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 1xrp_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SSYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNQ FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.066 0.000 1.382 4 E CA 0.000 56.433 56.400 0.055 0.000 0.976 4 E CB 0.000 29.738 29.700 0.064 0.000 0.812 5 c N 0.900 119.547 118.600 0.078 0.000 2.921 5 c HA -0.125 -5.636 4.570 -16.802 0.000 0.308 5 c C 0.034 174.157 174.090 0.055 0.000 0.800 5 c CA -0.595 55.789 56.329 0.092 0.000 2.802 5 c CB -2.329 40.252 42.510 0.118 0.000 1.532 5 c HN 0.633 nan 8.230 nan 0.000 0.438 6 I N 3.265 123.867 120.570 0.053 0.000 2.556 6 I HA 0.463 -5.448 4.170 -16.802 0.000 0.284 6 I C 0.457 176.527 176.117 -0.079 0.000 1.114 6 I CA 0.586 61.894 61.300 0.014 0.000 1.418 6 I CB 0.548 38.582 38.000 0.057 0.000 1.394 6 I HN 0.580 nan 8.210 nan 0.000 0.552 7 E N 5.750 125.863 120.200 -0.144 0.000 2.199 7 E HA 0.444 -5.287 4.350 -16.802 0.000 0.265 7 E C -1.031 175.343 176.600 -0.377 0.000 0.882 7 E CA -0.672 55.552 56.400 -0.293 0.000 0.759 7 E CB 1.471 31.138 29.700 -0.056 0.000 1.148 7 E HN 0.685 nan 8.360 nan 0.000 0.412 8 N N 1.136 119.382 118.700 -0.757 0.000 3.316 8 N HA 0.355 -4.986 4.740 -16.802 0.000 0.300 8 N C -1.917 173.316 175.510 -0.461 0.000 1.567 8 N CA -0.530 52.202 53.050 -0.530 0.000 0.821 8 N CB 1.292 39.532 38.487 -0.411 0.000 1.748 8 N HN 0.430 nan 8.380 nan 0.000 0.603 9 Y N 0.443 120.691 120.300 -0.086 0.000 2.526 9 Y HA 0.615 -4.915 4.550 -16.802 0.000 0.328 9 Y C -0.576 175.456 175.900 0.219 0.000 0.995 9 Y CA -1.111 57.076 58.100 0.145 0.000 1.304 9 Y CB 1.329 39.954 38.460 0.276 0.000 1.096 9 Y HN 0.596 nan 8.280 nan 0.000 0.499 10 A N 4.577 127.679 122.820 0.471 0.000 2.328 10 A HA 0.304 -5.457 4.320 -16.802 0.000 0.284 10 A C -0.380 177.232 177.584 0.047 0.000 1.160 10 A CA -0.667 51.523 52.037 0.255 0.000 0.818 10 A CB 0.502 19.614 19.000 0.188 0.000 1.087 10 A HN 0.739 nan 8.150 nan 0.000 0.504 11 K N 2.770 123.089 120.400 -0.133 0.000 2.250 11 K HA 0.440 -5.322 4.320 -16.802 0.000 0.285 11 K C -1.175 175.320 176.600 -0.175 0.000 1.097 11 K CA -0.093 56.003 56.287 -0.318 0.000 0.913 11 K CB 0.254 32.491 32.500 -0.437 0.000 1.179 11 K HN 0.464 nan 8.250 nan 0.000 0.462 12 V N 4.889 124.734 119.914 -0.115 0.000 2.459 12 V HA 0.144 -5.817 4.120 -16.802 0.000 0.295 12 V C -0.116 175.951 176.094 -0.046 0.000 1.029 12 V CA -1.046 61.201 62.300 -0.089 0.000 0.874 12 V CB 1.472 33.246 31.823 -0.081 0.000 0.985 12 V HN 0.949 nan 8.190 nan 0.000 0.438 13 N N 3.775 122.443 118.700 -0.053 0.000 2.710 13 N HA -0.233 -5.574 4.740 -16.802 0.000 0.249 13 N C 1.160 176.692 175.510 0.038 0.000 1.059 13 N CA 1.599 54.651 53.050 0.004 0.000 0.720 13 N CB -1.254 37.253 38.487 0.034 0.000 0.983 13 N HN 1.580 nan 8.380 nan 0.000 0.544 14 G N -1.302 107.485 108.800 -0.022 0.000 2.225 14 G HA2 -0.311 -6.432 3.960 -16.802 0.000 0.254 14 G HA3 -0.311 -6.432 3.960 -16.802 0.000 0.254 14 G C 0.160 175.042 174.900 -0.029 0.000 0.988 14 G CA 0.505 45.590 45.100 -0.024 0.000 0.625 14 G HN 0.813 nan 8.290 nan 0.000 0.527 15 I N -3.204 117.360 120.570 -0.010 0.000 2.957 15 I HA 0.788 -5.123 4.170 -16.802 0.000 0.310 15 I C -0.202 175.879 176.117 -0.059 0.000 1.063 15 I CA -2.065 59.258 61.300 0.038 0.000 1.033 15 I CB 1.318 39.414 38.000 0.160 0.000 1.230 15 I HN -0.113 nan 8.210 nan 0.000 0.447 16 Y N 3.859 124.145 120.300 -0.022 0.000 2.404 16 Y HA 0.423 -5.108 4.550 -16.802 0.000 0.344 16 Y C 0.010 175.966 175.900 0.094 0.000 0.995 16 Y CA -0.357 57.678 58.100 -0.108 0.000 1.201 16 Y CB 0.658 38.791 38.460 -0.545 0.000 1.151 16 Y HN 0.243 nan 8.280 nan 0.000 0.517 17 I N 4.906 125.678 120.570 0.336 0.000 2.362 17 I HA 0.077 -5.834 4.170 -16.802 0.000 0.289 17 I C -0.393 176.089 176.117 0.608 0.000 0.994 17 I CA -1.360 60.209 61.300 0.450 0.000 1.158 17 I CB 0.814 38.999 38.000 0.308 0.000 1.315 17 I HN 0.513 nan 8.210 nan 0.000 0.451 18 Y N 9.336 129.920 120.300 0.473 0.000 2.319 18 Y HA 0.415 -5.117 4.550 -16.803 0.000 0.328 18 Y C -0.890 175.145 175.900 0.224 0.000 1.133 18 Y CA -0.229 57.985 58.100 0.190 0.000 1.265 18 Y CB 0.594 39.051 38.460 -0.006 0.000 1.218 18 Y HN 0.477 nan 8.280 nan 0.000 0.508 19 Y N 2.719 122.516 120.300 -0.838 0.000 2.597 19 Y HA 0.628 -4.904 4.550 -16.803 0.000 0.340 19 Y C -1.797 173.623 175.900 -0.799 0.000 1.097 19 Y CA -1.712 56.011 58.100 -0.628 0.000 1.037 19 Y CB 1.468 39.792 38.460 -0.225 0.000 1.305 19 Y HN 0.569 nan 8.280 nan 0.000 0.463 20 K N 3.088 123.341 120.400 -0.246 0.000 2.579 20 K HA 0.587 -5.174 4.320 -16.802 0.000 0.250 20 K C -2.410 174.319 176.600 0.216 0.000 0.952 20 K CA -0.768 55.461 56.287 -0.096 0.000 0.857 20 K CB 1.487 33.927 32.500 -0.100 0.000 1.123 20 K HN 0.820 nan 8.250 nan 0.000 0.433 21 L N 5.879 127.233 121.223 0.218 0.000 2.280 21 L HA 0.467 -5.274 4.340 -16.802 0.000 0.287 21 L C -1.461 175.508 176.870 0.165 0.000 1.023 21 L CA -0.215 54.748 54.840 0.206 0.000 0.819 21 L CB 0.944 43.142 42.059 0.232 0.000 1.212 21 L HN 0.754 nan 8.230 nan 0.000 0.420 22 c N 5.006 123.701 118.600 0.159 0.000 2.223 22 c HA 0.424 -5.087 4.570 -16.802 0.000 0.324 22 c C 0.396 174.531 174.090 0.075 0.000 1.196 22 c CA -1.133 55.279 56.329 0.137 0.000 1.628 22 c CB -0.356 42.277 42.510 0.205 0.000 2.229 22 c HN 0.701 nan 8.230 nan 0.000 0.486 23 K N 1.948 122.386 120.400 0.062 0.000 2.237 23 K HA 0.574 -5.187 4.320 -16.802 0.000 0.270 23 K C 0.161 176.773 176.600 0.020 0.000 1.015 23 K CA 0.068 56.375 56.287 0.033 0.000 0.949 23 K CB 0.959 33.480 32.500 0.036 0.000 0.976 23 K HN 0.760 nan 8.250 nan 0.000 0.472 24 A N 3.763 126.583 122.820 -0.001 0.000 2.324 24 A HA 0.398 -5.363 4.320 -16.802 0.000 0.330 24 A C -1.932 175.649 177.584 -0.006 0.000 1.165 24 A CA -1.673 50.361 52.037 -0.005 0.000 0.813 24 A CB 0.649 19.636 19.000 -0.021 0.000 1.197 24 A HN 0.462 nan 8.150 nan 0.000 0.484 25 P HA -0.217 nan 4.420 nan 0.000 0.203 25 P C 0.419 177.714 177.300 -0.009 0.000 1.002 25 P CA 1.240 64.338 63.100 -0.003 0.000 0.964 25 P CB 0.167 31.865 31.700 -0.003 0.000 0.727 26 E N 0.507 120.699 120.200 -0.013 0.000 2.110 26 E HA 0.011 -5.720 4.350 -16.802 0.000 0.300 26 E C -0.145 176.440 176.600 -0.023 0.000 1.278 26 E CA -0.213 56.177 56.400 -0.017 0.000 1.365 26 E CB -0.782 28.908 29.700 -0.017 0.000 1.283 26 E HN 0.180 nan 8.360 nan 0.000 0.490 27 E N 1.977 122.161 120.200 -0.026 0.000 2.608 27 E HA -0.149 -5.880 4.350 -16.802 0.000 0.259 27 E C 0.076 176.654 176.600 -0.037 0.000 0.951 27 E CA 0.730 57.108 56.400 -0.037 0.000 0.945 27 E CB 0.659 30.331 29.700 -0.046 0.000 0.916 27 E HN 0.370 nan 8.360 nan 0.000 0.477 28 K N 2.115 122.493 120.400 -0.038 0.000 2.425 28 K HA 0.316 -5.445 4.320 -16.802 0.000 0.201 28 K C -0.488 176.108 176.600 -0.007 0.000 1.128 28 K CA 0.306 56.577 56.287 -0.026 0.000 1.000 28 K CB 1.330 33.812 32.500 -0.030 0.000 0.961 28 K HN 0.457 nan 8.250 nan 0.000 0.555 29 A N 0.943 123.753 122.820 -0.017 0.000 2.597 29 A HA 0.485 -5.276 4.320 -16.802 0.000 0.292 29 A C -1.729 175.830 177.584 -0.042 0.000 1.057 29 A CA -0.955 51.101 52.037 0.031 0.000 0.674 29 A CB 1.170 20.285 19.000 0.193 0.000 1.278 29 A HN -0.075 nan 8.150 nan 0.000 0.416 30 K N 0.800 121.153 120.400 -0.078 0.000 2.274 30 K HA 0.561 -5.200 4.320 -16.802 0.000 0.262 30 K C -1.616 174.935 176.600 -0.081 0.000 0.961 30 K CA -0.627 55.533 56.287 -0.212 0.000 0.833 30 K CB 2.215 34.376 32.500 -0.564 0.000 1.102 30 K HN 0.549 nan 8.250 nan 0.000 0.436 31 L N 3.826 124.996 121.223 -0.089 0.000 2.305 31 L HA 0.465 -5.276 4.340 -16.802 0.000 0.284 31 L C -0.648 176.163 176.870 -0.098 0.000 1.013 31 L CA -0.411 54.406 54.840 -0.039 0.000 0.819 31 L CB 1.436 43.447 42.059 -0.080 0.000 1.227 31 L HN 0.704 nan 8.230 nan 0.000 0.417 32 M N 4.592 124.162 119.600 -0.049 0.000 2.264 32 M HA 0.582 -5.019 4.480 -16.802 0.000 0.352 32 M C -0.475 175.795 176.300 -0.050 0.000 1.173 32 M CA -0.170 55.105 55.300 -0.041 0.000 1.075 32 M CB 1.339 33.917 32.600 -0.037 0.000 1.621 32 M HN 0.831 nan 8.290 nan 0.000 0.457 33 T N 2.599 117.133 114.554 -0.032 0.000 2.887 33 T HA 0.664 -5.067 4.350 -16.802 0.000 0.288 33 T C -0.591 174.123 174.700 0.024 0.000 1.021 33 T CA -0.972 61.114 62.100 -0.024 0.000 1.000 33 T CB 1.379 70.200 68.868 -0.078 0.000 1.034 33 T HN 0.756 nan 8.240 nan 0.000 0.467 34 M N 4.628 124.201 119.600 -0.045 0.000 2.046 34 M HA 0.304 -5.297 4.480 -16.802 0.000 0.309 34 M C 0.438 176.652 176.300 -0.142 0.000 0.935 34 M CA -0.828 54.373 55.300 -0.164 0.000 0.915 34 M CB 1.148 33.663 32.600 -0.142 0.000 1.474 34 M HN 0.830 nan 8.290 nan 0.000 0.415 35 H N 1.170 120.189 119.070 -0.084 0.000 2.730 35 H HA 0.500 -5.026 4.556 -16.804 0.000 0.376 35 H C 0.072 175.518 175.328 0.197 0.000 1.299 35 H CA -0.210 55.853 56.048 0.025 0.000 1.447 35 H CB 0.662 30.458 29.762 0.057 0.000 1.493 35 H HN 0.702 nan 8.280 nan 0.000 0.619 36 G N -1.303 107.889 108.800 0.653 0.000 2.773 36 G HA2 0.493 -5.628 3.960 -16.802 0.000 0.186 36 G HA3 0.493 -5.628 3.960 -16.802 0.000 0.186 36 G C 0.371 175.581 174.900 0.517 0.000 1.411 36 G CA -0.146 45.281 45.100 0.545 0.000 1.054 36 G HN 1.080 nan 8.290 nan 0.000 0.579 37 G N -0.831 108.175 108.800 0.344 0.000 1.920 37 G HA2 -0.049 -6.170 3.960 -16.802 0.000 0.210 37 G HA3 -0.049 -6.170 3.960 -16.802 0.000 0.210 37 G C -2.763 172.115 174.900 -0.035 0.000 1.302 37 G CA 0.004 45.258 45.100 0.256 0.000 1.333 37 G HN 0.779 nan 8.290 nan 0.000 0.452 38 P HA 0.453 nan 4.420 nan 0.000 0.271 38 P C 0.698 177.908 177.300 -0.151 0.000 1.218 38 P CA 1.953 64.674 63.100 -0.631 0.000 0.780 38 P CB 0.945 31.879 31.700 -1.277 0.000 0.901 39 G N 0.116 108.892 108.800 -0.040 0.000 2.168 39 G HA2 -0.204 -6.325 3.960 -16.802 0.000 0.197 39 G HA3 -0.204 -6.325 3.960 -16.802 0.000 0.197 39 G C 0.359 175.287 174.900 0.046 0.000 0.997 39 G CA -0.049 45.070 45.100 0.032 0.000 0.658 39 G HN 0.372 nan 8.290 nan 0.000 0.513 40 M N 0.312 119.940 119.600 0.047 0.000 2.306 40 M HA 0.610 -4.992 4.480 -16.802 0.000 0.211 40 M C 1.323 177.389 176.300 -0.391 0.000 1.261 40 M CA 0.925 56.170 55.300 -0.091 0.000 1.867 40 M CB 0.206 32.798 32.600 -0.013 0.000 1.104 40 M HN 0.786 nan 8.290 nan 0.000 0.901 41 S N -1.741 113.623 115.700 -0.560 0.000 2.595 41 S HA 0.200 -5.412 4.470 -16.802 0.000 0.270 41 S C 0.191 174.551 174.600 -0.400 0.000 1.145 41 S CA -0.712 57.048 58.200 -0.733 0.000 0.825 41 S CB 0.342 63.283 63.200 -0.432 0.000 1.107 41 S HN 0.801 nan 8.310 nan 0.000 0.461 42 H N 0.885 119.840 119.070 -0.192 0.000 2.456 42 H HA -0.090 -5.615 4.556 -16.802 0.000 0.296 42 H C 0.871 176.147 175.328 -0.086 0.000 1.079 42 H CA 1.825 57.878 56.048 0.010 0.000 1.322 42 H CB -0.845 29.007 29.762 0.150 0.000 1.388 42 H HN 0.717 nan 8.280 nan 0.000 0.538 43 D N 1.683 121.492 120.400 -0.984 0.000 2.192 43 D HA -0.268 -5.709 4.640 -16.802 0.000 0.189 43 D C 1.972 178.171 176.300 -0.168 0.000 1.007 43 D CA 2.291 55.904 54.000 -0.645 0.000 0.859 43 D CB -0.749 39.865 40.800 -0.310 0.000 0.936 43 D HN 0.720 nan 8.370 nan 0.000 0.447 44 Y N 0.331 120.575 120.300 -0.094 0.000 2.680 44 Y HA 0.120 -5.415 4.550 -16.808 0.000 0.303 44 Y C 1.727 177.808 175.900 0.301 0.000 1.166 44 Y CA 0.284 58.459 58.100 0.126 0.000 1.344 44 Y CB -0.590 37.888 38.460 0.030 0.000 1.002 44 Y HN -0.038 nan 8.280 nan 0.000 0.537 45 L N 0.053 121.092 121.223 -0.308 0.000 2.693 45 L HA 0.164 -5.577 4.340 -16.802 0.000 0.235 45 L C 1.660 178.444 176.870 -0.143 0.000 1.127 45 L CA -0.085 54.597 54.840 -0.263 0.000 0.914 45 L CB 0.011 41.961 42.059 -0.181 0.000 1.193 45 L HN 0.286 nan 8.230 nan 0.000 0.502 46 L N 0.177 121.259 121.223 -0.235 0.000 2.349 46 L HA -0.185 -5.926 4.340 -16.802 0.000 0.220 46 L C 2.648 179.411 176.870 -0.178 0.000 1.130 46 L CA 1.333 55.970 54.840 -0.339 0.000 0.791 46 L CB -0.332 41.615 42.059 -0.186 0.000 0.918 46 L HN 0.442 nan 8.230 nan 0.000 0.444 47 S N -0.587 114.869 115.700 -0.407 0.000 2.447 47 S HA -0.130 -5.741 4.470 -16.802 0.000 0.233 47 S C 1.710 176.156 174.600 -0.257 0.000 1.006 47 S CA 0.541 58.373 58.200 -0.614 0.000 0.957 47 S CB -0.318 61.971 63.200 -1.518 0.000 0.773 47 S HN 0.272 nan 8.310 nan 0.000 0.507 48 L N 1.675 122.854 121.223 -0.073 0.000 2.465 48 L HA 0.238 -5.503 4.340 -16.802 0.000 0.224 48 L C 2.565 179.520 176.870 0.141 0.000 1.145 48 L CA 0.900 55.786 54.840 0.078 0.000 0.834 48 L CB -0.820 41.338 42.059 0.165 0.000 0.944 48 L HN 0.331 nan 8.230 nan 0.000 0.451 49 R N -0.106 120.523 120.500 0.214 0.000 2.249 49 R HA -0.188 -5.929 4.340 -16.802 0.000 0.230 49 R C 1.298 177.651 176.300 0.088 0.000 1.121 49 R CA 1.168 57.397 56.100 0.216 0.000 0.997 49 R CB -0.110 30.297 30.300 0.179 0.000 0.867 49 R HN 0.365 nan 8.270 nan 0.000 0.465 50 D N 0.336 120.757 120.400 0.035 0.000 2.218 50 D HA -0.171 -5.612 4.640 -16.802 0.000 0.204 50 D C 1.627 177.927 176.300 0.000 0.000 0.976 50 D CA 1.134 55.139 54.000 0.010 0.000 0.853 50 D CB -0.093 40.700 40.800 -0.013 0.000 0.939 50 D HN 0.353 nan 8.370 nan 0.000 0.481 51 M N 0.468 120.064 119.600 -0.007 0.000 2.539 51 M HA -0.094 -5.695 4.480 -16.802 0.000 0.261 51 M C 1.868 178.150 176.300 -0.031 0.000 1.069 51 M CA 1.085 56.364 55.300 -0.035 0.000 1.081 51 M CB -0.416 32.147 32.600 -0.062 0.000 1.412 51 M HN 0.061 nan 8.290 nan 0.000 0.482 52 T N -2.174 112.377 114.554 -0.005 0.000 3.035 52 T HA -0.067 -5.798 4.350 -16.802 0.000 0.268 52 T C 1.480 176.176 174.700 -0.007 0.000 1.109 52 T CA 0.763 62.861 62.100 -0.004 0.000 1.119 52 T CB -0.220 68.662 68.868 0.024 0.000 0.900 52 T HN 0.399 nan 8.240 nan 0.000 0.503 53 K N 0.739 121.135 120.400 -0.007 0.000 2.487 53 K HA 0.113 -5.648 4.320 -16.802 0.000 0.192 53 K C 1.283 177.872 176.600 -0.020 0.000 1.027 53 K CA 0.360 56.642 56.287 -0.008 0.000 1.054 53 K CB 0.292 32.790 32.500 -0.003 0.000 0.824 53 K HN 0.372 nan 8.250 nan 0.000 0.510 54 E N -0.276 119.906 120.200 -0.031 0.000 2.538 54 E HA 0.086 -5.645 4.350 -16.802 0.000 0.207 54 E C 0.607 177.177 176.600 -0.050 0.000 1.002 54 E CA 0.087 56.461 56.400 -0.044 0.000 0.952 54 E CB 1.156 30.821 29.700 -0.059 0.000 1.031 54 E HN 0.361 nan 8.360 nan 0.000 0.476 55 G N 1.996 110.771 108.800 -0.040 0.000 2.160 55 G HA2 -0.271 -6.392 3.960 -16.802 0.000 0.244 55 G HA3 -0.271 -6.392 3.960 -16.802 0.000 0.244 55 G C 0.128 174.996 174.900 -0.053 0.000 1.022 55 G CA 0.073 45.148 45.100 -0.041 0.000 0.741 55 G HN 0.256 nan 8.290 nan 0.000 0.508 56 I N 1.527 122.062 120.570 -0.060 0.000 2.411 56 I HA 0.294 -5.617 4.170 -16.802 0.000 0.284 56 I C 0.439 176.514 176.117 -0.070 0.000 1.012 56 I CA -0.679 60.575 61.300 -0.077 0.000 1.119 56 I CB 1.778 39.715 38.000 -0.106 0.000 1.261 56 I HN -0.007 nan 8.210 nan 0.000 0.448 57 T N 5.785 120.292 114.554 -0.078 0.000 2.851 57 T HA 0.324 -5.407 4.350 -16.802 0.000 0.298 57 T C 0.079 174.710 174.700 -0.116 0.000 0.977 57 T CA -0.221 61.833 62.100 -0.076 0.000 1.126 57 T CB 0.939 69.754 68.868 -0.089 0.000 0.916 57 T HN 0.201 nan 8.240 nan 0.000 0.529 58 V N 4.874 124.711 119.914 -0.128 0.000 2.459 58 V HA 0.470 -5.492 4.120 -16.802 0.000 0.295 58 V C -0.282 175.604 176.094 -0.346 0.000 1.029 58 V CA -0.996 61.127 62.300 -0.296 0.000 0.874 58 V CB 1.559 33.124 31.823 -0.430 0.000 0.985 58 V HN 0.675 nan 8.190 nan 0.000 0.438 59 L N 5.731 126.756 121.223 -0.329 0.000 2.265 59 L HA 0.703 -5.038 4.340 -16.802 0.000 0.289 59 L C -1.049 175.677 176.870 -0.241 0.000 1.033 59 L CA 0.379 55.134 54.840 -0.143 0.000 0.814 59 L CB 0.533 42.639 42.059 0.078 0.000 1.203 59 L HN 0.437 nan 8.230 nan 0.000 0.423 60 F N 5.272 125.300 119.950 0.131 0.000 2.483 60 F HA 0.740 -4.818 4.527 -16.808 0.000 0.329 60 F C -0.540 175.355 175.800 0.157 0.000 1.064 60 F CA -0.329 57.744 58.000 0.121 0.000 0.986 60 F CB 1.651 40.681 39.000 0.051 0.000 1.218 60 F HN 0.535 nan 8.300 nan 0.000 0.484 61 Y N -1.392 119.037 120.300 0.215 0.000 2.583 61 Y HA 0.408 -5.123 4.550 -16.802 0.000 0.330 61 Y C -2.149 173.950 175.900 0.332 0.000 1.185 61 Y CA -1.751 56.434 58.100 0.142 0.000 1.107 61 Y CB 0.532 39.053 38.460 0.102 0.000 1.344 61 Y HN 0.438 nan 8.280 nan 0.000 0.463 62 D N 3.962 124.577 120.400 0.360 0.000 2.295 62 D HA 0.219 -5.222 4.640 -16.802 0.000 0.248 62 D C -0.411 176.090 176.300 0.334 0.000 1.154 62 D CA -0.027 54.168 54.000 0.326 0.000 0.857 62 D CB 1.605 42.571 40.800 0.277 0.000 1.117 62 D HN 0.677 nan 8.370 nan 0.000 0.468 63 Q N 0.810 120.772 119.800 0.270 0.000 2.471 63 Q HA 0.221 -5.520 4.340 -16.802 0.000 0.223 63 Q C 0.208 176.308 176.000 0.165 0.000 1.045 63 Q CA -0.674 55.236 55.803 0.179 0.000 0.956 63 Q CB 0.376 29.038 28.738 -0.127 0.000 1.249 63 Q HN 0.475 nan 8.270 nan 0.000 0.549 64 F N -0.576 119.510 119.950 0.226 0.000 2.623 64 F HA 0.156 -5.397 4.527 -16.801 0.000 0.381 64 F C 1.322 177.151 175.800 0.049 0.000 1.081 64 F CA 0.230 58.341 58.000 0.184 0.000 1.293 64 F CB -0.450 38.714 39.000 0.274 0.000 1.006 64 F HN 0.736 nan 8.300 nan 0.000 0.578 65 G N 1.688 110.600 108.800 0.187 0.000 2.205 65 G HA2 -0.326 -6.448 3.960 -16.802 0.000 0.269 65 G HA3 -0.326 -6.448 3.960 -16.802 0.000 0.269 65 G C -0.043 174.841 174.900 -0.027 0.000 0.977 65 G CA 0.182 45.323 45.100 0.068 0.000 0.652 65 G HN 1.020 nan 8.290 nan 0.000 0.539 66 C N -0.299 118.973 119.300 -0.046 0.000 2.391 66 C HA 0.852 -4.769 4.460 -16.802 0.000 0.339 66 C C 1.887 176.775 174.990 -0.170 0.000 1.205 66 C CA 0.189 59.149 59.018 -0.097 0.000 1.937 66 C CB 0.781 28.482 27.740 -0.065 0.000 2.341 66 C HN 1.837 nan 8.230 nan 0.000 0.516 67 G N 2.896 111.437 108.800 -0.431 0.000 2.690 67 G HA2 -0.329 -6.450 3.960 -16.802 0.000 0.334 67 G HA3 -0.329 -6.450 3.960 -16.802 0.000 0.334 67 G C 0.854 175.435 174.900 -0.531 0.000 1.250 67 G CA 1.124 45.594 45.100 -1.051 0.000 0.994 67 G HN 0.800 nan 8.290 nan 0.000 0.549 68 R N 0.799 121.073 120.500 -0.376 0.000 2.300 68 R HA 0.385 -5.357 4.340 -16.802 0.000 0.199 68 R C 1.046 177.444 176.300 0.163 0.000 0.920 68 R CA 0.569 56.581 56.100 -0.147 0.000 1.046 68 R CB 0.224 30.234 30.300 -0.483 0.000 0.984 68 R HN 0.276 nan 8.270 nan 0.000 0.493 69 S N 1.504 117.329 115.700 0.208 0.000 2.601 69 S HA 0.063 -5.548 4.470 -16.802 0.000 0.271 69 S C 0.042 174.792 174.600 0.250 0.000 1.305 69 S CA -0.723 57.687 58.200 0.349 0.000 1.022 69 S CB 0.990 64.405 63.200 0.359 0.000 0.940 69 S HN 0.229 nan 8.310 nan 0.000 0.525 70 E N 1.232 121.582 120.200 0.250 0.000 2.374 70 E HA 0.234 -5.497 4.350 -16.802 0.000 0.260 70 E C -0.299 176.446 176.600 0.242 0.000 1.101 70 E CA -0.713 55.808 56.400 0.201 0.000 0.907 70 E CB 0.671 30.467 29.700 0.161 0.000 1.014 70 E HN 0.607 nan 8.360 nan 0.000 0.427 71 E N 2.736 123.077 120.200 0.235 0.000 2.200 71 E HA 0.203 -5.528 4.350 -16.802 0.000 0.283 71 E C -1.961 174.819 176.600 0.299 0.000 1.015 71 E CA -2.268 54.322 56.400 0.317 0.000 0.819 71 E CB 0.896 30.801 29.700 0.340 0.000 1.081 71 E HN 0.426 nan 8.360 nan 0.000 0.397 72 P HA 0.139 nan 4.420 nan 0.000 0.302 72 P C -0.630 176.764 177.300 0.158 0.000 1.307 72 P CA -0.414 62.787 63.100 0.168 0.000 0.754 72 P CB 0.484 32.184 31.700 -0.000 0.000 1.298 73 D N -1.192 119.212 120.400 0.007 0.000 2.423 73 D HA -0.042 -5.483 4.640 -16.802 0.000 0.238 73 D C 1.523 177.740 176.300 -0.139 0.000 1.142 73 D CA 0.284 54.248 54.000 -0.060 0.000 0.884 73 D CB 0.514 41.262 40.800 -0.086 0.000 1.199 73 D HN 0.205 nan 8.370 nan 0.000 0.438 74 Q N 0.886 120.483 119.800 -0.339 0.000 2.181 74 Q HA -0.187 -5.928 4.340 -16.802 0.000 0.205 74 Q C 1.911 177.679 176.000 -0.386 0.000 0.980 74 Q CA 1.401 56.752 55.803 -0.754 0.000 0.862 74 Q CB -0.040 28.330 28.738 -0.613 0.000 0.905 74 Q HN 0.676 nan 8.270 nan 0.000 0.429 75 S N 0.163 115.742 115.700 -0.201 0.000 2.469 75 S HA -0.129 -5.740 4.470 -16.802 0.000 0.238 75 S C 1.347 175.893 174.600 -0.090 0.000 0.998 75 S CA 0.926 59.059 58.200 -0.111 0.000 0.957 75 S CB -0.046 63.102 63.200 -0.087 0.000 0.764 75 S HN 0.227 nan 8.310 nan 0.000 0.514 76 K N 0.356 120.666 120.400 -0.150 0.000 2.437 76 K HA 0.280 -5.481 4.320 -16.802 0.000 0.198 76 K C -0.637 175.833 176.600 -0.216 0.000 1.024 76 K CA -0.216 55.840 56.287 -0.385 0.000 1.148 76 K CB -0.075 31.858 32.500 -0.945 0.000 0.860 76 K HN 0.466 nan 8.250 nan 0.000 0.515 77 F N 2.257 122.114 119.950 -0.155 0.000 2.605 77 F HA 0.030 -5.523 4.527 -16.800 0.000 0.352 77 F C 0.734 176.633 175.800 0.164 0.000 1.236 77 F CA -0.418 57.673 58.000 0.151 0.000 1.267 77 F CB 0.143 39.252 39.000 0.182 0.000 1.632 77 F HN -0.015 nan 8.300 nan 0.000 0.639 78 T N -2.415 112.330 114.554 0.318 0.000 2.864 78 T HA 0.421 -5.310 4.350 -16.802 0.000 0.299 78 T C 0.640 175.529 174.700 0.316 0.000 1.166 78 T CA -0.746 61.512 62.100 0.264 0.000 1.007 78 T CB 1.619 70.605 68.868 0.196 0.000 1.219 78 T HN 0.058 nan 8.240 nan 0.000 0.506 79 I N 0.885 121.565 120.570 0.184 0.000 2.233 79 I HA 0.010 -5.901 4.170 -16.802 0.000 0.243 79 I C 2.129 178.357 176.117 0.186 0.000 1.093 79 I CA 1.153 62.525 61.300 0.120 0.000 1.380 79 I CB -0.583 37.264 38.000 -0.255 0.000 1.067 79 I HN 0.658 nan 8.210 nan 0.000 0.413 80 D N -0.238 120.284 120.400 0.204 0.000 2.133 80 D HA -0.269 -5.710 4.640 -16.802 0.000 0.195 80 D C 2.082 178.490 176.300 0.180 0.000 0.997 80 D CA 1.446 55.564 54.000 0.197 0.000 0.840 80 D CB -0.437 40.476 40.800 0.188 0.000 0.947 80 D HN 0.405 nan 8.370 nan 0.000 0.452 81 Y N 1.207 121.547 120.300 0.066 0.000 2.181 81 Y HA -0.086 -5.617 4.550 -16.802 0.000 0.288 81 Y C 2.349 178.273 175.900 0.040 0.000 1.146 81 Y CA 1.965 60.053 58.100 -0.020 0.000 1.164 81 Y CB -0.524 37.814 38.460 -0.204 0.000 0.982 81 Y HN -0.037 nan 8.280 nan 0.000 0.515 82 G N -0.494 108.411 108.800 0.175 0.000 2.422 82 G HA2 -0.232 -6.354 3.960 -16.802 0.000 0.218 82 G HA3 -0.232 -6.354 3.960 -16.802 0.000 0.218 82 G C 1.720 176.696 174.900 0.126 0.000 1.146 82 G CA 1.283 46.545 45.100 0.270 0.000 0.769 82 G HN 0.374 nan 8.290 nan 0.000 0.547 83 V N 0.870 120.873 119.914 0.149 0.000 2.295 83 V HA -0.142 -6.103 4.120 -16.802 0.000 0.246 83 V C 2.802 179.017 176.094 0.202 0.000 1.049 83 V CA 2.048 64.493 62.300 0.242 0.000 1.024 83 V CB -0.282 31.689 31.823 0.246 0.000 0.648 83 V HN 0.332 nan 8.190 nan 0.000 0.447 84 E N -0.234 119.999 120.200 0.055 0.000 2.150 84 E HA -0.228 -5.960 4.350 -16.802 0.000 0.193 84 E C 2.119 178.625 176.600 -0.157 0.000 0.985 84 E CA 1.140 57.526 56.400 -0.023 0.000 0.814 84 E CB -0.157 29.502 29.700 -0.068 0.000 0.752 84 E HN 0.777 nan 8.360 nan 0.000 0.466 85 E N 0.888 120.938 120.200 -0.250 0.000 2.047 85 E HA -0.135 -5.866 4.350 -16.802 0.000 0.191 85 E C 2.029 178.522 176.600 -0.179 0.000 0.987 85 E CA 1.014 57.270 56.400 -0.240 0.000 0.799 85 E CB -0.006 29.579 29.700 -0.191 0.000 0.752 85 E HN 0.157 nan 8.360 nan 0.000 0.449 86 A N 1.160 123.925 122.820 -0.093 0.000 1.883 86 A HA -0.258 -6.019 4.320 -16.802 0.000 0.217 86 A C 2.105 179.576 177.584 -0.189 0.000 1.186 86 A CA 1.973 53.906 52.037 -0.172 0.000 0.624 86 A CB -0.748 18.217 19.000 -0.058 0.000 0.822 86 A HN 0.375 nan 8.150 nan 0.000 0.444 87 E N 0.476 120.653 120.200 -0.039 0.000 2.077 87 E HA -0.071 -5.802 4.350 -16.802 0.000 0.193 87 E C 1.931 178.344 176.600 -0.312 0.000 0.989 87 E CA 1.794 58.074 56.400 -0.200 0.000 0.800 87 E CB -0.576 28.759 29.700 -0.607 0.000 0.746 87 E HN 0.449 nan 8.360 nan 0.000 0.452 88 A N 0.312 122.972 122.820 -0.267 0.000 1.933 88 A HA -0.088 -5.849 4.320 -16.802 0.000 0.218 88 A C 2.188 179.596 177.584 -0.294 0.000 1.175 88 A CA 1.462 53.348 52.037 -0.252 0.000 0.628 88 A CB -0.677 18.203 19.000 -0.200 0.000 0.814 88 A HN 0.387 nan 8.150 nan 0.000 0.444 89 L N -0.289 120.727 121.223 -0.346 0.000 2.072 89 L HA -0.014 -5.756 4.340 -16.802 0.000 0.205 89 L C 2.416 178.967 176.870 -0.531 0.000 1.079 89 L CA 2.109 56.676 54.840 -0.454 0.000 0.752 89 L CB -0.598 41.116 42.059 -0.574 0.000 0.906 89 L HN 0.451 nan 8.230 nan 0.000 0.436 90 R N -1.025 119.209 120.500 -0.443 0.000 2.073 90 R HA -0.179 -5.920 4.340 -16.802 0.000 0.234 90 R C 2.433 178.521 176.300 -0.352 0.000 1.134 90 R CA 1.736 57.618 56.100 -0.362 0.000 0.952 90 R CB -0.532 29.657 30.300 -0.186 0.000 0.850 90 R HN 0.518 nan 8.270 nan 0.000 0.433 91 S N 0.587 116.092 115.700 -0.326 0.000 2.348 91 S HA -0.164 -5.775 4.470 -16.802 0.000 0.221 91 S C 2.002 176.441 174.600 -0.270 0.000 1.033 91 S CA 1.484 59.520 58.200 -0.273 0.000 1.010 91 S CB -0.284 62.752 63.200 -0.273 0.000 0.891 91 S HN 0.317 nan 8.310 nan 0.000 0.442 92 K N 0.627 120.840 120.400 -0.311 0.000 2.152 92 K HA -0.041 -5.802 4.320 -16.802 0.000 0.206 92 K C 1.952 178.335 176.600 -0.362 0.000 1.048 92 K CA 1.385 57.497 56.287 -0.291 0.000 0.933 92 K CB -0.326 32.005 32.500 -0.282 0.000 0.721 92 K HN 0.511 nan 8.250 nan 0.000 0.447 93 L N -1.124 119.745 121.223 -0.590 0.000 2.357 93 L HA 0.065 -5.677 4.340 -16.802 0.000 0.211 93 L C 1.223 177.706 176.870 -0.645 0.000 1.075 93 L CA 0.205 54.567 54.840 -0.796 0.000 0.830 93 L CB 0.044 41.273 42.059 -1.385 0.000 0.996 93 L HN -0.023 nan 8.230 nan 0.000 0.467 94 F N -0.779 119.063 119.950 -0.179 0.000 2.767 94 F HA 0.467 -5.087 4.527 -16.802 0.000 0.323 94 F C 1.628 177.357 175.800 -0.118 0.000 1.091 94 F CA -0.060 57.857 58.000 -0.139 0.000 1.192 94 F CB -0.393 38.521 39.000 -0.143 0.000 1.056 94 F HN 0.062 nan 8.300 nan 0.000 0.571 95 G N 1.771 110.565 108.800 -0.010 0.000 2.557 95 G HA2 -0.349 -6.470 3.960 -16.802 0.000 0.292 95 G HA3 -0.349 -6.470 3.960 -16.802 0.000 0.292 95 G C 0.941 175.825 174.900 -0.026 0.000 1.162 95 G CA 0.502 45.582 45.100 -0.032 0.000 0.964 95 G HN 0.270 nan 8.290 nan 0.000 0.541 96 N N 2.104 120.806 118.700 0.004 0.000 2.280 96 N HA 0.088 -5.253 4.740 -16.802 0.000 0.192 96 N C 0.708 176.242 175.510 0.040 0.000 1.109 96 N CA 0.596 53.662 53.050 0.027 0.000 0.855 96 N CB 0.712 39.216 38.487 0.028 0.000 0.974 96 N HN 0.755 nan 8.380 nan 0.000 0.482 97 E N 1.920 122.136 120.200 0.028 0.000 2.344 97 E HA 0.037 -5.694 4.350 -16.802 0.000 0.270 97 E C -0.407 176.185 176.600 -0.014 0.000 1.021 97 E CA -0.092 56.304 56.400 -0.007 0.000 0.887 97 E CB 0.737 30.413 29.700 -0.041 0.000 0.997 97 E HN -0.014 nan 8.360 nan 0.000 0.429 98 K N 2.356 122.731 120.400 -0.040 0.000 2.237 98 K HA 0.235 -5.526 4.320 -16.802 0.000 0.270 98 K C -0.281 176.227 176.600 -0.152 0.000 1.015 98 K CA -0.402 55.849 56.287 -0.061 0.000 0.949 98 K CB 1.263 33.703 32.500 -0.099 0.000 0.976 98 K HN 0.422 nan 8.250 nan 0.000 0.472 99 V N -0.622 119.198 119.914 -0.156 0.000 3.130 99 V HA 0.545 -5.417 4.120 -16.802 0.000 0.310 99 V C -1.051 174.909 176.094 -0.224 0.000 1.158 99 V CA -1.188 60.995 62.300 -0.194 0.000 1.029 99 V CB 1.206 32.943 31.823 -0.143 0.000 1.057 99 V HN 0.509 nan 8.190 nan 0.000 0.436 100 F N 2.215 122.127 119.950 -0.064 0.000 2.384 100 F HA 0.741 -4.808 4.527 -16.794 0.000 0.338 100 F C -0.039 175.738 175.800 -0.038 0.000 1.103 100 F CA -0.315 57.671 58.000 -0.023 0.000 1.157 100 F CB 1.656 40.644 39.000 -0.020 0.000 1.167 100 F HN 0.537 nan 8.300 nan 0.000 0.529 101 L N 5.908 127.231 121.223 0.167 0.000 2.356 101 L HA 0.571 -5.170 4.340 -16.802 0.000 0.277 101 L C -0.980 175.933 176.870 0.071 0.000 0.996 101 L CA -0.622 54.245 54.840 0.045 0.000 0.822 101 L CB 1.348 43.376 42.059 -0.052 0.000 1.256 101 L HN 0.595 nan 8.230 nan 0.000 0.413 102 M N 4.387 124.002 119.600 0.024 0.000 2.393 102 M HA 0.778 -4.823 4.480 -16.802 0.000 0.316 102 M C -0.870 175.428 176.300 -0.003 0.000 1.087 102 M CA -0.376 54.935 55.300 0.020 0.000 0.937 102 M CB 1.463 34.067 32.600 0.007 0.000 1.668 102 M HN 0.738 nan 8.290 nan 0.000 0.438 103 G N 1.821 110.624 108.800 0.004 0.000 2.638 103 G HA2 0.557 -5.564 3.960 -16.802 0.000 0.302 103 G HA3 0.557 -5.564 3.960 -16.802 0.000 0.302 103 G C -1.821 173.084 174.900 0.008 0.000 1.365 103 G CA -0.439 44.652 45.100 -0.014 0.000 0.987 103 G HN 0.744 nan 8.290 nan 0.000 0.495 104 S N 1.675 117.386 115.700 0.018 0.000 2.473 104 S HA 0.689 -4.922 4.470 -16.802 0.000 0.307 104 S C 0.844 175.515 174.600 0.118 0.000 1.094 104 S CA 0.761 58.987 58.200 0.042 0.000 1.070 104 S CB 1.295 64.520 63.200 0.041 0.000 1.019 104 S HN 1.907 nan 8.310 nan 0.000 0.480 105 S N 3.242 119.006 115.700 0.107 0.000 4.139 105 S HA -0.355 -5.966 4.470 -16.802 0.000 0.603 105 S C 0.907 175.645 174.600 0.230 0.000 1.897 105 S CA 1.700 60.061 58.200 0.268 0.000 4.241 105 S CB -2.038 61.421 63.200 0.432 0.000 0.221 105 S HN 1.412 nan 8.310 nan 0.000 0.488 106 Y N 2.174 122.558 120.300 0.140 0.000 2.207 106 Y HA 0.025 -5.507 4.550 -16.802 0.000 0.287 106 Y C 2.310 178.220 175.900 0.016 0.000 1.156 106 Y CA 2.363 60.493 58.100 0.050 0.000 1.182 106 Y CB -1.069 37.402 38.460 0.018 0.000 0.979 106 Y HN 0.498 nan 8.280 nan 0.000 0.521 107 G N -0.249 108.489 108.800 -0.103 0.000 2.450 107 G HA2 -0.258 -6.379 3.960 -16.802 0.000 0.220 107 G HA3 -0.258 -6.379 3.960 -16.802 0.000 0.220 107 G C 1.780 176.577 174.900 -0.171 0.000 1.130 107 G CA 0.758 45.724 45.100 -0.224 0.000 0.760 107 G HN 0.613 nan 8.290 nan 0.000 0.557 108 G N 1.078 109.845 108.800 -0.056 0.000 2.404 108 G HA2 0.063 -6.058 3.960 -16.802 0.000 0.215 108 G HA3 0.063 -6.058 3.960 -16.802 0.000 0.215 108 G C 2.067 176.974 174.900 0.011 0.000 1.174 108 G CA 1.445 46.549 45.100 0.006 0.000 0.780 108 G HN 0.607 nan 8.290 nan 0.000 0.537 109 A N 0.342 123.153 122.820 -0.015 0.000 1.940 109 A HA 0.033 -5.728 4.320 -16.802 0.000 0.219 109 A C 2.360 179.897 177.584 -0.079 0.000 1.176 109 A CA 1.692 53.767 52.037 0.064 0.000 0.631 109 A CB -0.405 18.598 19.000 0.004 0.000 0.814 109 A HN 0.448 nan 8.150 nan 0.000 0.446 110 L N -0.578 120.421 121.223 -0.374 0.000 2.093 110 L HA 0.018 -5.723 4.340 -16.802 0.000 0.208 110 L C 2.626 179.486 176.870 -0.017 0.000 1.085 110 L CA 1.914 56.567 54.840 -0.311 0.000 0.755 110 L CB -0.524 41.212 42.059 -0.538 0.000 0.904 110 L HN 0.320 nan 8.230 nan 0.000 0.435 111 A N -0.592 122.223 122.820 -0.009 0.000 1.930 111 A HA -0.130 -5.891 4.320 -16.802 0.000 0.217 111 A C 2.223 179.923 177.584 0.193 0.000 1.175 111 A CA 1.798 53.887 52.037 0.086 0.000 0.627 111 A CB -0.785 18.240 19.000 0.041 0.000 0.815 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 L N -0.798 120.532 121.223 0.179 0.000 2.027 112 L HA -0.170 -5.911 4.340 -16.802 0.000 0.206 112 L C 3.073 180.080 176.870 0.229 0.000 1.074 112 L CA 1.110 56.071 54.840 0.202 0.000 0.745 112 L CB -0.463 41.725 42.059 0.214 0.000 0.898 112 L HN 0.417 nan 8.230 nan 0.000 0.433 113 A N -1.064 121.936 122.820 0.299 0.000 1.969 113 A HA -0.267 -6.028 4.320 -16.802 0.000 0.218 113 A C 2.157 179.870 177.584 0.214 0.000 1.169 113 A CA 1.340 53.555 52.037 0.297 0.000 0.635 113 A CB -0.781 18.472 19.000 0.422 0.000 0.810 113 A HN 0.484 nan 8.150 nan 0.000 0.445 114 Y N 0.573 120.957 120.300 0.139 0.000 2.114 114 Y HA -0.089 -5.619 4.550 -16.801 0.000 0.284 114 Y C 2.670 178.663 175.900 0.154 0.000 1.143 114 Y CA 1.556 59.758 58.100 0.170 0.000 1.135 114 Y CB -0.553 37.995 38.460 0.148 0.000 0.980 114 Y HN 0.296 nan 8.280 nan 0.000 0.499 115 A N -0.453 122.547 122.820 0.299 0.000 1.940 115 A HA -0.198 -5.959 4.320 -16.802 0.000 0.219 115 A C 2.336 179.932 177.584 0.020 0.000 1.176 115 A CA 2.021 54.165 52.037 0.178 0.000 0.631 115 A CB -1.440 17.676 19.000 0.192 0.000 0.814 115 A HN 0.391 nan 8.150 nan 0.000 0.446 116 V N -0.241 119.684 119.914 0.018 0.000 2.392 116 V HA -0.262 -6.223 4.120 -16.802 0.000 0.249 116 V C 2.508 178.523 176.094 -0.130 0.000 1.059 116 V CA 2.551 64.830 62.300 -0.034 0.000 1.051 116 V CB -0.452 31.369 31.823 -0.003 0.000 0.658 116 V HN 0.740 nan 8.190 nan 0.000 0.455 117 K N -1.811 118.445 120.400 -0.240 0.000 2.313 117 K HA 0.035 -5.727 4.320 -16.802 0.000 0.197 117 K C 0.818 177.022 176.600 -0.661 0.000 1.061 117 K CA 0.386 56.384 56.287 -0.481 0.000 0.980 117 K CB 0.389 32.505 32.500 -0.641 0.000 0.888 117 K HN 0.458 nan 8.250 nan 0.000 0.502 118 Y N 1.669 121.744 120.300 -0.375 0.000 2.713 118 Y HA 0.153 -5.379 4.550 -16.803 0.000 0.269 118 Y C 1.068 176.840 175.900 -0.213 0.000 1.106 118 Y CA -0.640 57.232 58.100 -0.381 0.000 1.174 118 Y CB 0.526 38.571 38.460 -0.692 0.000 1.186 118 Y HN 0.160 nan 8.280 nan 0.000 0.555 119 Q N -0.629 119.155 119.800 -0.025 0.000 2.364 119 Q HA -0.209 -5.950 4.340 -16.802 0.000 0.209 119 Q C 1.023 177.024 176.000 0.002 0.000 0.977 119 Q CA 1.892 57.723 55.803 0.046 0.000 0.885 119 Q CB -0.114 28.634 28.738 0.017 0.000 0.941 119 Q HN 0.337 nan 8.270 nan 0.000 0.464 120 D N 0.512 120.855 120.400 -0.094 0.000 2.350 120 D HA -0.170 -5.611 4.640 -16.802 0.000 0.216 120 D C 0.996 177.172 176.300 -0.207 0.000 0.968 120 D CA 0.837 54.728 54.000 -0.181 0.000 0.894 120 D CB 0.066 40.702 40.800 -0.274 0.000 0.909 120 D HN 0.401 nan 8.370 nan 0.000 0.520 121 H N -0.914 118.198 119.070 0.069 0.000 2.549 121 H HA 0.284 -5.242 4.556 -16.803 0.000 0.279 121 H C 0.030 175.383 175.328 0.041 0.000 1.018 121 H CA 0.038 56.124 56.048 0.064 0.000 1.175 121 H CB 0.438 30.269 29.762 0.115 0.000 1.485 121 H HN 0.189 nan 8.280 nan 0.000 0.543 122 L N -0.221 121.063 121.223 0.102 0.000 2.319 122 L HA 0.359 -5.382 4.340 -16.802 0.000 0.267 122 L C 1.081 177.846 176.870 -0.175 0.000 1.011 122 L CA -0.653 54.179 54.840 -0.013 0.000 0.818 122 L CB 2.365 44.477 42.059 0.088 0.000 1.316 122 L HN -0.214 nan 8.230 nan 0.000 0.432 123 K N 0.274 120.408 120.400 -0.442 0.000 2.350 123 K HA 0.346 -5.415 4.320 -16.802 0.000 0.196 123 K C 0.405 176.734 176.600 -0.451 0.000 1.084 123 K CA 0.224 56.139 56.287 -0.621 0.000 0.967 123 K CB 1.138 32.887 32.500 -1.252 0.000 0.950 123 K HN 0.796 nan 8.250 nan 0.000 0.512 124 G N 0.966 109.572 108.800 -0.323 0.000 2.673 124 G HA2 0.493 -5.628 3.960 -16.802 0.000 0.292 124 G HA3 0.493 -5.628 3.960 -16.802 0.000 0.292 124 G C -2.354 172.778 174.900 0.388 0.000 1.450 124 G CA -0.631 44.633 45.100 0.274 0.000 0.837 124 G HN -0.023 nan 8.290 nan 0.000 0.505 125 L N 0.358 121.805 121.223 0.372 0.000 2.362 125 L HA 0.894 -4.847 4.340 -16.802 0.000 0.271 125 L C -1.043 175.921 176.870 0.158 0.000 1.002 125 L CA -0.923 54.060 54.840 0.238 0.000 0.818 125 L CB 1.740 43.896 42.059 0.162 0.000 1.298 125 L HN 0.470 nan 8.230 nan 0.000 0.420 126 I N 5.036 125.659 120.570 0.088 0.000 2.478 126 I HA 0.515 -5.396 4.170 -16.802 0.000 0.287 126 I C -1.181 174.938 176.117 0.004 0.000 1.042 126 I CA -0.714 60.570 61.300 -0.028 0.000 1.067 126 I CB 2.140 40.118 38.000 -0.037 0.000 1.233 126 I HN 0.231 nan 8.210 nan 0.000 0.431 127 V N 4.403 124.315 119.914 -0.003 0.000 2.483 127 V HA 0.454 -5.507 4.120 -16.802 0.000 0.297 127 V C -0.314 175.807 176.094 0.045 0.000 1.027 127 V CA -0.421 61.900 62.300 0.035 0.000 0.855 127 V CB 1.858 33.715 31.823 0.058 0.000 0.995 127 V HN 0.744 nan 8.190 nan 0.000 0.424 128 S N 2.992 118.722 115.700 0.050 0.000 2.640 128 S HA 0.607 -5.004 4.470 -16.802 0.000 0.320 128 S C 0.883 175.488 174.600 0.007 0.000 1.097 128 S CA 0.107 58.333 58.200 0.044 0.000 1.092 128 S CB 1.304 64.540 63.200 0.060 0.000 0.988 128 S HN 1.531 nan 8.310 nan 0.000 0.470 129 G N 2.797 111.628 108.800 0.053 0.000 2.225 129 G HA2 -0.208 -6.329 3.960 -16.802 0.000 0.267 129 G HA3 -0.208 -6.329 3.960 -16.802 0.000 0.267 129 G C 0.490 175.502 174.900 0.186 0.000 1.024 129 G CA 0.104 45.281 45.100 0.128 0.000 0.784 129 G HN 1.011 nan 8.290 nan 0.000 0.507 130 G N -0.903 107.978 108.800 0.136 0.000 2.535 130 G HA2 0.889 -5.232 3.960 -16.802 0.000 0.282 130 G HA3 0.889 -5.232 3.960 -16.802 0.000 0.282 130 G C -0.083 174.921 174.900 0.174 0.000 1.350 130 G CA -0.179 45.011 45.100 0.149 0.000 1.039 130 G HN 1.626 nan 8.290 nan 0.000 0.509 131 L N -3.883 117.457 121.223 0.195 0.000 2.612 131 L HA 0.604 -5.137 4.340 -16.802 0.000 0.256 131 L C 0.416 177.457 176.870 0.286 0.000 0.949 131 L CA -0.439 54.532 54.840 0.218 0.000 0.867 131 L CB 1.884 44.083 42.059 0.234 0.000 1.417 131 L HN 0.517 nan 8.230 nan 0.000 0.414 132 S N -0.968 114.856 115.700 0.206 0.000 2.523 132 S HA 0.296 -5.315 4.470 -16.802 0.000 0.217 132 S C 0.521 175.134 174.600 0.021 0.000 0.996 132 S CA 0.360 58.637 58.200 0.128 0.000 0.921 132 S CB 0.229 63.449 63.200 0.033 0.000 0.829 132 S HN 0.831 nan 8.310 nan 0.000 0.495 133 S N 0.307 116.085 115.700 0.129 0.000 2.736 133 S HA 0.511 -5.100 4.470 -16.802 0.000 0.285 133 S C 0.556 175.271 174.600 0.192 0.000 1.163 133 S CA -0.593 57.669 58.200 0.103 0.000 1.025 133 S CB 1.441 64.666 63.200 0.041 0.000 1.030 133 S HN 0.049 nan 8.310 nan 0.000 0.486 134 V N 6.714 126.784 119.914 0.260 0.000 2.307 134 V HA 0.015 -5.946 4.120 -16.802 0.000 0.245 134 V C -0.994 175.193 176.094 0.156 0.000 1.045 134 V CA 1.407 63.849 62.300 0.235 0.000 1.024 134 V CB -1.309 30.676 31.823 0.270 0.000 0.651 134 V HN 0.618 nan 8.190 nan 0.000 0.449 135 P HA -0.185 nan 4.420 nan 0.000 0.216 135 P C 1.935 179.288 177.300 0.088 0.000 1.153 135 P CA 1.355 64.513 63.100 0.095 0.000 0.858 135 P CB -0.060 31.684 31.700 0.073 0.000 0.789 136 L N -1.083 120.191 121.223 0.085 0.000 2.093 136 L HA -0.107 -5.848 4.340 -16.802 0.000 0.208 136 L C 1.995 178.920 176.870 0.093 0.000 1.085 136 L CA 2.112 56.999 54.840 0.078 0.000 0.755 136 L CB -1.535 40.567 42.059 0.071 0.000 0.904 136 L HN -0.055 nan 8.230 nan 0.000 0.435 137 T N -1.356 113.266 114.554 0.114 0.000 2.788 137 T HA -0.139 -5.871 4.350 -16.802 0.000 0.268 137 T C 1.943 176.713 174.700 0.117 0.000 1.044 137 T CA 1.535 63.708 62.100 0.123 0.000 1.139 137 T CB -0.286 68.669 68.868 0.146 0.000 0.867 137 T HN 0.190 nan 8.240 nan 0.000 0.454 138 V N 1.646 121.628 119.914 0.113 0.000 2.307 138 V HA -0.151 -6.112 4.120 -16.802 0.000 0.245 138 V C 2.518 178.670 176.094 0.097 0.000 1.045 138 V CA 1.673 64.038 62.300 0.109 0.000 1.024 138 V CB -0.557 31.327 31.823 0.102 0.000 0.651 138 V HN 0.447 nan 8.190 nan 0.000 0.449 139 K N -0.042 120.409 120.400 0.085 0.000 2.044 139 K HA -0.255 -6.016 4.320 -16.802 0.000 0.210 139 K C 2.170 178.814 176.600 0.073 0.000 1.049 139 K CA 1.930 58.260 56.287 0.072 0.000 0.927 139 K CB -0.169 32.369 32.500 0.063 0.000 0.713 139 K HN 0.398 nan 8.250 nan 0.000 0.443 140 E N 0.497 120.744 120.200 0.078 0.000 2.077 140 E HA -0.181 -5.912 4.350 -16.802 0.000 0.193 140 E C 2.089 178.739 176.600 0.084 0.000 0.989 140 E CA 1.408 57.853 56.400 0.075 0.000 0.800 140 E CB -0.174 29.572 29.700 0.075 0.000 0.746 140 E HN 0.488 nan 8.360 nan 0.000 0.452 141 M N 0.470 120.136 119.600 0.111 0.000 2.213 141 M HA -0.155 -5.756 4.480 -16.802 0.000 0.263 141 M C 1.820 178.189 176.300 0.114 0.000 1.062 141 M CA 1.126 56.519 55.300 0.155 0.000 1.105 141 M CB -0.489 32.232 32.600 0.201 0.000 1.385 141 M HN 0.131 nan 8.290 nan 0.000 0.417 142 N N 0.034 118.785 118.700 0.084 0.000 2.104 142 N HA -0.204 -5.545 4.740 -16.802 0.000 0.190 142 N C 1.805 177.352 175.510 0.062 0.000 1.024 142 N CA 1.017 54.101 53.050 0.057 0.000 0.853 142 N CB -0.247 38.276 38.487 0.060 0.000 1.008 142 N HN 0.324 nan 8.380 nan 0.000 0.424 143 R N 1.501 122.043 120.500 0.069 0.000 2.091 143 R HA -0.107 -5.848 4.340 -16.802 0.000 0.238 143 R C 2.089 178.442 176.300 0.089 0.000 1.136 143 R CA 1.105 57.247 56.100 0.069 0.000 0.959 143 R CB -0.281 30.056 30.300 0.062 0.000 0.856 143 R HN 0.223 nan 8.270 nan 0.000 0.437 144 L N 0.579 121.860 121.223 0.098 0.000 2.127 144 L HA -0.205 -5.946 4.340 -16.802 0.000 0.211 144 L C 2.326 179.346 176.870 0.250 0.000 1.089 144 L CA 0.708 55.622 54.840 0.124 0.000 0.757 144 L CB -0.373 41.667 42.059 -0.031 0.000 0.899 144 L HN 0.276 nan 8.230 nan 0.000 0.434 145 I N -0.223 120.455 120.570 0.179 0.000 2.252 145 I HA -0.233 -6.144 4.170 -16.802 0.000 0.245 145 I C 2.056 178.226 176.117 0.088 0.000 1.102 145 I CA 1.404 62.757 61.300 0.089 0.000 1.385 145 I CB -1.059 36.889 38.000 -0.087 0.000 1.064 145 I HN 0.276 nan 8.210 nan 0.000 0.414 146 D N 0.909 121.355 120.400 0.076 0.000 2.219 146 D HA -0.149 -5.591 4.640 -16.802 0.000 0.205 146 D C 1.746 178.093 176.300 0.079 0.000 0.970 146 D CA 0.842 54.880 54.000 0.063 0.000 0.851 146 D CB -0.059 40.772 40.800 0.052 0.000 0.943 146 D HN 0.497 nan 8.370 nan 0.000 0.488 147 E N -0.140 120.129 120.200 0.116 0.000 2.502 147 E HA 0.014 -5.717 4.350 -16.802 0.000 0.194 147 E C 0.356 177.048 176.600 0.154 0.000 1.062 147 E CA -0.309 56.169 56.400 0.131 0.000 0.867 147 E CB 0.419 30.214 29.700 0.159 0.000 0.888 147 E HN 0.100 nan 8.360 nan 0.000 0.510 148 L N 2.091 123.407 121.223 0.155 0.000 2.439 148 L HA 0.194 -5.547 4.340 -16.802 0.000 0.261 148 L C -2.077 174.801 176.870 0.014 0.000 1.153 148 L CA -2.186 52.739 54.840 0.141 0.000 0.808 148 L CB 0.288 42.460 42.059 0.188 0.000 1.126 148 L HN -0.139 nan 8.230 nan 0.000 0.460 149 P HA 0.019 nan 4.420 nan 0.000 0.268 149 P C 0.045 177.231 177.300 -0.189 0.000 1.205 149 P CA 0.119 63.103 63.100 -0.194 0.000 0.771 149 P CB 0.609 32.083 31.700 -0.378 0.000 0.858 150 A N 4.546 127.280 122.820 -0.144 0.000 1.887 150 A HA -0.334 -6.095 4.320 -16.802 0.000 0.225 150 A C 2.197 179.706 177.584 -0.124 0.000 1.464 150 A CA 2.973 54.944 52.037 -0.110 0.000 0.717 150 A CB -1.758 17.181 19.000 -0.101 0.000 0.848 150 A HN 0.689 nan 8.150 nan 0.000 0.477 151 K N -1.330 118.940 120.400 -0.216 0.000 2.001 151 K HA -0.255 -6.016 4.320 -16.802 0.000 0.223 151 K C 1.941 178.522 176.600 -0.032 0.000 1.055 151 K CA 2.421 58.596 56.287 -0.186 0.000 0.965 151 K CB -0.576 31.704 32.500 -0.366 0.000 0.730 151 K HN 0.695 nan 8.250 nan 0.000 0.449 152 Y N -0.076 120.184 120.300 -0.067 0.000 2.193 152 Y HA -0.255 -5.786 4.550 -16.802 0.000 0.285 152 Y C 2.791 178.667 175.900 -0.041 0.000 1.166 152 Y CA 1.064 59.128 58.100 -0.061 0.000 1.181 152 Y CB -0.217 38.158 38.460 -0.142 0.000 0.976 152 Y HN 0.240 nan 8.280 nan 0.000 0.520 153 R N 0.729 121.285 120.500 0.092 0.000 2.075 153 R HA -0.165 -5.906 4.340 -16.802 0.000 0.232 153 R C 1.464 177.790 176.300 0.043 0.000 1.126 153 R CA 1.954 58.081 56.100 0.045 0.000 0.963 153 R CB -0.149 30.162 30.300 0.019 0.000 0.858 153 R HN 0.340 nan 8.270 nan 0.000 0.435 154 D N 0.251 120.670 120.400 0.033 0.000 2.149 154 D HA -0.095 -5.536 4.640 -16.802 0.000 0.201 154 D C 1.750 178.073 176.300 0.039 0.000 0.972 154 D CA 1.252 55.259 54.000 0.012 0.000 0.835 154 D CB -0.248 40.540 40.800 -0.019 0.000 0.966 154 D HN 0.332 nan 8.370 nan 0.000 0.476 155 A N 1.522 124.424 122.820 0.137 0.000 1.908 155 A HA -0.163 -5.924 4.320 -16.802 0.000 0.218 155 A C 2.210 180.055 177.584 0.434 0.000 1.181 155 A CA 0.949 53.178 52.037 0.319 0.000 0.627 155 A CB -0.512 18.749 19.000 0.435 0.000 0.818 155 A HN 0.108 nan 8.150 nan 0.000 0.445 156 I N -0.091 120.668 120.570 0.314 0.000 2.226 156 I HA -0.211 -6.123 4.170 -16.802 0.000 0.245 156 I C 2.252 178.550 176.117 0.302 0.000 1.100 156 I CA 1.661 63.206 61.300 0.407 0.000 1.374 156 I CB -1.233 36.816 38.000 0.081 0.000 1.057 156 I HN 0.392 nan 8.210 nan 0.000 0.413 157 K N 0.632 121.112 120.400 0.133 0.000 2.001 157 K HA -0.168 -5.929 4.320 -16.802 0.000 0.208 157 K C 2.186 178.780 176.600 -0.009 0.000 1.048 157 K CA 1.089 57.411 56.287 0.058 0.000 0.932 157 K CB -0.107 32.405 32.500 0.020 0.000 0.715 157 K HN 0.186 nan 8.250 nan 0.000 0.437 158 K N 0.672 121.019 120.400 -0.087 0.000 1.967 158 K HA -0.149 -5.910 4.320 -16.802 0.000 0.212 158 K C 2.173 178.621 176.600 -0.253 0.000 1.044 158 K CA 1.599 57.744 56.287 -0.236 0.000 0.942 158 K CB -0.249 31.981 32.500 -0.449 0.000 0.726 158 K HN 0.132 nan 8.250 nan 0.000 0.440 159 Y N 0.114 120.373 120.300 -0.069 0.000 2.224 159 Y HA -0.139 -5.670 4.550 -16.802 0.000 0.289 159 Y C 2.439 178.039 175.900 -0.501 0.000 1.146 159 Y CA 0.847 58.800 58.100 -0.245 0.000 1.182 159 Y CB -0.456 37.885 38.460 -0.198 0.000 0.983 159 Y HN 0.345 nan 8.280 nan 0.000 0.524 160 G N -0.876 107.788 108.800 -0.228 0.000 2.402 160 G HA2 -0.229 -6.350 3.960 -16.802 0.000 0.216 160 G HA3 -0.229 -6.350 3.960 -16.802 0.000 0.216 160 G C 1.789 176.581 174.900 -0.180 0.000 1.162 160 G CA 1.141 46.081 45.100 -0.268 0.000 0.777 160 G HN 0.327 nan 8.290 nan 0.000 0.539 161 S N 0.725 116.373 115.700 -0.087 0.000 2.447 161 S HA -0.082 -5.693 4.470 -16.802 0.000 0.233 161 S C 2.549 177.094 174.600 -0.091 0.000 1.006 161 S CA 1.446 59.612 58.200 -0.055 0.000 0.957 161 S CB -0.079 63.099 63.200 -0.037 0.000 0.773 161 S HN 0.617 nan 8.310 nan 0.000 0.507 162 S N -0.085 115.526 115.700 -0.149 0.000 2.503 162 S HA 0.422 -5.189 4.470 -16.802 0.000 0.215 162 S C 1.417 175.901 174.600 -0.194 0.000 1.003 162 S CA 0.462 58.583 58.200 -0.131 0.000 0.910 162 S CB 0.196 63.338 63.200 -0.097 0.000 0.790 162 S HN 0.690 nan 8.310 nan 0.000 0.514 163 G N 0.897 109.452 108.800 -0.408 0.000 2.132 163 G HA2 -0.213 -6.334 3.960 -16.802 0.000 0.228 163 G HA3 -0.213 -6.334 3.960 -16.802 0.000 0.228 163 G C 0.160 174.665 174.900 -0.657 0.000 1.000 163 G CA 0.093 44.813 45.100 -0.633 0.000 0.693 163 G HN 0.510 nan 8.290 nan 0.000 0.515 164 S N 0.464 115.805 115.700 -0.599 0.000 3.266 164 S HA 0.385 -5.226 4.470 -16.802 0.000 0.209 164 S C 1.398 175.697 174.600 -0.503 0.000 1.409 164 S CA -0.422 57.555 58.200 -0.372 0.000 1.179 164 S CB -0.315 62.797 63.200 -0.147 0.000 1.218 164 S HN 0.445 nan 8.310 nan 0.000 0.514 165 Y N 1.439 121.562 120.300 -0.294 0.000 2.483 165 Y HA -0.128 -5.659 4.550 -16.802 0.000 0.291 165 Y C 2.471 178.389 175.900 0.029 0.000 1.143 165 Y CA 0.657 58.619 58.100 -0.229 0.000 1.289 165 Y CB -0.064 38.367 38.460 -0.048 0.000 0.983 165 Y HN 0.478 nan 8.280 nan 0.000 0.556 166 E N 0.667 120.906 120.200 0.064 0.000 2.442 166 E HA -0.077 -5.808 4.350 -16.802 0.000 0.195 166 E C -0.029 176.547 176.600 -0.039 0.000 1.030 166 E CA 0.069 56.490 56.400 0.034 0.000 0.869 166 E CB -0.759 28.949 29.700 0.012 0.000 0.857 166 E HN 0.378 nan 8.360 nan 0.000 0.505 167 N N 3.421 122.036 118.700 -0.141 0.000 2.294 167 N HA -0.065 -5.406 4.740 -16.802 0.000 0.248 167 N C -1.368 174.036 175.510 -0.177 0.000 1.242 167 N CA -0.519 52.355 53.050 -0.292 0.000 0.848 167 N CB 0.939 38.951 38.487 -0.791 0.000 1.084 167 N HN -0.143 nan 8.380 nan 0.000 0.457 168 P HA -0.123 nan 4.420 nan 0.000 0.221 168 P C 0.072 177.333 177.300 -0.064 0.000 1.150 168 P CA 1.434 64.481 63.100 -0.087 0.000 0.800 168 P CB 0.281 31.940 31.700 -0.067 0.000 0.787 169 E N -1.031 119.110 120.200 -0.100 0.000 2.051 169 E HA -0.156 -5.887 4.350 -16.802 0.000 0.189 169 E C 2.216 178.868 176.600 0.086 0.000 0.979 169 E CA 0.605 57.026 56.400 0.035 0.000 0.803 169 E CB -0.730 29.059 29.700 0.149 0.000 0.761 169 E HN 0.143 nan 8.360 nan 0.000 0.451 170 Y N 2.436 122.677 120.300 -0.098 0.000 2.114 170 Y HA -0.322 -5.853 4.550 -16.800 0.000 0.282 170 Y C 2.337 178.246 175.900 0.017 0.000 1.165 170 Y CA 1.825 59.949 58.100 0.039 0.000 1.148 170 Y CB -0.086 38.373 38.460 -0.003 0.000 0.972 170 Y HN -0.009 nan 8.280 nan 0.000 0.504 171 Q N 0.182 119.995 119.800 0.021 0.000 2.077 171 Q HA -0.296 -6.037 4.340 -16.802 0.000 0.206 171 Q C 2.273 178.172 176.000 -0.169 0.000 0.989 171 Q CA 2.104 57.859 55.803 -0.080 0.000 0.853 171 Q CB -0.572 28.144 28.738 -0.037 0.000 0.907 171 Q HN 0.703 nan 8.270 nan 0.000 0.418 172 E N 0.137 120.253 120.200 -0.140 0.000 2.118 172 E HA -0.180 -5.911 4.350 -16.802 0.000 0.195 172 E C 1.837 178.159 176.600 -0.464 0.000 0.992 172 E CA 1.038 57.313 56.400 -0.208 0.000 0.804 172 E CB 0.025 29.678 29.700 -0.079 0.000 0.741 172 E HN 0.333 nan 8.360 nan 0.000 0.458 173 A N 0.250 122.812 122.820 -0.431 0.000 1.872 173 A HA -0.099 -5.860 4.320 -16.802 0.000 0.214 173 A C 2.388 179.808 177.584 -0.273 0.000 1.187 173 A CA 1.220 52.945 52.037 -0.520 0.000 0.614 173 A CB -0.592 18.295 19.000 -0.187 0.000 0.826 173 A HN 0.210 nan 8.150 nan 0.000 0.442 174 V N 1.387 121.142 119.914 -0.267 0.000 2.392 174 V HA -0.308 -6.269 4.120 -16.802 0.000 0.249 174 V C 2.477 178.443 176.094 -0.213 0.000 1.059 174 V CA 2.222 64.419 62.300 -0.171 0.000 1.051 174 V CB -1.039 30.563 31.823 -0.368 0.000 0.658 174 V HN 0.756 nan 8.190 nan 0.000 0.455 175 N N -0.766 117.819 118.700 -0.191 0.000 2.084 175 N HA -0.239 -5.580 4.740 -16.802 0.000 0.190 175 N C 2.063 177.674 175.510 0.167 0.000 1.030 175 N CA 1.888 54.917 53.050 -0.035 0.000 0.849 175 N CB -0.174 38.254 38.487 -0.097 0.000 1.012 175 N HN 0.584 nan 8.380 nan 0.000 0.423 176 Y N 0.820 121.059 120.300 -0.103 0.000 2.070 176 Y HA -0.269 -5.798 4.550 -16.798 0.000 0.280 176 Y C 2.354 178.350 175.900 0.160 0.000 1.148 176 Y CA 2.044 60.123 58.100 -0.036 0.000 1.125 176 Y CB -0.868 37.458 38.460 -0.224 0.000 0.975 176 Y HN 0.065 nan 8.280 nan 0.000 0.492 177 F N -0.398 119.733 119.950 0.302 0.000 2.063 177 F HA -0.388 -5.939 4.527 -16.797 0.000 0.298 177 F C 2.035 178.092 175.800 0.428 0.000 1.109 177 F CA 2.078 60.306 58.000 0.380 0.000 1.212 177 F CB -0.943 38.263 39.000 0.344 0.000 0.973 177 F HN 0.125 nan 8.300 nan 0.000 0.480 178 Y N 0.259 120.823 120.300 0.439 0.000 2.081 178 Y HA -0.283 -5.811 4.550 -16.797 0.000 0.280 178 Y C 2.848 178.824 175.900 0.126 0.000 1.163 178 Y CA 1.808 60.095 58.100 0.312 0.000 1.135 178 Y CB -1.600 37.095 38.460 0.392 0.000 0.970 178 Y HN 0.252 nan 8.280 nan 0.000 0.498 179 H N -0.782 118.449 119.070 0.270 0.000 2.567 179 H HA -0.099 -5.623 4.556 -16.800 0.000 0.276 179 H C 1.606 176.830 175.328 -0.174 0.000 1.016 179 H CA 1.259 57.371 56.048 0.107 0.000 1.186 179 H CB 0.312 30.061 29.762 -0.023 0.000 1.351 179 H HN 0.380 nan 8.280 nan 0.000 0.605 180 Q N -0.779 118.876 119.800 -0.243 0.000 2.391 180 Q HA 0.010 -5.731 4.340 -16.802 0.000 0.243 180 Q C 1.049 176.589 176.000 -0.768 0.000 0.874 180 Q CA 0.586 56.025 55.803 -0.605 0.000 0.950 180 Q CB 0.816 29.061 28.738 -0.823 0.000 1.103 180 Q HN 0.428 nan 8.270 nan 0.000 0.544 181 H N -1.571 117.351 119.070 -0.248 0.000 3.535 181 H HA 0.187 -5.341 4.556 -16.806 0.000 0.260 181 H C 0.798 176.049 175.328 -0.129 0.000 1.173 181 H CA 0.219 56.130 56.048 -0.228 0.000 1.168 181 H CB 0.984 30.427 29.762 -0.532 0.000 1.568 181 H HN 0.188 nan 8.280 nan 0.000 0.602 182 L N 0.084 121.275 121.223 -0.053 0.000 2.276 182 L HA 0.380 -5.361 4.340 -16.802 0.000 0.194 182 L C 0.099 176.846 176.870 -0.205 0.000 1.099 182 L CA 1.180 55.934 54.840 -0.144 0.000 0.800 182 L CB 0.570 42.416 42.059 -0.355 0.000 0.994 182 L HN 0.020 nan 8.230 nan 0.000 0.475 183 L N 0.148 121.186 121.223 -0.308 0.000 2.441 183 L HA 0.378 -5.363 4.340 -16.802 0.000 0.270 183 L C 0.326 177.105 176.870 -0.152 0.000 0.973 183 L CA -0.364 54.238 54.840 -0.398 0.000 0.842 183 L CB 1.714 43.135 42.059 -1.063 0.000 1.239 183 L HN 0.168 nan 8.230 nan 0.000 0.406 184 R N 0.850 121.301 120.500 -0.082 0.000 2.300 184 R HA 0.090 -5.651 4.340 -16.802 0.000 0.199 184 R C 0.768 177.094 176.300 0.044 0.000 0.920 184 R CA 0.148 56.232 56.100 -0.026 0.000 1.046 184 R CB 0.357 30.609 30.300 -0.080 0.000 0.984 184 R HN 0.652 nan 8.270 nan 0.000 0.493 185 S N 0.169 115.900 115.700 0.052 0.000 2.672 185 S HA 0.163 -5.448 4.470 -16.802 0.000 0.276 185 S C 0.054 174.774 174.600 0.200 0.000 1.207 185 S CA -0.977 57.279 58.200 0.093 0.000 1.002 185 S CB 1.926 65.163 63.200 0.062 0.000 0.998 185 S HN 0.144 nan 8.310 nan 0.000 0.542 186 E N 0.051 120.344 120.200 0.155 0.000 2.345 186 E HA 0.101 -5.630 4.350 -16.802 0.000 0.259 186 E C -0.808 175.895 176.600 0.172 0.000 1.117 186 E CA -0.121 56.377 56.400 0.162 0.000 0.913 186 E CB 0.408 30.158 29.700 0.084 0.000 1.057 186 E HN 0.788 nan 8.360 nan 0.000 0.432 187 D N 2.484 122.972 120.400 0.146 0.000 3.357 187 D HA -0.188 -5.629 4.640 -16.802 0.000 0.238 187 D C -1.546 174.861 176.300 0.178 0.000 1.126 187 D CA 0.379 54.445 54.000 0.111 0.000 0.984 187 D CB -0.935 39.899 40.800 0.057 0.000 0.925 187 D HN 0.327 nan 8.370 nan 0.000 0.414 188 W N 3.623 124.851 121.300 -0.120 0.000 2.489 188 W HA 0.254 -5.159 4.660 -16.789 0.000 0.327 188 W C -1.293 175.061 176.519 -0.276 0.000 1.436 188 W CA -1.728 55.488 57.345 -0.214 0.000 1.315 188 W CB -0.501 28.837 29.460 -0.204 0.000 1.373 188 W HN 0.259 nan 8.180 nan 0.000 0.557 189 P HA -0.027 nan 4.420 nan 0.000 0.267 189 P C -1.972 175.132 177.300 -0.326 0.000 1.200 189 P CA -0.646 62.219 63.100 -0.392 0.000 0.772 189 P CB 0.918 32.091 31.700 -0.879 0.000 0.855 190 P HA -0.179 nan 4.420 nan 0.000 0.217 190 P C 1.260 178.455 177.300 -0.174 0.000 1.148 190 P CA 1.572 64.583 63.100 -0.149 0.000 0.828 190 P CB 0.013 31.654 31.700 -0.100 0.000 0.783 191 E N -0.997 119.059 120.200 -0.241 0.000 2.110 191 E HA -0.112 -5.843 4.350 -16.802 0.000 0.193 191 E C 1.934 178.436 176.600 -0.164 0.000 0.988 191 E CA 0.897 57.197 56.400 -0.166 0.000 0.804 191 E CB -0.970 28.699 29.700 -0.053 0.000 0.745 191 E HN 0.074 nan 8.360 nan 0.000 0.458 192 V N 0.589 120.302 119.914 -0.335 0.000 2.323 192 V HA -0.187 -6.149 4.120 -16.802 0.000 0.244 192 V C 2.189 178.192 176.094 -0.151 0.000 1.041 192 V CA 1.257 63.390 62.300 -0.278 0.000 1.025 192 V CB -0.453 31.058 31.823 -0.520 0.000 0.656 192 V HN 0.252 nan 8.190 nan 0.000 0.451 193 L N -0.076 121.087 121.223 -0.101 0.000 2.042 193 L HA -0.237 -5.978 4.340 -16.802 0.000 0.210 193 L C 2.617 179.432 176.870 -0.092 0.000 1.076 193 L CA 1.702 56.517 54.840 -0.040 0.000 0.749 193 L CB -0.628 41.409 42.059 -0.038 0.000 0.893 193 L HN 0.292 nan 8.230 nan 0.000 0.432 194 K N 0.023 120.356 120.400 -0.110 0.000 2.097 194 K HA -0.103 -5.864 4.320 -16.802 0.000 0.206 194 K C 2.229 178.795 176.600 -0.058 0.000 1.049 194 K CA 1.461 57.663 56.287 -0.143 0.000 0.933 194 K CB -0.235 32.202 32.500 -0.105 0.000 0.717 194 K HN 0.041 nan 8.250 nan 0.000 0.442 195 S N 0.312 116.015 115.700 0.004 0.000 2.368 195 S HA -0.008 -5.619 4.470 -16.802 0.000 0.224 195 S C 1.708 176.273 174.600 -0.059 0.000 1.029 195 S CA 1.076 59.301 58.200 0.041 0.000 0.988 195 S CB -0.210 63.011 63.200 0.034 0.000 0.838 195 S HN 0.237 nan 8.310 nan 0.000 0.462 196 L N 1.081 122.233 121.223 -0.118 0.000 2.093 196 L HA -0.093 -5.834 4.340 -16.802 0.000 0.208 196 L C 2.655 179.444 176.870 -0.135 0.000 1.085 196 L CA 1.314 56.069 54.840 -0.142 0.000 0.755 196 L CB -0.478 41.545 42.059 -0.060 0.000 0.904 196 L HN 0.378 nan 8.230 nan 0.000 0.435 197 E N -0.329 119.793 120.200 -0.131 0.000 2.072 197 E HA -0.241 -5.972 4.350 -16.802 0.000 0.191 197 E C 2.226 178.732 176.600 -0.157 0.000 0.985 197 E CA 1.199 57.497 56.400 -0.169 0.000 0.801 197 E CB -0.055 29.502 29.700 -0.239 0.000 0.750 197 E HN 0.372 nan 8.360 nan 0.000 0.452 198 Y N 0.342 120.570 120.300 -0.121 0.000 2.274 198 Y HA -0.165 -5.697 4.550 -16.803 0.000 0.290 198 Y C 2.224 178.052 175.900 -0.119 0.000 1.145 198 Y CA 1.165 59.199 58.100 -0.111 0.000 1.203 198 Y CB -0.606 37.781 38.460 -0.122 0.000 0.984 198 Y HN 0.175 nan 8.280 nan 0.000 0.533 199 A N 0.087 122.892 122.820 -0.025 0.000 1.873 199 A HA -0.175 -5.936 4.320 -16.802 0.000 0.215 199 A C 2.017 179.521 177.584 -0.134 0.000 1.186 199 A CA 1.639 53.584 52.037 -0.153 0.000 0.616 199 A CB -0.610 18.096 19.000 -0.489 0.000 0.823 199 A HN 0.509 nan 8.150 nan 0.000 0.442 200 E N -0.563 119.542 120.200 -0.159 0.000 2.401 200 E HA -0.145 -5.876 4.350 -16.802 0.000 0.199 200 E C 2.081 178.662 176.600 -0.031 0.000 1.023 200 E CA 0.743 57.084 56.400 -0.099 0.000 0.859 200 E CB -0.079 29.559 29.700 -0.103 0.000 0.780 200 E HN 0.543 nan 8.360 nan 0.000 0.523 201 R N 0.101 120.596 120.500 -0.008 0.000 2.087 201 R HA 0.107 -5.634 4.340 -16.802 0.000 0.213 201 R C 1.126 177.465 176.300 0.065 0.000 1.137 201 R CA -0.057 56.057 56.100 0.023 0.000 1.022 201 R CB 0.248 30.557 30.300 0.016 0.000 0.920 201 R HN -0.064 nan 8.270 nan 0.000 0.451 202 R N 1.126 121.681 120.500 0.093 0.000 2.954 202 R HA 0.064 -5.677 4.340 -16.802 0.000 0.276 202 R C 0.912 177.285 176.300 0.122 0.000 1.218 202 R CA 0.173 56.338 56.100 0.109 0.000 1.149 202 R CB -0.091 30.268 30.300 0.098 0.000 1.112 202 R HN 0.215 nan 8.270 nan 0.000 0.577 203 N N -0.630 118.171 118.700 0.167 0.000 2.227 203 N HA 0.011 -5.330 4.740 -16.802 0.000 0.196 203 N C 1.597 177.279 175.510 0.288 0.000 1.142 203 N CA 0.175 53.353 53.050 0.214 0.000 0.887 203 N CB 0.233 38.861 38.487 0.235 0.000 1.022 203 N HN 0.067 nan 8.380 nan 0.000 0.500 204 V N 1.053 121.088 119.914 0.202 0.000 2.287 204 V HA -0.267 -6.228 4.120 -16.802 0.000 0.248 204 V C 2.060 178.173 176.094 0.031 0.000 1.053 204 V CA 1.560 63.874 62.300 0.024 0.000 1.027 204 V CB -0.704 30.915 31.823 -0.340 0.000 0.646 204 V HN 0.227 nan 8.190 nan 0.000 0.447 205 Y N 1.027 121.287 120.300 -0.066 0.000 2.128 205 Y HA -0.282 -5.815 4.550 -16.804 0.000 0.284 205 Y C 2.837 178.706 175.900 -0.052 0.000 1.154 205 Y CA 2.414 60.463 58.100 -0.084 0.000 1.149 205 Y CB -0.187 38.230 38.460 -0.072 0.000 0.976 205 Y HN 0.092 nan 8.280 nan 0.000 0.505 206 R N -0.209 120.377 120.500 0.142 0.000 2.115 206 R HA -0.124 -5.865 4.340 -16.802 0.000 0.230 206 R C 1.616 177.924 176.300 0.013 0.000 1.111 206 R CA 1.622 57.760 56.100 0.062 0.000 0.976 206 R CB -0.157 30.195 30.300 0.086 0.000 0.870 206 R HN 0.349 nan 8.270 nan 0.000 0.445 207 I N 0.094 120.709 120.570 0.075 0.000 2.429 207 I HA -0.084 -5.995 4.170 -16.802 0.000 0.247 207 I C 2.197 178.351 176.117 0.061 0.000 1.099 207 I CA 1.117 62.474 61.300 0.096 0.000 1.422 207 I CB -0.775 37.354 38.000 0.215 0.000 1.112 207 I HN 0.256 nan 8.210 nan 0.000 0.430 208 M N 0.132 119.749 119.600 0.029 0.000 2.325 208 M HA -0.092 -5.693 4.480 -16.802 0.000 0.265 208 M C 1.956 178.139 176.300 -0.195 0.000 1.094 208 M CA 1.409 56.673 55.300 -0.061 0.000 1.161 208 M CB -0.271 32.252 32.600 -0.128 0.000 1.358 208 M HN 0.225 nan 8.290 nan 0.000 0.446 209 N N -0.268 118.215 118.700 -0.361 0.000 2.255 209 N HA 0.176 -5.165 4.740 -16.802 0.000 0.192 209 N C 0.595 175.887 175.510 -0.363 0.000 1.049 209 N CA 1.618 54.378 53.050 -0.485 0.000 0.886 209 N CB 0.399 38.273 38.487 -1.021 0.000 1.064 209 N HN 0.295 nan 8.380 nan 0.000 0.457 210 G N -1.701 106.844 108.800 -0.424 0.000 2.334 210 G HA2 -0.001 -6.122 3.960 -16.802 0.000 0.249 210 G HA3 -0.001 -6.122 3.960 -16.802 0.000 0.249 210 G C -2.196 172.574 174.900 -0.217 0.000 1.327 210 G CA -0.191 44.760 45.100 -0.248 0.000 0.979 210 G HN 0.158 nan 8.290 nan 0.000 0.471 211 P HA 0.068 nan 4.420 nan 0.000 0.214 211 P C 0.561 177.801 177.300 -0.100 0.000 1.163 211 P CA 2.113 64.985 63.100 -0.379 0.000 0.883 211 P CB -0.034 31.107 31.700 -0.933 0.000 0.788 212 N N -4.414 114.211 118.700 -0.126 0.000 3.316 212 N HA 0.120 -5.221 4.740 -16.802 0.000 0.300 212 N C 0.633 176.110 175.510 -0.054 0.000 1.567 212 N CA -0.735 52.299 53.050 -0.027 0.000 0.821 212 N CB -0.227 38.074 38.487 -0.309 0.000 1.748 212 N HN -0.353 nan 8.380 nan 0.000 0.603 213 Q N -0.472 119.355 119.800 0.044 0.000 2.077 213 Q HA -0.092 -5.833 4.340 -16.802 0.000 0.206 213 Q C 1.166 177.173 176.000 0.011 0.000 0.989 213 Q CA 2.014 57.854 55.803 0.063 0.000 0.853 213 Q CB -0.576 28.212 28.738 0.084 0.000 0.907 213 Q HN 0.815 nan 8.270 nan 0.000 0.418 214 F N -0.968 119.018 119.950 0.061 0.000 2.765 214 F HA 0.319 -5.236 4.527 -16.805 0.000 0.302 214 F C 0.142 175.931 175.800 -0.018 0.000 1.111 214 F CA -0.238 57.720 58.000 -0.069 0.000 1.359 214 F CB -0.110 38.616 39.000 -0.457 0.000 1.097 214 F HN -0.321 nan 8.300 nan 0.000 0.577 215 T N 3.356 117.851 114.554 -0.099 0.000 3.053 215 T HA 0.457 -5.274 4.350 -16.802 0.000 0.363 215 T C -0.089 174.586 174.700 -0.042 0.000 1.239 215 T CA -0.187 61.924 62.100 0.018 0.000 1.071 215 T CB 0.409 69.274 68.868 -0.005 0.000 1.089 215 T HN 0.136 nan 8.240 nan 0.000 0.527 216 I N 3.567 124.141 120.570 0.007 0.000 2.317 216 I HA 0.183 -5.728 4.170 -16.802 0.000 0.286 216 I C 1.311 177.429 176.117 0.001 0.000 1.119 216 I CA -0.427 60.857 61.300 -0.026 0.000 1.228 216 I CB 0.180 38.188 38.000 0.013 0.000 1.476 216 I HN 0.570 nan 8.210 nan 0.000 0.514 217 T N -0.555 113.986 114.554 -0.022 0.000 3.092 217 T HA 0.248 -5.483 4.350 -16.802 0.000 0.258 217 T C 1.017 175.713 174.700 -0.007 0.000 1.031 217 T CA -0.275 61.829 62.100 0.008 0.000 0.925 217 T CB 0.404 69.287 68.868 0.024 0.000 1.036 217 T HN 0.471 nan 8.240 nan 0.000 0.544 218 G N 1.997 110.773 108.800 -0.040 0.000 2.486 218 G HA2 0.304 -5.817 3.960 -16.802 0.000 0.272 218 G HA3 0.304 -5.817 3.960 -16.802 0.000 0.272 218 G C 1.251 176.157 174.900 0.010 0.000 1.426 218 G CA 0.314 45.393 45.100 -0.036 0.000 1.058 218 G HN 0.350 nan 8.290 nan 0.000 0.531 219 T N -1.553 113.016 114.554 0.024 0.000 3.072 219 T HA -0.062 -5.793 4.350 -16.802 0.000 0.266 219 T C 1.946 176.698 174.700 0.087 0.000 1.127 219 T CA 1.236 63.373 62.100 0.062 0.000 1.107 219 T CB -0.294 68.626 68.868 0.086 0.000 0.910 219 T HN 0.581 nan 8.240 nan 0.000 0.513 220 I N -0.864 119.744 120.570 0.064 0.000 3.855 220 I HA 0.322 -5.590 4.170 -16.802 0.000 0.327 220 I C 1.894 178.114 176.117 0.171 0.000 1.359 220 I CA -0.604 60.768 61.300 0.120 0.000 1.142 220 I CB -0.264 37.754 38.000 0.029 0.000 1.041 220 I HN 0.098 nan 8.210 nan 0.000 0.403 221 K N 0.381 120.853 120.400 0.120 0.000 2.211 221 K HA -0.134 -5.896 4.320 -16.802 0.000 0.204 221 K C 0.342 177.028 176.600 0.144 0.000 1.047 221 K CA 1.635 57.991 56.287 0.115 0.000 0.935 221 K CB -0.219 32.328 32.500 0.079 0.000 0.728 221 K HN 0.310 nan 8.250 nan 0.000 0.452 222 D N -0.513 119.987 120.400 0.166 0.000 2.398 222 D HA 0.025 -5.416 4.640 -16.802 0.000 0.210 222 D C -0.393 176.020 176.300 0.189 0.000 1.094 222 D CA -0.201 53.888 54.000 0.147 0.000 0.839 222 D CB -0.121 40.745 40.800 0.111 0.000 0.963 222 D HN 0.226 nan 8.370 nan 0.000 0.506 223 W N 2.529 123.872 121.300 0.072 0.000 2.295 223 W HA 0.189 -5.234 4.660 -16.805 0.000 0.335 223 W C -0.194 176.371 176.519 0.075 0.000 1.351 223 W CA 0.710 58.105 57.345 0.082 0.000 1.273 223 W CB 0.418 29.945 29.460 0.111 0.000 1.214 223 W HN -0.241 nan 8.180 nan 0.000 0.563 224 D N 6.432 126.480 120.400 -0.588 0.000 2.548 224 D HA 0.067 -5.374 4.640 -16.802 0.000 0.214 224 D C -0.431 175.459 176.300 -0.683 0.000 1.345 224 D CA -0.453 53.221 54.000 -0.542 0.000 0.945 224 D CB 0.231 40.915 40.800 -0.193 0.000 1.499 224 D HN 0.496 nan 8.370 nan 0.000 0.579 225 I N 0.861 120.941 120.570 -0.817 0.000 3.654 225 I HA 0.281 -5.631 4.170 -16.802 0.000 0.337 225 I C 0.803 176.762 176.117 -0.263 0.000 1.568 225 I CA -0.492 60.499 61.300 -0.514 0.000 1.115 225 I CB 0.626 38.312 38.000 -0.524 0.000 1.300 225 I HN 0.008 nan 8.210 nan 0.000 0.471 226 T N 1.655 116.086 114.554 -0.205 0.000 2.803 226 T HA -0.174 -5.905 4.350 -16.802 0.000 0.269 226 T C 1.617 176.270 174.700 -0.078 0.000 1.052 226 T CA 2.237 64.276 62.100 -0.101 0.000 1.136 226 T CB -0.324 68.503 68.868 -0.068 0.000 0.864 226 T HN 0.713 nan 8.240 nan 0.000 0.467 227 D N 1.201 121.546 120.400 -0.093 0.000 2.277 227 D HA -0.077 -5.519 4.640 -16.802 0.000 0.208 227 D C 1.679 177.941 176.300 -0.062 0.000 0.962 227 D CA 0.782 54.741 54.000 -0.068 0.000 0.865 227 D CB -0.113 40.646 40.800 -0.068 0.000 0.939 227 D HN 0.331 nan 8.370 nan 0.000 0.510 228 K N 0.513 120.867 120.400 -0.077 0.000 2.242 228 K HA 0.158 -5.603 4.320 -16.802 0.000 0.200 228 K C 2.373 178.950 176.600 -0.037 0.000 1.050 228 K CA 0.378 56.630 56.287 -0.059 0.000 0.981 228 K CB 0.112 32.571 32.500 -0.069 0.000 0.795 228 K HN 0.241 nan 8.250 nan 0.000 0.477 229 I N -1.366 119.185 120.570 -0.031 0.000 3.010 229 I HA -0.093 -6.004 4.170 -16.802 0.000 0.271 229 I C 1.590 177.706 176.117 -0.001 0.000 1.293 229 I CA 0.948 62.247 61.300 -0.000 0.000 1.452 229 I CB -0.140 37.871 38.000 0.018 0.000 1.082 229 I HN -0.140 nan 8.210 nan 0.000 0.484 230 S N 0.948 116.639 115.700 -0.015 0.000 2.561 230 S HA 0.229 -5.382 4.470 -16.802 0.000 0.225 230 S C 2.031 176.622 174.600 -0.015 0.000 0.977 230 S CA 0.804 58.995 58.200 -0.016 0.000 0.926 230 S CB -0.066 63.120 63.200 -0.023 0.000 0.769 230 S HN 0.712 nan 8.310 nan 0.000 0.533 231 A N 0.654 123.464 122.820 -0.017 0.000 2.169 231 A HA 0.307 -5.454 4.320 -16.802 0.000 0.212 231 A C 0.722 178.298 177.584 -0.013 0.000 1.153 231 A CA -0.008 52.017 52.037 -0.020 0.000 0.756 231 A CB -0.271 18.711 19.000 -0.030 0.000 0.813 231 A HN 0.456 nan 8.150 nan 0.000 0.471 232 I N 0.738 121.308 120.570 0.001 0.000 2.578 232 I HA 0.032 -5.880 4.170 -16.802 0.000 0.286 232 I C 0.233 176.358 176.117 0.014 0.000 1.126 232 I CA 0.174 61.483 61.300 0.015 0.000 1.380 232 I CB 0.741 38.764 38.000 0.038 0.000 1.408 232 I HN -0.014 nan 8.210 nan 0.000 0.532 233 K N 7.513 127.917 120.400 0.008 0.000 2.981 233 K HA 0.400 -5.361 4.320 -16.802 0.000 0.213 233 K C -0.455 176.152 176.600 0.012 0.000 1.154 233 K CA -0.095 56.196 56.287 0.007 0.000 1.111 233 K CB -0.014 32.484 32.500 -0.003 0.000 0.975 233 K HN 0.534 nan 8.250 nan 0.000 0.462 234 I N -3.892 116.693 120.570 0.025 0.000 2.846 234 I HA 0.664 -5.247 4.170 -16.802 0.000 0.307 234 I C -2.510 173.633 176.117 0.043 0.000 1.053 234 I CA -3.232 58.081 61.300 0.022 0.000 1.050 234 I CB 1.822 39.836 38.000 0.023 0.000 1.239 234 I HN -0.177 nan 8.210 nan 0.000 0.439 235 P HA 0.095 nan 4.420 nan 0.000 0.262 235 P C -0.963 176.505 177.300 0.280 0.000 1.182 235 P CA 0.460 63.553 63.100 -0.013 0.000 0.761 235 P CB 0.396 31.746 31.700 -0.582 0.000 0.795 236 T N 3.740 118.450 114.554 0.261 0.000 2.921 236 T HA 0.491 -5.240 4.350 -16.802 0.000 0.297 236 T C -0.971 173.608 174.700 -0.202 0.000 1.013 236 T CA -0.441 61.727 62.100 0.114 0.000 0.990 236 T CB 0.948 69.867 68.868 0.084 0.000 1.023 236 T HN 0.115 nan 8.240 nan 0.000 0.447 237 L N 4.723 125.596 121.223 -0.583 0.000 2.305 237 L HA 0.674 -5.067 4.340 -16.802 0.000 0.284 237 L C -1.425 175.294 176.870 -0.252 0.000 1.013 237 L CA -0.670 53.769 54.840 -0.668 0.000 0.819 237 L CB 0.708 41.973 42.059 -1.323 0.000 1.227 237 L HN 0.506 nan 8.230 nan 0.000 0.417 238 I N 4.377 124.891 120.570 -0.093 0.000 2.389 238 I HA 0.479 -5.432 4.170 -16.802 0.000 0.288 238 I C 0.086 176.235 176.117 0.053 0.000 0.999 238 I CA -0.288 61.007 61.300 -0.009 0.000 1.129 238 I CB 1.526 39.537 38.000 0.018 0.000 1.288 238 I HN 0.718 nan 8.210 nan 0.000 0.444 239 T N 3.141 117.754 114.554 0.099 0.000 2.887 239 T HA 0.839 -4.892 4.350 -16.802 0.000 0.288 239 T C -0.737 174.064 174.700 0.168 0.000 1.021 239 T CA -0.913 61.318 62.100 0.218 0.000 1.000 239 T CB 2.417 71.461 68.868 0.293 0.000 1.034 239 T HN 0.415 nan 8.240 nan 0.000 0.467 240 V N 1.173 121.218 119.914 0.219 0.000 3.000 240 V HA 0.763 -5.198 4.120 -16.802 0.000 0.300 240 V C 0.232 176.443 176.094 0.194 0.000 1.251 240 V CA -0.135 62.258 62.300 0.156 0.000 0.972 240 V CB 1.852 33.747 31.823 0.121 0.000 1.065 240 V HN 1.445 nan 8.190 nan 0.000 0.431 241 G N 2.602 111.491 108.800 0.148 0.000 2.569 241 G HA2 0.314 -5.808 3.960 -16.802 0.000 0.249 241 G HA3 0.314 -5.808 3.960 -16.802 0.000 0.249 241 G C 0.449 175.420 174.900 0.118 0.000 1.216 241 G CA 0.549 45.749 45.100 0.167 0.000 0.845 241 G HN 1.068 nan 8.290 nan 0.000 0.568 242 E N 0.223 120.463 120.200 0.066 0.000 2.077 242 E HA -0.167 -5.899 4.350 -16.802 0.000 0.193 242 E C 0.709 177.149 176.600 -0.267 0.000 0.989 242 E CA 1.219 57.520 56.400 -0.165 0.000 0.800 242 E CB -0.096 29.395 29.700 -0.349 0.000 0.746 242 E HN 0.659 nan 8.360 nan 0.000 0.452 243 Y N 0.668 121.030 120.300 0.103 0.000 2.571 243 Y HA 0.190 -5.347 4.550 -16.811 0.000 0.275 243 Y C 0.144 176.163 175.900 0.198 0.000 1.179 243 Y CA -0.620 57.563 58.100 0.137 0.000 1.242 243 Y CB 0.269 38.760 38.460 0.051 0.000 1.126 243 Y HN -0.090 nan 8.280 nan 0.000 0.524 244 D N 2.308 122.850 120.400 0.236 0.000 2.533 244 D HA -0.122 -5.563 4.640 -16.802 0.000 0.236 244 D C 1.318 177.704 176.300 0.144 0.000 1.137 244 D CA 0.446 54.570 54.000 0.206 0.000 0.867 244 D CB 0.887 41.802 40.800 0.192 0.000 1.170 244 D HN 0.651 nan 8.370 nan 0.000 0.474 245 E N 1.724 121.975 120.200 0.085 0.000 2.209 245 E HA -0.141 -5.872 4.350 -16.802 0.000 0.196 245 E C 0.386 177.012 176.600 0.044 0.000 0.993 245 E CA 0.674 57.078 56.400 0.007 0.000 0.819 245 E CB 0.098 29.815 29.700 0.029 0.000 0.745 245 E HN 0.141 nan 8.360 nan 0.000 0.477 246 V N 3.683 123.641 119.914 0.073 0.000 2.180 246 V HA 0.068 -5.893 4.120 -16.802 0.000 0.265 246 V C 0.372 176.540 176.094 0.123 0.000 1.214 246 V CA -0.136 62.236 62.300 0.120 0.000 1.130 246 V CB -0.335 31.600 31.823 0.187 0.000 1.266 246 V HN 0.348 nan 8.190 nan 0.000 0.473 247 T N 2.037 116.643 114.554 0.088 0.000 2.882 247 T HA -0.030 -5.761 4.350 -16.802 0.000 0.330 247 T C -0.677 174.069 174.700 0.075 0.000 1.075 247 T CA -0.073 62.070 62.100 0.072 0.000 1.129 247 T CB 0.286 69.185 68.868 0.052 0.000 1.071 247 T HN 0.461 nan 8.240 nan 0.000 0.531 248 P HA -0.111 nan 4.420 nan 0.000 0.223 248 P C 1.207 178.537 177.300 0.049 0.000 1.144 248 P CA 1.110 64.240 63.100 0.050 0.000 0.783 248 P CB -0.120 31.595 31.700 0.024 0.000 0.771 249 N N -0.176 118.554 118.700 0.050 0.000 2.188 249 N HA -0.085 -5.426 4.740 -16.802 0.000 0.184 249 N C 1.597 177.146 175.510 0.064 0.000 1.018 249 N CA 0.643 53.724 53.050 0.052 0.000 0.858 249 N CB 0.000 38.516 38.487 0.048 0.000 0.989 249 N HN -0.080 nan 8.380 nan 0.000 0.426 250 V N 1.060 121.019 119.914 0.076 0.000 2.453 250 V HA -0.115 -6.076 4.120 -16.802 0.000 0.247 250 V C 2.369 178.519 176.094 0.094 0.000 1.048 250 V CA 1.691 64.044 62.300 0.089 0.000 1.049 250 V CB -0.742 31.146 31.823 0.107 0.000 0.672 250 V HN 0.339 nan 8.190 nan 0.000 0.457 251 A N 0.424 123.299 122.820 0.091 0.000 1.902 251 A HA -0.244 -6.005 4.320 -16.802 0.000 0.217 251 A C 2.408 180.051 177.584 0.099 0.000 1.181 251 A CA 1.981 54.072 52.037 0.090 0.000 0.623 251 A CB -0.584 18.459 19.000 0.072 0.000 0.818 251 A HN 0.493 nan 8.150 nan 0.000 0.443 252 R N -0.143 120.410 120.500 0.088 0.000 2.094 252 R HA -0.157 -5.898 4.340 -16.802 0.000 0.239 252 R C 1.928 178.302 176.300 0.122 0.000 1.137 252 R CA 2.216 58.385 56.100 0.115 0.000 0.943 252 R CB -0.671 29.677 30.300 0.081 0.000 0.850 252 R HN 0.272 nan 8.270 nan 0.000 0.433 253 V N 1.556 121.521 119.914 0.085 0.000 2.282 253 V HA -0.311 -6.272 4.120 -16.802 0.000 0.249 253 V C 2.434 178.569 176.094 0.067 0.000 1.057 253 V CA 2.275 64.613 62.300 0.063 0.000 1.032 253 V CB -0.443 31.411 31.823 0.053 0.000 0.645 253 V HN 0.372 nan 8.190 nan 0.000 0.447 254 I N -0.768 119.856 120.570 0.090 0.000 2.226 254 I HA -0.306 -6.217 4.170 -16.802 0.000 0.245 254 I C 2.538 178.722 176.117 0.112 0.000 1.100 254 I CA 2.137 63.493 61.300 0.093 0.000 1.374 254 I CB -0.725 37.340 38.000 0.109 0.000 1.057 254 I HN 0.445 nan 8.210 nan 0.000 0.413 255 H N 1.354 120.439 119.070 0.025 0.000 2.387 255 H HA -0.166 -5.683 4.556 -16.789 0.000 0.299 255 H C 1.966 177.301 175.328 0.012 0.000 1.090 255 H CA 1.650 57.708 56.048 0.016 0.000 1.332 255 H CB 0.247 30.015 29.762 0.011 0.000 1.386 255 H HN 0.434 nan 8.280 nan 0.000 0.516 256 E N 0.093 120.265 120.200 -0.046 0.000 2.204 256 E HA -0.135 -5.866 4.350 -16.802 0.000 0.194 256 E C 2.051 178.599 176.600 -0.087 0.000 0.989 256 E CA 0.797 57.133 56.400 -0.106 0.000 0.824 256 E CB 0.235 29.918 29.700 -0.028 0.000 0.756 256 E HN 0.272 nan 8.360 nan 0.000 0.477 257 K N 0.152 120.526 120.400 -0.043 0.000 2.137 257 K HA 0.051 -5.710 4.320 -16.802 0.000 0.202 257 K C 0.248 176.829 176.600 -0.032 0.000 1.052 257 K CA 0.388 56.656 56.287 -0.031 0.000 0.961 257 K CB 0.262 32.755 32.500 -0.012 0.000 0.741 257 K HN -0.040 nan 8.250 nan 0.000 0.452 258 I N 1.706 122.260 120.570 -0.027 0.000 2.308 258 I HA 0.139 -5.772 4.170 -16.802 0.000 0.293 258 I C -0.228 175.865 176.117 -0.041 0.000 1.078 258 I CA -0.722 60.571 61.300 -0.011 0.000 1.292 258 I CB 0.441 38.461 38.000 0.032 0.000 1.423 258 I HN 0.005 nan 8.210 nan 0.000 0.493 259 A N 5.167 127.968 122.820 -0.032 0.000 2.524 259 A HA 0.457 -5.304 4.320 -16.802 0.000 0.250 259 A C 1.432 179.013 177.584 -0.005 0.000 1.078 259 A CA 0.461 52.478 52.037 -0.034 0.000 0.761 259 A CB -0.573 18.416 19.000 -0.019 0.000 1.012 259 A HN 1.353 nan 8.150 nan 0.000 0.500 260 G N 1.946 110.741 108.800 -0.007 0.000 2.148 260 G HA2 -0.190 -6.311 3.960 -16.802 0.000 0.254 260 G HA3 -0.190 -6.311 3.960 -16.802 0.000 0.254 260 G C 0.502 175.457 174.900 0.091 0.000 0.981 260 G CA 0.790 45.918 45.100 0.046 0.000 0.670 260 G HN 2.115 nan 8.290 nan 0.000 0.528 261 S N -0.538 115.210 115.700 0.078 0.000 2.592 261 S HA 0.617 -4.994 4.470 -16.802 0.000 0.271 261 S C -0.055 174.711 174.600 0.276 0.000 1.326 261 S CA -0.397 57.898 58.200 0.159 0.000 1.024 261 S CB 1.986 65.289 63.200 0.172 0.000 0.921 261 S HN 0.422 nan 8.310 nan 0.000 0.527 262 E N 0.602 120.904 120.200 0.170 0.000 2.175 262 E HA 0.466 -5.266 4.350 -16.802 0.000 0.278 262 E C -1.217 175.335 176.600 -0.079 0.000 0.969 262 E CA -0.787 55.667 56.400 0.090 0.000 0.796 262 E CB 1.602 31.383 29.700 0.135 0.000 1.104 262 E HN 0.506 nan 8.360 nan 0.000 0.395 263 L N 3.927 124.909 121.223 -0.403 0.000 2.319 263 L HA 0.289 -5.452 4.340 -16.802 0.000 0.281 263 L C -1.325 175.303 176.870 -0.404 0.000 1.005 263 L CA -0.372 54.182 54.840 -0.477 0.000 0.828 263 L CB 0.768 42.242 42.059 -0.974 0.000 1.227 263 L HN 0.539 nan 8.230 nan 0.000 0.415 264 H N 4.819 123.823 119.070 -0.110 0.000 2.539 264 H HA 0.446 -5.081 4.556 -16.806 0.000 0.332 264 H C -1.055 174.289 175.328 0.026 0.000 1.031 264 H CA -0.615 55.387 56.048 -0.077 0.000 1.206 264 H CB 2.170 31.887 29.762 -0.075 0.000 1.446 264 H HN 0.355 nan 8.280 nan 0.000 0.496 265 V N 5.821 125.760 119.914 0.042 0.000 2.304 265 V HA 0.090 -5.871 4.120 -16.802 0.000 0.269 265 V C -0.105 176.042 176.094 0.089 0.000 1.036 265 V CA -0.557 61.801 62.300 0.097 0.000 0.840 265 V CB -0.203 31.626 31.823 0.009 0.000 1.036 265 V HN 0.483 nan 8.190 nan 0.000 0.466 266 F N 5.294 125.279 119.950 0.058 0.000 2.502 266 F HA 0.338 4.919 4.527 0.091 0.000 0.371 266 F C 1.235 177.065 175.800 0.050 0.000 1.083 266 F CA -0.205 57.834 58.000 0.065 0.000 1.174 266 F CB 0.272 39.321 39.000 0.082 0.000 1.096 266 F HN 0.349 nan 8.300 nan 0.000 0.545 267 R N 3.038 123.619 120.500 0.135 0.000 2.594 267 R HA 0.049 -5.692 4.340 -16.802 0.000 0.272 267 R C 0.690 177.110 176.300 0.199 0.000 1.074 267 R CA -0.017 56.150 56.100 0.112 0.000 1.105 267 R CB 0.147 30.482 30.300 0.059 0.000 1.008 267 R HN 0.772 nan 8.270 nan 0.000 0.472 268 D N -1.225 119.344 120.400 0.282 0.000 2.978 268 D HA -0.199 -5.640 4.640 -16.802 0.000 0.205 268 D C -0.106 176.374 176.300 0.301 0.000 1.093 268 D CA 1.253 55.466 54.000 0.355 0.000 1.006 268 D CB -1.204 39.715 40.800 0.199 0.000 1.116 268 D HN 0.466 nan 8.370 nan 0.000 0.419 269 C N 0.083 119.560 119.300 0.295 0.000 2.354 269 C HA 0.719 -4.902 4.460 -16.802 0.000 0.381 269 C C 1.538 176.670 174.990 0.236 0.000 1.240 269 C CA 0.208 59.350 59.018 0.207 0.000 2.089 269 C CB 1.798 29.640 27.740 0.169 0.000 2.234 269 C HN 0.536 nan 8.230 nan 0.000 0.544 270 S N -0.459 115.321 115.700 0.133 0.000 4.286 270 S HA 0.243 -5.369 4.470 -16.802 0.000 0.205 270 S C 0.998 175.672 174.600 0.123 0.000 1.133 270 S CA 0.116 58.409 58.200 0.154 0.000 1.710 270 S CB -0.242 63.022 63.200 0.108 0.000 1.150 270 S HN 0.793 nan 8.310 nan 0.000 0.773 271 H N 1.144 120.200 119.070 -0.023 0.000 2.260 271 H HA 0.354 -5.169 4.556 -16.798 0.000 0.304 271 H C 0.630 175.903 175.328 -0.091 0.000 1.059 271 H CA 1.678 57.700 56.048 -0.044 0.000 1.305 271 H CB -0.615 29.109 29.762 -0.063 0.000 1.388 271 H HN 0.355 nan 8.280 nan 0.000 0.496 272 L N 2.390 123.553 121.223 -0.101 0.000 2.416 272 L HA 0.062 -5.680 4.340 -16.802 0.000 0.243 272 L C 1.513 178.270 176.870 -0.188 0.000 1.373 272 L CA 0.423 55.184 54.840 -0.132 0.000 1.227 272 L CB -0.239 41.799 42.059 -0.035 0.000 1.428 272 L HN 0.457 nan 8.230 nan 0.000 0.425 273 T N -1.736 112.602 114.554 -0.359 0.000 2.962 273 T HA -0.180 -5.911 4.350 -16.802 0.000 0.270 273 T C 1.794 176.101 174.700 -0.654 0.000 1.088 273 T CA 0.624 62.446 62.100 -0.463 0.000 1.127 273 T CB -0.022 68.456 68.868 -0.650 0.000 0.883 273 T HN 0.545 nan 8.240 nan 0.000 0.493 274 M N -1.913 117.123 119.600 -0.939 0.000 2.630 274 M HA 0.198 -5.403 4.480 -16.802 0.000 0.254 274 M C 0.968 176.817 176.300 -0.752 0.000 1.092 274 M CA 0.655 55.326 55.300 -1.050 0.000 1.087 274 M CB -1.461 30.439 32.600 -1.167 0.000 1.453 274 M HN 0.490 nan 8.290 nan 0.000 0.509 275 W N 1.204 122.339 121.300 -0.276 0.000 2.866 275 W HA 0.198 -5.217 4.660 -16.792 0.000 0.258 275 W C 2.042 178.485 176.519 -0.126 0.000 1.183 275 W CA -0.113 57.129 57.345 -0.172 0.000 1.451 275 W CB 0.283 29.628 29.460 -0.192 0.000 0.959 275 W HN 0.232 nan 8.180 nan 0.000 0.622 276 E N -0.004 120.232 120.200 0.060 0.000 2.107 276 E HA -0.150 -5.881 4.350 -16.802 0.000 0.191 276 E C 0.206 176.840 176.600 0.056 0.000 0.982 276 E CA 1.110 57.538 56.400 0.047 0.000 0.809 276 E CB 0.030 29.741 29.700 0.019 0.000 0.756 276 E HN -0.068 nan 8.360 nan 0.000 0.459 277 D N -0.461 119.953 120.400 0.024 0.000 2.739 277 D HA 0.110 -5.332 4.640 -16.802 0.000 0.335 277 D C 0.608 176.945 176.300 0.062 0.000 1.216 277 D CA -0.226 53.830 54.000 0.094 0.000 0.808 277 D CB 0.139 41.081 40.800 0.236 0.000 1.121 277 D HN -0.116 nan 8.370 nan 0.000 0.499 278 R N 0.484 120.986 120.500 0.003 0.000 2.094 278 R HA -0.213 -5.954 4.340 -16.802 0.000 0.239 278 R C 1.094 177.414 176.300 0.034 0.000 1.137 278 R CA 1.943 58.015 56.100 -0.047 0.000 0.943 278 R CB 0.289 30.543 30.300 -0.077 0.000 0.850 278 R HN 0.166 nan 8.270 nan 0.000 0.433 279 E N -0.815 119.414 120.200 0.049 0.000 2.031 279 E HA -0.111 -5.842 4.350 -16.802 0.000 0.193 279 E C 1.900 178.548 176.600 0.081 0.000 0.994 279 E CA 1.568 57.998 56.400 0.050 0.000 0.800 279 E CB -0.541 29.185 29.700 0.045 0.000 0.752 279 E HN 0.590 nan 8.360 nan 0.000 0.447 280 G N -0.482 108.398 108.800 0.135 0.000 2.432 280 G HA2 -0.306 -6.427 3.960 -16.802 0.000 0.219 280 G HA3 -0.306 -6.427 3.960 -16.802 0.000 0.219 280 G C 1.481 176.559 174.900 0.296 0.000 1.135 280 G CA 0.943 46.156 45.100 0.188 0.000 0.767 280 G HN 0.266 nan 8.290 nan 0.000 0.550 281 Y N 1.574 121.969 120.300 0.159 0.000 2.109 281 Y HA -0.074 -5.675 4.550 -16.919 0.000 0.285 281 Y C 2.640 178.531 175.900 -0.014 0.000 1.131 281 Y CA 2.108 60.226 58.100 0.031 0.000 1.121 281 Y CB -0.539 37.768 38.460 -0.256 0.000 0.987 281 Y HN 0.271 nan 8.280 nan 0.000 0.495 282 N N -0.000 118.706 118.700 0.010 0.000 2.149 282 N HA -0.218 -5.560 4.740 -16.802 0.000 0.188 282 N C 1.882 177.326 175.510 -0.111 0.000 1.019 282 N CA 1.278 54.276 53.050 -0.088 0.000 0.857 282 N CB -0.205 38.273 38.487 -0.015 0.000 0.997 282 N HN 0.325 nan 8.380 nan 0.000 0.426 283 K N 1.019 121.386 120.400 -0.056 0.000 2.025 283 K HA -0.128 -5.890 4.320 -16.802 0.000 0.207 283 K C 2.053 178.598 176.600 -0.091 0.000 1.049 283 K CA 0.853 57.106 56.287 -0.057 0.000 0.933 283 K CB -0.120 32.366 32.500 -0.023 0.000 0.714 283 K HN 0.070 nan 8.250 nan 0.000 0.438 284 L N 1.207 122.364 121.223 -0.110 0.000 2.046 284 L HA -0.129 -5.870 4.340 -16.802 0.000 0.208 284 L C 1.931 178.692 176.870 -0.181 0.000 1.077 284 L CA 1.400 56.142 54.840 -0.165 0.000 0.747 284 L CB -0.371 41.585 42.059 -0.172 0.000 0.896 284 L HN 0.161 nan 8.230 nan 0.000 0.432 285 L N -0.529 120.531 121.223 -0.271 0.000 2.056 285 L HA -0.128 -5.869 4.340 -16.802 0.000 0.207 285 L C 2.828 179.617 176.870 -0.134 0.000 1.078 285 L CA 1.851 56.546 54.840 -0.242 0.000 0.749 285 L CB -0.972 40.847 42.059 -0.401 0.000 0.901 285 L HN 0.570 nan 8.230 nan 0.000 0.433 286 S N -1.605 114.007 115.700 -0.146 0.000 2.406 286 S HA -0.192 -5.803 4.470 -16.802 0.000 0.228 286 S C 1.858 176.388 174.600 -0.117 0.000 1.020 286 S CA 1.076 59.193 58.200 -0.138 0.000 0.965 286 S CB -0.475 62.658 63.200 -0.111 0.000 0.798 286 S HN 0.462 nan 8.310 nan 0.000 0.488 287 D N 0.898 121.252 120.400 -0.077 0.000 2.097 287 D HA -0.114 -5.556 4.640 -16.802 0.000 0.197 287 D C 1.633 177.922 176.300 -0.018 0.000 0.984 287 D CA 1.108 55.077 54.000 -0.052 0.000 0.826 287 D CB -0.534 40.244 40.800 -0.037 0.000 0.973 287 D HN 0.406 nan 8.370 nan 0.000 0.460 288 F N 0.914 120.792 119.950 -0.119 0.000 2.102 288 F HA -0.134 -5.682 4.527 -16.791 0.000 0.298 288 F C 2.037 177.807 175.800 -0.050 0.000 1.105 288 F CA 1.104 59.084 58.000 -0.033 0.000 1.239 288 F CB -0.264 38.700 39.000 -0.061 0.000 0.991 288 F HN -0.069 nan 8.300 nan 0.000 0.474 289 I N 0.870 121.222 120.570 -0.364 0.000 2.099 289 I HA -0.298 -6.209 4.170 -16.802 0.000 0.239 289 I C 2.498 178.312 176.117 -0.505 0.000 1.066 289 I CA 1.515 62.314 61.300 -0.835 0.000 1.324 289 I CB -1.684 35.837 38.000 -0.798 0.000 1.037 289 I HN 0.235 nan 8.210 nan 0.000 0.401 290 L N 0.032 121.078 121.223 -0.296 0.000 2.353 290 L HA -0.173 -5.914 4.340 -16.802 0.000 0.220 290 L C 2.317 179.079 176.870 -0.180 0.000 1.133 290 L CA 0.981 55.712 54.840 -0.181 0.000 0.798 290 L CB -0.544 41.434 42.059 -0.135 0.000 0.922 290 L HN 0.244 nan 8.230 nan 0.000 0.445 291 K N -1.048 119.198 120.400 -0.256 0.000 2.296 291 K HA -0.001 -5.762 4.320 -16.802 0.000 0.200 291 K C 0.615 176.869 176.600 -0.576 0.000 1.048 291 K CA 0.606 56.664 56.287 -0.383 0.000 0.966 291 K CB 0.220 32.457 32.500 -0.437 0.000 0.754 291 K HN 0.385 nan 8.250 nan 0.000 0.466 292 H N 0.154 119.122 119.070 -0.171 0.000 2.528 292 H HA 0.112 -5.416 4.556 -16.806 0.000 0.256 292 H C -0.291 175.100 175.328 0.105 0.000 1.204 292 H CA -0.532 55.482 56.048 -0.057 0.000 0.955 292 H CB 0.219 29.907 29.762 -0.123 0.000 1.817 292 H HN -0.021 nan 8.280 nan 0.000 0.579 293 L N 0.000 121.281 121.223 0.097 0.000 2.949 293 L HA 0.000 -5.741 4.340 -16.802 0.000 0.249 293 L CA 0.000 54.904 54.840 0.108 0.000 0.813 293 L CB 0.000 42.076 42.059 0.029 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502