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 3hnm_1_D DATA FIRST_RESID 4 DATA SEQUENCE YTVKFQPDPI DKKGWSVIDF NNCCTQDGGW YLNXGWGVES LIDNNPGTQW DATA SEQUENCE LCRWDVKEPL PYYFVFDXGK EYTLFRFGFA NPVAPAAHVW AGTSKAGYVE DATA SEQUENCE ASIDNENWVK LKDWTSPKIG EPNVNXDVPA TQARYIRFVI TDTYPTYDGL DATA SEQUENCE RVSLGEVYAW GLEHHHH 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.948 175.900 0.080 0.000 1.272 4 Y CA 0.000 58.157 58.100 0.094 0.000 1.940 4 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 5 T N 1.889 116.764 114.554 0.535 0.000 2.889 5 T HA 0.580 4.930 4.350 0.000 0.000 0.315 5 T C -0.594 174.231 174.700 0.209 0.000 1.291 5 T CA -0.248 62.005 62.100 0.255 0.000 1.028 5 T CB 1.368 70.352 68.868 0.193 0.000 1.235 5 T HN 0.736 nan 8.240 nan 0.000 0.491 6 V N 0.453 120.417 119.914 0.083 0.000 3.815 6 V HA 0.425 4.545 4.120 0.000 0.000 0.269 6 V C 0.904 177.041 176.094 0.072 0.000 0.928 6 V CA -0.502 61.819 62.300 0.036 0.000 0.912 6 V CB -0.177 31.645 31.823 -0.000 0.000 1.227 6 V HN 0.926 nan 8.190 nan 0.000 0.404 7 K N 0.121 120.543 120.400 0.036 0.000 2.978 7 K HA 0.074 4.394 4.320 0.000 0.000 0.261 7 K C 0.612 177.255 176.600 0.072 0.000 1.181 7 K CA 0.469 56.771 56.287 0.024 0.000 1.164 7 K CB -0.878 31.621 32.500 -0.003 0.000 1.331 7 K HN 0.802 nan 8.250 nan 0.000 0.266 8 F N 2.151 122.049 119.950 -0.086 0.000 2.147 8 F HA -0.095 4.432 4.527 0.000 0.000 0.291 8 F C -0.019 175.713 175.800 -0.114 0.000 1.093 8 F CA 0.192 58.129 58.000 -0.106 0.000 1.263 8 F CB 0.234 39.145 39.000 -0.149 0.000 1.036 8 F HN 0.406 nan 8.300 nan 0.000 0.481 9 Q N 2.362 121.900 119.800 -0.437 0.000 2.409 9 Q HA -0.177 4.163 4.340 0.000 0.000 0.363 9 Q C -2.387 173.133 176.000 -0.800 0.000 1.356 9 Q CA -0.157 55.296 55.803 -0.583 0.000 1.044 9 Q CB -1.668 26.866 28.738 -0.340 0.000 1.173 9 Q HN 0.327 nan 8.270 nan 0.000 0.309 10 P HA 0.261 nan 4.420 nan 0.000 0.302 10 P C -0.521 176.658 177.300 -0.202 0.000 1.307 10 P CA -0.321 62.387 63.100 -0.653 0.000 0.754 10 P CB 0.785 32.210 31.700 -0.457 0.000 1.298 11 D N -0.416 120.001 120.400 0.030 0.000 2.168 11 D HA 0.375 5.015 4.640 0.000 0.000 0.246 11 D C -2.218 174.257 176.300 0.293 0.000 1.050 11 D CA -1.516 52.566 54.000 0.137 0.000 0.857 11 D CB -0.223 40.610 40.800 0.054 0.000 1.169 11 D HN 0.112 nan 8.370 nan 0.000 0.453 12 P HA -0.063 nan 4.420 nan 0.000 0.264 12 P C -0.264 176.932 177.300 -0.174 0.000 1.173 12 P CA 0.011 62.997 63.100 -0.190 0.000 0.761 12 P CB 0.374 31.891 31.700 -0.305 0.000 0.794 13 I N 2.198 122.599 120.570 -0.281 0.000 2.634 13 I HA 0.042 4.212 4.170 0.000 0.000 0.284 13 I C 1.039 176.966 176.117 -0.316 0.000 1.124 13 I CA -0.122 61.066 61.300 -0.187 0.000 1.417 13 I CB -0.331 37.535 38.000 -0.222 0.000 1.396 13 I HN 0.369 nan 8.210 nan 0.000 0.571 14 D N 5.385 125.682 120.400 -0.172 0.000 2.390 14 D HA 0.026 4.666 4.640 0.000 0.000 0.249 14 D C 0.118 176.127 176.300 -0.486 0.000 1.144 14 D CA 0.052 53.906 54.000 -0.242 0.000 0.880 14 D CB 0.811 41.568 40.800 -0.072 0.000 1.182 14 D HN 0.415 nan 8.370 nan 0.000 0.451 15 K N 3.365 123.323 120.400 -0.738 0.000 2.811 15 K HA 0.025 4.345 4.320 0.000 0.000 0.217 15 K C 0.919 177.290 176.600 -0.382 0.000 1.115 15 K CA -0.351 55.209 56.287 -1.212 0.000 1.179 15 K CB 0.677 32.375 32.500 -1.338 0.000 0.994 15 K HN 0.078 nan 8.250 nan 0.000 0.464 16 K N 0.705 121.027 120.400 -0.130 0.000 2.098 16 K HA 0.006 4.326 4.320 0.000 0.000 0.203 16 K C 1.597 178.278 176.600 0.135 0.000 1.051 16 K CA 1.109 57.402 56.287 0.009 0.000 0.957 16 K CB -0.235 32.271 32.500 0.009 0.000 0.738 16 K HN 0.232 nan 8.250 nan 0.000 0.447 17 G N -0.633 108.310 108.800 0.238 0.000 3.026 17 G HA2 -0.020 3.940 3.960 0.000 0.000 0.208 17 G HA3 -0.020 3.940 3.960 0.000 0.000 0.208 17 G C -0.402 174.696 174.900 0.330 0.000 1.169 17 G CA -0.409 44.841 45.100 0.250 0.000 0.788 17 G HN 0.079 nan 8.290 nan 0.000 0.533 18 W N 1.186 122.500 121.300 0.024 0.000 2.129 18 W HA 0.557 5.218 4.660 0.000 0.000 0.349 18 W C 0.682 177.249 176.519 0.079 0.000 1.279 18 W CA -0.495 56.874 57.345 0.040 0.000 1.306 18 W CB 0.911 30.358 29.460 -0.022 0.000 1.140 18 W HN 0.186 nan 8.180 nan 0.000 0.613 19 S N -1.468 114.425 115.700 0.322 0.000 2.614 19 S HA 0.359 4.830 4.470 0.000 0.000 0.280 19 S C -1.725 173.052 174.600 0.296 0.000 1.111 19 S CA -1.251 57.108 58.200 0.265 0.000 0.847 19 S CB 0.647 63.962 63.200 0.190 0.000 1.079 19 S HN 0.191 nan 8.310 nan 0.000 0.452 20 V N 2.864 122.943 119.914 0.275 0.000 2.353 20 V HA 0.272 4.392 4.120 0.000 0.000 0.264 20 V C 0.640 176.847 176.094 0.188 0.000 1.049 20 V CA -0.359 62.086 62.300 0.242 0.000 0.896 20 V CB 0.195 32.160 31.823 0.236 0.000 1.025 20 V HN 0.864 nan 8.190 nan 0.000 0.475 21 I N 2.511 123.166 120.570 0.141 0.000 2.617 21 I HA 0.095 4.265 4.170 0.000 0.000 0.256 21 I C 0.881 177.034 176.117 0.060 0.000 1.167 21 I CA 1.077 62.437 61.300 0.100 0.000 1.469 21 I CB -0.139 37.904 38.000 0.072 0.000 1.098 21 I HN 0.638 nan 8.210 nan 0.000 0.436 22 D N -0.902 119.527 120.400 0.048 0.000 2.717 22 D HA 0.362 5.002 4.640 0.000 0.000 0.223 22 D C -1.400 174.826 176.300 -0.123 0.000 1.240 22 D CA -0.411 53.552 54.000 -0.062 0.000 0.801 22 D CB 2.063 42.849 40.800 -0.023 0.000 1.556 22 D HN -0.152 nan 8.370 nan 0.000 0.462 23 F N 0.945 120.659 119.950 -0.393 0.000 2.693 23 F HA 0.467 4.994 4.527 0.000 0.000 0.309 23 F C -0.066 175.298 175.800 -0.726 0.000 1.129 23 F CA -0.883 56.693 58.000 -0.707 0.000 0.948 23 F CB 0.739 39.527 39.000 -0.354 0.000 1.315 23 F HN 0.127 nan 8.300 nan 0.000 0.447 24 N N 0.733 118.918 118.700 -0.857 0.000 2.159 24 N HA 0.190 4.930 4.740 0.000 0.000 0.217 24 N C -1.166 174.206 175.510 -0.229 0.000 1.223 24 N CA 0.060 52.777 53.050 -0.556 0.000 0.896 24 N CB 0.511 38.701 38.487 -0.495 0.000 1.064 24 N HN 0.750 nan 8.380 nan 0.000 0.518 25 N N 0.094 118.742 118.700 -0.087 0.000 2.493 25 N HA 0.333 5.073 4.740 0.000 0.000 0.279 25 N C -2.216 173.398 175.510 0.173 0.000 1.082 25 N CA -0.199 52.796 53.050 -0.092 0.000 0.963 25 N CB 1.848 39.980 38.487 -0.592 0.000 1.627 25 N HN 0.171 nan 8.380 nan 0.000 0.499 26 C N 2.635 121.960 119.300 0.041 0.000 3.292 26 C HA 0.413 4.873 4.460 0.000 0.000 0.338 26 C C 2.047 176.866 174.990 -0.286 0.000 1.323 26 C CA -0.505 58.454 59.018 -0.098 0.000 1.232 26 C CB 0.132 27.841 27.740 -0.052 0.000 1.517 26 C HN 0.944 nan 8.230 nan 0.000 0.470 27 C N 0.883 119.905 119.300 -0.463 0.000 2.450 27 C HA 0.051 4.511 4.460 0.000 0.000 0.279 27 C C 2.492 177.198 174.990 -0.474 0.000 1.335 27 C CA 1.891 60.533 59.018 -0.627 0.000 1.749 27 C CB -2.149 25.089 27.740 -0.837 0.000 1.963 27 C HN 1.106 nan 8.230 nan 0.000 0.501 28 T N -0.885 113.529 114.554 -0.233 0.000 2.946 28 T HA -0.222 4.128 4.350 0.000 0.000 0.271 28 T C 1.599 176.283 174.700 -0.027 0.000 1.104 28 T CA 1.647 63.695 62.100 -0.087 0.000 1.114 28 T CB -0.838 68.002 68.868 -0.047 0.000 0.867 28 T HN 0.769 nan 8.240 nan 0.000 0.513 29 Q N 0.768 120.548 119.800 -0.033 0.000 2.500 29 Q HA 0.029 4.369 4.340 0.000 0.000 0.213 29 Q C 0.511 176.510 176.000 -0.001 0.000 0.974 29 Q CA 0.532 56.346 55.803 0.018 0.000 0.918 29 Q CB 0.067 28.815 28.738 0.016 0.000 0.980 29 Q HN 0.682 nan 8.270 nan 0.000 0.505 30 D N -0.898 119.489 120.400 -0.021 0.000 2.489 30 D HA 0.221 4.861 4.640 0.000 0.000 0.232 30 D C 0.603 176.967 176.300 0.107 0.000 1.230 30 D CA -0.095 53.935 54.000 0.050 0.000 1.101 30 D CB -0.453 40.393 40.800 0.077 0.000 1.198 30 D HN 0.080 nan 8.370 nan 0.000 0.611 31 G N -1.038 107.876 108.800 0.190 0.000 2.711 31 G HA2 0.147 4.107 3.960 0.000 0.000 0.367 31 G HA3 0.147 4.107 3.960 0.000 0.000 0.367 31 G C 0.877 175.828 174.900 0.086 0.000 1.276 31 G CA 0.525 45.720 45.100 0.158 0.000 1.193 31 G HN 0.397 nan 8.290 nan 0.000 0.704 32 G N -1.108 107.736 108.800 0.074 0.000 2.545 32 G HA2 -0.020 3.941 3.960 0.000 0.000 0.212 32 G HA3 -0.020 3.941 3.960 0.000 0.000 0.212 32 G C 1.416 176.318 174.900 0.003 0.000 1.144 32 G CA 0.871 45.995 45.100 0.039 0.000 0.813 32 G HN 0.819 nan 8.290 nan 0.000 0.531 33 W N 0.489 121.735 121.300 -0.090 0.000 2.468 33 W HA -0.022 4.638 4.660 0.000 0.000 0.262 33 W C 1.103 177.469 176.519 -0.255 0.000 1.241 33 W CA 0.287 57.515 57.345 -0.195 0.000 1.232 33 W CB -0.584 28.722 29.460 -0.256 0.000 1.124 33 W HN 0.245 nan 8.180 nan 0.000 0.597 34 Y N 1.043 120.824 120.300 -0.865 0.000 2.365 34 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 34 Y C 2.738 178.365 175.900 -0.454 0.000 1.119 34 Y CA 1.308 58.877 58.100 -0.884 0.000 1.203 34 Y CB -1.076 36.998 38.460 -0.642 0.000 1.026 34 Y HN -0.054 nan 8.280 nan 0.000 0.549 35 L N 0.779 121.926 121.223 -0.127 0.000 2.353 35 L HA -0.155 4.185 4.340 0.000 0.000 0.220 35 L C 0.090 176.903 176.870 -0.095 0.000 1.133 35 L CA 0.744 55.540 54.840 -0.073 0.000 0.798 35 L CB -0.314 41.730 42.059 -0.025 0.000 0.922 35 L HN 0.341 nan 8.230 nan 0.000 0.445 39 W N 1.341 122.597 121.300 -0.074 0.000 3.220 39 W HA 0.425 5.085 4.660 0.000 0.000 0.328 39 W C 1.320 177.769 176.519 -0.117 0.000 1.205 39 W CA -0.610 56.667 57.345 -0.113 0.000 1.773 39 W CB 0.047 29.390 29.460 -0.194 0.000 1.086 39 W HN 0.366 nan 8.180 nan 0.000 0.622 40 G N 0.931 109.800 108.800 0.115 0.000 2.712 40 G HA2 0.154 4.114 3.960 0.000 0.000 0.258 40 G HA3 0.154 4.114 3.960 0.000 0.000 0.258 40 G C 1.123 176.114 174.900 0.152 0.000 1.241 40 G CA 0.644 45.770 45.100 0.043 0.000 0.923 40 G HN 0.069 nan 8.290 nan 0.000 0.548 41 V N -1.352 118.585 119.914 0.038 0.000 2.490 41 V HA -0.137 3.983 4.120 0.000 0.000 0.250 41 V C 2.379 178.505 176.094 0.053 0.000 1.061 41 V CA 2.371 64.690 62.300 0.032 0.000 1.064 41 V CB -0.736 31.021 31.823 -0.111 0.000 0.670 41 V HN 0.790 nan 8.190 nan 0.000 0.461 42 E N 1.496 121.728 120.200 0.054 0.000 2.448 42 E HA -0.242 4.108 4.350 0.000 0.000 0.203 42 E C 2.006 178.638 176.600 0.052 0.000 1.046 42 E CA 1.517 57.959 56.400 0.071 0.000 0.871 42 E CB -0.559 29.178 29.700 0.061 0.000 0.790 42 E HN 0.671 nan 8.360 nan 0.000 0.545 43 S N -0.136 115.600 115.700 0.061 0.000 2.496 43 S HA 0.036 4.506 4.470 0.000 0.000 0.224 43 S C 1.599 176.188 174.600 -0.018 0.000 0.996 43 S CA -0.199 58.030 58.200 0.049 0.000 0.927 43 S CB 0.025 63.293 63.200 0.113 0.000 0.774 43 S HN 0.158 nan 8.310 nan 0.000 0.524 44 L N 1.925 123.116 121.223 -0.054 0.000 2.376 44 L HA 0.239 4.579 4.340 0.000 0.000 0.219 44 L C 1.329 178.041 176.870 -0.264 0.000 1.133 44 L CA 1.108 55.834 54.840 -0.191 0.000 0.816 44 L CB -0.911 40.995 42.059 -0.255 0.000 0.933 44 L HN 0.573 nan 8.230 nan 0.000 0.449 45 I N -2.542 117.939 120.570 -0.148 0.000 3.424 45 I HA 0.262 4.433 4.170 0.000 0.000 0.339 45 I C -0.477 175.553 176.117 -0.146 0.000 1.549 45 I CA -0.381 60.809 61.300 -0.183 0.000 1.049 45 I CB 0.267 38.257 38.000 -0.017 0.000 1.439 45 I HN -0.021 nan 8.210 nan 0.000 0.500 46 D N -0.016 120.309 120.400 -0.124 0.000 2.795 46 D HA 0.236 4.876 4.640 0.000 0.000 0.335 46 D C 0.328 176.575 176.300 -0.088 0.000 1.262 46 D CA -0.582 53.367 54.000 -0.086 0.000 0.885 46 D CB 0.330 41.108 40.800 -0.037 0.000 1.047 46 D HN 0.323 nan 8.370 nan 0.000 0.500 47 N N 0.856 119.483 118.700 -0.121 0.000 3.348 47 N HA -0.285 4.455 4.740 0.000 0.000 0.192 47 N C 0.111 175.603 175.510 -0.029 0.000 0.298 47 N CA 2.279 55.278 53.050 -0.085 0.000 2.113 47 N CB -1.283 37.159 38.487 -0.074 0.000 1.347 47 N HN 0.724 nan 8.380 nan 0.000 0.389 48 N N 2.988 121.673 118.700 -0.024 0.000 2.518 48 N HA 0.134 4.874 4.740 0.000 0.000 0.266 48 N C -2.323 173.189 175.510 0.004 0.000 1.196 48 N CA -0.941 52.109 53.050 -0.001 0.000 0.947 48 N CB 1.219 39.704 38.487 -0.003 0.000 1.098 48 N HN 0.235 nan 8.380 nan 0.000 0.450 49 P HA 0.095 nan 4.420 nan 0.000 0.237 49 P C 1.290 178.602 177.300 0.019 0.000 1.178 49 P CA 0.503 63.610 63.100 0.012 0.000 0.766 49 P CB -0.012 31.714 31.700 0.043 0.000 0.876 50 G N 0.304 109.119 108.800 0.025 0.000 2.440 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 50 G C 0.608 175.540 174.900 0.053 0.000 1.154 50 G CA 0.964 46.087 45.100 0.038 0.000 0.767 50 G HN 0.344 nan 8.290 nan 0.000 0.552 51 T N -0.872 113.711 114.554 0.049 0.000 2.913 51 T HA 0.506 4.856 4.350 0.000 0.000 0.297 51 T C -0.146 174.595 174.700 0.069 0.000 1.029 51 T CA -0.482 61.666 62.100 0.079 0.000 1.104 51 T CB 1.630 70.536 68.868 0.064 0.000 0.964 51 T HN 0.631 nan 8.240 nan 0.000 0.532 52 Q N 1.346 121.208 119.800 0.104 0.000 2.587 52 Q HA 0.576 4.916 4.340 0.000 0.000 0.293 52 Q C -1.738 174.317 176.000 0.091 0.000 1.083 52 Q CA -1.368 54.467 55.803 0.054 0.000 0.792 52 Q CB 1.631 30.345 28.738 -0.041 0.000 1.484 52 Q HN 0.836 nan 8.270 nan 0.000 0.446 53 W N 1.863 123.079 121.300 -0.140 0.000 2.666 53 W HA 0.641 5.301 4.660 0.000 0.000 0.334 53 W C -2.261 174.113 176.519 -0.243 0.000 1.051 53 W CA -1.046 56.213 57.345 -0.143 0.000 1.224 53 W CB 1.684 31.061 29.460 -0.138 0.000 1.405 53 W HN 0.648 nan 8.180 nan 0.000 0.513 54 L N 7.338 127.783 121.223 -1.296 0.000 2.365 54 L HA 0.553 4.893 4.340 0.000 0.000 0.273 54 L C 0.278 176.074 176.870 -1.791 0.000 1.000 54 L CA -0.810 53.175 54.840 -1.425 0.000 0.819 54 L CB 0.934 42.329 42.059 -1.107 0.000 1.284 54 L HN 0.810 nan 8.230 nan 0.000 0.418 55 C N 1.760 120.168 119.300 -1.487 0.000 2.711 55 C HA 0.464 4.924 4.460 0.000 0.000 0.306 55 C C 0.937 175.576 174.990 -0.584 0.000 1.479 55 C CA -1.084 57.334 59.018 -1.001 0.000 2.271 55 C CB -0.114 27.253 27.740 -0.621 0.000 2.155 55 C HN 0.852 nan 8.230 nan 0.000 0.674 56 R N 0.351 120.598 120.500 -0.422 0.000 2.449 56 R HA 0.027 4.367 4.340 0.000 0.000 0.296 56 R C 0.562 176.727 176.300 -0.224 0.000 1.047 56 R CA 0.144 56.068 56.100 -0.295 0.000 1.018 56 R CB 0.204 30.387 30.300 -0.196 0.000 0.962 56 R HN 0.935 nan 8.270 nan 0.000 0.428 57 W N 3.280 124.370 121.300 -0.350 0.000 2.699 57 W HA 0.005 4.665 4.660 0.000 0.000 0.265 57 W C 0.471 176.984 176.519 -0.010 0.000 1.210 57 W CA 0.492 57.736 57.345 -0.169 0.000 1.414 57 W CB 0.504 29.884 29.460 -0.132 0.000 1.043 57 W HN 0.624 nan 8.180 nan 0.000 0.599 58 D N 0.651 121.186 120.400 0.224 0.000 2.277 58 D HA -0.012 4.628 4.640 0.000 0.000 0.208 58 D C 0.189 176.545 176.300 0.094 0.000 0.962 58 D CA 0.962 55.104 54.000 0.236 0.000 0.865 58 D CB 0.717 41.694 40.800 0.296 0.000 0.939 58 D HN -0.169 nan 8.370 nan 0.000 0.510 59 V N 1.662 121.586 119.914 0.017 0.000 2.398 59 V HA 0.141 4.261 4.120 0.000 0.000 0.282 59 V C -0.151 175.906 176.094 -0.061 0.000 1.014 59 V CA -0.985 61.307 62.300 -0.012 0.000 0.838 59 V CB 1.823 33.646 31.823 -0.001 0.000 1.018 59 V HN -0.171 nan 8.190 nan 0.000 0.432 60 K N 4.051 124.402 120.400 -0.082 0.000 2.245 60 K HA 0.170 4.490 4.320 0.000 0.000 0.281 60 K C 0.162 176.744 176.600 -0.030 0.000 1.079 60 K CA -0.023 56.203 56.287 -0.102 0.000 1.000 60 K CB 0.357 32.782 32.500 -0.124 0.000 1.038 60 K HN 0.568 nan 8.250 nan 0.000 0.430 61 E N 4.575 124.786 120.200 0.019 0.000 2.313 61 E HA 0.122 4.472 4.350 0.000 0.000 0.276 61 E C -2.035 174.650 176.600 0.141 0.000 1.031 61 E CA -1.986 54.467 56.400 0.089 0.000 0.857 61 E CB 0.532 30.301 29.700 0.115 0.000 1.040 61 E HN 0.409 nan 8.360 nan 0.000 0.408 62 P HA 0.101 nan 4.420 nan 0.000 0.271 62 P C 0.102 177.330 177.300 -0.120 0.000 1.218 62 P CA -0.121 62.954 63.100 -0.041 0.000 0.780 62 P CB 0.836 32.511 31.700 -0.042 0.000 0.901 63 L N 3.693 124.737 121.223 -0.299 0.000 2.476 63 L HA 0.249 4.590 4.340 0.000 0.000 0.264 63 L C -1.286 175.444 176.870 -0.234 0.000 1.224 63 L CA -1.521 53.036 54.840 -0.471 0.000 0.821 63 L CB -0.512 41.265 42.059 -0.471 0.000 1.101 63 L HN 0.377 nan 8.230 nan 0.000 0.488 64 P HA 0.263 nan 4.420 nan 0.000 0.284 64 P C -1.634 175.582 177.300 -0.141 0.000 1.258 64 P CA -0.419 62.522 63.100 -0.265 0.000 0.824 64 P CB 0.935 32.531 31.700 -0.173 0.000 1.038 65 Y N 1.244 121.446 120.300 -0.163 0.000 2.419 65 Y HA 0.502 5.052 4.550 0.000 0.000 0.328 65 Y C 0.511 176.165 175.900 -0.410 0.000 1.162 65 Y CA -0.672 57.255 58.100 -0.288 0.000 1.174 65 Y CB 1.058 39.362 38.460 -0.260 0.000 1.228 65 Y HN 0.443 nan 8.280 nan 0.000 0.473 66 Y N -0.477 119.463 120.300 -0.600 0.000 2.609 66 Y HA 0.818 5.368 4.550 0.000 0.000 0.336 66 Y C -2.379 172.958 175.900 -0.939 0.000 1.129 66 Y CA -2.404 55.299 58.100 -0.661 0.000 1.040 66 Y CB 1.227 39.419 38.460 -0.447 0.000 1.310 66 Y HN 0.345 nan 8.280 nan 0.000 0.460 67 F N 0.903 120.729 119.950 -0.207 0.000 2.603 67 F HA 0.758 5.285 4.527 0.000 0.000 0.317 67 F C -1.002 174.542 175.800 -0.427 0.000 1.066 67 F CA -1.475 56.261 58.000 -0.439 0.000 0.941 67 F CB 2.475 41.075 39.000 -0.667 0.000 1.291 67 F HN 0.380 nan 8.300 nan 0.000 0.472 68 V N 2.687 122.430 119.914 -0.285 0.000 2.380 68 V HA 0.349 4.469 4.120 0.000 0.000 0.286 68 V C -1.099 174.884 176.094 -0.184 0.000 1.015 68 V CA -0.726 61.478 62.300 -0.159 0.000 0.834 68 V CB 0.863 32.703 31.823 0.029 0.000 1.009 68 V HN 0.464 nan 8.190 nan 0.000 0.428 69 F N 3.085 123.143 119.950 0.180 0.000 2.411 69 F HA 0.478 5.005 4.527 0.000 0.000 0.355 69 F C 0.648 176.429 175.800 -0.032 0.000 1.117 69 F CA -0.573 57.447 58.000 0.034 0.000 1.139 69 F CB 0.785 39.731 39.000 -0.090 0.000 1.120 69 F HN 0.438 nan 8.300 nan 0.000 0.493 73 K N 0.803 121.205 120.400 0.003 0.000 2.480 73 K HA 0.695 5.015 4.320 0.000 0.000 0.258 73 K C -0.878 175.672 176.600 -0.084 0.000 0.990 73 K CA -0.916 55.335 56.287 -0.061 0.000 0.857 73 K CB 2.028 34.484 32.500 -0.074 0.000 1.384 73 K HN 0.029 nan 8.250 nan 0.000 0.446 74 E N 0.606 120.699 120.200 -0.179 0.000 2.438 74 E HA 0.031 4.381 4.350 0.000 0.000 0.261 74 E C -0.875 175.462 176.600 -0.437 0.000 1.103 74 E CA 0.682 56.930 56.400 -0.253 0.000 0.959 74 E CB 0.169 29.770 29.700 -0.164 0.000 0.958 74 E HN 0.453 nan 8.360 nan 0.000 0.447 75 Y N -1.398 118.558 120.300 -0.573 0.000 2.656 75 Y HA 0.145 4.695 4.550 0.000 0.000 0.334 75 Y C -0.493 175.071 175.900 -0.560 0.000 1.179 75 Y CA -0.719 57.093 58.100 -0.480 0.000 1.050 75 Y CB 2.169 40.496 38.460 -0.221 0.000 1.308 75 Y HN 0.222 nan 8.280 nan 0.000 0.456 76 T N 3.728 118.179 114.554 -0.172 0.000 2.977 76 T HA 0.382 4.732 4.350 0.000 0.000 0.346 76 T C -0.860 173.570 174.700 -0.451 0.000 1.140 76 T CA -0.682 61.281 62.100 -0.228 0.000 1.040 76 T CB 0.079 68.897 68.868 -0.084 0.000 1.046 76 T HN 0.183 nan 8.240 nan 0.000 0.494 77 L N 3.218 124.288 121.223 -0.255 0.000 2.453 77 L HA 0.296 4.636 4.340 0.000 0.000 0.272 77 L C 0.495 177.233 176.870 -0.221 0.000 1.182 77 L CA 0.341 55.081 54.840 -0.166 0.000 0.858 77 L CB -0.554 41.516 42.059 0.018 0.000 1.120 77 L HN 0.568 nan 8.230 nan 0.000 0.474 78 F N 1.331 121.451 119.950 0.284 0.000 2.549 78 F HA 0.310 4.838 4.527 0.000 0.000 0.275 78 F C 1.235 177.198 175.800 0.273 0.000 0.990 78 F CA -0.003 58.160 58.000 0.272 0.000 1.274 78 F CB 0.106 39.302 39.000 0.326 0.000 1.064 78 F HN 0.412 nan 8.300 nan 0.000 0.715 79 R N -0.448 120.387 120.500 0.559 0.000 2.837 79 R HA 0.549 4.889 4.340 0.000 0.000 0.271 79 R C -2.125 174.619 176.300 0.740 0.000 0.993 79 R CA -0.645 55.775 56.100 0.534 0.000 0.931 79 R CB 2.408 32.910 30.300 0.337 0.000 1.206 79 R HN 0.016 nan 8.270 nan 0.000 0.474 80 F N 0.702 120.935 119.950 0.471 0.000 2.628 80 F HA 0.703 5.230 4.527 0.000 0.000 0.309 80 F C -1.188 174.748 175.800 0.225 0.000 1.108 80 F CA -0.147 58.021 58.000 0.280 0.000 0.971 80 F CB 2.451 41.552 39.000 0.168 0.000 1.279 80 F HN 0.625 nan 8.300 nan 0.000 0.441 81 G N 3.240 111.537 108.800 -0.837 0.000 2.646 81 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 81 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 81 G C -2.201 172.119 174.900 -0.966 0.000 1.445 81 G CA -0.561 44.134 45.100 -0.676 0.000 0.814 81 G HN 0.923 nan 8.290 nan 0.000 0.495 82 F N -1.172 118.312 119.950 -0.777 0.000 2.654 82 F HA 0.952 5.479 4.527 0.000 0.000 0.334 82 F C -0.078 175.444 175.800 -0.463 0.000 1.078 82 F CA -1.581 55.935 58.000 -0.806 0.000 0.986 82 F CB 1.929 40.429 39.000 -0.834 0.000 1.362 82 F HN 0.919 nan 8.300 nan 0.000 0.498 83 A N 1.375 124.106 122.820 -0.148 0.000 2.402 83 A HA 0.474 4.794 4.320 0.000 0.000 0.291 83 A C -1.347 176.281 177.584 0.073 0.000 1.051 83 A CA -0.906 51.101 52.037 -0.051 0.000 0.716 83 A CB 0.431 19.400 19.000 -0.051 0.000 1.223 83 A HN 0.900 nan 8.150 nan 0.000 0.425 84 N N 2.320 121.102 118.700 0.136 0.000 2.441 84 N HA 0.272 5.012 4.740 0.000 0.000 0.251 84 N C -2.517 173.039 175.510 0.076 0.000 1.242 84 N CA -0.723 52.410 53.050 0.138 0.000 0.898 84 N CB 0.534 39.116 38.487 0.158 0.000 1.100 84 N HN 0.369 nan 8.380 nan 0.000 0.443 85 P HA -0.044 nan 4.420 nan 0.000 0.266 85 P C -1.013 176.316 177.300 0.049 0.000 1.195 85 P CA 0.134 63.256 63.100 0.038 0.000 0.768 85 P CB 0.729 32.435 31.700 0.011 0.000 0.838 86 V N 2.617 122.558 119.914 0.045 0.000 2.789 86 V HA 0.719 4.839 4.120 0.000 0.000 0.311 86 V C -0.469 175.654 176.094 0.049 0.000 1.073 86 V CA -1.102 61.227 62.300 0.050 0.000 0.921 86 V CB 1.722 33.571 31.823 0.044 0.000 1.009 86 V HN 0.724 nan 8.190 nan 0.000 0.426 87 A N 7.352 130.203 122.820 0.053 0.000 2.609 87 A HA 0.268 4.588 4.320 0.000 0.000 0.232 87 A C -0.983 176.629 177.584 0.046 0.000 1.041 87 A CA 0.356 52.424 52.037 0.052 0.000 0.753 87 A CB -0.277 18.753 19.000 0.049 0.000 0.966 87 A HN 0.903 nan 8.150 nan 0.000 0.510 88 P HA 0.119 nan 4.420 nan 0.000 0.249 88 P C 0.455 177.801 177.300 0.077 0.000 1.241 88 P CA 0.731 63.867 63.100 0.060 0.000 0.781 88 P CB -0.434 31.301 31.700 0.058 0.000 1.088 89 A N 0.833 123.696 122.820 0.073 0.000 2.591 89 A HA 0.210 4.530 4.320 0.000 0.000 0.244 89 A C 1.839 179.460 177.584 0.061 0.000 1.031 89 A CA 0.565 52.649 52.037 0.077 0.000 0.767 89 A CB -0.044 18.984 19.000 0.046 0.000 0.942 89 A HN 0.283 nan 8.150 nan 0.000 0.514 90 A N 2.551 125.422 122.820 0.086 0.000 1.940 90 A HA -0.091 4.229 4.320 0.000 0.000 0.219 90 A C 0.916 178.319 177.584 -0.301 0.000 1.176 90 A CA 1.903 53.926 52.037 -0.024 0.000 0.631 90 A CB -0.534 18.540 19.000 0.123 0.000 0.814 90 A HN 0.918 nan 8.150 nan 0.000 0.446 91 H N -1.203 117.729 119.070 -0.229 0.000 2.418 91 H HA 0.389 4.946 4.556 0.000 0.000 0.238 91 H C 0.728 175.859 175.328 -0.329 0.000 1.403 91 H CA 0.096 55.903 56.048 -0.402 0.000 1.419 91 H CB 0.750 30.106 29.762 -0.677 0.000 1.463 91 H HN 0.128 nan 8.280 nan 0.000 0.515 92 V N -0.814 119.081 119.914 -0.031 0.000 3.541 92 V HA -0.026 4.094 4.120 0.000 0.000 0.267 92 V C 1.281 177.440 176.094 0.108 0.000 1.213 92 V CA 0.289 62.617 62.300 0.046 0.000 1.149 92 V CB -0.443 31.445 31.823 0.108 0.000 0.822 92 V HN 0.743 nan 8.190 nan 0.000 0.462 93 W N 0.279 121.669 121.300 0.150 0.000 3.211 93 W HA 0.568 5.228 4.660 0.000 0.000 0.292 93 W C 1.610 178.246 176.519 0.194 0.000 1.268 93 W CA 0.326 57.778 57.345 0.180 0.000 1.702 93 W CB -0.307 29.290 29.460 0.228 0.000 1.092 93 W HN 0.290 nan 8.180 nan 0.000 0.643 94 A N 1.470 123.939 122.820 -0.584 0.000 2.132 94 A HA 0.285 4.605 4.320 0.000 0.000 0.213 94 A C 1.694 179.213 177.584 -0.108 0.000 1.154 94 A CA 0.724 52.458 52.037 -0.504 0.000 0.753 94 A CB -1.112 17.498 19.000 -0.650 0.000 0.826 94 A HN 0.165 nan 8.150 nan 0.000 0.469 95 G N 1.295 110.088 108.800 -0.013 0.000 2.624 95 G HA2 0.322 4.282 3.960 0.000 0.000 0.292 95 G HA3 0.322 4.282 3.960 0.000 0.000 0.292 95 G C 0.555 175.569 174.900 0.190 0.000 0.777 95 G CA 0.739 45.902 45.100 0.105 0.000 1.883 95 G HN 0.505 nan 8.290 nan 0.000 0.505 96 T N -1.512 113.162 114.554 0.201 0.000 3.380 96 T HA 0.317 4.667 4.350 0.000 0.000 0.289 96 T C 0.673 175.515 174.700 0.238 0.000 1.012 96 T CA -0.462 61.809 62.100 0.286 0.000 0.944 96 T CB 0.291 69.310 68.868 0.252 0.000 1.172 96 T HN 0.205 nan 8.240 nan 0.000 0.502 97 S N 2.129 117.972 115.700 0.239 0.000 2.525 97 S HA 0.218 4.688 4.470 0.000 0.000 0.285 97 S C 1.062 175.812 174.600 0.249 0.000 1.283 97 S CA -0.451 57.890 58.200 0.235 0.000 1.072 97 S CB 1.592 64.879 63.200 0.146 0.000 0.867 97 S HN 0.552 nan 8.310 nan 0.000 0.492 98 K N 1.523 121.948 120.400 0.041 0.000 2.367 98 K HA 0.448 4.768 4.320 0.000 0.000 0.198 98 K C 0.070 176.674 176.600 0.006 0.000 1.132 98 K CA 0.403 56.535 56.287 -0.258 0.000 0.941 98 K CB 0.448 32.453 32.500 -0.825 0.000 1.052 98 K HN 0.717 nan 8.250 nan 0.000 0.507 99 A N -0.015 122.711 122.820 -0.155 0.000 2.582 99 A HA 0.614 4.934 4.320 0.000 0.000 0.297 99 A C -0.789 176.108 177.584 -1.145 0.000 1.059 99 A CA -0.225 51.436 52.037 -0.628 0.000 0.705 99 A CB 1.485 20.281 19.000 -0.340 0.000 1.279 99 A HN 0.306 nan 8.150 nan 0.000 0.404 100 G N -0.194 107.389 108.800 -2.028 0.000 2.349 100 G HA2 0.664 4.624 3.960 0.000 0.000 0.294 100 G HA3 0.664 4.624 3.960 0.000 0.000 0.294 100 G C -1.060 173.015 174.900 -1.375 0.000 1.380 100 G CA 0.239 44.520 45.100 -1.365 0.000 0.811 100 G HN 1.985 nan 8.290 nan 0.000 0.519 101 Y N -1.831 118.177 120.300 -0.487 0.000 2.833 101 Y HA 0.874 5.424 4.550 0.000 0.000 0.323 101 Y C -0.347 175.766 175.900 0.354 0.000 1.220 101 Y CA -1.628 56.430 58.100 -0.071 0.000 1.174 101 Y CB 1.458 39.863 38.460 -0.092 0.000 1.404 101 Y HN 1.129 nan 8.280 nan 0.000 0.607 102 V N 0.433 120.595 119.914 0.414 0.000 2.737 102 V HA 0.402 4.522 4.120 0.000 0.000 0.298 102 V C -1.569 174.641 176.094 0.195 0.000 1.163 102 V CA -0.452 61.978 62.300 0.216 0.000 0.925 102 V CB 1.646 33.520 31.823 0.084 0.000 1.037 102 V HN 0.957 nan 8.190 nan 0.000 0.433 103 E N 4.115 124.397 120.200 0.136 0.000 2.232 103 E HA 0.901 5.251 4.350 0.000 0.000 0.264 103 E C -0.536 176.257 176.600 0.321 0.000 0.973 103 E CA -0.672 55.860 56.400 0.220 0.000 0.849 103 E CB 2.347 32.154 29.700 0.178 0.000 1.198 103 E HN 1.055 nan 8.360 nan 0.000 0.407 104 A N 0.932 124.027 122.820 0.458 0.000 2.486 104 A HA 0.625 4.946 4.320 0.000 0.000 0.300 104 A C -0.996 176.732 177.584 0.239 0.000 1.048 104 A CA -0.543 51.731 52.037 0.396 0.000 0.696 104 A CB 2.027 21.122 19.000 0.157 0.000 1.278 104 A HN 0.385 nan 8.150 nan 0.000 0.405 105 S N 0.456 116.037 115.700 -0.197 0.000 2.704 105 S HA 0.708 5.178 4.470 0.000 0.000 0.296 105 S C 0.058 174.489 174.600 -0.282 0.000 1.138 105 S CA -0.249 57.591 58.200 -0.601 0.000 0.875 105 S CB 1.484 63.596 63.200 -1.813 0.000 1.151 105 S HN 1.051 nan 8.310 nan 0.000 0.500 106 I N 0.561 120.994 120.570 -0.229 0.000 4.288 106 I HA 0.299 4.469 4.170 0.000 0.000 0.331 106 I C 0.033 176.129 176.117 -0.035 0.000 1.322 106 I CA 0.289 61.520 61.300 -0.115 0.000 1.149 106 I CB 0.266 38.221 38.000 -0.075 0.000 1.112 106 I HN 0.799 nan 8.210 nan 0.000 0.403 107 D N -1.281 119.091 120.400 -0.047 0.000 2.563 107 D HA 0.030 4.670 4.640 0.000 0.000 0.256 107 D C 0.457 176.694 176.300 -0.105 0.000 1.400 107 D CA -0.189 53.828 54.000 0.028 0.000 0.800 107 D CB -0.803 39.972 40.800 -0.042 0.000 1.145 107 D HN 0.159 nan 8.370 nan 0.000 0.501 108 N N 0.533 119.015 118.700 -0.364 0.000 2.693 108 N HA -0.224 4.516 4.740 0.000 0.000 0.249 108 N C 0.368 175.686 175.510 -0.319 0.000 1.119 108 N CA 1.479 54.131 53.050 -0.665 0.000 0.717 108 N CB -0.348 37.515 38.487 -1.040 0.000 1.071 108 N HN 0.327 nan 8.380 nan 0.000 0.555 109 E N -1.257 118.753 120.200 -0.317 0.000 2.406 109 E HA 0.203 4.553 4.350 0.000 0.000 0.204 109 E C -0.433 176.095 176.600 -0.120 0.000 0.820 109 E CA 0.462 56.783 56.400 -0.131 0.000 1.136 109 E CB 0.192 29.835 29.700 -0.095 0.000 1.129 109 E HN 0.531 nan 8.360 nan 0.000 0.530 110 N N -0.321 118.209 118.700 -0.285 0.000 2.269 110 N HA 0.386 5.126 4.740 0.000 0.000 0.304 110 N C -1.157 174.125 175.510 -0.381 0.000 1.072 110 N CA -0.497 52.453 53.050 -0.167 0.000 0.802 110 N CB 1.283 39.720 38.487 -0.084 0.000 1.348 110 N HN -0.089 nan 8.380 nan 0.000 0.484 111 W N 0.399 121.695 121.300 -0.008 0.000 2.894 111 W HA 0.761 5.421 4.660 0.000 0.000 0.345 111 W C -0.713 175.811 176.519 0.008 0.000 1.152 111 W CA -0.948 56.400 57.345 0.005 0.000 1.089 111 W CB 1.005 30.462 29.460 -0.005 0.000 1.454 111 W HN 0.191 nan 8.180 nan 0.000 0.589 112 V N 1.778 121.876 119.914 0.308 0.000 2.653 112 V HA 0.338 4.458 4.120 0.000 0.000 0.298 112 V C -0.755 175.448 176.094 0.181 0.000 1.097 112 V CA -1.386 61.020 62.300 0.176 0.000 0.908 112 V CB 1.208 33.098 31.823 0.112 0.000 1.024 112 V HN 0.514 nan 8.190 nan 0.000 0.435 113 K N 4.731 125.207 120.400 0.126 0.000 2.419 113 K HA 0.143 4.463 4.320 0.000 0.000 0.282 113 K C 0.367 177.038 176.600 0.117 0.000 1.056 113 K CA -0.129 56.225 56.287 0.112 0.000 1.035 113 K CB 0.904 33.401 32.500 -0.004 0.000 0.921 113 K HN 0.717 nan 8.250 nan 0.000 0.472 114 L N 3.678 124.993 121.223 0.153 0.000 2.062 114 L HA 0.097 4.437 4.340 0.000 0.000 0.202 114 L C 0.223 177.180 176.870 0.145 0.000 1.079 114 L CA 1.531 56.455 54.840 0.139 0.000 0.755 114 L CB -0.386 41.754 42.059 0.134 0.000 0.913 114 L HN 0.565 nan 8.230 nan 0.000 0.445 115 K N -1.166 119.348 120.400 0.191 0.000 2.557 115 K HA 0.345 4.665 4.320 0.000 0.000 0.261 115 K C -1.876 174.886 176.600 0.269 0.000 0.932 115 K CA -0.429 55.979 56.287 0.202 0.000 0.829 115 K CB 1.359 33.989 32.500 0.216 0.000 1.358 115 K HN -0.129 nan 8.250 nan 0.000 0.430 116 D N 3.027 123.542 120.400 0.192 0.000 2.193 116 D HA 0.465 5.105 4.640 0.000 0.000 0.249 116 D C -0.560 175.865 176.300 0.209 0.000 1.034 116 D CA -0.177 53.903 54.000 0.134 0.000 0.902 116 D CB 0.528 41.336 40.800 0.013 0.000 1.182 116 D HN 0.427 nan 8.370 nan 0.000 0.436 117 W N 0.198 121.630 121.300 0.220 0.000 2.967 117 W HA 0.724 5.384 4.660 0.000 0.000 0.342 117 W C -0.874 175.763 176.519 0.197 0.000 1.162 117 W CA -1.022 56.460 57.345 0.229 0.000 1.085 117 W CB 0.596 30.263 29.460 0.346 0.000 1.460 117 W HN 0.436 nan 8.180 nan 0.000 0.584 118 T N -1.604 113.320 114.554 0.617 0.000 2.787 118 T HA 0.550 4.900 4.350 0.000 0.000 0.297 118 T C -1.456 173.614 174.700 0.616 0.000 1.221 118 T CA -0.616 61.755 62.100 0.451 0.000 1.006 118 T CB 1.797 70.787 68.868 0.203 0.000 1.328 118 T HN 0.619 nan 8.240 nan 0.000 0.509 119 S N 0.500 116.489 115.700 0.483 0.000 2.549 119 S HA 0.691 5.161 4.470 0.000 0.000 0.280 119 S C -1.876 172.982 174.600 0.429 0.000 1.109 119 S CA -1.671 56.801 58.200 0.454 0.000 0.905 119 S CB 1.826 65.350 63.200 0.540 0.000 1.081 119 S HN 0.719 nan 8.310 nan 0.000 0.477 120 P HA 0.104 nan 4.420 nan 0.000 0.217 120 P C -0.281 177.158 177.300 0.232 0.000 1.154 120 P CA 0.903 64.166 63.100 0.272 0.000 0.841 120 P CB 0.032 31.832 31.700 0.166 0.000 0.790 121 K N -1.736 118.804 120.400 0.232 0.000 2.571 121 K HA 0.458 4.778 4.320 0.000 0.000 0.289 121 K C -0.661 176.029 176.600 0.151 0.000 1.028 121 K CA -1.014 55.243 56.287 -0.050 0.000 0.895 121 K CB 0.586 33.055 32.500 -0.052 0.000 1.534 121 K HN -0.233 nan 8.250 nan 0.000 0.421 122 I N 1.321 121.903 120.570 0.021 0.000 2.634 122 I HA 0.157 4.327 4.170 0.000 0.000 0.284 122 I C 0.997 177.220 176.117 0.177 0.000 1.124 122 I CA 1.122 62.550 61.300 0.212 0.000 1.417 122 I CB 0.618 38.725 38.000 0.178 0.000 1.396 122 I HN 1.022 nan 8.210 nan 0.000 0.571 123 G N 4.249 113.170 108.800 0.201 0.000 2.246 123 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 123 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 123 G C 0.028 175.010 174.900 0.136 0.000 1.055 123 G CA -0.109 45.087 45.100 0.159 0.000 0.851 123 G HN 0.728 nan 8.290 nan 0.000 0.500 124 E N 0.415 120.711 120.200 0.161 0.000 2.166 124 E HA 0.459 4.809 4.350 0.000 0.000 0.279 124 E C -0.219 176.428 176.600 0.078 0.000 1.095 124 E CA -2.031 54.442 56.400 0.121 0.000 0.888 124 E CB 0.632 30.425 29.700 0.156 0.000 1.041 124 E HN 0.228 nan 8.360 nan 0.000 0.414 125 P HA -0.208 nan 4.420 nan 0.000 0.216 125 P C -0.682 176.616 177.300 -0.003 0.000 1.151 125 P CA 1.604 64.723 63.100 0.032 0.000 0.953 125 P CB 0.193 31.906 31.700 0.023 0.000 0.789 126 N N -2.864 115.807 118.700 -0.047 0.000 2.229 126 N HA 0.438 5.178 4.740 0.000 0.000 0.298 126 N C -1.771 173.589 175.510 -0.251 0.000 1.114 126 N CA -0.621 52.350 53.050 -0.132 0.000 0.776 126 N CB 2.247 40.709 38.487 -0.042 0.000 1.501 126 N HN -0.347 nan 8.380 nan 0.000 0.474 127 V N 1.701 121.282 119.914 -0.556 0.000 2.380 127 V HA 0.403 4.523 4.120 0.000 0.000 0.272 127 V C -0.446 175.325 176.094 -0.539 0.000 1.011 127 V CA -0.740 61.178 62.300 -0.638 0.000 0.826 127 V CB 0.127 31.247 31.823 -1.172 0.000 1.040 127 V HN 0.663 nan 8.190 nan 0.000 0.441 131 V N 1.886 121.906 119.914 0.177 0.000 2.823 131 V HA 0.611 4.731 4.120 0.000 0.000 0.312 131 V C -2.601 173.614 176.094 0.201 0.000 1.072 131 V CA -2.171 60.238 62.300 0.182 0.000 0.937 131 V CB 2.312 34.260 31.823 0.208 0.000 1.013 131 V HN 0.262 nan 8.190 nan 0.000 0.430 132 P HA 0.106 nan 4.420 nan 0.000 0.256 132 P C -0.235 177.171 177.300 0.177 0.000 1.173 132 P CA 0.490 63.689 63.100 0.165 0.000 0.768 132 P CB 0.234 32.010 31.700 0.127 0.000 0.758 133 A N 3.560 126.525 122.820 0.243 0.000 2.519 133 A HA 0.163 4.483 4.320 0.000 0.000 0.275 133 A C 0.824 178.475 177.584 0.111 0.000 1.082 133 A CA 0.893 53.064 52.037 0.224 0.000 0.841 133 A CB -0.964 18.267 19.000 0.385 0.000 0.984 133 A HN 0.484 nan 8.150 nan 0.000 0.531 134 T N 2.336 116.918 114.554 0.046 0.000 2.907 134 T HA 0.511 4.861 4.350 0.000 0.000 0.292 134 T C -0.479 174.225 174.700 0.007 0.000 1.043 134 T CA -0.661 61.466 62.100 0.046 0.000 1.003 134 T CB 0.996 69.899 68.868 0.058 0.000 1.084 134 T HN 0.657 nan 8.240 nan 0.000 0.483 135 Q N 1.919 121.742 119.800 0.037 0.000 2.349 135 Q HA 0.649 4.989 4.340 0.000 0.000 0.254 135 Q C -0.582 175.388 176.000 -0.050 0.000 0.980 135 Q CA -0.710 55.098 55.803 0.008 0.000 0.924 135 Q CB 1.374 30.226 28.738 0.190 0.000 1.209 135 Q HN 0.756 nan 8.270 nan 0.000 0.445 136 A N 2.175 124.926 122.820 -0.116 0.000 2.539 136 A HA 0.606 4.926 4.320 0.000 0.000 0.296 136 A C -0.213 177.262 177.584 -0.183 0.000 1.073 136 A CA -0.754 51.213 52.037 -0.117 0.000 0.700 136 A CB 1.661 20.627 19.000 -0.056 0.000 1.296 136 A HN 0.728 nan 8.150 nan 0.000 0.405 137 R N -0.341 119.986 120.500 -0.288 0.000 2.344 137 R HA 0.339 4.679 4.340 0.000 0.000 0.209 137 R C -1.113 174.707 176.300 -0.799 0.000 0.886 137 R CA 0.793 56.568 56.100 -0.541 0.000 1.040 137 R CB 0.036 29.910 30.300 -0.710 0.000 1.114 137 R HN 0.639 nan 8.270 nan 0.000 0.547 138 Y N -0.553 119.669 120.300 -0.130 0.000 2.536 138 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 138 Y C -0.444 175.536 175.900 0.133 0.000 1.000 138 Y CA -1.267 56.815 58.100 -0.031 0.000 1.051 138 Y CB 1.938 40.392 38.460 -0.010 0.000 1.259 138 Y HN -0.227 nan 8.280 nan 0.000 0.468 139 I N 2.329 123.129 120.570 0.384 0.000 2.466 139 I HA 0.464 4.634 4.170 0.000 0.000 0.289 139 I C -0.653 175.659 176.117 0.326 0.000 1.026 139 I CA -0.821 60.684 61.300 0.342 0.000 1.078 139 I CB 2.155 40.297 38.000 0.236 0.000 1.249 139 I HN 0.489 nan 8.210 nan 0.000 0.429 140 R N 5.967 126.564 120.500 0.163 0.000 2.287 140 R HA 0.369 4.709 4.340 0.000 0.000 0.316 140 R C -1.242 175.065 176.300 0.013 0.000 1.050 140 R CA -0.536 55.504 56.100 -0.101 0.000 0.983 140 R CB 0.713 30.609 30.300 -0.673 0.000 1.140 140 R HN 0.444 nan 8.270 nan 0.000 0.528 141 F N 4.466 124.425 119.950 0.015 0.000 2.389 141 F HA 0.437 4.964 4.527 0.000 0.000 0.337 141 F C -0.810 175.016 175.800 0.044 0.000 1.112 141 F CA -0.282 57.794 58.000 0.126 0.000 1.192 141 F CB 1.144 40.406 39.000 0.437 0.000 1.185 141 F HN 0.125 nan 8.300 nan 0.000 0.552 142 V N 7.160 126.668 119.914 -0.677 0.000 2.711 142 V HA 0.348 4.468 4.120 0.000 0.000 0.304 142 V C -0.394 175.311 176.094 -0.649 0.000 1.097 142 V CA -0.882 61.001 62.300 -0.695 0.000 0.906 142 V CB 1.861 33.080 31.823 -1.006 0.000 1.015 142 V HN 0.579 nan 8.190 nan 0.000 0.427 143 I N 3.696 124.006 120.570 -0.433 0.000 2.359 143 I HA 0.426 4.596 4.170 0.000 0.000 0.294 143 I C 0.891 176.831 176.117 -0.294 0.000 0.987 143 I CA -0.102 61.048 61.300 -0.250 0.000 1.225 143 I CB 2.146 40.087 38.000 -0.099 0.000 1.366 143 I HN 0.754 nan 8.210 nan 0.000 0.466 144 T N 1.056 115.429 114.554 -0.302 0.000 2.955 144 T HA 0.207 4.557 4.350 0.000 0.000 0.251 144 T C -0.160 174.394 174.700 -0.244 0.000 1.002 144 T CA -0.074 61.871 62.100 -0.259 0.000 0.970 144 T CB 0.251 69.001 68.868 -0.198 0.000 1.091 144 T HN 0.465 nan 8.240 nan 0.000 0.495 145 D N 1.458 121.709 120.400 -0.247 0.000 2.879 145 D HA 0.573 5.213 4.640 0.000 0.000 0.236 145 D C -0.779 175.409 176.300 -0.186 0.000 1.171 145 D CA -0.369 53.504 54.000 -0.212 0.000 0.868 145 D CB 2.185 42.854 40.800 -0.218 0.000 1.598 145 D HN 0.202 nan 8.370 nan 0.000 0.497 146 T N -1.392 113.058 114.554 -0.173 0.000 2.903 146 T HA 0.469 4.819 4.350 0.000 0.000 0.299 146 T C -0.923 173.702 174.700 -0.126 0.000 1.093 146 T CA -0.801 61.219 62.100 -0.134 0.000 1.002 146 T CB 0.525 69.373 68.868 -0.033 0.000 1.127 146 T HN 0.088 nan 8.240 nan 0.000 0.488 147 Y N 2.976 123.330 120.300 0.089 0.000 2.442 147 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 147 Y C -1.562 174.379 175.900 0.068 0.000 1.129 147 Y CA -1.809 56.342 58.100 0.085 0.000 1.365 147 Y CB 0.205 38.733 38.460 0.114 0.000 1.233 147 Y HN 0.476 nan 8.280 nan 0.000 0.529 148 P HA 0.076 nan 4.420 nan 0.000 0.271 148 P C -0.504 176.881 177.300 0.141 0.000 1.233 148 P CA -0.074 63.103 63.100 0.128 0.000 0.789 148 P CB 1.116 32.879 31.700 0.106 0.000 0.951 149 T N 0.438 115.040 114.554 0.080 0.000 2.907 149 T HA 0.271 4.621 4.350 0.000 0.000 0.290 149 T C 0.874 175.565 174.700 -0.015 0.000 1.066 149 T CA -0.087 62.042 62.100 0.049 0.000 1.012 149 T CB 0.683 69.564 68.868 0.023 0.000 1.184 149 T HN 0.387 nan 8.240 nan 0.000 0.522 150 Y N 0.227 120.592 120.300 0.109 0.000 2.333 150 Y HA 0.090 4.640 4.550 0.000 0.000 0.290 150 Y C 1.358 177.286 175.900 0.047 0.000 1.144 150 Y CA 1.220 59.346 58.100 0.043 0.000 1.228 150 Y CB -0.290 38.159 38.460 -0.018 0.000 0.985 150 Y HN 0.516 nan 8.280 nan 0.000 0.542 151 D N 0.947 121.059 120.400 -0.481 0.000 2.738 151 D HA 0.342 4.982 4.640 0.000 0.000 0.246 151 D C 0.915 177.144 176.300 -0.120 0.000 1.270 151 D CA 0.713 54.603 54.000 -0.182 0.000 0.833 151 D CB -0.167 40.519 40.800 -0.190 0.000 1.040 151 D HN 0.637 nan 8.370 nan 0.000 0.487 152 G N 0.525 109.276 108.800 -0.083 0.000 2.642 152 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 152 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 152 G C -0.316 174.531 174.900 -0.088 0.000 1.338 152 G CA -0.333 44.726 45.100 -0.068 0.000 0.883 152 G HN 0.538 nan 8.290 nan 0.000 0.570 153 L N 1.715 122.880 121.223 -0.097 0.000 2.505 153 L HA 0.443 4.783 4.340 0.000 0.000 0.275 153 L C 0.876 177.638 176.870 -0.180 0.000 1.264 153 L CA 0.168 54.950 54.840 -0.097 0.000 1.148 153 L CB -0.841 41.171 42.059 -0.078 0.000 1.377 153 L HN 0.549 nan 8.230 nan 0.000 0.442 154 R N 2.979 123.368 120.500 -0.185 0.000 2.787 154 R HA 0.829 5.169 4.340 0.000 0.000 0.271 154 R C -1.231 174.975 176.300 -0.156 0.000 0.993 154 R CA -0.841 55.055 56.100 -0.341 0.000 0.993 154 R CB 2.091 32.152 30.300 -0.399 0.000 1.155 154 R HN 0.269 nan 8.270 nan 0.000 0.486 155 V N 0.126 119.938 119.914 -0.169 0.000 2.851 155 V HA 0.446 4.566 4.120 0.000 0.000 0.290 155 V C -1.352 174.677 176.094 -0.110 0.000 1.330 155 V CA -0.363 61.924 62.300 -0.022 0.000 0.944 155 V CB 2.018 33.966 31.823 0.207 0.000 1.090 155 V HN 0.981 nan 8.190 nan 0.000 0.436 156 S N 6.590 122.250 115.700 -0.067 0.000 2.638 156 S HA 0.987 5.457 4.470 0.000 0.000 0.302 156 S C -1.232 173.484 174.600 0.193 0.000 1.096 156 S CA -0.897 57.243 58.200 -0.100 0.000 0.953 156 S CB 2.171 65.213 63.200 -0.263 0.000 1.107 156 S HN 1.383 nan 8.310 nan 0.000 0.503 157 L N 0.947 122.351 121.223 0.301 0.000 2.455 157 L HA 0.730 5.070 4.340 0.000 0.000 0.264 157 L C 0.694 177.611 176.870 0.077 0.000 0.968 157 L CA -0.021 54.940 54.840 0.201 0.000 0.827 157 L CB 1.770 43.926 42.059 0.163 0.000 1.317 157 L HN 0.945 nan 8.230 nan 0.000 0.407 158 G N 2.183 110.987 108.800 0.007 0.000 2.624 158 G HA2 0.123 4.083 3.960 0.000 0.000 0.216 158 G HA3 0.123 4.083 3.960 0.000 0.000 0.216 158 G C -0.186 174.633 174.900 -0.135 0.000 1.274 158 G CA 0.544 45.622 45.100 -0.037 0.000 0.856 158 G HN 0.571 nan 8.290 nan 0.000 0.555 159 E N -2.323 117.715 120.200 -0.270 0.000 2.429 159 E HA 0.557 4.907 4.350 0.000 0.000 0.276 159 E C -1.675 174.426 176.600 -0.831 0.000 0.953 159 E CA -0.729 55.373 56.400 -0.497 0.000 0.787 159 E CB 2.512 31.928 29.700 -0.474 0.000 1.307 159 E HN 0.330 nan 8.360 nan 0.000 0.458 160 V N 3.620 122.929 119.914 -1.009 0.000 2.524 160 V HA 0.569 4.689 4.120 0.000 0.000 0.297 160 V C -1.870 173.522 176.094 -1.170 0.000 1.035 160 V CA -0.349 61.266 62.300 -1.143 0.000 0.867 160 V CB 0.603 31.859 31.823 -0.946 0.000 1.004 160 V HN 0.650 nan 8.190 nan 0.000 0.426 161 Y N 4.751 124.553 120.300 -0.830 0.000 2.457 161 Y HA 0.895 5.445 4.550 0.000 0.000 0.333 161 Y C 0.523 175.791 175.900 -1.053 0.000 1.119 161 Y CA -0.379 57.137 58.100 -0.974 0.000 1.143 161 Y CB 1.807 39.613 38.460 -1.089 0.000 1.230 161 Y HN 0.860 nan 8.280 nan 0.000 0.469 162 A N 1.945 124.333 122.820 -0.720 0.000 2.384 162 A HA 0.835 5.155 4.320 0.000 0.000 0.312 162 A C -1.840 175.423 177.584 -0.536 0.000 1.113 162 A CA -0.670 51.158 52.037 -0.348 0.000 0.779 162 A CB 1.340 20.454 19.000 0.191 0.000 1.307 162 A HN 0.747 nan 8.150 nan 0.000 0.436 163 W N 0.789 122.163 121.300 0.123 0.000 2.884 163 W HA 0.584 5.244 4.660 0.000 0.000 0.336 163 W C -0.070 176.562 176.519 0.189 0.000 1.038 163 W CA -0.442 56.985 57.345 0.136 0.000 1.247 163 W CB 2.078 31.621 29.460 0.138 0.000 1.351 163 W HN 1.289 nan 8.180 nan 0.000 0.446 164 G N 2.366 111.395 108.800 0.381 0.000 2.633 164 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 164 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 164 G C -2.097 172.983 174.900 0.301 0.000 1.501 164 G CA -1.050 44.128 45.100 0.130 0.000 0.887 164 G HN 0.299 nan 8.290 nan 0.000 0.561 165 L N 0.767 122.136 121.223 0.243 0.000 2.483 165 L HA 0.485 4.825 4.340 0.000 0.000 0.276 165 L C 0.750 177.760 176.870 0.233 0.000 1.213 165 L CA -0.096 54.978 54.840 0.390 0.000 0.843 165 L CB 0.982 43.343 42.059 0.503 0.000 1.107 165 L HN 0.670 nan 8.230 nan 0.000 0.487 166 E N 3.371 123.657 120.200 0.144 0.000 2.301 166 E HA 0.160 4.510 4.350 0.000 0.000 0.275 166 E C -0.556 176.024 176.600 -0.034 0.000 1.030 166 E CA -0.465 55.829 56.400 -0.176 0.000 0.852 166 E CB 0.473 30.034 29.700 -0.232 0.000 1.060 166 E HN 0.741 nan 8.360 nan 0.000 0.401 167 H N 1.459 120.377 119.070 -0.253 0.000 2.639 167 H HA 0.008 4.565 4.556 0.000 0.000 0.373 167 H C 0.193 175.436 175.328 -0.141 0.000 1.372 167 H CA -0.543 55.419 56.048 -0.144 0.000 1.448 167 H CB 0.488 30.177 29.762 -0.123 0.000 1.544 167 H HN 0.586 nan 8.280 nan 0.000 0.615 168 H N 0.567 119.564 119.070 -0.121 0.000 3.167 168 H HA -0.128 4.428 4.556 0.000 0.000 0.306 168 H C 0.592 175.754 175.328 -0.276 0.000 0.965 168 H CA -0.268 55.638 56.048 -0.237 0.000 1.408 168 H CB 0.522 30.267 29.762 -0.028 0.000 1.406 168 H HN 0.652 nan 8.280 nan 0.000 0.576 169 H N 3.648 122.711 119.070 -0.013 0.000 2.266 169 H HA -0.036 4.520 4.556 0.000 0.000 0.308 169 H C 0.817 175.739 175.328 -0.677 0.000 1.057 169 H CA 0.763 56.646 56.048 -0.275 0.000 1.330 169 H CB -0.900 28.821 29.762 -0.068 0.000 1.400 169 H HN 0.968 nan 8.280 nan 0.000 0.503 170 H N 0.000 119.127 119.070 0.095 0.000 2.539 170 H HA 0.000 4.556 4.556 0.000 0.000 0.296 170 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 170 H CB 0.000 29.458 29.762 -0.506 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496