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 3ex7_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDFYLRYYVG HKGKFGHEFL EFEFRPDGKL RYANNSNYKN DVMIRKEAYV DATA SEQUENCE HKSVMEELKR IIDDSEITKE DDALWPPPDR VGRQELEIVI GDEHISFTTS DATA SEQUENCE KIGSLIDVNQ SKDPEGLRVF YYLVQDLKCL VFSLIGLHFK IKPI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.678 174.600 0.129 0.000 1.055 3 S CA 0.000 58.254 58.200 0.090 0.000 1.107 3 S CB 0.000 63.236 63.200 0.060 0.000 0.593 4 D N 2.055 122.534 120.400 0.132 0.000 2.425 4 D HA 0.550 5.123 4.640 -0.111 0.000 0.247 4 D C -0.826 175.625 176.300 0.252 0.000 1.147 4 D CA 0.508 54.610 54.000 0.169 0.000 0.879 4 D CB 0.389 41.263 40.800 0.123 0.000 1.179 4 D HN 0.365 nan 8.370 nan 0.000 0.456 5 F N 3.555 123.580 119.950 0.125 0.000 2.532 5 F HA 0.528 5.003 4.527 -0.087 0.000 0.321 5 F C -1.604 174.345 175.800 0.247 0.000 1.089 5 F CA -0.922 57.165 58.000 0.145 0.000 0.926 5 F CB 1.193 40.242 39.000 0.083 0.000 1.168 5 F HN 0.249 nan 8.300 nan 0.000 0.459 6 Y N 6.613 126.495 120.300 -0.696 0.000 2.479 6 Y HA 0.660 5.199 4.550 -0.017 0.000 0.338 6 Y C -2.278 173.270 175.900 -0.587 0.000 1.055 6 Y CA -1.170 56.684 58.100 -0.410 0.000 1.023 6 Y CB 1.618 40.010 38.460 -0.114 0.000 1.287 6 Y HN 0.836 nan 8.280 nan 0.000 0.447 7 L N 6.728 127.382 121.223 -0.948 0.000 2.455 7 L HA 0.721 4.994 4.340 -0.111 0.000 0.264 7 L C -1.757 174.811 176.870 -0.504 0.000 0.968 7 L CA -0.654 53.857 54.840 -0.548 0.000 0.827 7 L CB 1.863 43.843 42.059 -0.132 0.000 1.317 7 L HN 0.831 nan 8.230 nan 0.000 0.407 8 R N 3.147 123.490 120.500 -0.263 0.000 2.621 8 R HA 0.427 4.700 4.340 -0.111 0.000 0.284 8 R C -2.298 173.989 176.300 -0.023 0.000 0.998 8 R CA -0.555 55.472 56.100 -0.122 0.000 0.895 8 R CB 1.993 32.277 30.300 -0.026 0.000 1.195 8 R HN 0.677 nan 8.270 nan 0.000 0.450 9 Y N 3.934 123.999 120.300 -0.391 0.000 2.425 9 Y HA 0.461 4.945 4.550 -0.110 0.000 0.344 9 Y C -1.983 173.718 175.900 -0.333 0.000 0.969 9 Y CA -0.839 57.006 58.100 -0.425 0.000 1.052 9 Y CB 1.619 39.626 38.460 -0.756 0.000 1.215 9 Y HN 0.635 nan 8.280 nan 0.000 0.451 10 Y N 6.083 125.751 120.300 -1.053 0.000 2.457 10 Y HA 0.709 5.199 4.550 -0.100 0.000 0.343 10 Y C -2.253 173.149 175.900 -0.830 0.000 0.994 10 Y CA -0.976 56.700 58.100 -0.706 0.000 1.031 10 Y CB 1.711 39.956 38.460 -0.357 0.000 1.246 10 Y HN 0.670 nan 8.280 nan 0.000 0.449 11 V N 5.789 125.074 119.914 -1.048 0.000 2.841 11 V HA 1.018 5.071 4.120 -0.111 0.000 0.310 11 V C -0.686 174.919 176.094 -0.814 0.000 1.090 11 V CA 0.311 62.210 62.300 -0.668 0.000 0.930 11 V CB 1.600 33.325 31.823 -0.163 0.000 1.014 11 V HN 1.291 nan 8.190 nan 0.000 0.425 12 G N 4.462 113.015 108.800 -0.412 0.000 2.349 12 G HA2 0.610 4.503 3.960 -0.111 0.000 0.294 12 G HA3 0.610 4.503 3.960 -0.111 0.000 0.294 12 G C -1.479 173.547 174.900 0.210 0.000 1.380 12 G CA -0.007 44.998 45.100 -0.158 0.000 0.811 12 G HN 1.592 nan 8.290 nan 0.000 0.519 13 H N -1.413 117.810 119.070 0.256 0.000 2.948 13 H HA 0.639 5.129 4.556 -0.110 0.000 0.315 13 H C -1.621 173.876 175.328 0.281 0.000 1.360 13 H CA -0.964 55.219 56.048 0.226 0.000 1.125 13 H CB 1.516 31.363 29.762 0.142 0.000 1.844 13 H HN 0.471 nan 8.280 nan 0.000 0.529 14 K N 0.749 121.321 120.400 0.286 0.000 2.535 14 K HA 0.561 4.815 4.320 -0.111 0.000 0.253 14 K C -0.525 176.202 176.600 0.212 0.000 0.953 14 K CA -0.363 56.039 56.287 0.191 0.000 0.863 14 K CB 2.374 34.907 32.500 0.055 0.000 1.111 14 K HN 0.815 nan 8.250 nan 0.000 0.431 15 G N 0.860 109.799 108.800 0.232 0.000 3.085 15 G HA2 0.106 3.999 3.960 -0.111 0.000 0.264 15 G HA3 0.106 3.999 3.960 -0.111 0.000 0.264 15 G C 0.194 175.077 174.900 -0.028 0.000 1.206 15 G CA -0.535 44.629 45.100 0.107 0.000 0.809 15 G HN 0.479 nan 8.290 nan 0.000 0.592 16 K N -1.068 119.194 120.400 -0.230 0.000 2.189 16 K HA -0.114 4.140 4.320 -0.111 0.000 0.207 16 K C 0.807 177.117 176.600 -0.483 0.000 1.046 16 K CA 1.814 57.806 56.287 -0.491 0.000 0.928 16 K CB -0.273 31.665 32.500 -0.937 0.000 0.720 16 K HN 0.262 nan 8.250 nan 0.000 0.458 17 F N 0.219 120.258 119.950 0.148 0.000 2.850 17 F HA 0.344 4.803 4.527 -0.112 0.000 0.306 17 F C 0.921 176.787 175.800 0.109 0.000 1.162 17 F CA -0.023 58.059 58.000 0.136 0.000 1.327 17 F CB 0.595 39.719 39.000 0.207 0.000 0.953 17 F HN 0.201 nan 8.300 nan 0.000 0.507 18 G N 0.462 109.378 108.800 0.194 0.000 2.542 18 G HA2 -0.294 3.600 3.960 -0.111 0.000 0.235 18 G HA3 -0.294 3.600 3.960 -0.111 0.000 0.235 18 G C -0.500 174.526 174.900 0.210 0.000 1.286 18 G CA -0.528 44.676 45.100 0.173 0.000 0.904 18 G HN 0.555 nan 8.290 nan 0.000 0.577 19 H N 2.338 121.469 119.070 0.102 0.000 3.008 19 H HA 0.401 4.887 4.556 -0.116 0.000 0.268 19 H C 0.022 175.411 175.328 0.102 0.000 1.323 19 H CA -0.112 56.021 56.048 0.142 0.000 1.401 19 H CB -0.235 29.679 29.762 0.254 0.000 1.556 19 H HN 0.405 nan 8.280 nan 0.000 0.502 20 E N 6.346 126.518 120.200 -0.047 0.000 2.105 20 E HA 0.147 4.430 4.350 -0.111 0.000 0.285 20 E C -0.940 175.484 176.600 -0.294 0.000 1.055 20 E CA -0.401 55.827 56.400 -0.286 0.000 0.843 20 E CB 0.610 30.099 29.700 -0.352 0.000 1.067 20 E HN 0.420 nan 8.360 nan 0.000 0.398 21 F N 0.737 120.433 119.950 -0.423 0.000 2.613 21 F HA 0.611 5.079 4.527 -0.098 0.000 0.310 21 F C -1.622 173.957 175.800 -0.370 0.000 1.085 21 F CA -1.663 56.044 58.000 -0.488 0.000 0.945 21 F CB 0.975 39.589 39.000 -0.643 0.000 1.298 21 F HN 0.203 nan 8.300 nan 0.000 0.455 22 L N 1.980 123.106 121.223 -0.161 0.000 2.346 22 L HA 0.737 5.010 4.340 -0.111 0.000 0.276 22 L C -1.062 175.773 176.870 -0.059 0.000 1.006 22 L CA -0.124 54.651 54.840 -0.108 0.000 0.817 22 L CB 1.838 43.917 42.059 0.034 0.000 1.272 22 L HN 0.942 nan 8.230 nan 0.000 0.421 23 E N 3.639 123.840 120.200 0.002 0.000 2.366 23 E HA 0.632 4.915 4.350 -0.111 0.000 0.278 23 E C -1.958 174.679 176.600 0.062 0.000 0.923 23 E CA -0.660 55.730 56.400 -0.018 0.000 0.761 23 E CB 1.832 31.613 29.700 0.136 0.000 1.231 23 E HN 0.509 nan 8.360 nan 0.000 0.443 24 F N 0.336 120.352 119.950 0.111 0.000 2.686 24 F HA 0.697 5.161 4.527 -0.105 0.000 0.311 24 F C -1.329 174.483 175.800 0.020 0.000 1.128 24 F CA -0.913 57.122 58.000 0.059 0.000 0.946 24 F CB 1.558 40.614 39.000 0.093 0.000 1.336 24 F HN 0.386 nan 8.300 nan 0.000 0.457 25 E N 1.144 121.466 120.200 0.204 0.000 2.347 25 E HA 0.435 4.718 4.350 -0.111 0.000 0.285 25 E C -2.438 174.117 176.600 -0.076 0.000 0.925 25 E CA -0.584 55.845 56.400 0.048 0.000 0.779 25 E CB 1.761 31.496 29.700 0.058 0.000 1.233 25 E HN 0.615 nan 8.360 nan 0.000 0.414 26 F N 3.853 123.805 119.950 0.003 0.000 2.332 26 F HA 0.444 4.900 4.527 -0.119 0.000 0.368 26 F C 0.747 176.592 175.800 0.074 0.000 1.110 26 F CA -0.830 57.214 58.000 0.073 0.000 1.087 26 F CB 0.888 39.988 39.000 0.166 0.000 1.235 26 F HN 0.184 nan 8.300 nan 0.000 0.470 27 R N 3.529 124.214 120.500 0.308 0.000 2.637 27 R HA 0.216 4.490 4.340 -0.111 0.000 0.269 27 R C -1.689 174.823 176.300 0.355 0.000 1.089 27 R CA -1.953 54.368 56.100 0.368 0.000 1.177 27 R CB 0.024 30.485 30.300 0.268 0.000 1.091 27 R HN 0.245 nan 8.270 nan 0.000 0.540 28 P HA -0.119 nan 4.420 nan 0.000 0.220 28 P C 0.344 177.783 177.300 0.231 0.000 1.148 28 P CA 1.184 64.451 63.100 0.278 0.000 0.803 28 P CB 0.097 31.925 31.700 0.214 0.000 0.782 29 D N -1.475 119.061 120.400 0.226 0.000 2.352 29 D HA 0.044 4.617 4.640 -0.111 0.000 0.232 29 D C 1.393 177.862 176.300 0.282 0.000 1.055 29 D CA 0.673 54.807 54.000 0.224 0.000 0.891 29 D CB -1.137 39.807 40.800 0.239 0.000 0.897 29 D HN 0.219 nan 8.370 nan 0.000 0.529 30 G N 0.366 109.336 108.800 0.283 0.000 2.176 30 G HA2 -0.351 3.543 3.960 -0.111 0.000 0.253 30 G HA3 -0.351 3.543 3.960 -0.111 0.000 0.253 30 G C 0.206 175.258 174.900 0.253 0.000 0.979 30 G CA 0.178 45.455 45.100 0.294 0.000 0.641 30 G HN 0.647 nan 8.290 nan 0.000 0.530 31 K N 0.376 120.863 120.400 0.145 0.000 2.383 31 K HA 0.505 4.759 4.320 -0.111 0.000 0.286 31 K C -0.007 176.530 176.600 -0.107 0.000 1.051 31 K CA -0.714 55.435 56.287 -0.230 0.000 0.974 31 K CB 0.300 32.571 32.500 -0.383 0.000 0.968 31 K HN 0.240 nan 8.250 nan 0.000 0.475 32 L N 5.460 126.569 121.223 -0.191 0.000 2.272 32 L HA 0.381 4.655 4.340 -0.111 0.000 0.289 32 L C -0.890 175.875 176.870 -0.176 0.000 1.032 32 L CA -0.024 54.629 54.840 -0.312 0.000 0.810 32 L CB 1.024 42.817 42.059 -0.443 0.000 1.205 32 L HN 0.616 nan 8.230 nan 0.000 0.422 33 R N 4.876 125.313 120.500 -0.106 0.000 2.445 33 R HA 0.382 4.656 4.340 -0.111 0.000 0.308 33 R C -1.689 174.687 176.300 0.128 0.000 0.961 33 R CA -0.717 55.394 56.100 0.018 0.000 0.862 33 R CB 1.998 32.319 30.300 0.034 0.000 1.144 33 R HN 0.704 nan 8.270 nan 0.000 0.447 34 Y N 1.136 121.439 120.300 0.004 0.000 2.409 34 Y HA 0.666 5.150 4.550 -0.110 0.000 0.343 34 Y C -1.517 174.411 175.900 0.046 0.000 0.973 34 Y CA -0.690 57.452 58.100 0.070 0.000 1.064 34 Y CB 1.943 40.425 38.460 0.035 0.000 1.207 34 Y HN 0.712 nan 8.280 nan 0.000 0.452 35 A N 5.131 127.674 122.820 -0.461 0.000 2.455 35 A HA 0.496 4.749 4.320 -0.111 0.000 0.300 35 A C -1.927 175.271 177.584 -0.644 0.000 1.040 35 A CA -0.841 50.965 52.037 -0.384 0.000 0.697 35 A CB 1.332 20.311 19.000 -0.034 0.000 1.265 35 A HN 0.724 nan 8.150 nan 0.000 0.407 36 N N 2.056 120.412 118.700 -0.574 0.000 2.540 36 N HA 0.230 4.904 4.740 -0.111 0.000 0.275 36 N C -1.614 173.580 175.510 -0.527 0.000 1.053 36 N CA -0.260 52.475 53.050 -0.525 0.000 0.876 36 N CB 1.311 39.592 38.487 -0.344 0.000 1.284 36 N HN 0.698 nan 8.380 nan 0.000 0.518 37 N N 1.238 119.414 118.700 -0.874 0.000 2.430 37 N HA 0.535 5.209 4.740 -0.111 0.000 0.292 37 N C -1.626 173.589 175.510 -0.492 0.000 1.051 37 N CA -0.096 52.493 53.050 -0.768 0.000 0.917 37 N CB 1.129 38.887 38.487 -1.216 0.000 1.164 37 N HN 0.381 nan 8.380 nan 0.000 0.484 38 S N 2.000 117.544 115.700 -0.259 0.000 2.535 38 S HA 0.393 4.797 4.470 -0.111 0.000 0.272 38 S C -1.226 173.362 174.600 -0.021 0.000 1.149 38 S CA -0.784 57.349 58.200 -0.111 0.000 0.888 38 S CB 0.515 63.664 63.200 -0.084 0.000 1.110 38 S HN 0.626 nan 8.310 nan 0.000 0.463 39 N N 2.288 121.031 118.700 0.072 0.000 2.275 39 N HA 0.111 4.785 4.740 -0.111 0.000 0.236 39 N C -0.679 174.915 175.510 0.140 0.000 1.154 39 N CA -0.174 52.934 53.050 0.097 0.000 0.866 39 N CB 0.121 38.674 38.487 0.109 0.000 1.093 39 N HN 0.689 nan 8.380 nan 0.000 0.515 40 Y N 3.052 123.305 120.300 -0.079 0.000 2.805 40 Y HA -0.133 4.350 4.550 -0.111 0.000 0.331 40 Y C 0.798 176.560 175.900 -0.229 0.000 1.241 40 Y CA 0.217 58.069 58.100 -0.413 0.000 1.546 40 Y CB 0.240 38.322 38.460 -0.630 0.000 1.248 40 Y HN 0.093 nan 8.280 nan 0.000 0.559 41 K N 4.808 124.825 120.400 -0.639 0.000 3.078 41 K HA -0.408 3.846 4.320 -0.111 0.000 0.261 41 K C 0.008 176.510 176.600 -0.163 0.000 0.947 41 K CA 1.025 57.066 56.287 -0.410 0.000 0.702 41 K CB -1.318 30.848 32.500 -0.556 0.000 1.318 41 K HN 0.932 nan 8.250 nan 0.000 0.473 42 N N -0.632 118.027 118.700 -0.069 0.000 2.850 42 N HA -0.168 4.505 4.740 -0.111 0.000 0.249 42 N C -0.020 175.481 175.510 -0.015 0.000 1.060 42 N CA 1.486 54.524 53.050 -0.020 0.000 0.825 42 N CB -0.672 37.800 38.487 -0.025 0.000 1.132 42 N HN 0.537 nan 8.380 nan 0.000 0.564 43 D N 0.060 120.453 120.400 -0.012 0.000 2.349 43 D HA 0.316 4.890 4.640 -0.111 0.000 0.239 43 D C 0.617 176.906 176.300 -0.017 0.000 1.315 43 D CA 0.334 54.328 54.000 -0.010 0.000 0.937 43 D CB 0.958 41.761 40.800 0.005 0.000 1.133 43 D HN 0.060 nan 8.370 nan 0.000 0.489 44 V N -1.462 118.433 119.914 -0.033 0.000 3.074 44 V HA 0.503 4.556 4.120 -0.111 0.000 0.314 44 V C 0.041 176.089 176.094 -0.077 0.000 1.117 44 V CA -1.247 61.028 62.300 -0.042 0.000 1.014 44 V CB 1.531 33.338 31.823 -0.028 0.000 1.057 44 V HN 0.549 nan 8.190 nan 0.000 0.438 45 M N 2.506 122.054 119.600 -0.086 0.000 2.248 45 M HA 0.368 4.781 4.480 -0.111 0.000 0.343 45 M C -0.778 175.462 176.300 -0.100 0.000 1.243 45 M CA 0.905 56.129 55.300 -0.126 0.000 1.025 45 M CB -0.522 32.026 32.600 -0.087 0.000 1.759 45 M HN 0.620 nan 8.290 nan 0.000 0.452 46 I N 5.949 126.443 120.570 -0.126 0.000 2.389 46 I HA 0.445 4.548 4.170 -0.111 0.000 0.288 46 I C -0.339 175.746 176.117 -0.055 0.000 0.999 46 I CA -0.484 60.774 61.300 -0.070 0.000 1.129 46 I CB 1.287 39.267 38.000 -0.033 0.000 1.288 46 I HN 0.649 nan 8.210 nan 0.000 0.444 47 R N 6.043 126.526 120.500 -0.029 0.000 2.534 47 R HA 0.675 4.948 4.340 -0.111 0.000 0.301 47 R C -1.096 175.178 176.300 -0.043 0.000 0.961 47 R CA -0.999 55.103 56.100 0.003 0.000 0.871 47 R CB 2.498 32.799 30.300 0.002 0.000 1.170 47 R HN 0.484 nan 8.270 nan 0.000 0.446 48 K N 2.074 122.476 120.400 0.003 0.000 2.464 48 K HA 0.304 4.558 4.320 -0.111 0.000 0.253 48 K C -1.007 175.564 176.600 -0.047 0.000 0.933 48 K CA -0.824 55.275 56.287 -0.312 0.000 0.801 48 K CB 2.825 34.861 32.500 -0.774 0.000 1.271 48 K HN 0.708 nan 8.250 nan 0.000 0.430 49 E N 0.596 120.841 120.200 0.075 0.000 2.445 49 E HA 0.848 5.132 4.350 -0.111 0.000 0.279 49 E C -1.560 175.187 176.600 0.246 0.000 1.018 49 E CA -1.357 55.121 56.400 0.130 0.000 0.816 49 E CB 2.002 31.725 29.700 0.038 0.000 1.356 49 E HN 0.584 nan 8.360 nan 0.000 0.462 50 A N 0.103 122.939 122.820 0.026 0.000 2.522 50 A HA 0.502 4.755 4.320 -0.111 0.000 0.291 50 A C -2.264 175.202 177.584 -0.196 0.000 1.039 50 A CA -0.918 51.106 52.037 -0.022 0.000 0.643 50 A CB 0.702 19.662 19.000 -0.066 0.000 1.310 50 A HN 0.524 nan 8.150 nan 0.000 0.436 51 Y N 0.753 121.063 120.300 0.017 0.000 2.385 51 Y HA 0.460 4.944 4.550 -0.109 0.000 0.341 51 Y C 0.842 176.754 175.900 0.020 0.000 0.965 51 Y CA -0.251 57.872 58.100 0.039 0.000 1.180 51 Y CB 1.548 40.036 38.460 0.046 0.000 1.139 51 Y HN 0.713 nan 8.280 nan 0.000 0.502 52 V N 0.893 120.913 119.914 0.177 0.000 2.834 52 V HA 0.289 4.343 4.120 -0.111 0.000 0.301 52 V C 0.404 176.612 176.094 0.190 0.000 1.066 52 V CA -0.817 61.580 62.300 0.162 0.000 1.052 52 V CB 1.074 33.021 31.823 0.206 0.000 1.021 52 V HN 0.779 nan 8.190 nan 0.000 0.480 53 H N 3.193 122.305 119.070 0.069 0.000 2.690 53 H HA 0.161 4.651 4.556 -0.110 0.000 0.365 53 H C 1.334 176.688 175.328 0.044 0.000 1.142 53 H CA 0.535 56.613 56.048 0.051 0.000 1.417 53 H CB 1.441 31.216 29.762 0.022 0.000 1.446 53 H HN 0.961 nan 8.280 nan 0.000 0.599 54 K N 1.238 121.307 120.400 -0.552 0.000 2.173 54 K HA -0.192 4.062 4.320 -0.111 0.000 0.207 54 K C 1.790 178.363 176.600 -0.046 0.000 1.046 54 K CA 1.998 58.121 56.287 -0.274 0.000 0.929 54 K CB -0.205 32.091 32.500 -0.340 0.000 0.720 54 K HN 0.497 nan 8.250 nan 0.000 0.453 55 S N 1.015 116.868 115.700 0.255 0.000 2.399 55 S HA -0.095 4.309 4.470 -0.111 0.000 0.231 55 S C 2.116 176.757 174.600 0.068 0.000 1.022 55 S CA 1.063 59.382 58.200 0.198 0.000 0.983 55 S CB -0.666 62.674 63.200 0.234 0.000 0.803 55 S HN 0.171 nan 8.310 nan 0.000 0.480 56 V N 2.345 122.316 119.914 0.095 0.000 2.261 56 V HA -0.168 3.886 4.120 -0.111 0.000 0.246 56 V C 2.786 178.820 176.094 -0.100 0.000 1.047 56 V CA 1.924 64.232 62.300 0.013 0.000 1.015 56 V CB -0.806 31.067 31.823 0.084 0.000 0.642 56 V HN 0.417 nan 8.190 nan 0.000 0.446 57 M N -0.153 119.398 119.600 -0.081 0.000 2.089 57 M HA -0.244 4.170 4.480 -0.111 0.000 0.257 57 M C 2.166 178.274 176.300 -0.321 0.000 1.071 57 M CA 1.897 57.077 55.300 -0.200 0.000 1.096 57 M CB -1.355 31.200 32.600 -0.075 0.000 1.330 57 M HN 0.487 nan 8.290 nan 0.000 0.403 58 E N -0.230 119.851 120.200 -0.198 0.000 2.031 58 E HA -0.245 4.039 4.350 -0.111 0.000 0.193 58 E C 1.940 178.411 176.600 -0.214 0.000 0.994 58 E CA 1.532 57.813 56.400 -0.199 0.000 0.800 58 E CB -0.234 29.405 29.700 -0.102 0.000 0.752 58 E HN 0.452 nan 8.360 nan 0.000 0.447 59 E N 1.098 121.200 120.200 -0.163 0.000 2.118 59 E HA -0.205 4.079 4.350 -0.111 0.000 0.195 59 E C 1.906 178.386 176.600 -0.201 0.000 0.992 59 E CA 0.678 56.990 56.400 -0.146 0.000 0.804 59 E CB -0.178 29.460 29.700 -0.102 0.000 0.741 59 E HN 0.189 nan 8.360 nan 0.000 0.458 60 L N 0.920 121.965 121.223 -0.296 0.000 2.056 60 L HA -0.084 4.190 4.340 -0.111 0.000 0.207 60 L C 2.250 178.903 176.870 -0.361 0.000 1.078 60 L CA 2.042 56.666 54.840 -0.360 0.000 0.749 60 L CB -0.628 41.089 42.059 -0.571 0.000 0.901 60 L HN 0.086 nan 8.230 nan 0.000 0.433 61 K N -0.546 119.527 120.400 -0.545 0.000 2.063 61 K HA -0.252 4.002 4.320 -0.111 0.000 0.208 61 K C 2.451 178.934 176.600 -0.195 0.000 1.048 61 K CA 1.663 57.653 56.287 -0.495 0.000 0.928 61 K CB -0.205 31.972 32.500 -0.538 0.000 0.713 61 K HN 0.317 nan 8.250 nan 0.000 0.442 62 R N 0.713 121.111 120.500 -0.170 0.000 2.096 62 R HA -0.096 4.177 4.340 -0.111 0.000 0.235 62 R C 2.221 178.479 176.300 -0.070 0.000 1.127 62 R CA 1.353 57.395 56.100 -0.097 0.000 0.968 62 R CB -0.199 30.047 30.300 -0.091 0.000 0.861 62 R HN 0.247 nan 8.270 nan 0.000 0.440 63 I N 0.438 120.956 120.570 -0.087 0.000 2.315 63 I HA -0.273 3.830 4.170 -0.111 0.000 0.248 63 I C 2.161 178.264 176.117 -0.024 0.000 1.117 63 I CA 1.122 62.385 61.300 -0.061 0.000 1.404 63 I CB -0.081 37.869 38.000 -0.083 0.000 1.071 63 I HN 0.236 nan 8.210 nan 0.000 0.419 64 I N 0.373 120.941 120.570 -0.003 0.000 2.233 64 I HA -0.263 3.840 4.170 -0.111 0.000 0.243 64 I C 2.071 178.227 176.117 0.065 0.000 1.093 64 I CA 1.207 62.545 61.300 0.064 0.000 1.380 64 I CB -0.469 37.624 38.000 0.156 0.000 1.067 64 I HN 0.196 nan 8.210 nan 0.000 0.413 65 D N 1.110 121.534 120.400 0.040 0.000 2.104 65 D HA -0.203 4.370 4.640 -0.111 0.000 0.194 65 D C 1.719 178.036 176.300 0.029 0.000 0.994 65 D CA 1.413 55.436 54.000 0.038 0.000 0.830 65 D CB -0.426 40.382 40.800 0.014 0.000 0.959 65 D HN 0.279 nan 8.370 nan 0.000 0.452 66 D N -0.245 120.160 120.400 0.009 0.000 2.178 66 D HA -0.105 4.469 4.640 -0.111 0.000 0.201 66 D C 2.164 178.473 176.300 0.016 0.000 0.980 66 D CA 1.189 55.191 54.000 0.004 0.000 0.842 66 D CB -0.270 40.521 40.800 -0.015 0.000 0.948 66 D HN 0.236 nan 8.370 nan 0.000 0.472 67 S N -0.112 115.604 115.700 0.027 0.000 2.436 67 S HA -0.086 4.318 4.470 -0.111 0.000 0.228 67 S C 0.760 175.400 174.600 0.067 0.000 1.014 67 S CA 0.509 58.733 58.200 0.041 0.000 0.950 67 S CB -0.089 63.136 63.200 0.041 0.000 0.784 67 S HN 0.288 nan 8.310 nan 0.000 0.504 68 E N -0.379 119.867 120.200 0.076 0.000 2.694 68 E HA -0.191 4.092 4.350 -0.111 0.000 0.272 68 E C 0.412 177.091 176.600 0.131 0.000 1.040 68 E CA 0.565 57.021 56.400 0.094 0.000 0.809 68 E CB -1.991 27.756 29.700 0.079 0.000 1.389 68 E HN 0.590 nan 8.360 nan 0.000 0.413 69 I N 0.791 121.448 120.570 0.145 0.000 2.454 69 I HA -0.191 3.913 4.170 -0.111 0.000 0.254 69 I C 2.463 178.757 176.117 0.294 0.000 1.156 69 I CA 2.441 63.854 61.300 0.188 0.000 1.433 69 I CB -0.208 37.882 38.000 0.151 0.000 1.082 69 I HN 0.361 nan 8.210 nan 0.000 0.432 70 T N -2.797 111.902 114.554 0.242 0.000 3.051 70 T HA -0.114 4.170 4.350 -0.111 0.000 0.269 70 T C 1.665 176.474 174.700 0.182 0.000 1.127 70 T CA 0.902 63.140 62.100 0.229 0.000 1.107 70 T CB -0.521 68.440 68.868 0.154 0.000 0.898 70 T HN 0.386 nan 8.240 nan 0.000 0.517 71 K N 0.634 121.136 120.400 0.171 0.000 2.444 71 K HA 0.152 4.405 4.320 -0.111 0.000 0.193 71 K C 0.492 177.191 176.600 0.165 0.000 1.024 71 K CA 0.239 56.608 56.287 0.136 0.000 1.077 71 K CB 0.269 32.836 32.500 0.112 0.000 0.833 71 K HN 0.443 nan 8.250 nan 0.000 0.517 72 E N 1.082 121.438 120.200 0.260 0.000 2.254 72 E HA 0.242 4.525 4.350 -0.111 0.000 0.261 72 E C -1.071 175.694 176.600 0.275 0.000 1.051 72 E CA -0.385 56.197 56.400 0.303 0.000 0.902 72 E CB 1.487 31.428 29.700 0.402 0.000 1.168 72 E HN -0.017 nan 8.360 nan 0.000 0.423 73 D N -0.880 119.578 120.400 0.098 0.000 2.736 73 D HA 0.119 4.692 4.640 -0.111 0.000 0.223 73 D C -0.824 175.088 176.300 -0.647 0.000 1.231 73 D CA -0.456 53.429 54.000 -0.191 0.000 0.818 73 D CB 1.015 41.724 40.800 -0.151 0.000 1.587 73 D HN 0.318 nan 8.370 nan 0.000 0.463 74 D N 2.145 122.032 120.400 -0.856 0.000 2.328 74 D HA 0.150 4.723 4.640 -0.111 0.000 0.221 74 D C 1.560 177.529 176.300 -0.552 0.000 1.072 74 D CA 0.288 53.519 54.000 -1.282 0.000 0.850 74 D CB -0.044 40.238 40.800 -0.863 0.000 0.922 74 D HN 0.332 nan 8.370 nan 0.000 0.516 75 A N 0.479 123.101 122.820 -0.330 0.000 1.917 75 A HA -0.145 4.108 4.320 -0.111 0.000 0.219 75 A C 1.800 179.359 177.584 -0.042 0.000 1.182 75 A CA 1.107 53.059 52.037 -0.142 0.000 0.633 75 A CB -0.457 18.487 19.000 -0.093 0.000 0.819 75 A HN 0.312 nan 8.150 nan 0.000 0.448 76 L N -1.999 119.239 121.223 0.025 0.000 2.607 76 L HA 0.185 4.459 4.340 -0.111 0.000 0.228 76 L C 0.009 177.051 176.870 0.286 0.000 1.123 76 L CA -0.426 54.499 54.840 0.143 0.000 0.890 76 L CB -0.762 41.393 42.059 0.159 0.000 1.103 76 L HN 0.443 nan 8.230 nan 0.000 0.468 77 W N 1.208 122.498 121.300 -0.017 0.000 2.170 77 W HA 0.305 4.898 4.660 -0.110 0.000 0.336 77 W C -1.600 174.901 176.519 -0.030 0.000 1.283 77 W CA -3.025 54.298 57.345 -0.036 0.000 1.224 77 W CB -1.021 28.396 29.460 -0.073 0.000 1.132 77 W HN -0.077 nan 8.180 nan 0.000 0.571 78 P HA -0.019 nan 4.420 nan 0.000 0.264 78 P C -2.126 175.242 177.300 0.114 0.000 1.183 78 P CA -0.393 62.766 63.100 0.098 0.000 0.763 78 P CB -0.090 31.635 31.700 0.043 0.000 0.807 79 P HA 0.263 nan 4.420 nan 0.000 0.276 79 P C -2.603 174.739 177.300 0.070 0.000 1.252 79 P CA -1.971 61.171 63.100 0.070 0.000 0.802 79 P CB -0.526 31.201 31.700 0.045 0.000 1.035 80 P HA 0.083 nan 4.420 nan 0.000 0.268 80 P C -0.454 176.882 177.300 0.059 0.000 1.208 80 P CA 0.638 63.784 63.100 0.078 0.000 0.777 80 P CB 0.235 31.983 31.700 0.079 0.000 0.875 81 D N -0.175 120.263 120.400 0.063 0.000 2.867 81 D HA 0.275 4.849 4.640 -0.111 0.000 0.308 81 D C 0.888 177.220 176.300 0.053 0.000 1.202 81 D CA -0.683 53.344 54.000 0.046 0.000 1.035 81 D CB 0.415 41.236 40.800 0.036 0.000 1.427 81 D HN 0.035 nan 8.370 nan 0.000 0.570 82 R N -0.579 119.944 120.500 0.038 0.000 2.096 82 R HA -0.013 4.260 4.340 -0.111 0.000 0.235 82 R C 1.952 178.279 176.300 0.044 0.000 1.127 82 R CA 1.096 57.219 56.100 0.039 0.000 0.968 82 R CB -0.494 29.818 30.300 0.020 0.000 0.861 82 R HN 0.248 nan 8.270 nan 0.000 0.440 83 V N -0.215 119.715 119.914 0.027 0.000 2.490 83 V HA -0.076 3.977 4.120 -0.111 0.000 0.250 83 V C 1.284 177.407 176.094 0.049 0.000 1.061 83 V CA 1.736 64.035 62.300 -0.001 0.000 1.064 83 V CB -0.311 31.510 31.823 -0.003 0.000 0.670 83 V HN 0.716 nan 8.190 nan 0.000 0.461 84 G N -0.848 108.017 108.800 0.108 0.000 2.339 84 G HA2 0.291 4.184 3.960 -0.111 0.000 0.275 84 G HA3 0.291 4.184 3.960 -0.111 0.000 0.275 84 G C -1.039 173.965 174.900 0.174 0.000 1.323 84 G CA -0.325 44.887 45.100 0.187 0.000 0.927 84 G HN 0.301 nan 8.290 nan 0.000 0.486 85 R N -0.123 120.510 120.500 0.221 0.000 2.626 85 R HA 0.605 4.878 4.340 -0.111 0.000 0.274 85 R C -1.213 175.242 176.300 0.259 0.000 1.031 85 R CA -0.583 55.656 56.100 0.232 0.000 0.898 85 R CB 1.626 32.072 30.300 0.243 0.000 1.222 85 R HN 0.635 nan 8.270 nan 0.000 0.455 86 Q N 2.041 121.991 119.800 0.249 0.000 2.345 86 Q HA 0.384 4.657 4.340 -0.111 0.000 0.268 86 Q C -1.177 174.988 176.000 0.274 0.000 1.054 86 Q CA -0.884 55.065 55.803 0.242 0.000 0.835 86 Q CB 2.917 31.915 28.738 0.434 0.000 1.339 86 Q HN 0.513 nan 8.270 nan 0.000 0.447 87 E N 1.489 121.801 120.200 0.186 0.000 2.292 87 E HA 0.557 4.841 4.350 -0.111 0.000 0.272 87 E C -1.740 175.011 176.600 0.251 0.000 0.881 87 E CA -0.773 55.748 56.400 0.202 0.000 0.754 87 E CB 2.374 32.111 29.700 0.062 0.000 1.201 87 E HN 0.241 nan 8.360 nan 0.000 0.425 88 L N 1.941 123.422 121.223 0.429 0.000 2.439 88 L HA 0.447 4.721 4.340 -0.111 0.000 0.270 88 L C -1.437 175.649 176.870 0.360 0.000 0.972 88 L CA -0.171 54.954 54.840 0.475 0.000 0.836 88 L CB 1.811 44.311 42.059 0.735 0.000 1.255 88 L HN 0.595 nan 8.230 nan 0.000 0.404 89 E N 4.970 125.294 120.200 0.207 0.000 2.210 89 E HA 0.700 4.983 4.350 -0.111 0.000 0.266 89 E C -1.578 175.062 176.600 0.065 0.000 0.883 89 E CA -0.552 55.914 56.400 0.110 0.000 0.761 89 E CB 1.508 31.323 29.700 0.191 0.000 1.156 89 E HN 0.671 nan 8.360 nan 0.000 0.412 90 I N 3.903 124.456 120.570 -0.029 0.000 2.534 90 I HA 0.313 4.417 4.170 -0.111 0.000 0.288 90 I C -1.064 175.017 176.117 -0.060 0.000 1.077 90 I CA -1.063 60.206 61.300 -0.052 0.000 1.051 90 I CB 2.145 40.162 38.000 0.029 0.000 1.234 90 I HN 0.272 nan 8.210 nan 0.000 0.425 91 V N 6.778 126.679 119.914 -0.022 0.000 2.384 91 V HA 0.427 4.480 4.120 -0.111 0.000 0.287 91 V C 0.008 176.116 176.094 0.024 0.000 1.020 91 V CA -0.430 61.908 62.300 0.064 0.000 0.850 91 V CB 2.024 33.946 31.823 0.165 0.000 0.987 91 V HN 0.453 nan 8.190 nan 0.000 0.436 92 I N 5.191 125.825 120.570 0.105 0.000 2.503 92 I HA 0.425 4.528 4.170 -0.111 0.000 0.277 92 I C 1.206 177.410 176.117 0.144 0.000 1.078 92 I CA 0.548 61.958 61.300 0.183 0.000 1.184 92 I CB 0.339 38.448 38.000 0.181 0.000 1.353 92 I HN 0.876 nan 8.210 nan 0.000 0.490 93 G N 5.976 114.865 108.800 0.148 0.000 3.729 93 G HA2 -0.338 3.555 3.960 -0.111 0.000 0.327 93 G HA3 -0.338 3.555 3.960 -0.111 0.000 0.327 93 G C 0.771 175.721 174.900 0.083 0.000 1.293 93 G CA 0.692 45.857 45.100 0.108 0.000 1.011 93 G HN 0.421 nan 8.290 nan 0.000 0.673 94 D N 1.338 121.781 120.400 0.071 0.000 2.290 94 D HA 0.124 4.698 4.640 -0.111 0.000 0.224 94 D C 1.352 177.695 176.300 0.073 0.000 0.967 94 D CA 0.793 54.827 54.000 0.057 0.000 0.893 94 D CB -0.174 40.651 40.800 0.043 0.000 1.037 94 D HN 0.588 nan 8.370 nan 0.000 0.477 95 E N 1.404 121.648 120.200 0.075 0.000 2.498 95 E HA -0.110 4.173 4.350 -0.111 0.000 0.252 95 E C -0.271 176.390 176.600 0.103 0.000 1.025 95 E CA 0.189 56.635 56.400 0.076 0.000 0.938 95 E CB 0.095 29.831 29.700 0.061 0.000 0.947 95 E HN 0.125 nan 8.360 nan 0.000 0.478 96 H N 5.631 124.698 119.070 -0.004 0.000 2.511 96 H HA 0.381 4.861 4.556 -0.127 0.000 0.328 96 H C -0.820 174.479 175.328 -0.048 0.000 1.044 96 H CA -0.870 55.169 56.048 -0.015 0.000 1.212 96 H CB 0.384 30.128 29.762 -0.030 0.000 1.428 96 H HN 0.522 nan 8.280 nan 0.000 0.483 97 I N 1.928 122.205 120.570 -0.488 0.000 3.002 97 I HA 0.564 4.668 4.170 -0.111 0.000 0.310 97 I C -0.479 175.270 176.117 -0.613 0.000 1.087 97 I CA -1.046 59.960 61.300 -0.490 0.000 1.017 97 I CB 2.127 39.925 38.000 -0.338 0.000 1.226 97 I HN 0.448 nan 8.210 nan 0.000 0.443 98 S N 2.146 117.454 115.700 -0.652 0.000 2.543 98 S HA 0.795 5.198 4.470 -0.111 0.000 0.273 98 S C -1.858 172.358 174.600 -0.641 0.000 1.152 98 S CA -0.488 57.462 58.200 -0.417 0.000 0.910 98 S CB 0.675 63.744 63.200 -0.219 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.465 99 F N 1.738 121.675 119.950 -0.021 0.000 2.540 99 F HA 0.655 5.115 4.527 -0.111 0.000 0.317 99 F C 0.455 176.244 175.800 -0.019 0.000 1.104 99 F CA -0.483 57.452 58.000 -0.107 0.000 0.913 99 F CB 2.764 41.718 39.000 -0.077 0.000 1.170 99 F HN 0.473 nan 8.300 nan 0.000 0.450 100 T N 1.079 115.687 114.554 0.090 0.000 2.886 100 T HA 0.679 4.962 4.350 -0.111 0.000 0.292 100 T C -0.653 174.125 174.700 0.130 0.000 1.012 100 T CA -0.671 61.493 62.100 0.107 0.000 0.982 100 T CB 2.070 70.961 68.868 0.038 0.000 1.018 100 T HN 0.763 nan 8.240 nan 0.000 0.451 101 T N 0.587 115.244 114.554 0.171 0.000 2.677 101 T HA 0.589 4.872 4.350 -0.111 0.000 0.305 101 T C -0.499 174.296 174.700 0.159 0.000 1.569 101 T CA -0.365 61.847 62.100 0.187 0.000 0.984 101 T CB 0.898 69.927 68.868 0.269 0.000 1.629 101 T HN 0.750 nan 8.240 nan 0.000 0.494 102 S N 0.822 116.598 115.700 0.128 0.000 2.641 102 S HA 0.549 4.952 4.470 -0.111 0.000 0.261 102 S C 0.049 174.734 174.600 0.142 0.000 1.257 102 S CA -0.644 57.626 58.200 0.117 0.000 0.983 102 S CB 0.075 63.321 63.200 0.077 0.000 0.990 102 S HN 0.765 nan 8.310 nan 0.000 0.572 103 K N 0.070 120.550 120.400 0.133 0.000 2.319 103 K HA 0.286 4.540 4.320 -0.111 0.000 0.265 103 K C -0.621 176.040 176.600 0.102 0.000 1.000 103 K CA 0.093 56.467 56.287 0.146 0.000 0.943 103 K CB 0.170 32.744 32.500 0.123 0.000 0.950 103 K HN 0.507 nan 8.250 nan 0.000 0.485 104 I N 2.129 122.771 120.570 0.121 0.000 2.328 104 I HA 0.071 4.174 4.170 -0.111 0.000 0.287 104 I C 1.375 177.514 176.117 0.036 0.000 1.012 104 I CA -0.187 61.134 61.300 0.035 0.000 1.195 104 I CB 1.516 39.528 38.000 0.020 0.000 1.350 104 I HN 0.866 nan 8.210 nan 0.000 0.464 105 G N 4.678 113.469 108.800 -0.015 0.000 2.453 105 G HA2 -0.082 3.811 3.960 -0.111 0.000 0.215 105 G HA3 -0.082 3.811 3.960 -0.111 0.000 0.215 105 G C 0.549 175.439 174.900 -0.015 0.000 1.201 105 G CA 1.087 46.185 45.100 -0.002 0.000 0.784 105 G HN 0.629 nan 8.290 nan 0.000 0.545 106 S N -2.437 113.186 115.700 -0.128 0.000 2.672 106 S HA 0.415 4.818 4.470 -0.111 0.000 0.271 106 S C 0.702 175.051 174.600 -0.418 0.000 1.171 106 S CA -0.548 57.537 58.200 -0.192 0.000 0.817 106 S CB 0.734 63.892 63.200 -0.069 0.000 1.150 106 S HN -0.013 nan 8.310 nan 0.000 0.478 107 L N 0.970 121.960 121.223 -0.388 0.000 2.187 107 L HA -0.078 4.195 4.340 -0.111 0.000 0.213 107 L C 2.071 178.819 176.870 -0.203 0.000 1.100 107 L CA 0.884 55.515 54.840 -0.348 0.000 0.765 107 L CB -0.578 41.402 42.059 -0.132 0.000 0.904 107 L HN 0.642 nan 8.230 nan 0.000 0.437 108 I N 0.011 120.499 120.570 -0.137 0.000 2.118 108 I HA -0.337 3.767 4.170 -0.111 0.000 0.241 108 I C 2.202 178.250 176.117 -0.116 0.000 1.070 108 I CA 1.711 62.954 61.300 -0.095 0.000 1.327 108 I CB -1.137 36.823 38.000 -0.067 0.000 1.034 108 I HN 0.356 nan 8.210 nan 0.000 0.405 109 D N 0.727 121.038 120.400 -0.149 0.000 2.097 109 D HA -0.113 4.460 4.640 -0.111 0.000 0.195 109 D C 2.454 178.647 176.300 -0.178 0.000 0.989 109 D CA 1.000 54.913 54.000 -0.145 0.000 0.827 109 D CB -0.261 40.451 40.800 -0.146 0.000 0.966 109 D HN 0.152 nan 8.370 nan 0.000 0.456 110 V N 2.102 121.856 119.914 -0.267 0.000 2.255 110 V HA -0.238 3.815 4.120 -0.111 0.000 0.247 110 V C 1.941 177.926 176.094 -0.182 0.000 1.051 110 V CA 1.620 63.749 62.300 -0.286 0.000 1.018 110 V CB -0.461 31.119 31.823 -0.406 0.000 0.641 110 V HN 0.158 nan 8.190 nan 0.000 0.445 111 N N -0.267 118.348 118.700 -0.142 0.000 2.459 111 N HA -0.114 4.560 4.740 -0.111 0.000 0.181 111 N C 1.696 177.170 175.510 -0.061 0.000 1.046 111 N CA 0.817 53.819 53.050 -0.080 0.000 0.904 111 N CB -0.142 38.312 38.487 -0.056 0.000 0.964 111 N HN 0.623 nan 8.380 nan 0.000 0.444 112 Q N 0.048 119.806 119.800 -0.070 0.000 2.319 112 Q HA 0.101 4.374 4.340 -0.111 0.000 0.202 112 Q C 0.446 176.418 176.000 -0.046 0.000 0.896 112 Q CA -0.195 55.579 55.803 -0.049 0.000 0.942 112 Q CB 0.458 29.168 28.738 -0.046 0.000 1.083 112 Q HN 0.264 nan 8.270 nan 0.000 0.510 113 S N 0.187 115.847 115.700 -0.067 0.000 2.634 113 S HA 0.261 4.664 4.470 -0.111 0.000 0.261 113 S C 0.045 174.633 174.600 -0.020 0.000 1.271 113 S CA -0.789 57.376 58.200 -0.058 0.000 0.985 113 S CB 1.047 64.177 63.200 -0.116 0.000 0.968 113 S HN -0.001 nan 8.310 nan 0.000 0.568 114 K N 0.275 120.683 120.400 0.013 0.000 2.185 114 K HA 0.222 4.476 4.320 -0.111 0.000 0.271 114 K C -0.595 176.046 176.600 0.068 0.000 1.013 114 K CA -0.257 56.058 56.287 0.047 0.000 0.943 114 K CB 0.114 32.656 32.500 0.069 0.000 0.998 114 K HN 0.742 nan 8.250 nan 0.000 0.468 115 D N 1.052 121.506 120.400 0.089 0.000 2.746 115 D HA -0.080 4.494 4.640 -0.111 0.000 0.241 115 D C -1.919 174.387 176.300 0.009 0.000 1.140 115 D CA -0.039 54.028 54.000 0.111 0.000 0.707 115 D CB -0.398 40.579 40.800 0.296 0.000 1.034 115 D HN 0.333 nan 8.370 nan 0.000 0.423 116 P HA -0.101 nan 4.420 nan 0.000 0.220 116 P C 1.222 178.514 177.300 -0.014 0.000 1.148 116 P CA 1.029 64.103 63.100 -0.044 0.000 0.803 116 P CB 0.203 31.889 31.700 -0.023 0.000 0.782 117 E N -0.733 119.489 120.200 0.037 0.000 2.072 117 E HA -0.053 4.230 4.350 -0.111 0.000 0.190 117 E C 2.301 178.957 176.600 0.094 0.000 0.982 117 E CA 1.247 57.688 56.400 0.068 0.000 0.803 117 E CB -0.872 28.876 29.700 0.079 0.000 0.755 117 E HN 0.235 nan 8.360 nan 0.000 0.453 118 G N 1.044 109.923 108.800 0.133 0.000 2.408 118 G HA2 -0.173 3.721 3.960 -0.111 0.000 0.215 118 G HA3 -0.173 3.721 3.960 -0.111 0.000 0.215 118 G C 1.510 176.458 174.900 0.081 0.000 1.156 118 G CA 0.073 45.314 45.100 0.235 0.000 0.793 118 G HN 0.052 nan 8.290 nan 0.000 0.535 119 L N 0.800 121.875 121.223 -0.248 0.000 2.046 119 L HA 0.101 4.375 4.340 -0.111 0.000 0.208 119 L C 2.892 179.639 176.870 -0.205 0.000 1.077 119 L CA 1.330 55.795 54.840 -0.626 0.000 0.747 119 L CB -0.591 40.984 42.059 -0.807 0.000 0.896 119 L HN 0.126 nan 8.230 nan 0.000 0.432 120 R N -1.315 119.146 120.500 -0.065 0.000 2.096 120 R HA -0.180 4.093 4.340 -0.111 0.000 0.240 120 R C 2.108 178.562 176.300 0.256 0.000 1.139 120 R CA 1.809 57.973 56.100 0.107 0.000 0.952 120 R CB -0.857 29.567 30.300 0.207 0.000 0.854 120 R HN 0.270 nan 8.270 nan 0.000 0.436 121 V N 0.825 120.863 119.914 0.207 0.000 2.324 121 V HA -0.287 3.767 4.120 -0.111 0.000 0.250 121 V C 1.991 178.183 176.094 0.163 0.000 1.060 121 V CA 2.034 64.455 62.300 0.203 0.000 1.042 121 V CB -0.594 31.330 31.823 0.169 0.000 0.650 121 V HN 0.241 nan 8.190 nan 0.000 0.450 122 F N -0.363 119.561 119.950 -0.044 0.000 2.113 122 F HA -0.179 4.277 4.527 -0.118 0.000 0.297 122 F C 2.320 178.080 175.800 -0.066 0.000 1.103 122 F CA 1.697 59.635 58.000 -0.103 0.000 1.248 122 F CB -0.560 38.287 39.000 -0.256 0.000 0.999 122 F HN 0.186 nan 8.300 nan 0.000 0.475 123 Y N 0.054 120.275 120.300 -0.132 0.000 2.102 123 Y HA -0.352 4.131 4.550 -0.112 0.000 0.280 123 Y C 2.101 177.777 175.900 -0.374 0.000 1.178 123 Y CA 2.212 60.126 58.100 -0.309 0.000 1.146 123 Y CB -1.132 37.071 38.460 -0.429 0.000 0.968 123 Y HN 0.244 nan 8.280 nan 0.000 0.504 124 Y N -2.008 118.214 120.300 -0.131 0.000 2.365 124 Y HA -0.106 4.377 4.550 -0.111 0.000 0.293 124 Y C 2.222 177.982 175.900 -0.232 0.000 1.119 124 Y CA 0.585 58.553 58.100 -0.221 0.000 1.203 124 Y CB -0.434 37.970 38.460 -0.094 0.000 1.026 124 Y HN 0.177 nan 8.280 nan 0.000 0.549 125 L N -0.284 120.898 121.223 -0.068 0.000 2.012 125 L HA -0.180 4.093 4.340 -0.111 0.000 0.210 125 L C 2.115 178.822 176.870 -0.272 0.000 1.073 125 L CA 1.557 56.313 54.840 -0.140 0.000 0.748 125 L CB -0.920 41.060 42.059 -0.132 0.000 0.891 125 L HN 0.038 nan 8.230 nan 0.000 0.431 126 V N -0.153 119.485 119.914 -0.461 0.000 2.287 126 V HA -0.362 3.692 4.120 -0.111 0.000 0.248 126 V C 2.599 178.430 176.094 -0.439 0.000 1.053 126 V CA 2.164 64.111 62.300 -0.588 0.000 1.027 126 V CB -0.858 30.493 31.823 -0.786 0.000 0.646 126 V HN 0.580 nan 8.190 nan 0.000 0.447 127 Q N -0.339 119.220 119.800 -0.402 0.000 2.077 127 Q HA -0.282 3.991 4.340 -0.111 0.000 0.206 127 Q C 2.107 177.966 176.000 -0.236 0.000 0.989 127 Q CA 1.975 57.591 55.803 -0.312 0.000 0.853 127 Q CB -0.418 28.133 28.738 -0.313 0.000 0.907 127 Q HN 0.618 nan 8.270 nan 0.000 0.418 128 D N 0.619 120.907 120.400 -0.187 0.000 2.123 128 D HA -0.126 4.448 4.640 -0.111 0.000 0.196 128 D C 2.008 178.204 176.300 -0.174 0.000 0.992 128 D CA 0.973 54.886 54.000 -0.145 0.000 0.833 128 D CB -0.171 40.569 40.800 -0.101 0.000 0.954 128 D HN 0.206 nan 8.370 nan 0.000 0.455 129 L N 0.558 121.668 121.223 -0.188 0.000 2.027 129 L HA -0.127 4.146 4.340 -0.111 0.000 0.206 129 L C 2.424 179.086 176.870 -0.345 0.000 1.074 129 L CA 1.052 55.792 54.840 -0.166 0.000 0.745 129 L CB -0.277 41.780 42.059 -0.004 0.000 0.898 129 L HN -0.048 nan 8.230 nan 0.000 0.433 130 K N -0.734 119.412 120.400 -0.424 0.000 2.057 130 K HA -0.202 4.052 4.320 -0.111 0.000 0.207 130 K C 2.266 178.365 176.600 -0.835 0.000 1.049 130 K CA 1.535 57.327 56.287 -0.826 0.000 0.931 130 K CB -0.507 31.544 32.500 -0.749 0.000 0.714 130 K HN 0.351 nan 8.250 nan 0.000 0.440 131 C N 1.039 120.088 119.300 -0.418 0.000 2.398 131 C HA -0.157 4.237 4.460 -0.111 0.000 0.276 131 C C 2.634 177.522 174.990 -0.171 0.000 1.222 131 C CA 0.730 59.623 59.018 -0.209 0.000 1.746 131 C CB -0.807 26.852 27.740 -0.136 0.000 2.039 131 C HN 0.442 nan 8.230 nan 0.000 0.470 132 L N 0.351 121.457 121.223 -0.194 0.000 2.027 132 L HA -0.040 4.233 4.340 -0.111 0.000 0.206 132 L C 2.453 179.257 176.870 -0.110 0.000 1.074 132 L CA 1.979 56.749 54.840 -0.117 0.000 0.745 132 L CB -0.886 41.113 42.059 -0.100 0.000 0.898 132 L HN 0.219 nan 8.230 nan 0.000 0.433 133 V N -0.495 119.259 119.914 -0.266 0.000 2.358 133 V HA -0.256 3.797 4.120 -0.111 0.000 0.246 133 V C 2.415 178.478 176.094 -0.052 0.000 1.047 133 V CA 1.626 63.755 62.300 -0.284 0.000 1.035 133 V CB -0.792 30.559 31.823 -0.786 0.000 0.658 133 V HN 0.320 nan 8.190 nan 0.000 0.452 134 F N 0.541 120.408 119.950 -0.139 0.000 2.234 134 F HA -0.091 4.369 4.527 -0.112 0.000 0.299 134 F C 2.666 178.416 175.800 -0.083 0.000 1.087 134 F CA 1.125 59.061 58.000 -0.106 0.000 1.340 134 F CB -1.408 37.559 39.000 -0.055 0.000 1.031 134 F HN 0.088 nan 8.300 nan 0.000 0.500 135 S N 0.428 116.197 115.700 0.115 0.000 2.345 135 S HA -0.107 4.297 4.470 -0.111 0.000 0.220 135 S C 2.273 176.903 174.600 0.049 0.000 1.031 135 S CA 0.877 59.113 58.200 0.060 0.000 0.996 135 S CB -0.514 62.702 63.200 0.026 0.000 0.882 135 S HN 0.227 nan 8.310 nan 0.000 0.445 136 L N 1.111 122.357 121.223 0.038 0.000 1.970 136 L HA -0.134 4.140 4.340 -0.111 0.000 0.212 136 L C 2.282 179.198 176.870 0.077 0.000 1.071 136 L CA 1.016 55.881 54.840 0.043 0.000 0.751 136 L CB -0.553 41.530 42.059 0.039 0.000 0.889 136 L HN 0.294 nan 8.230 nan 0.000 0.432 137 I N 0.069 120.667 120.570 0.047 0.000 2.252 137 I HA -0.164 3.939 4.170 -0.111 0.000 0.245 137 I C 2.638 178.833 176.117 0.129 0.000 1.102 137 I CA 1.666 63.011 61.300 0.076 0.000 1.385 137 I CB -1.936 35.905 38.000 -0.265 0.000 1.064 137 I HN 0.270 nan 8.210 nan 0.000 0.414 138 G N 0.736 109.559 108.800 0.038 0.000 2.421 138 G HA2 -0.200 3.694 3.960 -0.111 0.000 0.216 138 G HA3 -0.200 3.694 3.960 -0.111 0.000 0.216 138 G C 1.818 176.759 174.900 0.067 0.000 1.171 138 G CA 0.345 45.463 45.100 0.030 0.000 0.775 138 G HN 0.326 nan 8.290 nan 0.000 0.543 139 L N -0.712 120.553 121.223 0.071 0.000 2.217 139 L HA 0.021 4.294 4.340 -0.111 0.000 0.211 139 L C 2.530 179.434 176.870 0.056 0.000 1.107 139 L CA 0.864 55.736 54.840 0.052 0.000 0.783 139 L CB -0.198 41.888 42.059 0.045 0.000 0.919 139 L HN 0.277 nan 8.230 nan 0.000 0.442 140 H N -1.353 117.689 119.070 -0.046 0.000 2.525 140 H HA 0.004 4.494 4.556 -0.110 0.000 0.275 140 H C 1.434 176.515 175.328 -0.411 0.000 0.984 140 H CA 1.292 57.203 56.048 -0.228 0.000 1.264 140 H CB 0.355 29.952 29.762 -0.276 0.000 1.432 140 H HN 0.177 nan 8.280 nan 0.000 0.549 141 F N -0.727 119.177 119.950 -0.076 0.000 2.747 141 F HA 0.251 4.711 4.527 -0.111 0.000 0.305 141 F C 0.786 176.531 175.800 -0.091 0.000 1.065 141 F CA -0.289 57.642 58.000 -0.114 0.000 1.230 141 F CB 0.534 39.486 39.000 -0.080 0.000 1.027 141 F HN -0.188 nan 8.300 nan 0.000 0.607 142 K N 2.218 122.676 120.400 0.096 0.000 2.234 142 K HA 0.377 4.631 4.320 -0.111 0.000 0.282 142 K C -0.479 176.123 176.600 0.003 0.000 1.039 142 K CA -0.280 56.030 56.287 0.038 0.000 0.928 142 K CB 0.604 33.113 32.500 0.014 0.000 1.039 142 K HN 0.062 nan 8.250 nan 0.000 0.470 143 I N 4.963 125.531 120.570 -0.002 0.000 2.471 143 I HA 0.020 4.124 4.170 -0.111 0.000 0.286 143 I C 0.441 176.551 176.117 -0.013 0.000 1.079 143 I CA -0.118 61.174 61.300 -0.013 0.000 1.398 143 I CB 0.776 38.769 38.000 -0.011 0.000 1.403 143 I HN 0.489 nan 8.210 nan 0.000 0.530 144 K N 7.880 128.271 120.400 -0.015 0.000 2.453 144 K HA 0.029 4.282 4.320 -0.111 0.000 0.280 144 K C -1.426 175.167 176.600 -0.013 0.000 1.045 144 K CA -0.935 55.343 56.287 -0.013 0.000 1.059 144 K CB 0.369 32.861 32.500 -0.013 0.000 0.901 144 K HN 0.369 nan 8.250 nan 0.000 0.475 145 P HA -0.121 nan 4.420 nan 0.000 0.215 145 P C 0.083 177.377 177.300 -0.011 0.000 1.153 145 P CA 1.269 64.362 63.100 -0.012 0.000 0.853 145 P CB 0.304 31.996 31.700 -0.013 0.000 0.788 146 I N 0.000 120.564 120.570 -0.010 0.000 2.984 146 I HA 0.000 4.104 4.170 -0.111 0.000 0.288 146 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 146 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494