176.300 0.152 0.000 1.166 120 D CA 0.235 54.369 54.000 0.224 0.000 0.881 120 D CB 1.087 42.081 40.800 0.323 0.000 1.164 120 D HN 0.223 nan 8.370 nan 0.000 0.467 121 S N 2.408 118.182 115.700 0.123 0.000 2.558 121 S HA 0.120 4.590 4.470 0.001 0.000 0.217 121 S C 1.247 175.871 174.600 0.041 0.000 0.975 121 S CA 0.343 58.585 58.200 0.070 0.000 0.912 121 S CB 0.562 63.793 63.200 0.051 0.000 0.776 121 S HN 0.443 nan 8.310 nan 0.000 0.526 122 A N -0.439 122.422 122.820 0.069 0.000 2.127 122 A HA 0.562 4.882 4.320 0.001 0.000 0.204 122 A C 0.017 177.426 177.584 -0.292 0.000 1.243 122 A CA -0.064 51.919 52.037 -0.091 0.000 0.887 122 A CB 0.190 19.154 19.000 -0.060 0.000 0.933 122 A HN 0.485 nan 8.150 nan 0.000 0.479 123 Y N 0.339 120.681 120.300 0.069 0.000 2.536 123 Y HA 0.530 5.081 4.550 0.001 0.000 0.347 123 Y C -0.035 175.885 175.900 0.034 0.000 1.000 123 Y CA -1.072 57.060 58.100 0.053 0.000 1.051 123 Y CB 1.433 39.936 38.460 0.071 0.000 1.259 123 Y HN 0.375 nan 8.280 nan 0.000 0.468 124 E N 1.754 122.056 120.200 0.170 0.000 2.343 124 E HA 0.548 4.899 4.350 0.001 0.000 0.270 124 E C -1.456 175.184 176.600 0.067 0.000 0.895 124 E CA -1.021 55.431 56.400 0.087 0.000 0.767 124 E CB 2.143 31.870 29.700 0.044 0.000 1.248 124 E HN 0.580 nan 8.360 nan 0.000 0.440 125 M N 2.410 122.027 119.600 0.029 0.000 2.238 125 M HA 0.238 4.719 4.480 0.001 0.000 0.347 125 M C -0.267 176.035 176.300 0.004 0.000 1.173 125 M CA -0.140 55.165 55.300 0.009 0.000 1.147 125 M CB 0.520 33.121 32.600 0.001 0.000 1.547 125 M HN 0.418 nan 8.290 nan 0.000 0.455 126 L N 4.368 125.589 121.223 -0.003 0.000 2.375 126 L HA 0.438 4.778 4.340 0.001 0.000 0.268 126 L C -1.611 175.265 176.870 0.009 0.000 1.058 126 L CA -1.815 53.024 54.840 -0.002 0.000 0.803 126 L CB 1.023 43.070 42.059 -0.020 0.000 1.212 126 L HN 0.498 nan 8.230 nan 0.000 0.451 127 P HA 0.174 nan 4.420 nan 0.000 0.230 127 P C -1.162 176.171 177.300 0.055 0.000 1.791 127 P CA -0.023 63.095 63.100 0.029 0.000 1.020 127 P CB -0.056 31.658 31.700 0.024 0.000 1.977 128 K N 1.980 122.422 120.400 0.069 0.000 2.435 128 K HA 0.516 4.837 4.320 0.001 0.000 0.251 128 K C -2.495 174.184 176.600 0.132 0.000 0.954 128 K CA -2.205 54.146 56.287 0.107 0.000 0.820 128 K CB 1.774 34.334 32.500 0.100 0.000 1.292 128 K HN 0.117 nan 8.250 nan 0.000 0.436 129 P HA 0.050 nan 4.420 nan 0.000 0.269 129 P C -0.324 177.098 177.300 0.202 0.000 1.215 129 P CA -0.433 62.690 63.100 0.039 0.000 0.780 129 P CB 0.330 31.852 31.700 -0.296 0.000 0.898 130 C N 1.746 121.167 119.300 0.201 0.000 2.401 130 C HA 0.943 5.404 4.460 0.001 0.000 0.356 130 C C -0.214 175.043 174.990 0.445 0.000 1.192 130 C CA -0.880 58.341 59.018 0.339 0.000 2.028 130 C CB 0.222 28.126 27.740 0.273 0.000 2.344 130 C HN 0.655 nan 8.230 nan 0.000 0.525 131 F N -0.963 119.244 119.950 0.428 0.000 2.686 131 F HA 0.816 5.343 4.527 0.001 0.000 0.311 131 F C -0.976 175.157 175.800 0.555 0.000 1.128 131 F CA -0.852 57.372 58.000 0.372 0.000 0.946 131 F CB 1.276 40.313 39.000 0.061 0.000 1.336 131 F HN 0.864 nan 8.300 nan 0.000 0.457 132 E N 0.854 121.416 120.200 0.602 0.000 2.340 132 E HA 0.683 5.034 4.350 0.001 0.000 0.273 132 E C -2.104 174.622 176.600 0.210 0.000 0.891 132 E CA -1.178 55.401 56.400 0.298 0.000 0.757 132 E CB 2.732 32.519 29.700 0.145 0.000 1.231 132 E HN 0.558 nan 8.360 nan 0.000 0.439 133 V N 2.875 122.881 119.914 0.152 0.000 2.394 133 V HA 0.211 4.332 4.120 0.001 0.000 0.282 133 V C -1.126 174.988 176.094 0.034 0.000 1.031 133 V CA -0.663 61.755 62.300 0.196 0.000 0.881 133 V CB 0.562 32.552 31.823 0.280 0.000 0.982 133 V HN 0.591 nan 8.190 nan 0.000 0.451 134 Y N 5.217 125.686 120.300 0.282 0.000 2.477 134 Y HA 0.319 4.869 4.550 0.001 0.000 0.349 134 Y C 1.142 177.180 175.900 0.229 0.000 0.977 134 Y CA -0.417 57.838 58.100 0.258 0.000 1.214 134 Y CB 0.638 39.237 38.460 0.231 0.000 1.124 134 Y HN 0.530 nan 8.280 nan 0.000 0.521 135 L N 2.160 123.539 121.223 0.260 0.000 2.141 135 L HA -0.154 4.187 4.340 0.001 0.000 0.209 135 L C 0.865 177.814 176.870 0.131 0.000 1.094 135 L CA 0.896 55.844 54.840 0.180 0.000 0.763 135 L CB -0.256 41.874 42.059 0.119 0.000 0.908 135 L HN 0.658 nan 8.230 nan 0.000 0.437 136 N N -1.523 117.232 118.700 0.092 0.000 2.629 136 N HA 0.068 4.808 4.740 0.001 0.000 0.279 136 N C -0.999 174.363 175.510 -0.246 0.000 1.344 136 N CA -0.679 52.325 53.050 -0.077 0.000 0.789 136 N CB 0.863 39.262 38.487 -0.147 0.000 1.508 136 N HN -0.213 nan 8.380 nan 0.000 0.516 137 N N -0.447 118.005 118.700 -0.413 0.000 2.602 137 N HA 0.206 4.946 4.740 0.001 0.000 0.238 137 N C 0.833 175.727 175.510 -1.026 0.000 1.084 137 N CA -0.141 52.532 53.050 -0.628 0.000 0.952 137 N CB 0.187 38.420 38.487 -0.422 0.000 1.244 137 N HN 0.763 nan 8.380 nan 0.000 0.512 138 G N 2.087 109.649 108.800 -2.064 0.000 2.509 138 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 138 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 138 G C 1.284 175.471 174.900 -1.188 0.000 1.124 138 G CA 0.726 44.457 45.100 -2.281 0.000 0.776 138 G HN 0.623 nan 8.290 nan 0.000 0.547 139 A N 0.291 122.633 122.820 -0.797 0.000 2.121 139 A HA 0.106 4.426 4.320 0.001 0.000 0.218 139 A C 2.009 179.445 177.584 -0.246 0.000 1.154 139 A CA 1.605 53.510 52.037 -0.219 0.000 0.679 139 A CB -0.107 18.853 19.000 -0.068 0.000 0.795 139 A HN 0.479 nan 8.150 nan 0.000 0.458 140 E N -1.482 118.496 120.200 -0.370 0.000 2.421 140 E HA -0.006 4.344 4.350 0.001 0.000 0.209 140 E C 0.481 176.896 176.600 -0.309 0.000 0.871 140 E CA 0.250 56.485 56.400 -0.275 0.000 1.064 140 E CB 0.240 29.796 29.700 -0.240 0.000 1.075 140 E HN 0.390 nan 8.360 nan 0.000 0.513 141 D N -0.038 120.070 120.400 -0.486 0.000 2.305 141 D HA 0.046 4.687 4.640 0.001 0.000 0.206 141 D C 1.383 177.409 176.300 -0.458 0.000 0.974 141 D CA 1.127 54.795 54.000 -0.553 0.000 0.871 141 D CB 0.715 40.931 40.800 -0.973 0.000 0.947 141 D HN 0.307 nan 8.370 nan 0.000 0.516 142 G N 0.318 108.871 108.800 -0.412 0.000 2.175 142 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 142 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 142 G C -0.021 174.852 174.900 -0.045 0.000 0.982 142 G CA 0.453 45.460 45.100 -0.155 0.000 0.641 142 G HN 0.437 nan 8.290 nan 0.000 0.527 143 Y N -3.374 116.805 120.300 -0.202 0.000 2.581 143 Y HA 0.696 5.246 4.550 0.001 0.000 0.337 143 Y C -1.331 174.438 175.900 -0.218 0.000 1.108 143 Y CA -3.350 54.688 58.100 -0.103 0.000 1.033 143 Y CB 0.554 38.971 38.460 -0.072 0.000 1.318 143 Y HN 0.061 nan 8.280 nan 0.000 0.459 144 W N 2.470 123.862 121.300 0.153 0.000 2.471 144 W HA 0.520 5.181 4.660 0.000 0.000 0.318 144 W C -1.210 175.399 176.519 0.150 0.000 1.034 144 W CA -0.269 57.161 57.345 0.140 0.000 1.224 144 W CB 1.670 31.284 29.460 0.257 0.000 1.335 144 W HN 0.392 nan 8.180 nan 0.000 0.452 145 D N 4.343 124.944 120.400 0.336 0.000 2.249 145 D HA 0.424 5.065 4.640 0.001 0.000 0.246 145 D C 0.014 176.405 176.300 0.151 0.000 1.114 145 D CA -0.191 53.925 54.000 0.193 0.000 0.854 145 D CB 1.127 42.022 40.800 0.157 0.000 1.132 145 D HN 0.383 nan 8.370 nan 0.000 0.461 146 I N -1.892 118.689 120.570 0.019 0.000 2.740 146 I HA 0.586 4.756 4.170 0.001 0.000 0.303 146 I C -0.543 175.468 176.117 -0.177 0.000 1.044 146 I CA -0.936 60.308 61.300 -0.094 0.000 1.064 146 I CB 2.675 40.561 38.000 -0.192 0.000 1.249 146 I HN 0.061 nan 8.210 nan 0.000 0.433 147 E N 5.521 125.616 120.200 -0.174 0.000 2.235 147 E HA 0.477 4.828 4.350 0.001 0.000 0.252 147 E C -1.437 175.010 176.600 -0.255 0.000 0.886 147 E CA -0.750 55.519 56.400 -0.218 0.000 0.767 147 E CB 1.481 31.145 29.700 -0.062 0.000 1.205 147 E HN 0.666 nan 8.360 nan 0.000 0.421 148 M N 3.428 122.745 119.600 -0.472 0.000 2.233 148 M HA 0.335 4.816 4.480 0.001 0.000 0.355 148 M C -1.255 174.863 176.300 -0.304 0.000 1.191 148 M CA -0.520 54.509 55.300 -0.451 0.000 1.101 148 M CB 1.000 33.101 32.600 -0.832 0.000 1.592 148 M HN 0.432 nan 8.290 nan 0.000 0.461 149 Y N 1.504 121.641 120.300 -0.272 0.000 2.350 149 Y HA 0.598 5.148 4.550 0.001 0.000 0.338 149 Y C -0.574 175.322 175.900 -0.007 0.000 0.961 149 Y CA -0.926 56.977 58.100 -0.327 0.000 1.100 149 Y CB 1.595 39.275 38.460 -1.300 0.000 1.179 149 Y HN 0.312 nan 8.280 nan 0.000 0.454 150 V N 3.282 123.373 119.914 0.295 0.000 2.483 150 V HA 0.660 4.780 4.120 0.001 0.000 0.297 150 V C -0.074 176.118 176.094 0.164 0.000 1.027 150 V CA -1.254 61.164 62.300 0.196 0.000 0.855 150 V CB 1.501 33.218 31.823 -0.176 0.000 0.995 150 V HN 0.912 nan 8.190 nan 0.000 0.424 151 A N 5.032 127.888 122.820 0.060 0.000 2.520 151 A HA 0.640 4.960 4.320 0.001 0.000 0.245 151 A C 0.024 177.508 177.584 -0.168 0.000 1.072 151 A CA 0.231 52.051 52.037 -0.362 0.000 0.761 151 A CB 0.312 19.121 19.000 -0.318 0.000 1.004 151 A HN 1.620 nan 8.150 nan 0.000 0.499 152 V N 0.510 120.321 119.914 -0.172 0.000 3.181 152 V HA 0.919 5.040 4.120 0.001 0.000 0.308 152 V C -0.898 175.232 176.094 0.061 0.000 1.214 152 V CA -0.608 61.683 62.300 -0.016 0.000 1.053 152 V CB 1.546 33.386 31.823 0.028 0.000 1.069 152 V HN 1.301 nan 8.190 nan 0.000 0.441 153 Q N 0.167 120.067 119.800 0.166 0.000 2.462 153 Q HA 0.693 5.034 4.340 0.001 0.000 0.285 153 Q C -3.241 172.848 176.000 0.148 0.000 1.035 153 Q CA -2.025 53.876 55.803 0.164 0.000 0.799 153 Q CB 2.377 31.151 28.738 0.061 0.000 1.452 153 Q HN 0.508 nan 8.270 nan 0.000 0.404 154 P HA 0.046 nan 4.420 nan 0.000 0.269 154 P C -0.782 176.429 177.300 -0.148 0.000 1.209 154 P CA 0.015 62.940 63.100 -0.292 0.000 0.776 154 P CB 0.589 32.134 31.700 -0.258 0.000 0.876 155 K N 0.000 120.299 120.400 -0.169 0.000 2.780 155 K HA 0.000 4.320 4.320 0.001 0.000 0.191 155 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 155 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543