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 1t44_1_A DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPXXXXXXX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKCF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.892 174.700 0.321 0.000 1.109 6 T CA 0.000 62.218 62.100 0.197 0.000 1.349 6 T CB 0.000 68.991 68.868 0.205 0.000 0.612 7 A N 3.372 126.336 122.820 0.240 0.000 2.386 7 A HA 0.750 5.051 4.320 -0.032 0.000 0.248 7 A C 0.164 177.878 177.584 0.216 0.000 1.082 7 A CA -0.599 51.560 52.037 0.202 0.000 0.789 7 A CB 0.051 19.240 19.000 0.315 0.000 1.025 7 A HN 0.912 nan 8.150 nan 0.000 0.490 8 L N 1.281 122.567 121.223 0.105 0.000 2.344 8 L HA 0.619 4.940 4.340 -0.032 0.000 0.272 8 L C -0.757 176.131 176.870 0.031 0.000 1.035 8 L CA -0.907 53.918 54.840 -0.026 0.000 0.807 8 L CB 1.632 43.627 42.059 -0.106 0.000 1.237 8 L HN 0.374 nan 8.230 nan 0.000 0.442 9 V N 1.199 121.109 119.914 -0.007 0.000 2.483 9 V HA 0.282 4.383 4.120 -0.032 0.000 0.297 9 V C -0.781 175.379 176.094 0.110 0.000 1.027 9 V CA -0.520 61.742 62.300 -0.063 0.000 0.855 9 V CB 1.853 33.381 31.823 -0.491 0.000 0.995 9 V HN 0.888 nan 8.190 nan 0.000 0.424 10 C N 4.359 123.700 119.300 0.068 0.000 2.344 10 C HA 0.618 5.059 4.460 -0.032 0.000 0.326 10 C C -0.549 174.521 174.990 0.133 0.000 1.201 10 C CA -0.489 58.599 59.018 0.117 0.000 1.410 10 C CB 0.342 28.101 27.740 0.032 0.000 2.070 10 C HN 0.962 nan 8.230 nan 0.000 0.445 11 D N 4.331 124.844 120.400 0.189 0.000 2.443 11 D HA 0.293 4.913 4.640 -0.032 0.000 0.221 11 D C -0.252 176.098 176.300 0.084 0.000 1.097 11 D CA 0.115 54.204 54.000 0.148 0.000 0.865 11 D CB 0.334 41.262 40.800 0.213 0.000 1.034 11 D HN 0.665 nan 8.370 nan 0.000 0.511 12 N N 2.182 120.932 118.700 0.084 0.000 2.419 12 N HA 0.579 5.300 4.740 -0.032 0.000 0.264 12 N C 0.089 175.597 175.510 -0.004 0.000 1.031 12 N CA -0.463 52.599 53.050 0.019 0.000 0.951 12 N CB 1.762 40.287 38.487 0.063 0.000 1.101 12 N HN 0.410 nan 8.380 nan 0.000 0.488 13 G N -0.228 108.545 108.800 -0.045 0.000 2.735 13 G HA2 0.221 4.162 3.960 -0.032 0.000 0.301 13 G HA3 0.221 4.162 3.960 -0.032 0.000 0.301 13 G C 0.458 175.329 174.900 -0.049 0.000 1.279 13 G CA -0.565 44.517 45.100 -0.029 0.000 1.019 13 G HN 0.458 nan 8.290 nan 0.000 0.497 14 S N -0.614 115.065 115.700 -0.035 0.000 2.382 14 S HA -0.082 4.369 4.470 -0.032 0.000 0.228 14 S C 2.185 176.789 174.600 0.005 0.000 1.027 14 S CA 1.720 59.894 58.200 -0.044 0.000 0.991 14 S CB -0.153 62.994 63.200 -0.088 0.000 0.823 14 S HN 0.819 nan 8.310 nan 0.000 0.469 15 G N -0.214 108.584 108.800 -0.003 0.000 2.727 15 G HA2 0.447 4.388 3.960 -0.032 0.000 0.203 15 G HA3 0.447 4.388 3.960 -0.032 0.000 0.203 15 G C 0.184 175.083 174.900 -0.002 0.000 1.117 15 G CA -0.146 44.976 45.100 0.036 0.000 0.817 15 G HN 0.332 nan 8.290 nan 0.000 0.553 16 L N 1.039 122.225 121.223 -0.063 0.000 2.431 16 L HA 0.509 4.830 4.340 -0.032 0.000 0.266 16 L C -0.994 175.738 176.870 -0.229 0.000 0.978 16 L CA -1.024 53.731 54.840 -0.141 0.000 0.822 16 L CB 3.004 45.016 42.059 -0.077 0.000 1.310 16 L HN -0.213 nan 8.230 nan 0.000 0.409 17 V N 2.288 121.913 119.914 -0.481 0.000 2.465 17 V HA 0.334 4.435 4.120 -0.032 0.000 0.279 17 V C -0.239 175.578 176.094 -0.461 0.000 1.045 17 V CA -0.592 61.374 62.300 -0.556 0.000 0.938 17 V CB 1.382 32.556 31.823 -1.081 0.000 0.986 17 V HN 0.562 nan 8.190 nan 0.000 0.467 18 K N 3.882 124.152 120.400 -0.217 0.000 2.339 18 K HA 0.798 5.099 4.320 -0.032 0.000 0.264 18 K C -0.424 176.122 176.600 -0.090 0.000 0.986 18 K CA 0.049 56.209 56.287 -0.211 0.000 0.866 18 K CB 1.854 34.273 32.500 -0.135 0.000 1.103 18 K HN 0.868 nan 8.250 nan 0.000 0.441 19 A N 1.645 124.369 122.820 -0.160 0.000 2.435 19 A HA 0.951 5.252 4.320 -0.032 0.000 0.304 19 A C -0.338 177.202 177.584 -0.074 0.000 1.064 19 A CA -0.227 51.821 52.037 0.018 0.000 0.727 19 A CB 1.713 20.736 19.000 0.039 0.000 1.284 19 A HN 0.695 nan 8.150 nan 0.000 0.415 20 G N -0.530 108.344 108.800 0.122 0.000 2.427 20 G HA2 0.543 4.484 3.960 -0.032 0.000 0.306 20 G HA3 0.543 4.484 3.960 -0.032 0.000 0.306 20 G C -1.794 173.104 174.900 -0.003 0.000 1.280 20 G CA -0.602 44.556 45.100 0.096 0.000 0.837 20 G HN 0.574 nan 8.290 nan 0.000 0.482 21 F N 1.325 121.498 119.950 0.372 0.000 2.469 21 F HA 0.688 5.196 4.527 -0.031 0.000 0.332 21 F C 0.960 176.900 175.800 0.232 0.000 1.103 21 F CA -0.267 57.874 58.000 0.235 0.000 0.979 21 F CB 2.120 41.207 39.000 0.146 0.000 1.137 21 F HN 0.662 nan 8.300 nan 0.000 0.463 22 A N 1.910 124.885 122.820 0.258 0.000 2.540 22 A HA 0.422 4.723 4.320 -0.032 0.000 0.239 22 A C 1.244 178.920 177.584 0.154 0.000 1.061 22 A CA 0.855 52.950 52.037 0.096 0.000 0.758 22 A CB -0.697 18.360 19.000 0.095 0.000 0.991 22 A HN 1.604 nan 8.150 nan 0.000 0.502 23 G N 1.928 110.783 108.800 0.092 0.000 2.234 23 G HA2 -0.180 3.761 3.960 -0.032 0.000 0.235 23 G HA3 -0.180 3.761 3.960 -0.032 0.000 0.235 23 G C -0.040 174.952 174.900 0.154 0.000 0.997 23 G CA 0.316 45.479 45.100 0.105 0.000 0.623 23 G HN 0.811 nan 8.290 nan 0.000 0.514 24 D N 0.982 121.541 120.400 0.263 0.000 2.313 24 D HA 0.444 5.065 4.640 -0.032 0.000 0.247 24 D C 1.246 177.745 176.300 0.332 0.000 1.094 24 D CA 0.190 54.359 54.000 0.283 0.000 0.925 24 D CB 0.971 41.979 40.800 0.346 0.000 1.188 24 D HN 0.300 nan 8.370 nan 0.000 0.430 25 D N -0.474 120.057 120.400 0.219 0.000 2.355 25 D HA 0.167 4.788 4.640 -0.032 0.000 0.218 25 D C -0.045 176.392 176.300 0.228 0.000 1.004 25 D CA -0.129 53.998 54.000 0.212 0.000 0.880 25 D CB 0.196 41.072 40.800 0.127 0.000 0.911 25 D HN 0.290 nan 8.370 nan 0.000 0.528 26 A N -0.037 122.842 122.820 0.097 0.000 2.610 26 A HA 0.590 4.891 4.320 -0.032 0.000 0.291 26 A C -2.939 174.032 177.584 -1.021 0.000 1.086 26 A CA -1.426 50.432 52.037 -0.298 0.000 0.677 26 A CB 1.024 19.930 19.000 -0.158 0.000 1.278 26 A HN -0.079 nan 8.150 nan 0.000 0.414 27 P HA 0.152 nan 4.420 nan 0.000 0.269 27 P C 0.202 177.096 177.300 -0.676 0.000 1.209 27 P CA -0.115 62.041 63.100 -1.574 0.000 0.776 27 P CB 0.600 31.338 31.700 -1.605 0.000 0.876 28 R N 1.391 121.672 120.500 -0.365 0.000 2.115 28 R HA 0.140 4.461 4.340 -0.032 0.000 0.226 28 R C 0.785 177.005 176.300 -0.133 0.000 1.100 28 R CA 0.886 56.903 56.100 -0.140 0.000 0.980 28 R CB -0.661 29.659 30.300 0.033 0.000 0.875 28 R HN 0.611 nan 8.270 nan 0.000 0.445 29 A N 0.250 122.976 122.820 -0.157 0.000 2.488 29 A HA 0.590 4.891 4.320 -0.032 0.000 0.298 29 A C -1.179 176.386 177.584 -0.032 0.000 1.044 29 A CA -0.557 51.468 52.037 -0.021 0.000 0.693 29 A CB 2.139 21.199 19.000 0.099 0.000 1.272 29 A HN -0.077 nan 8.150 nan 0.000 0.402 30 V N 2.795 122.725 119.914 0.027 0.000 2.531 30 V HA 0.785 4.885 4.120 -0.032 0.000 0.301 30 V C -0.937 175.234 176.094 0.129 0.000 1.034 30 V CA -0.357 61.922 62.300 -0.035 0.000 0.865 30 V CB 0.852 32.642 31.823 -0.054 0.000 0.995 30 V HN 1.063 nan 8.190 nan 0.000 0.424 31 F N 4.163 124.103 119.950 -0.017 0.000 2.668 31 F HA 0.882 5.391 4.527 -0.031 0.000 0.309 31 F C -3.095 172.693 175.800 -0.020 0.000 1.117 31 F CA -2.786 55.211 58.000 -0.006 0.000 0.951 31 F CB 1.648 40.659 39.000 0.019 0.000 1.323 31 F HN 0.278 nan 8.300 nan 0.000 0.451 32 P HA 0.050 nan 4.420 nan 0.000 0.271 32 P C -0.303 176.971 177.300 -0.044 0.000 1.216 32 P CA -0.054 63.044 63.100 -0.002 0.000 0.771 32 P CB 1.621 33.333 31.700 0.020 0.000 0.864 33 S N 3.454 119.080 115.700 -0.122 0.000 4.139 33 S HA 0.326 4.777 4.470 -0.032 0.000 0.215 33 S C 0.337 174.798 174.600 -0.231 0.000 1.390 33 S CA -0.617 57.492 58.200 -0.151 0.000 0.885 33 S CB -2.008 61.106 63.200 -0.144 0.000 1.560 33 S HN 0.340 nan 8.310 nan 0.000 0.449 34 I N -0.114 120.302 120.570 -0.257 0.000 2.769 34 I HA 0.774 4.925 4.170 -0.032 0.000 0.298 34 I C -1.140 174.828 176.117 -0.248 0.000 1.128 34 I CA -1.257 59.792 61.300 -0.418 0.000 1.031 34 I CB 2.329 40.004 38.000 -0.542 0.000 1.235 34 I HN -0.067 nan 8.210 nan 0.000 0.423 35 V N 3.161 122.938 119.914 -0.230 0.000 2.540 35 V HA 0.842 4.943 4.120 -0.032 0.000 0.302 35 V C 0.368 176.401 176.094 -0.103 0.000 1.035 35 V CA -0.290 61.930 62.300 -0.133 0.000 0.873 35 V CB 1.625 33.388 31.823 -0.100 0.000 0.992 35 V HN 1.026 nan 8.190 nan 0.000 0.428 36 G N 3.995 112.774 108.800 -0.036 0.000 2.495 36 G HA2 0.788 4.729 3.960 -0.032 0.000 0.318 36 G HA3 0.788 4.729 3.960 -0.032 0.000 0.318 36 G C -0.967 173.979 174.900 0.077 0.000 1.257 36 G CA -0.757 44.344 45.100 0.002 0.000 0.962 36 G HN 0.610 nan 8.290 nan 0.000 0.483 37 R N 1.910 122.444 120.500 0.057 0.000 2.795 37 R HA 0.474 4.795 4.340 -0.032 0.000 0.275 37 R C -2.467 173.873 176.300 0.068 0.000 0.981 37 R CA -1.640 54.505 56.100 0.075 0.000 0.917 37 R CB 2.276 32.596 30.300 0.033 0.000 1.202 37 R HN 0.317 nan 8.270 nan 0.000 0.469 52 S N -1.326 114.244 115.700 -0.216 0.000 2.607 52 S HA 0.774 5.225 4.470 -0.032 0.000 0.273 52 S C -1.713 172.670 174.600 -0.361 0.000 1.148 52 S CA -0.835 57.276 58.200 -0.149 0.000 0.833 52 S CB 1.687 64.841 63.200 -0.078 0.000 1.130 52 S HN 0.120 nan 8.310 nan 0.000 0.470 53 Y N -0.617 119.649 120.300 -0.058 0.000 2.545 53 Y HA 0.738 5.268 4.550 -0.033 0.000 0.348 53 Y C -0.498 175.323 175.900 -0.132 0.000 1.002 53 Y CA -0.968 57.089 58.100 -0.073 0.000 1.039 53 Y CB 2.287 40.710 38.460 -0.061 0.000 1.271 53 Y HN 0.678 nan 8.280 nan 0.000 0.467 54 V N 1.356 121.228 119.914 -0.069 0.000 2.735 54 V HA 0.839 4.940 4.120 -0.032 0.000 0.310 54 V C 0.439 176.256 176.094 -0.462 0.000 1.061 54 V CA -0.301 61.822 62.300 -0.294 0.000 0.913 54 V CB 1.063 32.630 31.823 -0.426 0.000 1.005 54 V HN 1.125 nan 8.190 nan 0.000 0.428 55 G N 3.675 112.312 108.800 -0.272 0.000 2.527 55 G HA2 -0.280 3.661 3.960 -0.032 0.000 0.268 55 G HA3 -0.280 3.661 3.960 -0.032 0.000 0.268 55 G C 0.678 175.554 174.900 -0.041 0.000 1.175 55 G CA 0.616 45.659 45.100 -0.095 0.000 0.962 55 G HN 0.914 nan 8.290 nan 0.000 0.560 56 D N 1.343 121.745 120.400 0.003 0.000 2.158 56 D HA -0.149 4.472 4.640 -0.032 0.000 0.197 56 D C 2.006 178.307 176.300 0.001 0.000 0.995 56 D CA 2.176 56.196 54.000 0.033 0.000 0.846 56 D CB -0.683 40.150 40.800 0.055 0.000 0.941 56 D HN 0.887 nan 8.370 nan 0.000 0.456 57 E N 1.192 121.391 120.200 -0.002 0.000 2.158 57 E HA 0.033 4.364 4.350 -0.032 0.000 0.191 57 E C 2.253 178.819 176.600 -0.057 0.000 0.982 57 E CA 0.809 57.213 56.400 0.007 0.000 0.823 57 E CB -0.260 29.508 29.700 0.114 0.000 0.766 57 E HN 0.323 nan 8.360 nan 0.000 0.468 58 A N 1.576 124.371 122.820 -0.041 0.000 1.933 58 A HA -0.246 4.055 4.320 -0.032 0.000 0.218 58 A C 2.259 179.790 177.584 -0.088 0.000 1.175 58 A CA 1.764 53.760 52.037 -0.068 0.000 0.628 58 A CB -0.462 18.502 19.000 -0.060 0.000 0.814 58 A HN 0.202 nan 8.150 nan 0.000 0.444 59 Q N 0.613 120.377 119.800 -0.060 0.000 2.046 59 Q HA -0.140 4.181 4.340 -0.032 0.000 0.200 59 Q C 2.311 178.285 176.000 -0.044 0.000 0.975 59 Q CA 2.612 58.392 55.803 -0.039 0.000 0.836 59 Q CB -0.489 28.244 28.738 -0.008 0.000 0.896 59 Q HN 0.689 nan 8.270 nan 0.000 0.428 60 S N -0.720 114.952 115.700 -0.048 0.000 2.423 60 S HA -0.067 4.384 4.470 -0.032 0.000 0.231 60 S C 1.333 175.881 174.600 -0.086 0.000 1.014 60 S CA 0.874 59.044 58.200 -0.050 0.000 0.965 60 S CB -0.122 63.057 63.200 -0.036 0.000 0.785 60 S HN 0.361 nan 8.310 nan 0.000 0.495 61 K N 1.107 121.419 120.400 -0.146 0.000 2.446 61 K HA 0.197 4.498 4.320 -0.032 0.000 0.203 61 K C 1.847 178.351 176.600 -0.161 0.000 1.027 61 K CA -0.123 56.042 56.287 -0.204 0.000 1.166 61 K CB 0.143 32.394 32.500 -0.415 0.000 0.869 61 K HN 0.573 nan 8.250 nan 0.000 0.504 62 R N -0.167 120.273 120.500 -0.101 0.000 2.237 62 R HA -0.054 4.267 4.340 -0.032 0.000 0.219 62 R C 1.760 178.031 176.300 -0.048 0.000 1.080 62 R CA 1.327 57.387 56.100 -0.067 0.000 0.995 62 R CB -0.539 29.738 30.300 -0.037 0.000 0.875 62 R HN 0.102 nan 8.270 nan 0.000 0.462 63 G N 2.668 111.438 108.800 -0.049 0.000 2.469 63 G HA2 -0.262 3.679 3.960 -0.032 0.000 0.220 63 G HA3 -0.262 3.679 3.960 -0.032 0.000 0.220 63 G C 1.493 176.373 174.900 -0.034 0.000 1.136 63 G CA 1.220 46.299 45.100 -0.034 0.000 0.759 63 G HN 0.610 nan 8.290 nan 0.000 0.562 64 I N -2.413 118.124 120.570 -0.054 0.000 4.025 64 I HA 0.513 4.664 4.170 -0.032 0.000 0.336 64 I C -0.152 175.945 176.117 -0.033 0.000 1.390 64 I CA -0.417 60.858 61.300 -0.041 0.000 1.099 64 I CB 0.197 38.168 38.000 -0.049 0.000 1.049 64 I HN -0.110 nan 8.210 nan 0.000 0.394 65 L N 1.155 122.354 121.223 -0.040 0.000 2.301 65 L HA 0.640 4.961 4.340 -0.032 0.000 0.264 65 L C 0.020 176.886 176.870 -0.008 0.000 1.016 65 L CA -0.784 54.044 54.840 -0.019 0.000 0.821 65 L CB 2.126 44.163 42.059 -0.037 0.000 1.346 65 L HN 0.142 nan 8.230 nan 0.000 0.429 66 T N -0.716 113.840 114.554 0.004 0.000 2.888 66 T HA 0.743 5.074 4.350 -0.032 0.000 0.284 66 T C -0.532 174.167 174.700 -0.003 0.000 1.017 66 T CA -0.769 61.336 62.100 0.009 0.000 1.022 66 T CB 1.418 70.297 68.868 0.017 0.000 1.013 66 T HN 0.334 nan 8.240 nan 0.000 0.465 67 L N 1.560 122.783 121.223 -0.000 0.000 2.334 67 L HA 0.671 4.992 4.340 -0.032 0.000 0.272 67 L C 0.166 177.026 176.870 -0.017 0.000 1.020 67 L CA -1.099 53.708 54.840 -0.055 0.000 0.812 67 L CB 1.846 43.846 42.059 -0.098 0.000 1.264 67 L HN 0.625 nan 8.230 nan 0.000 0.439 68 K N 1.317 121.656 120.400 -0.100 0.000 2.426 68 K HA 0.533 4.834 4.320 -0.032 0.000 0.251 68 K C -1.813 174.696 176.600 -0.152 0.000 0.941 68 K CA -0.723 55.553 56.287 -0.017 0.000 0.808 68 K CB 2.414 34.900 32.500 -0.022 0.000 1.265 68 K HN 0.252 nan 8.250 nan 0.000 0.432 69 Y N 2.040 122.294 120.300 -0.076 0.000 2.345 69 Y HA 0.208 4.767 4.550 0.015 0.000 0.331 69 Y C -1.585 174.236 175.900 -0.132 0.000 0.959 69 Y CA -2.217 55.822 58.100 -0.103 0.000 1.204 69 Y CB 1.128 39.525 38.460 -0.104 0.000 1.135 69 Y HN 0.496 nan 8.280 nan 0.000 0.477 70 P HA -0.027 nan 4.420 nan 0.000 0.226 70 P C -0.027 177.152 177.300 -0.202 0.000 1.153 70 P CA 1.257 64.257 63.100 -0.167 0.000 0.777 70 P CB 0.962 32.510 31.700 -0.254 0.000 0.794 71 I N 0.488 120.978 120.570 -0.134 0.000 2.389 71 I HA 0.260 4.411 4.170 -0.032 0.000 0.288 71 I C 0.020 176.087 176.117 -0.084 0.000 0.999 71 I CA -0.671 60.550 61.300 -0.131 0.000 1.129 71 I CB 1.960 39.883 38.000 -0.128 0.000 1.288 71 I HN -0.245 nan 8.210 nan 0.000 0.444 72 E N 5.539 125.691 120.200 -0.079 0.000 2.199 72 E HA 0.346 4.677 4.350 -0.032 0.000 0.265 72 E C -0.640 175.955 176.600 -0.008 0.000 0.882 72 E CA -0.757 55.580 56.400 -0.105 0.000 0.759 72 E CB 1.098 30.780 29.700 -0.030 0.000 1.148 72 E HN 0.548 nan 8.360 nan 0.000 0.412 73 H N 1.873 120.915 119.070 -0.047 0.000 2.690 73 H HA -0.254 4.276 4.556 -0.043 0.000 0.309 73 H C 1.042 176.371 175.328 0.001 0.000 1.138 73 H CA 1.122 57.148 56.048 -0.037 0.000 1.142 73 H CB -1.231 28.507 29.762 -0.040 0.000 1.410 73 H HN 1.111 nan 8.280 nan 0.000 0.409 74 G N -0.824 108.017 108.800 0.069 0.000 2.199 74 G HA2 -0.292 3.649 3.960 -0.032 0.000 0.254 74 G HA3 -0.292 3.649 3.960 -0.032 0.000 0.254 74 G C 0.156 175.095 174.900 0.064 0.000 0.982 74 G CA 0.258 45.406 45.100 0.080 0.000 0.632 74 G HN 0.387 nan 8.290 nan 0.000 0.529 75 I N 1.653 122.255 120.570 0.052 0.000 2.377 75 I HA 0.451 4.602 4.170 -0.032 0.000 0.293 75 I C 0.971 177.045 176.117 -0.071 0.000 0.987 75 I CA -1.846 59.473 61.300 0.031 0.000 1.185 75 I CB 1.281 39.323 38.000 0.071 0.000 1.341 75 I HN 0.033 nan 8.210 nan 0.000 0.455 76 I N 5.655 126.125 120.570 -0.167 0.000 2.587 76 I HA -0.005 4.146 4.170 -0.032 0.000 0.284 76 I C 1.302 177.144 176.117 -0.459 0.000 1.134 76 I CA 0.405 61.421 61.300 -0.474 0.000 1.410 76 I CB 0.520 37.948 38.000 -0.953 0.000 1.392 76 I HN 0.736 nan 8.210 nan 0.000 0.545 77 T N 0.451 114.777 114.554 -0.380 0.000 3.040 77 T HA 0.138 4.469 4.350 -0.032 0.000 0.266 77 T C 0.442 175.004 174.700 -0.230 0.000 1.005 77 T CA -0.311 61.658 62.100 -0.218 0.000 0.906 77 T CB 0.034 68.860 68.868 -0.071 0.000 1.082 77 T HN 0.479 nan 8.240 nan 0.000 0.531 78 N N -0.101 118.380 118.700 -0.365 0.000 2.617 78 N HA 0.252 4.973 4.740 -0.032 0.000 0.263 78 N C -0.559 174.785 175.510 -0.276 0.000 1.074 78 N CA -0.718 52.210 53.050 -0.204 0.000 0.841 78 N CB 0.724 39.141 38.487 -0.115 0.000 1.221 78 N HN 0.264 nan 8.380 nan 0.000 0.529 79 W N 1.556 122.862 121.300 0.010 0.000 2.402 79 W HA 0.002 4.647 4.660 -0.024 0.000 0.286 79 W C 1.474 178.011 176.519 0.030 0.000 1.221 79 W CA 0.277 57.638 57.345 0.027 0.000 1.257 79 W CB 0.321 29.827 29.460 0.075 0.000 1.120 79 W HN 0.443 nan 8.180 nan 0.000 0.551 80 D N 0.062 120.584 120.400 0.204 0.000 2.117 80 D HA -0.157 4.464 4.640 -0.032 0.000 0.198 80 D C 1.430 177.769 176.300 0.065 0.000 0.982 80 D CA 1.511 55.591 54.000 0.133 0.000 0.828 80 D CB -0.534 40.324 40.800 0.096 0.000 0.967 80 D HN 0.092 nan 8.370 nan 0.000 0.464 81 D N -0.347 120.051 120.400 -0.003 0.000 2.183 81 D HA -0.073 4.548 4.640 -0.032 0.000 0.203 81 D C 1.883 178.112 176.300 -0.118 0.000 0.969 81 D CA 0.329 54.296 54.000 -0.055 0.000 0.842 81 D CB -0.152 40.597 40.800 -0.085 0.000 0.957 81 D HN 0.055 nan 8.370 nan 0.000 0.484 82 M N 0.798 120.276 119.600 -0.203 0.000 2.159 82 M HA -0.116 4.344 4.480 -0.032 0.000 0.263 82 M C 1.593 177.717 176.300 -0.293 0.000 1.063 82 M CA 1.486 56.517 55.300 -0.448 0.000 1.110 82 M CB -0.118 32.076 32.600 -0.676 0.000 1.374 82 M HN -0.059 nan 8.290 nan 0.000 0.411 83 E N -0.602 119.664 120.200 0.110 0.000 2.110 83 E HA -0.224 4.107 4.350 -0.032 0.000 0.193 83 E C 1.976 178.834 176.600 0.429 0.000 0.988 83 E CA 1.252 57.927 56.400 0.459 0.000 0.804 83 E CB -0.131 29.808 29.700 0.399 0.000 0.745 83 E HN 0.546 nan 8.360 nan 0.000 0.458 84 K N 0.436 120.955 120.400 0.198 0.000 2.057 84 K HA -0.105 4.196 4.320 -0.032 0.000 0.207 84 K C 2.142 178.853 176.600 0.186 0.000 1.049 84 K CA 0.826 57.214 56.287 0.167 0.000 0.931 84 K CB 0.002 32.526 32.500 0.041 0.000 0.714 84 K HN 0.110 nan 8.250 nan 0.000 0.440 85 I N 0.010 120.608 120.570 0.047 0.000 2.226 85 I HA -0.272 3.879 4.170 -0.032 0.000 0.245 85 I C 2.097 178.294 176.117 0.134 0.000 1.100 85 I CA 1.398 62.717 61.300 0.030 0.000 1.374 85 I CB -0.802 37.084 38.000 -0.190 0.000 1.057 85 I HN 0.346 nan 8.210 nan 0.000 0.413 86 W N 0.785 122.117 121.300 0.054 0.000 2.388 86 W HA -0.179 4.465 4.660 -0.026 0.000 0.294 86 W C 2.733 179.067 176.519 -0.308 0.000 1.212 86 W CA 1.294 58.469 57.345 -0.283 0.000 1.271 86 W CB -1.397 27.868 29.460 -0.325 0.000 1.126 86 W HN 0.371 nan 8.180 nan 0.000 0.535 87 H N -1.494 117.776 119.070 0.333 0.000 2.353 87 H HA -0.230 4.307 4.556 -0.032 0.000 0.300 87 H C 2.270 177.825 175.328 0.379 0.000 1.090 87 H CA 2.595 58.955 56.048 0.518 0.000 1.327 87 H CB -0.356 29.747 29.762 0.568 0.000 1.383 87 H HN 0.081 nan 8.280 nan 0.000 0.508 88 H N -0.754 118.517 119.070 0.335 0.000 2.387 88 H HA -0.096 4.442 4.556 -0.030 0.000 0.299 88 H C 2.057 177.373 175.328 -0.019 0.000 1.090 88 H CA 2.168 58.300 56.048 0.141 0.000 1.332 88 H CB -0.186 29.589 29.762 0.022 0.000 1.386 88 H HN 0.339 nan 8.280 nan 0.000 0.516 89 T N -0.138 114.443 114.554 0.045 0.000 2.708 89 T HA -0.152 4.179 4.350 -0.032 0.000 0.266 89 T C 1.785 176.370 174.700 -0.191 0.000 1.037 89 T CA 1.678 63.740 62.100 -0.063 0.000 1.146 89 T CB -0.494 68.329 68.868 -0.075 0.000 0.865 89 T HN 0.289 nan 8.240 nan 0.000 0.435 90 F N -0.585 119.252 119.950 -0.188 0.000 2.128 90 F HA -0.009 4.500 4.527 -0.029 0.000 0.295 90 F C 2.211 177.739 175.800 -0.454 0.000 1.100 90 F CA 0.871 58.624 58.000 -0.413 0.000 1.260 90 F CB -0.250 38.369 39.000 -0.634 0.000 1.009 90 F HN 0.149 nan 8.300 nan 0.000 0.476 91 Y N -0.610 119.669 120.300 -0.036 0.000 2.347 91 Y HA -0.015 4.516 4.550 -0.033 0.000 0.294 91 Y C 1.875 177.704 175.900 -0.117 0.000 1.117 91 Y CA 1.073 59.119 58.100 -0.091 0.000 1.184 91 Y CB -0.409 37.949 38.460 -0.171 0.000 1.047 91 Y HN -0.013 nan 8.280 nan 0.000 0.546 92 N N -1.044 117.595 118.700 -0.102 0.000 2.387 92 N HA -0.074 4.647 4.740 -0.032 0.000 0.176 92 N C 1.460 176.793 175.510 -0.295 0.000 1.022 92 N CA 0.712 53.596 53.050 -0.276 0.000 0.883 92 N CB 0.262 38.369 38.487 -0.634 0.000 1.019 92 N HN 0.111 nan 8.380 nan 0.000 0.435 93 E N 0.630 120.636 120.200 -0.325 0.000 2.110 93 E HA 0.136 4.467 4.350 -0.032 0.000 0.193 93 E C 1.846 178.394 176.600 -0.086 0.000 0.950 93 E CA 0.496 56.767 56.400 -0.214 0.000 0.840 93 E CB -0.002 29.568 29.700 -0.216 0.000 0.809 93 E HN 0.275 nan 8.360 nan 0.000 0.465 94 L N 0.194 121.366 121.223 -0.086 0.000 2.341 94 L HA 0.153 4.474 4.340 -0.032 0.000 0.214 94 L C 0.221 177.111 176.870 0.034 0.000 1.115 94 L CA 0.089 54.907 54.840 -0.037 0.000 0.820 94 L CB -0.108 41.829 42.059 -0.203 0.000 0.944 94 L HN 0.035 nan 8.230 nan 0.000 0.452 95 R N 0.391 120.873 120.500 -0.031 0.000 3.205 95 R HA -0.137 4.184 4.340 -0.032 0.000 0.249 95 R C -0.598 175.690 176.300 -0.019 0.000 0.937 95 R CA 0.501 56.593 56.100 -0.014 0.000 0.641 95 R CB -1.979 28.332 30.300 0.019 0.000 1.114 95 R HN 0.337 nan 8.270 nan 0.000 0.451 96 V N -3.437 116.401 119.914 -0.128 0.000 3.113 96 V HA 0.940 5.041 4.120 -0.032 0.000 0.316 96 V C 0.102 176.027 176.094 -0.283 0.000 1.125 96 V CA -0.613 61.592 62.300 -0.159 0.000 1.026 96 V CB 2.331 33.934 31.823 -0.367 0.000 1.080 96 V HN 0.247 nan 8.190 nan 0.000 0.444 97 A N 2.321 125.063 122.820 -0.130 0.000 2.260 97 A HA 0.753 5.053 4.320 -0.032 0.000 0.312 97 A C -1.620 175.850 177.584 -0.190 0.000 1.321 97 A CA -1.568 50.373 52.037 -0.161 0.000 0.928 97 A CB 0.553 19.548 19.000 -0.009 0.000 1.158 97 A HN 0.789 nan 8.150 nan 0.000 0.542 98 P HA -0.201 nan 4.420 nan 0.000 0.218 98 P C 1.311 178.430 177.300 -0.301 0.000 1.148 98 P CA 1.331 64.039 63.100 -0.654 0.000 0.822 98 P CB 0.185 31.193 31.700 -1.154 0.000 0.784 99 E N 0.502 120.603 120.200 -0.164 0.000 2.331 99 E HA -0.226 4.105 4.350 -0.032 0.000 0.199 99 E C 1.265 177.803 176.600 -0.103 0.000 1.008 99 E CA 1.306 57.650 56.400 -0.094 0.000 0.843 99 E CB -0.601 29.075 29.700 -0.039 0.000 0.761 99 E HN 0.267 nan 8.360 nan 0.000 0.507 100 E N -0.054 120.083 120.200 -0.105 0.000 2.472 100 E HA 0.069 4.399 4.350 -0.032 0.000 0.196 100 E C -0.325 176.018 176.600 -0.429 0.000 1.033 100 E CA 0.186 56.436 56.400 -0.249 0.000 0.886 100 E CB 0.339 29.848 29.700 -0.318 0.000 0.944 100 E HN 0.313 nan 8.360 nan 0.000 0.492 101 H N -0.238 118.721 119.070 -0.185 0.000 2.744 101 H HA 0.288 4.825 4.556 -0.031 0.000 0.339 101 H C -2.455 172.706 175.328 -0.278 0.000 1.004 101 H CA -2.468 53.469 56.048 -0.186 0.000 1.257 101 H CB 1.544 31.228 29.762 -0.130 0.000 1.552 101 H HN -0.071 nan 8.280 nan 0.000 0.522 102 P HA 0.004 nan 4.420 nan 0.000 0.266 102 P C -0.360 176.712 177.300 -0.380 0.000 1.195 102 P CA 0.341 63.063 63.100 -0.631 0.000 0.768 102 P CB 0.634 31.529 31.700 -1.341 0.000 0.838 103 T N 3.814 118.245 114.554 -0.205 0.000 2.840 103 T HA 0.419 4.750 4.350 -0.032 0.000 0.287 103 T C -0.502 174.394 174.700 0.327 0.000 0.991 103 T CA -0.487 61.648 62.100 0.058 0.000 0.964 103 T CB 0.438 69.291 68.868 -0.023 0.000 0.954 103 T HN 0.240 nan 8.240 nan 0.000 0.438 104 L N 5.485 126.932 121.223 0.373 0.000 2.264 104 L HA 0.644 4.964 4.340 -0.032 0.000 0.289 104 L C -1.155 175.795 176.870 0.133 0.000 1.044 104 L CA -0.642 54.391 54.840 0.322 0.000 0.807 104 L CB 0.334 42.504 42.059 0.186 0.000 1.192 104 L HN 0.557 nan 8.230 nan 0.000 0.425 105 L N 3.579 124.879 121.223 0.127 0.000 2.313 105 L HA 0.656 4.977 4.340 -0.032 0.000 0.268 105 L C 0.258 177.190 176.870 0.104 0.000 1.010 105 L CA -0.712 54.180 54.840 0.087 0.000 0.814 105 L CB 2.152 44.243 42.059 0.053 0.000 1.304 105 L HN 0.597 nan 8.230 nan 0.000 0.441 106 T N -1.844 112.774 114.554 0.107 0.000 2.950 106 T HA 0.683 5.014 4.350 -0.032 0.000 0.288 106 T C -0.731 174.035 174.700 0.109 0.000 1.035 106 T CA -0.719 61.436 62.100 0.092 0.000 1.028 106 T CB 2.130 71.040 68.868 0.069 0.000 1.109 106 T HN 0.781 nan 8.240 nan 0.000 0.514 107 E N 0.522 120.773 120.200 0.085 0.000 2.408 107 E HA 0.640 4.971 4.350 -0.032 0.000 0.275 107 E C -0.788 175.843 176.600 0.052 0.000 0.935 107 E CA -1.593 54.860 56.400 0.089 0.000 0.775 107 E CB 1.721 31.480 29.700 0.099 0.000 1.277 107 E HN 0.884 nan 8.360 nan 0.000 0.455 108 A N 2.050 124.902 122.820 0.054 0.000 2.425 108 A HA 0.414 4.715 4.320 -0.032 0.000 0.242 108 A C -2.213 175.333 177.584 -0.063 0.000 1.077 108 A CA -1.099 50.942 52.037 0.007 0.000 0.781 108 A CB -0.510 18.536 19.000 0.076 0.000 1.020 108 A HN 0.490 nan 8.150 nan 0.000 0.494 109 P HA 0.246 nan 4.420 nan 0.000 0.265 109 P C 0.070 177.286 177.300 -0.139 0.000 1.193 109 P CA 0.325 63.286 63.100 -0.231 0.000 0.765 109 P CB 0.139 31.556 31.700 -0.471 0.000 0.823 110 L N -1.557 119.643 121.223 -0.038 0.000 4.089 110 L HA -0.273 4.048 4.340 -0.032 0.000 0.408 110 L C 0.510 177.409 176.870 0.048 0.000 1.184 110 L CA -0.052 54.798 54.840 0.015 0.000 0.947 110 L CB -2.203 39.869 42.059 0.022 0.000 2.066 110 L HN 0.456 nan 8.230 nan 0.000 0.851 111 N N 1.996 120.731 118.700 0.057 0.000 2.412 111 N HA 0.212 4.933 4.740 -0.032 0.000 0.258 111 N C -2.054 173.521 175.510 0.107 0.000 1.236 111 N CA -0.900 52.208 53.050 0.095 0.000 0.882 111 N CB 0.636 39.189 38.487 0.110 0.000 1.066 111 N HN -0.023 nan 8.380 nan 0.000 0.465 112 P HA 0.003 nan 4.420 nan 0.000 0.265 112 P C 0.378 177.758 177.300 0.134 0.000 1.187 112 P CA -0.152 63.017 63.100 0.114 0.000 0.766 112 P CB 0.545 32.323 31.700 0.129 0.000 0.820 113 K N 2.833 123.294 120.400 0.101 0.000 2.063 113 K HA -0.159 4.142 4.320 -0.032 0.000 0.208 113 K C 1.904 178.627 176.600 0.206 0.000 1.048 113 K CA 2.061 58.433 56.287 0.141 0.000 0.928 113 K CB -1.392 31.091 32.500 -0.028 0.000 0.713 113 K HN 0.512 nan 8.250 nan 0.000 0.442 114 A N 1.514 124.414 122.820 0.134 0.000 1.972 114 A HA -0.185 4.116 4.320 -0.032 0.000 0.219 114 A C 1.871 179.514 177.584 0.099 0.000 1.169 114 A CA 1.788 53.888 52.037 0.103 0.000 0.635 114 A CB -0.541 18.502 19.000 0.071 0.000 0.810 114 A HN 0.333 nan 8.150 nan 0.000 0.446 115 N N -0.066 118.749 118.700 0.192 0.000 2.188 115 N HA -0.107 4.614 4.740 -0.032 0.000 0.184 115 N C 1.764 177.434 175.510 0.267 0.000 1.018 115 N CA 1.428 54.673 53.050 0.325 0.000 0.858 115 N CB -0.335 38.424 38.487 0.453 0.000 0.989 115 N HN 0.578 nan 8.380 nan 0.000 0.426 116 R N 0.757 121.379 120.500 0.203 0.000 2.092 116 R HA -0.009 4.312 4.340 -0.032 0.000 0.231 116 R C 1.704 178.042 176.300 0.065 0.000 1.119 116 R CA 1.022 57.209 56.100 0.144 0.000 0.970 116 R CB -0.246 30.124 30.300 0.116 0.000 0.864 116 R HN 0.429 nan 8.270 nan 0.000 0.440 117 E N 0.678 120.905 120.200 0.044 0.000 2.072 117 E HA -0.117 4.214 4.350 -0.032 0.000 0.191 117 E C 1.933 178.528 176.600 -0.008 0.000 0.985 117 E CA 0.591 56.993 56.400 0.003 0.000 0.801 117 E CB 0.093 29.810 29.700 0.029 0.000 0.750 117 E HN 0.058 nan 8.360 nan 0.000 0.452 118 K N 0.870 121.202 120.400 -0.113 0.000 2.057 118 K HA -0.100 4.201 4.320 -0.032 0.000 0.207 118 K C 2.041 178.567 176.600 -0.124 0.000 1.049 118 K CA 1.031 57.124 56.287 -0.324 0.000 0.931 118 K CB -0.294 31.597 32.500 -1.015 0.000 0.714 118 K HN 0.171 nan 8.250 nan 0.000 0.440 119 M N 0.348 120.001 119.600 0.088 0.000 2.086 119 M HA -0.191 4.270 4.480 -0.032 0.000 0.261 119 M C 1.784 178.109 176.300 0.041 0.000 1.067 119 M CA 1.832 57.290 55.300 0.263 0.000 1.116 119 M CB -0.223 32.581 32.600 0.339 0.000 1.348 119 M HN 0.067 nan 8.290 nan 0.000 0.407 120 T N 0.005 114.580 114.554 0.035 0.000 2.684 120 T HA -0.276 4.055 4.350 -0.032 0.000 0.267 120 T C 1.589 176.290 174.700 0.002 0.000 1.036 120 T CA 1.936 64.052 62.100 0.026 0.000 1.148 120 T CB -0.379 68.576 68.868 0.144 0.000 0.863 120 T HN 0.550 nan 8.240 nan 0.000 0.436 121 Q N 0.270 120.114 119.800 0.074 0.000 2.084 121 Q HA -0.071 4.250 4.340 -0.032 0.000 0.202 121 Q C 2.290 178.299 176.000 0.015 0.000 0.978 121 Q CA 1.389 57.244 55.803 0.087 0.000 0.844 121 Q CB -0.299 28.514 28.738 0.126 0.000 0.898 121 Q HN 0.537 nan 8.270 nan 0.000 0.426 122 I N 0.150 120.749 120.570 0.048 0.000 2.252 122 I HA -0.281 3.869 4.170 -0.032 0.000 0.245 122 I C 2.349 178.513 176.117 0.079 0.000 1.102 122 I CA 0.698 62.064 61.300 0.111 0.000 1.385 122 I CB -0.206 37.993 38.000 0.332 0.000 1.064 122 I HN 0.358 nan 8.210 nan 0.000 0.414 123 M N -0.242 119.327 119.600 -0.052 0.000 2.080 123 M HA -0.214 4.247 4.480 -0.032 0.000 0.260 123 M C 2.338 178.488 176.300 -0.250 0.000 1.068 123 M CA 2.115 57.313 55.300 -0.170 0.000 1.109 123 M CB -1.095 31.215 32.600 -0.484 0.000 1.342 123 M HN 0.148 nan 8.290 nan 0.000 0.405 124 F N 0.123 119.930 119.950 -0.237 0.000 2.270 124 F HA -0.043 4.466 4.527 -0.031 0.000 0.295 124 F C 2.398 178.082 175.800 -0.195 0.000 1.087 124 F CA 0.971 58.773 58.000 -0.331 0.000 1.365 124 F CB -0.487 38.004 39.000 -0.849 0.000 1.056 124 F HN 0.255 nan 8.300 nan 0.000 0.506 125 E N -1.077 119.129 120.200 0.011 0.000 2.166 125 E HA -0.042 4.289 4.350 -0.032 0.000 0.192 125 E C 1.961 178.546 176.600 -0.025 0.000 0.967 125 E CA 1.238 57.658 56.400 0.034 0.000 0.840 125 E CB -0.049 29.695 29.700 0.073 0.000 0.795 125 E HN 0.218 nan 8.360 nan 0.000 0.470 126 T N 0.164 114.657 114.554 -0.102 0.000 2.814 126 T HA 0.012 4.343 4.350 -0.032 0.000 0.254 126 T C 1.228 175.704 174.700 -0.374 0.000 1.037 126 T CA 0.805 62.725 62.100 -0.300 0.000 1.143 126 T CB -0.111 68.458 68.868 -0.498 0.000 0.866 126 T HN 0.068 nan 8.240 nan 0.000 0.431 127 F N 1.135 121.118 119.950 0.056 0.000 2.749 127 F HA 0.363 4.870 4.527 -0.033 0.000 0.300 127 F C 1.229 176.974 175.800 -0.091 0.000 1.103 127 F CA -0.384 57.614 58.000 -0.002 0.000 1.342 127 F CB -0.305 38.682 39.000 -0.022 0.000 1.098 127 F HN 0.153 nan 8.300 nan 0.000 0.586 128 N N 1.652 120.391 118.700 0.065 0.000 2.721 128 N HA -0.189 4.532 4.740 -0.032 0.000 0.249 128 N C -0.129 175.384 175.510 0.005 0.000 1.072 128 N CA 0.022 53.101 53.050 0.049 0.000 0.710 128 N CB -0.659 37.854 38.487 0.042 0.000 0.993 128 N HN 0.163 nan 8.380 nan 0.000 0.547 129 V N -1.648 118.221 119.914 -0.076 0.000 2.901 129 V HA 0.171 4.272 4.120 -0.032 0.000 0.307 129 V C -0.786 175.304 176.094 -0.006 0.000 1.084 129 V CA -0.461 61.745 62.300 -0.157 0.000 1.184 129 V CB 0.929 32.554 31.823 -0.330 0.000 0.941 129 V HN 0.087 nan 8.190 nan 0.000 0.493 130 P HA 0.247 nan 4.420 nan 0.000 0.227 130 P C 0.266 177.623 177.300 0.095 0.000 1.161 130 P CA 1.495 64.603 63.100 0.013 0.000 0.788 130 P CB 0.347 31.991 31.700 -0.093 0.000 0.822 131 A N -0.608 122.211 122.820 -0.002 0.000 2.599 131 A HA 0.744 5.045 4.320 -0.032 0.000 0.294 131 A C -1.116 176.418 177.584 -0.084 0.000 1.055 131 A CA -0.579 51.480 52.037 0.037 0.000 0.683 131 A CB 1.005 19.838 19.000 -0.279 0.000 1.278 131 A HN 0.107 nan 8.150 nan 0.000 0.412 132 M N 0.356 120.098 119.600 0.237 0.000 2.578 132 M HA 0.890 5.351 4.480 -0.032 0.000 0.276 132 M C -1.735 174.940 176.300 0.625 0.000 1.245 132 M CA -0.465 54.995 55.300 0.268 0.000 0.871 132 M CB 1.720 34.166 32.600 -0.257 0.000 1.722 132 M HN 1.175 nan 8.290 nan 0.000 0.473 133 Y N 0.546 121.080 120.300 0.390 0.000 2.581 133 Y HA 0.787 5.318 4.550 -0.032 0.000 0.337 133 Y C -2.087 173.909 175.900 0.159 0.000 1.108 133 Y CA -0.761 57.492 58.100 0.255 0.000 1.033 133 Y CB 2.196 40.777 38.460 0.201 0.000 1.318 133 Y HN 0.748 nan 8.280 nan 0.000 0.459 134 V N 4.009 123.808 119.914 -0.192 0.000 2.487 134 V HA 0.915 5.016 4.120 -0.032 0.000 0.298 134 V C -0.541 175.511 176.094 -0.069 0.000 1.028 134 V CA -0.462 61.810 62.300 -0.048 0.000 0.860 134 V CB 1.144 32.941 31.823 -0.043 0.000 0.991 134 V HN 0.888 nan 8.190 nan 0.000 0.427 135 A N 4.728 127.622 122.820 0.123 0.000 2.380 135 A HA 0.888 5.189 4.320 -0.032 0.000 0.315 135 A C -0.604 177.026 177.584 0.077 0.000 1.101 135 A CA -0.780 51.351 52.037 0.156 0.000 0.771 135 A CB 1.046 20.182 19.000 0.228 0.000 1.287 135 A HN 0.788 nan 8.150 nan 0.000 0.436 136 I N 1.973 122.576 120.570 0.056 0.000 2.471 136 I HA -0.008 4.143 4.170 -0.032 0.000 0.286 136 I C 1.410 177.509 176.117 -0.030 0.000 1.079 136 I CA 0.085 61.391 61.300 0.011 0.000 1.398 136 I CB 1.038 39.039 38.000 0.003 0.000 1.403 136 I HN 0.902 nan 8.210 nan 0.000 0.530 137 Q N 4.705 124.494 119.800 -0.018 0.000 2.045 137 Q HA -0.253 4.068 4.340 -0.032 0.000 0.206 137 Q C 2.291 178.261 176.000 -0.049 0.000 0.991 137 Q CA 2.299 58.093 55.803 -0.015 0.000 0.851 137 Q CB -0.183 28.566 28.738 0.018 0.000 0.911 137 Q HN 0.912 nan 8.270 nan 0.000 0.418 138 A N 0.122 122.906 122.820 -0.061 0.000 1.933 138 A HA -0.153 4.148 4.320 -0.032 0.000 0.218 138 A C 2.333 179.832 177.584 -0.142 0.000 1.175 138 A CA 1.488 53.482 52.037 -0.072 0.000 0.628 138 A CB -0.690 18.271 19.000 -0.065 0.000 0.814 138 A HN 0.234 nan 8.150 nan 0.000 0.444 139 V N 0.156 119.948 119.914 -0.203 0.000 2.358 139 V HA -0.240 3.861 4.120 -0.032 0.000 0.246 139 V C 2.533 178.257 176.094 -0.617 0.000 1.047 139 V CA 1.792 63.847 62.300 -0.408 0.000 1.035 139 V CB -0.786 30.804 31.823 -0.389 0.000 0.658 139 V HN 0.575 nan 8.190 nan 0.000 0.452 140 L N -0.184 120.818 121.223 -0.369 0.000 2.079 140 L HA -0.202 4.119 4.340 -0.032 0.000 0.210 140 L C 2.632 179.419 176.870 -0.139 0.000 1.081 140 L CA 1.737 56.434 54.840 -0.239 0.000 0.752 140 L CB -0.685 41.310 42.059 -0.107 0.000 0.896 140 L HN 0.309 nan 8.230 nan 0.000 0.433 141 S N -0.126 115.510 115.700 -0.106 0.000 2.382 141 S HA -0.164 4.287 4.470 -0.032 0.000 0.228 141 S C 1.837 176.415 174.600 -0.037 0.000 1.027 141 S CA 1.154 59.332 58.200 -0.036 0.000 0.991 141 S CB -0.235 62.955 63.200 -0.015 0.000 0.823 141 S HN 0.242 nan 8.310 nan 0.000 0.469 142 L N 0.796 121.957 121.223 -0.103 0.000 2.056 142 L HA -0.043 4.278 4.340 -0.032 0.000 0.207 142 L C 1.866 178.771 176.870 0.058 0.000 1.078 142 L CA 1.689 56.498 54.840 -0.052 0.000 0.749 142 L CB -0.682 41.315 42.059 -0.104 0.000 0.901 142 L HN 0.419 nan 8.230 nan 0.000 0.433 143 Y N -0.836 119.431 120.300 -0.055 0.000 2.165 143 Y HA -0.294 4.238 4.550 -0.030 0.000 0.286 143 Y C 2.520 178.390 175.900 -0.050 0.000 1.155 143 Y CA 0.340 58.398 58.100 -0.069 0.000 1.164 143 Y CB -0.511 37.889 38.460 -0.099 0.000 0.978 143 Y HN 0.366 nan 8.280 nan 0.000 0.513 144 A N 0.076 122.967 122.820 0.119 0.000 2.024 144 A HA -0.219 4.082 4.320 -0.032 0.000 0.220 144 A C 2.221 179.842 177.584 0.061 0.000 1.164 144 A CA 1.845 53.926 52.037 0.074 0.000 0.643 144 A CB -0.846 18.195 19.000 0.069 0.000 0.806 144 A HN 0.469 nan 8.150 nan 0.000 0.451 145 S N -1.272 114.463 115.700 0.059 0.000 2.603 145 S HA 0.360 4.810 4.470 -0.032 0.000 0.220 145 S C 1.236 175.861 174.600 0.041 0.000 0.967 145 S CA 0.958 59.185 58.200 0.046 0.000 0.920 145 S CB -0.719 62.505 63.200 0.040 0.000 0.773 145 S HN 1.970 nan 8.310 nan 0.000 0.529 146 G N 0.981 109.807 108.800 0.045 0.000 2.246 146 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.273 146 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.273 146 G C -0.106 174.807 174.900 0.021 0.000 1.055 146 G CA 0.092 45.206 45.100 0.023 0.000 0.851 146 G HN 0.652 nan 8.290 nan 0.000 0.500 147 R N -1.444 119.085 120.500 0.048 0.000 2.795 147 R HA 0.666 4.987 4.340 -0.032 0.000 0.275 147 R C 1.353 177.697 176.300 0.074 0.000 0.981 147 R CA -0.129 55.995 56.100 0.041 0.000 0.917 147 R CB 1.265 31.590 30.300 0.041 0.000 1.202 147 R HN 0.293 nan 8.270 nan 0.000 0.469 148 T N -3.171 111.395 114.554 0.020 0.000 2.990 148 T HA 0.161 4.492 4.350 -0.032 0.000 0.250 148 T C 0.467 175.154 174.700 -0.022 0.000 1.041 148 T CA 0.203 62.311 62.100 0.014 0.000 1.010 148 T CB 0.512 69.332 68.868 -0.079 0.000 1.003 148 T HN 0.371 nan 8.240 nan 0.000 0.499 149 T N 0.889 115.432 114.554 -0.017 0.000 2.886 149 T HA 0.724 5.055 4.350 -0.032 0.000 0.292 149 T C -0.248 174.475 174.700 0.038 0.000 1.012 149 T CA -0.132 61.972 62.100 0.008 0.000 0.982 149 T CB 1.656 70.522 68.868 -0.004 0.000 1.018 149 T HN 0.734 nan 8.240 nan 0.000 0.451 150 G N 1.403 110.232 108.800 0.048 0.000 2.320 150 G HA2 0.429 4.370 3.960 -0.032 0.000 0.297 150 G HA3 0.429 4.370 3.960 -0.032 0.000 0.297 150 G C -2.162 172.747 174.900 0.015 0.000 1.344 150 G CA -0.827 44.293 45.100 0.034 0.000 0.851 150 G HN 0.847 nan 8.290 nan 0.000 0.567 151 I N 0.666 121.238 120.570 0.004 0.000 2.418 151 I HA 0.646 4.797 4.170 -0.032 0.000 0.287 151 I C -0.579 175.537 176.117 -0.001 0.000 1.008 151 I CA -1.045 60.247 61.300 -0.013 0.000 1.104 151 I CB 1.608 39.583 38.000 -0.042 0.000 1.264 151 I HN 0.351 nan 8.210 nan 0.000 0.438 152 V N 7.901 127.811 119.914 -0.006 0.000 2.439 152 V HA 0.282 4.383 4.120 -0.032 0.000 0.282 152 V C -0.203 175.900 176.094 0.015 0.000 1.039 152 V CA -0.616 61.685 62.300 0.002 0.000 0.913 152 V CB 1.523 33.338 31.823 -0.013 0.000 0.983 152 V HN 0.540 nan 8.190 nan 0.000 0.460 153 L N 4.649 125.886 121.223 0.023 0.000 2.264 153 L HA 0.585 4.906 4.340 -0.032 0.000 0.287 153 L C -0.600 176.289 176.870 0.032 0.000 1.039 153 L CA 0.192 55.047 54.840 0.026 0.000 0.829 153 L CB 1.009 43.082 42.059 0.022 0.000 1.211 153 L HN 0.647 nan 8.230 nan 0.000 0.427 154 D N 2.738 123.167 120.400 0.048 0.000 2.381 154 D HA 0.446 5.066 4.640 -0.032 0.000 0.235 154 D C -1.256 175.073 176.300 0.049 0.000 1.068 154 D CA 0.161 54.195 54.000 0.056 0.000 0.832 154 D CB 1.441 42.288 40.800 0.078 0.000 1.101 154 D HN 0.398 nan 8.370 nan 0.000 0.515 155 S N 2.464 118.181 115.700 0.028 0.000 2.707 155 S HA 0.742 5.193 4.470 -0.032 0.000 0.303 155 S C 0.114 174.720 174.600 0.010 0.000 1.132 155 S CA -0.456 57.748 58.200 0.007 0.000 1.046 155 S CB 0.770 63.969 63.200 -0.001 0.000 1.004 155 S HN 0.488 nan 8.310 nan 0.000 0.483 156 G N 2.485 111.288 108.800 0.005 0.000 3.099 156 G HA2 0.271 4.212 3.960 -0.032 0.000 0.151 156 G HA3 0.271 4.212 3.960 -0.032 0.000 0.151 156 G C 0.159 175.048 174.900 -0.018 0.000 1.265 156 G CA -0.134 44.965 45.100 -0.002 0.000 0.981 156 G HN 0.618 nan 8.290 nan 0.000 0.601 157 D N -1.489 118.892 120.400 -0.032 0.000 2.271 157 D HA 0.136 4.756 4.640 -0.032 0.000 0.206 157 D C 2.097 178.344 176.300 -0.089 0.000 0.967 157 D CA 1.456 55.423 54.000 -0.054 0.000 0.867 157 D CB 0.055 40.820 40.800 -0.058 0.000 0.960 157 D HN 0.351 nan 8.370 nan 0.000 0.509 158 G N -0.765 107.981 108.800 -0.090 0.000 2.728 158 G HA2 0.311 4.252 3.960 -0.032 0.000 0.203 158 G HA3 0.311 4.252 3.960 -0.032 0.000 0.203 158 G C -0.101 174.779 174.900 -0.035 0.000 1.073 158 G CA 0.183 45.194 45.100 -0.147 0.000 0.778 158 G HN 0.190 nan 8.290 nan 0.000 0.553 159 V N 0.075 119.979 119.914 -0.017 0.000 3.120 159 V HA 0.685 4.786 4.120 -0.032 0.000 0.303 159 V C -1.488 174.538 176.094 -0.113 0.000 1.238 159 V CA -0.431 61.843 62.300 -0.043 0.000 1.008 159 V CB 2.351 34.152 31.823 -0.036 0.000 1.064 159 V HN 0.057 nan 8.190 nan 0.000 0.434 160 T N 3.904 118.330 114.554 -0.214 0.000 2.841 160 T HA 0.714 5.045 4.350 -0.032 0.000 0.283 160 T C -1.326 173.165 174.700 -0.348 0.000 1.000 160 T CA -0.226 61.761 62.100 -0.187 0.000 0.977 160 T CB 1.022 69.814 68.868 -0.126 0.000 0.979 160 T HN 0.804 nan 8.240 nan 0.000 0.446 161 H N 1.216 120.275 119.070 -0.019 0.000 2.690 161 H HA 0.461 5.002 4.556 -0.026 0.000 0.368 161 H C -0.543 174.766 175.328 -0.031 0.000 1.150 161 H CA -0.838 55.196 56.048 -0.024 0.000 1.174 161 H CB 1.268 31.020 29.762 -0.015 0.000 1.684 161 H HN 0.491 nan 8.280 nan 0.000 0.538 162 N N 1.170 119.929 118.700 0.098 0.000 2.425 162 N HA 0.398 5.119 4.740 -0.032 0.000 0.268 162 N C -1.369 174.154 175.510 0.022 0.000 0.991 162 N CA -0.502 52.569 53.050 0.035 0.000 0.931 162 N CB 1.822 40.304 38.487 -0.008 0.000 1.130 162 N HN 0.145 nan 8.380 nan 0.000 0.493 163 V N 3.643 123.558 119.914 0.002 0.000 2.325 163 V HA 0.408 4.509 4.120 -0.032 0.000 0.280 163 V C -2.194 173.882 176.094 -0.030 0.000 1.016 163 V CA -1.695 60.589 62.300 -0.026 0.000 0.818 163 V CB 1.038 32.836 31.823 -0.042 0.000 1.019 163 V HN 0.599 nan 8.190 nan 0.000 0.434 164 P HA 0.523 nan 4.420 nan 0.000 0.280 164 P C -0.780 176.530 177.300 0.016 0.000 1.244 164 P CA -0.143 62.942 63.100 -0.025 0.000 0.784 164 P CB 1.584 33.249 31.700 -0.059 0.000 0.913 165 I N 3.184 123.780 120.570 0.043 0.000 2.569 165 I HA 0.374 4.525 4.170 -0.032 0.000 0.290 165 I C -0.966 175.242 176.117 0.152 0.000 1.088 165 I CA -0.914 60.428 61.300 0.071 0.000 1.047 165 I CB 2.357 40.355 38.000 -0.003 0.000 1.237 165 I HN 0.310 nan 8.210 nan 0.000 0.421 166 Y N 4.972 125.294 120.300 0.037 0.000 2.346 166 Y HA 0.301 4.832 4.550 -0.032 0.000 0.332 166 Y C 0.224 176.164 175.900 0.066 0.000 0.985 166 Y CA -0.448 57.678 58.100 0.045 0.000 1.112 166 Y CB 1.289 39.778 38.460 0.048 0.000 1.170 166 Y HN 0.694 nan 8.280 nan 0.000 0.447 167 E N 4.290 124.197 120.200 -0.488 0.000 2.360 167 E HA -0.294 4.037 4.350 -0.032 0.000 0.238 167 E C 0.942 177.454 176.600 -0.147 0.000 1.186 167 E CA 1.075 57.251 56.400 -0.375 0.000 0.719 167 E CB -1.319 28.083 29.700 -0.498 0.000 1.236 167 E HN 1.227 nan 8.360 nan 0.000 0.386 168 G N -1.304 107.403 108.800 -0.155 0.000 2.213 168 G HA2 -0.313 3.628 3.960 -0.032 0.000 0.226 168 G HA3 -0.313 3.628 3.960 -0.032 0.000 0.226 168 G C -0.262 174.307 174.900 -0.550 0.000 0.992 168 G CA 0.197 45.120 45.100 -0.295 0.000 0.632 168 G HN 0.287 nan 8.290 nan 0.000 0.511 169 Y N 0.812 121.124 120.300 0.020 0.000 2.406 169 Y HA 0.684 5.215 4.550 -0.032 0.000 0.340 169 Y C 0.616 176.528 175.900 0.020 0.000 0.975 169 Y CA -0.537 57.557 58.100 -0.009 0.000 1.056 169 Y CB 1.979 40.386 38.460 -0.087 0.000 1.210 169 Y HN 0.468 nan 8.280 nan 0.000 0.448 170 A N 3.433 126.348 122.820 0.159 0.000 2.483 170 A HA 0.374 4.675 4.320 -0.032 0.000 0.238 170 A C -0.567 177.097 177.584 0.133 0.000 1.070 170 A CA -0.157 51.942 52.037 0.103 0.000 0.770 170 A CB 0.019 19.056 19.000 0.062 0.000 1.008 170 A HN 0.803 nan 8.150 nan 0.000 0.497 171 L N 3.924 125.210 121.223 0.105 0.000 2.287 171 L HA 0.256 4.577 4.340 -0.032 0.000 0.280 171 L C -1.604 175.331 176.870 0.108 0.000 1.055 171 L CA -1.545 53.383 54.840 0.146 0.000 0.863 171 L CB 1.284 43.433 42.059 0.150 0.000 1.245 171 L HN 0.543 nan 8.230 nan 0.000 0.432 172 P HA -0.218 nan 4.420 nan 0.000 0.215 172 P C 1.496 178.829 177.300 0.055 0.000 1.153 172 P CA 1.353 64.504 63.100 0.085 0.000 0.853 172 P CB -0.097 31.665 31.700 0.104 0.000 0.788 173 H N -0.196 118.877 119.070 0.004 0.000 2.457 173 H HA 0.055 4.592 4.556 -0.031 0.000 0.297 173 H C 1.300 176.619 175.328 -0.015 0.000 1.092 173 H CA 1.761 57.805 56.048 -0.006 0.000 1.309 173 H CB -0.855 28.900 29.762 -0.013 0.000 1.382 173 H HN 0.081 nan 8.280 nan 0.000 0.535 174 A N 1.262 123.602 122.820 -0.801 0.000 2.308 174 A HA 0.281 4.582 4.320 -0.032 0.000 0.217 174 A C 1.199 178.635 177.584 -0.247 0.000 1.216 174 A CA -0.491 51.189 52.037 -0.595 0.000 0.864 174 A CB -0.180 18.436 19.000 -0.640 0.000 0.902 174 A HN 0.269 nan 8.150 nan 0.000 0.499 175 I N 2.026 122.506 120.570 -0.149 0.000 2.618 175 I HA 0.052 4.203 4.170 -0.032 0.000 0.284 175 I C -0.037 176.065 176.117 -0.025 0.000 1.146 175 I CA 0.410 61.673 61.300 -0.061 0.000 1.425 175 I CB 0.659 38.639 38.000 -0.035 0.000 1.383 175 I HN 0.229 nan 8.210 nan 0.000 0.562 176 M N 7.105 126.710 119.600 0.009 0.000 2.364 176 M HA 0.437 4.898 4.480 -0.032 0.000 0.334 176 M C -0.376 175.974 176.300 0.083 0.000 1.107 176 M CA -0.434 54.875 55.300 0.016 0.000 0.988 176 M CB 1.746 34.331 32.600 -0.025 0.000 1.673 176 M HN 0.535 nan 8.290 nan 0.000 0.441 177 R N 3.055 123.579 120.500 0.040 0.000 2.445 177 R HA 0.718 5.039 4.340 -0.032 0.000 0.308 177 R C -2.018 174.197 176.300 -0.141 0.000 0.961 177 R CA -0.527 55.529 56.100 -0.074 0.000 0.862 177 R CB 1.443 31.748 30.300 0.009 0.000 1.144 177 R HN 0.820 nan 8.270 nan 0.000 0.447 178 L N 3.898 124.994 121.223 -0.212 0.000 2.349 178 L HA 0.302 4.623 4.340 -0.032 0.000 0.278 178 L C -0.754 176.021 176.870 -0.158 0.000 0.996 178 L CA -0.606 54.140 54.840 -0.157 0.000 0.825 178 L CB 2.029 44.006 42.059 -0.138 0.000 1.243 178 L HN 0.591 nan 8.230 nan 0.000 0.412 179 D N 4.978 125.299 120.400 -0.131 0.000 2.845 179 D HA 0.265 4.886 4.640 -0.032 0.000 0.235 179 D C -0.796 175.485 176.300 -0.031 0.000 1.158 179 D CA 0.186 54.140 54.000 -0.077 0.000 0.990 179 D CB 0.286 40.968 40.800 -0.198 0.000 1.094 179 D HN 0.010 nan 8.370 nan 0.000 0.486 180 L N 0.577 121.769 121.223 -0.051 0.000 2.541 180 L HA 0.704 5.025 4.340 -0.032 0.000 0.266 180 L C -1.305 175.529 176.870 -0.059 0.000 0.966 180 L CA -0.643 54.161 54.840 -0.060 0.000 0.871 180 L CB 1.183 43.182 42.059 -0.099 0.000 1.232 180 L HN 0.080 nan 8.230 nan 0.000 0.408 181 A N 3.151 125.949 122.820 -0.037 0.000 3.136 181 A HA 0.736 5.037 4.320 -0.032 0.000 0.299 181 A C 0.884 178.461 177.584 -0.011 0.000 1.197 181 A CA -0.037 51.983 52.037 -0.029 0.000 0.640 181 A CB -0.140 18.840 19.000 -0.034 0.000 1.440 181 A HN 0.974 nan 8.150 nan 0.000 0.614 182 G N -0.388 108.408 108.800 -0.006 0.000 2.440 182 G HA2 -0.207 3.734 3.960 -0.032 0.000 0.218 182 G HA3 -0.207 3.734 3.960 -0.032 0.000 0.218 182 G C 1.452 176.345 174.900 -0.012 0.000 1.154 182 G CA 1.448 46.553 45.100 0.009 0.000 0.767 182 G HN 0.711 nan 8.290 nan 0.000 0.552 183 R N 0.272 120.740 120.500 -0.054 0.000 2.081 183 R HA -0.078 4.243 4.340 -0.032 0.000 0.235 183 R C 2.142 178.415 176.300 -0.044 0.000 1.131 183 R CA 1.607 57.661 56.100 -0.078 0.000 0.960 183 R CB -0.204 30.007 30.300 -0.148 0.000 0.856 183 R HN 0.308 nan 8.270 nan 0.000 0.436 184 D N 0.320 120.702 120.400 -0.030 0.000 2.144 184 D HA -0.164 4.457 4.640 -0.032 0.000 0.199 184 D C 1.827 178.151 176.300 0.039 0.000 0.984 184 D CA 0.880 54.878 54.000 -0.004 0.000 0.834 184 D CB 0.038 40.826 40.800 -0.020 0.000 0.955 184 D HN 0.151 nan 8.370 nan 0.000 0.465 185 L N 1.034 122.284 121.223 0.045 0.000 2.056 185 L HA -0.090 4.231 4.340 -0.032 0.000 0.207 185 L C 2.589 179.516 176.870 0.095 0.000 1.078 185 L CA 1.453 56.352 54.840 0.099 0.000 0.749 185 L CB -1.327 40.803 42.059 0.118 0.000 0.901 185 L HN -0.023 nan 8.230 nan 0.000 0.433 186 T N -0.534 114.043 114.554 0.038 0.000 2.684 186 T HA -0.188 4.143 4.350 -0.032 0.000 0.267 186 T C 1.460 176.145 174.700 -0.026 0.000 1.036 186 T CA 1.638 63.729 62.100 -0.016 0.000 1.148 186 T CB -0.221 68.620 68.868 -0.045 0.000 0.863 186 T HN 0.303 nan 8.240 nan 0.000 0.436 187 D N -0.187 120.216 120.400 0.005 0.000 2.144 187 D HA -0.061 4.560 4.640 -0.032 0.000 0.199 187 D C 1.692 178.031 176.300 0.064 0.000 0.984 187 D CA 0.840 54.849 54.000 0.015 0.000 0.834 187 D CB -0.360 40.453 40.800 0.022 0.000 0.955 187 D HN 0.407 nan 8.370 nan 0.000 0.465 188 Y N 1.137 121.417 120.300 -0.032 0.000 2.220 188 Y HA -0.103 4.416 4.550 -0.052 0.000 0.291 188 Y C 2.082 177.963 175.900 -0.031 0.000 1.129 188 Y CA 0.686 58.774 58.100 -0.020 0.000 1.161 188 Y CB -0.468 37.992 38.460 -0.000 0.000 0.997 188 Y HN -0.095 nan 8.280 nan 0.000 0.522 189 L N 0.284 121.443 121.223 -0.107 0.000 2.046 189 L HA -0.229 4.092 4.340 -0.032 0.000 0.208 189 L C 2.514 179.256 176.870 -0.212 0.000 1.077 189 L CA 2.192 56.910 54.840 -0.203 0.000 0.747 189 L CB -0.857 41.128 42.059 -0.123 0.000 0.896 189 L HN 0.420 nan 8.230 nan 0.000 0.432 190 M N -0.921 118.570 119.600 -0.182 0.000 2.108 190 M HA -0.280 4.180 4.480 -0.032 0.000 0.261 190 M C 2.363 178.637 176.300 -0.043 0.000 1.066 190 M CA 2.027 57.229 55.300 -0.164 0.000 1.107 190 M CB -0.158 32.355 32.600 -0.146 0.000 1.356 190 M HN 0.300 nan 8.290 nan 0.000 0.406 191 K N 0.768 121.120 120.400 -0.080 0.000 2.002 191 K HA -0.187 4.114 4.320 -0.032 0.000 0.209 191 K C 1.812 178.338 176.600 -0.123 0.000 1.048 191 K CA 2.076 58.323 56.287 -0.067 0.000 0.930 191 K CB -0.462 32.010 32.500 -0.046 0.000 0.714 191 K HN 0.659 nan 8.250 nan 0.000 0.438 192 I N -1.574 118.832 120.570 -0.273 0.000 2.617 192 I HA -0.124 4.027 4.170 -0.032 0.000 0.256 192 I C 1.629 177.670 176.117 -0.126 0.000 1.167 192 I CA 0.608 61.750 61.300 -0.263 0.000 1.469 192 I CB -0.187 37.543 38.000 -0.450 0.000 1.098 192 I HN 0.035 nan 8.210 nan 0.000 0.436 193 L N 1.613 122.812 121.223 -0.040 0.000 2.093 193 L HA -0.072 4.249 4.340 -0.032 0.000 0.208 193 L C 2.642 179.628 176.870 0.194 0.000 1.085 193 L CA 1.914 56.845 54.840 0.152 0.000 0.755 193 L CB -1.363 40.861 42.059 0.276 0.000 0.904 193 L HN 0.273 nan 8.230 nan 0.000 0.435 194 T N -0.852 113.805 114.554 0.170 0.000 2.788 194 T HA -0.194 4.137 4.350 -0.032 0.000 0.268 194 T C 1.712 176.397 174.700 -0.026 0.000 1.044 194 T CA 1.381 63.544 62.100 0.104 0.000 1.139 194 T CB -0.103 68.832 68.868 0.111 0.000 0.867 194 T HN 0.411 nan 8.240 nan 0.000 0.454 195 E N 0.539 120.706 120.200 -0.055 0.000 2.153 195 E HA -0.109 4.222 4.350 -0.032 0.000 0.194 195 E C 2.308 178.826 176.600 -0.136 0.000 0.988 195 E CA 0.622 56.969 56.400 -0.089 0.000 0.811 195 E CB -0.106 29.539 29.700 -0.093 0.000 0.746 195 E HN 0.322 nan 8.360 nan 0.000 0.466 196 R N -0.439 119.953 120.500 -0.181 0.000 2.280 196 R HA -0.083 4.238 4.340 -0.032 0.000 0.207 196 R C 1.016 177.032 176.300 -0.474 0.000 1.043 196 R CA 1.149 57.074 56.100 -0.293 0.000 1.006 196 R CB 0.190 30.314 30.300 -0.292 0.000 0.885 196 R HN 0.273 nan 8.270 nan 0.000 0.467 197 G N -2.065 106.479 108.800 -0.426 0.000 2.273 197 G HA2 -0.194 3.747 3.960 -0.032 0.000 0.162 197 G HA3 -0.194 3.747 3.960 -0.032 0.000 0.162 197 G C -0.231 174.495 174.900 -0.291 0.000 1.006 197 G CA -0.369 44.513 45.100 -0.363 0.000 0.704 197 G HN 0.262 nan 8.290 nan 0.000 0.487 198 Y N 0.634 120.897 120.300 -0.061 0.000 2.408 198 Y HA 0.715 5.244 4.550 -0.036 0.000 0.324 198 Y C 0.879 176.618 175.900 -0.269 0.000 1.302 198 Y CA -0.238 57.754 58.100 -0.181 0.000 1.384 198 Y CB 1.728 40.101 38.460 -0.145 0.000 1.367 198 Y HN 0.135 nan 8.280 nan 0.000 0.525 199 S N 0.737 116.201 115.700 -0.392 0.000 2.619 199 S HA 0.569 5.020 4.470 -0.032 0.000 0.280 199 S C -1.705 172.511 174.600 -0.640 0.000 1.150 199 S CA -0.639 57.355 58.200 -0.343 0.000 0.978 199 S CB 0.103 63.203 63.200 -0.166 0.000 1.041 199 S HN 0.487 nan 8.310 nan 0.000 0.485 200 F N 4.366 124.338 119.950 0.036 0.000 2.686 200 F HA 0.326 4.837 4.527 -0.027 0.000 0.365 200 F C 0.830 176.639 175.800 0.015 0.000 1.196 200 F CA -0.649 57.364 58.000 0.021 0.000 1.198 200 F CB 1.187 40.195 39.000 0.013 0.000 1.454 200 F HN 0.415 nan 8.300 nan 0.000 0.539 201 V N -0.813 119.171 119.914 0.116 0.000 3.052 201 V HA -0.045 4.056 4.120 -0.032 0.000 0.254 201 V C 1.297 177.434 176.094 0.072 0.000 1.100 201 V CA 1.068 63.413 62.300 0.075 0.000 1.112 201 V CB -0.526 31.317 31.823 0.033 0.000 0.738 201 V HN 0.685 nan 8.190 nan 0.000 0.469 202 T N -1.873 112.729 114.554 0.081 0.000 2.918 202 T HA 0.216 4.547 4.350 -0.032 0.000 0.283 202 T C 1.436 176.177 174.700 0.067 0.000 1.001 202 T CA 0.347 62.485 62.100 0.064 0.000 1.041 202 T CB 1.448 70.349 68.868 0.055 0.000 1.028 202 T HN 0.406 nan 8.240 nan 0.000 0.511 203 T N -0.512 114.073 114.554 0.051 0.000 2.833 203 T HA -0.097 4.234 4.350 -0.032 0.000 0.269 203 T C 2.279 177.009 174.700 0.050 0.000 1.054 203 T CA 0.981 63.110 62.100 0.049 0.000 1.135 203 T CB -0.912 67.987 68.868 0.052 0.000 0.869 203 T HN 0.837 nan 8.240 nan 0.000 0.466 204 A N 1.857 124.707 122.820 0.050 0.000 1.933 204 A HA -0.085 4.216 4.320 -0.032 0.000 0.218 204 A C 2.259 179.879 177.584 0.060 0.000 1.175 204 A CA 1.657 53.723 52.037 0.048 0.000 0.628 204 A CB -0.738 18.286 19.000 0.041 0.000 0.814 204 A HN 0.668 nan 8.150 nan 0.000 0.444 205 E N -0.662 119.591 120.200 0.088 0.000 2.268 205 E HA -0.126 4.205 4.350 -0.032 0.000 0.195 205 E C 2.169 178.793 176.600 0.040 0.000 0.995 205 E CA 0.476 56.956 56.400 0.132 0.000 0.836 205 E CB -0.101 29.758 29.700 0.266 0.000 0.763 205 E HN 0.523 nan 8.360 nan 0.000 0.491 206 R N 0.725 121.231 120.500 0.010 0.000 2.105 206 R HA -0.145 4.176 4.340 -0.032 0.000 0.239 206 R C 1.923 178.186 176.300 -0.062 0.000 1.135 206 R CA 1.029 57.096 56.100 -0.055 0.000 0.967 206 R CB -0.046 30.238 30.300 -0.027 0.000 0.861 206 R HN 0.149 nan 8.270 nan 0.000 0.442 207 E N 0.487 120.679 120.200 -0.013 0.000 2.150 207 E HA -0.143 4.188 4.350 -0.032 0.000 0.193 207 E C 2.014 178.602 176.600 -0.020 0.000 0.985 207 E CA 0.767 57.164 56.400 -0.005 0.000 0.814 207 E CB -0.041 29.674 29.700 0.024 0.000 0.752 207 E HN 0.289 nan 8.360 nan 0.000 0.466 208 I N 0.731 121.293 120.570 -0.013 0.000 2.252 208 I HA -0.183 3.968 4.170 -0.032 0.000 0.245 208 I C 2.473 178.481 176.117 -0.181 0.000 1.102 208 I CA 0.773 62.067 61.300 -0.010 0.000 1.385 208 I CB -1.211 36.845 38.000 0.093 0.000 1.064 208 I HN -0.068 nan 8.210 nan 0.000 0.414 209 V N 1.012 120.745 119.914 -0.302 0.000 2.427 209 V HA -0.227 3.874 4.120 -0.032 0.000 0.248 209 V C 2.752 178.688 176.094 -0.264 0.000 1.051 209 V CA 1.648 63.686 62.300 -0.436 0.000 1.048 209 V CB -0.821 30.662 31.823 -0.567 0.000 0.666 209 V HN 0.395 nan 8.190 nan 0.000 0.456 210 R N 0.341 120.741 120.500 -0.166 0.000 2.083 210 R HA -0.253 4.068 4.340 -0.032 0.000 0.237 210 R C 2.118 178.361 176.300 -0.094 0.000 1.137 210 R CA 2.383 58.423 56.100 -0.101 0.000 0.951 210 R CB -0.470 29.794 30.300 -0.059 0.000 0.851 210 R HN 0.564 nan 8.270 nan 0.000 0.434 211 D N 0.051 120.399 120.400 -0.087 0.000 2.123 211 D HA -0.145 4.476 4.640 -0.032 0.000 0.196 211 D C 1.897 178.126 176.300 -0.118 0.000 0.992 211 D CA 1.465 55.440 54.000 -0.043 0.000 0.833 211 D CB -0.028 40.808 40.800 0.060 0.000 0.954 211 D HN 0.336 nan 8.370 nan 0.000 0.455 212 I N 0.248 120.606 120.570 -0.353 0.000 2.163 212 I HA -0.262 3.889 4.170 -0.032 0.000 0.243 212 I C 2.518 178.530 176.117 -0.175 0.000 1.085 212 I CA 1.103 62.114 61.300 -0.481 0.000 1.347 212 I CB -0.368 37.236 38.000 -0.659 0.000 1.044 212 I HN 0.063 nan 8.210 nan 0.000 0.408 213 K N 1.376 121.700 120.400 -0.127 0.000 2.044 213 K HA -0.247 4.054 4.320 -0.032 0.000 0.210 213 K C 1.926 178.539 176.600 0.022 0.000 1.049 213 K CA 1.962 58.247 56.287 -0.002 0.000 0.927 213 K CB -0.095 32.413 32.500 0.014 0.000 0.713 213 K HN 0.366 nan 8.250 nan 0.000 0.443 214 E N -0.051 120.126 120.200 -0.038 0.000 2.204 214 E HA -0.138 4.193 4.350 -0.032 0.000 0.194 214 E C 1.874 178.466 176.600 -0.013 0.000 0.989 214 E CA 1.035 57.396 56.400 -0.065 0.000 0.824 214 E CB 0.180 29.841 29.700 -0.065 0.000 0.756 214 E HN 0.318 nan 8.360 nan 0.000 0.477 215 K N -0.409 120.007 120.400 0.027 0.000 2.284 215 K HA 0.052 4.353 4.320 -0.032 0.000 0.198 215 K C 1.105 177.765 176.600 0.100 0.000 1.048 215 K CA 0.321 56.650 56.287 0.070 0.000 0.987 215 K CB 0.545 33.119 32.500 0.123 0.000 0.800 215 K HN -0.014 nan 8.250 nan 0.000 0.486 216 L N -0.213 121.076 121.223 0.111 0.000 2.840 216 L HA 0.177 4.498 4.340 -0.032 0.000 0.249 216 L C 0.252 177.272 176.870 0.250 0.000 1.119 216 L CA 0.215 55.151 54.840 0.161 0.000 0.930 216 L CB 0.238 42.373 42.059 0.126 0.000 1.295 216 L HN 0.025 nan 8.230 nan 0.000 0.534 217 C N 0.648 120.099 119.300 0.252 0.000 2.604 217 C HA 0.491 4.932 4.460 -0.032 0.000 0.396 217 C C 0.113 175.397 174.990 0.491 0.000 1.282 217 C CA -0.341 58.870 59.018 0.323 0.000 2.292 217 C CB -0.320 27.628 27.740 0.347 0.000 2.633 217 C HN 0.477 nan 8.230 nan 0.000 0.620 218 Y N -1.325 119.143 120.300 0.281 0.000 2.638 218 Y HA 0.686 5.219 4.550 -0.029 0.000 0.335 218 Y C -1.201 174.813 175.900 0.190 0.000 1.155 218 Y CA -1.330 56.925 58.100 0.258 0.000 1.046 218 Y CB 0.449 39.023 38.460 0.189 0.000 1.303 218 Y HN 0.264 nan 8.280 nan 0.000 0.460 219 V N 2.827 122.888 119.914 0.245 0.000 2.383 219 V HA 0.681 4.782 4.120 -0.032 0.000 0.275 219 V C 0.433 176.607 176.094 0.134 0.000 1.036 219 V CA -0.343 62.013 62.300 0.095 0.000 0.889 219 V CB 0.665 32.558 31.823 0.117 0.000 0.985 219 V HN 0.995 nan 8.190 nan 0.000 0.459 220 A N 4.387 127.213 122.820 0.010 0.000 2.440 220 A HA 0.389 4.690 4.320 -0.032 0.000 0.251 220 A C 0.954 178.496 177.584 -0.070 0.000 1.089 220 A CA -0.276 51.744 52.037 -0.029 0.000 0.779 220 A CB 0.298 19.183 19.000 -0.192 0.000 1.022 220 A HN 0.851 nan 8.150 nan 0.000 0.492 221 L N 1.379 122.568 121.223 -0.056 0.000 2.017 221 L HA -0.021 4.300 4.340 -0.032 0.000 0.208 221 L C 0.626 177.430 176.870 -0.111 0.000 1.073 221 L CA 2.140 56.926 54.840 -0.088 0.000 0.745 221 L CB -0.143 41.881 42.059 -0.058 0.000 0.894 221 L HN 0.768 nan 8.230 nan 0.000 0.432 222 D N -1.568 118.776 120.400 -0.094 0.000 2.469 222 D HA 0.013 4.634 4.640 -0.032 0.000 0.251 222 D C 0.680 176.946 176.300 -0.057 0.000 1.173 222 D CA -0.436 53.522 54.000 -0.069 0.000 0.882 222 D CB 0.982 41.743 40.800 -0.066 0.000 1.129 222 D HN 0.086 nan 8.370 nan 0.000 0.549 223 F N 4.031 123.902 119.950 -0.131 0.000 2.095 223 F HA -0.164 4.346 4.527 -0.029 0.000 0.298 223 F C 1.872 177.667 175.800 -0.008 0.000 1.104 223 F CA 1.532 59.492 58.000 -0.068 0.000 1.232 223 F CB 0.361 39.364 39.000 0.004 0.000 0.987 223 F HN 0.358 nan 8.300 nan 0.000 0.475 224 E N 0.435 120.603 120.200 -0.053 0.000 2.106 224 E HA -0.199 4.132 4.350 -0.032 0.000 0.192 224 E C 1.991 178.494 176.600 -0.162 0.000 0.984 224 E CA 1.340 57.666 56.400 -0.123 0.000 0.806 224 E CB -0.803 28.912 29.700 0.026 0.000 0.750 224 E HN 0.637 nan 8.360 nan 0.000 0.458 225 N N 0.510 119.130 118.700 -0.133 0.000 2.166 225 N HA -0.137 4.584 4.740 -0.032 0.000 0.186 225 N C 1.646 177.045 175.510 -0.186 0.000 1.019 225 N CA 0.551 53.524 53.050 -0.127 0.000 0.856 225 N CB 0.087 38.514 38.487 -0.100 0.000 0.993 225 N HN 0.057 nan 8.380 nan 0.000 0.426 226 E N 0.694 120.704 120.200 -0.316 0.000 2.106 226 E HA -0.077 4.254 4.350 -0.032 0.000 0.192 226 E C 1.958 178.381 176.600 -0.296 0.000 0.984 226 E CA 0.692 56.804 56.400 -0.480 0.000 0.806 226 E CB -0.055 28.981 29.700 -1.108 0.000 0.750 226 E HN 0.359 nan 8.360 nan 0.000 0.458 227 M N 0.013 119.466 119.600 -0.245 0.000 2.159 227 M HA -0.074 4.387 4.480 -0.032 0.000 0.263 227 M C 2.228 178.512 176.300 -0.026 0.000 1.063 227 M CA 1.128 56.398 55.300 -0.049 0.000 1.110 227 M CB -1.052 31.404 32.600 -0.240 0.000 1.374 227 M HN 0.029 nan 8.290 nan 0.000 0.411 228 A N -0.491 122.287 122.820 -0.071 0.000 1.930 228 A HA -0.113 4.188 4.320 -0.032 0.000 0.217 228 A C 2.289 179.860 177.584 -0.021 0.000 1.175 228 A CA 2.057 54.070 52.037 -0.040 0.000 0.627 228 A CB -1.011 17.960 19.000 -0.048 0.000 0.815 228 A HN 0.460 nan 8.150 nan 0.000 0.443 229 T N 0.411 114.946 114.554 -0.031 0.000 2.708 229 T HA -0.053 4.278 4.350 -0.032 0.000 0.266 229 T C 2.194 176.916 174.700 0.036 0.000 1.037 229 T CA 1.623 63.718 62.100 -0.008 0.000 1.146 229 T CB -0.432 68.417 68.868 -0.031 0.000 0.865 229 T HN 0.586 nan 8.240 nan 0.000 0.435 230 A N 1.079 123.949 122.820 0.084 0.000 2.019 230 A HA 0.230 4.531 4.320 -0.032 0.000 0.219 230 A C 2.481 180.102 177.584 0.062 0.000 1.164 230 A CA 1.633 53.743 52.037 0.122 0.000 0.644 230 A CB -0.741 18.387 19.000 0.213 0.000 0.805 230 A HN 0.509 nan 8.150 nan 0.000 0.449 231 A N -0.289 122.552 122.820 0.036 0.000 2.072 231 A HA 0.129 4.430 4.320 -0.032 0.000 0.216 231 A C 2.173 179.764 177.584 0.011 0.000 1.156 231 A CA 1.636 53.683 52.037 0.016 0.000 0.701 231 A CB -0.375 18.627 19.000 0.004 0.000 0.816 231 A HN 0.936 nan 8.150 nan 0.000 0.458 232 S N -2.026 113.681 115.700 0.012 0.000 2.539 232 S HA 0.376 4.827 4.470 -0.032 0.000 0.221 232 S C 0.422 175.029 174.600 0.011 0.000 0.987 232 S CA 0.507 58.711 58.200 0.007 0.000 0.929 232 S CB -0.112 63.089 63.200 0.000 0.000 0.832 232 S HN 0.610 nan 8.310 nan 0.000 0.492 233 S N 0.595 116.307 115.700 0.020 0.000 2.596 233 S HA 0.547 4.998 4.470 -0.032 0.000 0.270 233 S C 0.189 174.810 174.600 0.035 0.000 1.155 233 S CA 0.092 58.306 58.200 0.023 0.000 0.827 233 S CB 1.339 64.551 63.200 0.019 0.000 1.130 233 S HN 0.452 nan 8.310 nan 0.000 0.467 234 S N 1.084 116.804 115.700 0.034 0.000 2.557 234 S HA 0.097 4.548 4.470 -0.032 0.000 0.223 234 S C 1.507 176.138 174.600 0.052 0.000 0.969 234 S CA 0.577 58.803 58.200 0.044 0.000 0.927 234 S CB -0.325 62.897 63.200 0.037 0.000 0.806 234 S HN 1.017 nan 8.310 nan 0.000 0.489 235 S N 1.385 117.113 115.700 0.047 0.000 2.474 235 S HA 0.086 4.537 4.470 -0.032 0.000 0.235 235 S C 1.367 176.004 174.600 0.061 0.000 0.997 235 S CA 0.265 58.490 58.200 0.042 0.000 0.949 235 S CB -0.493 62.722 63.200 0.025 0.000 0.766 235 S HN 0.381 nan 8.310 nan 0.000 0.517 236 L N 1.490 122.772 121.223 0.099 0.000 2.558 236 L HA 0.391 4.712 4.340 -0.032 0.000 0.225 236 L C 0.785 177.755 176.870 0.167 0.000 1.128 236 L CA 0.344 55.280 54.840 0.160 0.000 0.868 236 L CB -1.079 41.140 42.059 0.267 0.000 1.006 236 L HN 0.390 nan 8.230 nan 0.000 0.454 237 E N 0.550 120.822 120.200 0.120 0.000 2.354 237 E HA 0.233 4.564 4.350 -0.032 0.000 0.269 237 E C -0.059 176.603 176.600 0.104 0.000 1.036 237 E CA -0.068 56.399 56.400 0.111 0.000 0.876 237 E CB 0.997 30.749 29.700 0.087 0.000 1.009 237 E HN -0.054 nan 8.360 nan 0.000 0.416 238 K N 1.012 121.479 120.400 0.113 0.000 2.482 238 K HA 0.461 4.761 4.320 -0.032 0.000 0.257 238 K C -0.891 175.777 176.600 0.113 0.000 0.969 238 K CA -0.791 55.560 56.287 0.108 0.000 0.842 238 K CB 2.282 34.857 32.500 0.125 0.000 1.359 238 K HN 0.325 nan 8.250 nan 0.000 0.441 239 S N 0.676 116.439 115.700 0.104 0.000 2.549 239 S HA 0.546 4.997 4.470 -0.032 0.000 0.297 239 S C -1.337 173.353 174.600 0.149 0.000 1.115 239 S CA -0.631 57.631 58.200 0.103 0.000 1.059 239 S CB 0.832 64.066 63.200 0.058 0.000 1.046 239 S HN 0.524 nan 8.310 nan 0.000 0.506 240 Y N 1.307 121.606 120.300 -0.002 0.000 2.433 240 Y HA 0.403 4.938 4.550 -0.026 0.000 0.337 240 Y C -0.745 175.140 175.900 -0.025 0.000 1.026 240 Y CA -0.622 57.472 58.100 -0.009 0.000 1.037 240 Y CB 1.268 39.722 38.460 -0.008 0.000 1.245 240 Y HN 0.692 nan 8.280 nan 0.000 0.443 241 E N 5.902 125.745 120.200 -0.595 0.000 2.115 241 E HA 0.335 4.666 4.350 -0.032 0.000 0.282 241 E C -1.295 175.071 176.600 -0.389 0.000 0.987 241 E CA -0.697 55.485 56.400 -0.364 0.000 0.797 241 E CB 0.707 30.240 29.700 -0.279 0.000 1.086 241 E HN 0.602 nan 8.360 nan 0.000 0.397 242 L N 6.242 127.414 121.223 -0.086 0.000 2.472 242 L HA 0.186 4.507 4.340 -0.032 0.000 0.260 242 L C -1.441 175.426 176.870 -0.006 0.000 1.209 242 L CA -1.996 52.874 54.840 0.050 0.000 0.817 242 L CB 0.037 42.143 42.059 0.078 0.000 1.106 242 L HN 0.600 nan 8.230 nan 0.000 0.479 243 P HA -0.147 nan 4.420 nan 0.000 0.218 243 P C 0.611 177.909 177.300 -0.002 0.000 1.148 243 P CA 1.126 64.234 63.100 0.013 0.000 0.822 243 P CB 0.114 31.836 31.700 0.037 0.000 0.784 244 D N -1.917 118.483 120.400 0.001 0.000 2.349 244 D HA 0.058 4.679 4.640 -0.032 0.000 0.224 244 D C 1.442 177.731 176.300 -0.018 0.000 1.029 244 D CA 0.766 54.761 54.000 -0.009 0.000 0.879 244 D CB -0.712 40.084 40.800 -0.008 0.000 0.906 244 D HN 0.263 nan 8.370 nan 0.000 0.528 245 G N 0.046 108.829 108.800 -0.028 0.000 2.232 245 G HA2 -0.297 3.644 3.960 -0.032 0.000 0.226 245 G HA3 -0.297 3.644 3.960 -0.032 0.000 0.226 245 G C 0.120 174.997 174.900 -0.038 0.000 0.996 245 G CA 0.096 45.174 45.100 -0.037 0.000 0.626 245 G HN 0.599 nan 8.290 nan 0.000 0.509 246 Q N 0.989 120.769 119.800 -0.032 0.000 2.300 246 Q HA 0.426 4.747 4.340 -0.032 0.000 0.280 246 Q C -0.074 175.901 176.000 -0.042 0.000 1.033 246 Q CA 0.032 55.815 55.803 -0.033 0.000 0.903 246 Q CB 0.739 29.454 28.738 -0.039 0.000 1.195 246 Q HN 0.277 nan 8.270 nan 0.000 0.386 247 V N 7.056 126.950 119.914 -0.034 0.000 2.383 247 V HA 0.351 4.452 4.120 -0.032 0.000 0.275 247 V C 0.241 176.320 176.094 -0.025 0.000 1.036 247 V CA -0.442 61.842 62.300 -0.027 0.000 0.889 247 V CB 0.711 32.526 31.823 -0.015 0.000 0.985 247 V HN 0.712 nan 8.190 nan 0.000 0.459 248 I N 1.646 122.189 120.570 -0.044 0.000 2.863 248 I HA 0.763 4.914 4.170 -0.032 0.000 0.311 248 I C -0.065 176.077 176.117 0.042 0.000 1.026 248 I CA -0.397 60.829 61.300 -0.123 0.000 1.077 248 I CB 2.376 39.998 38.000 -0.630 0.000 1.262 248 I HN 0.389 nan 8.210 nan 0.000 0.461 249 T N 4.735 119.391 114.554 0.170 0.000 2.795 249 T HA 0.666 4.997 4.350 -0.032 0.000 0.282 249 T C -0.359 174.474 174.700 0.221 0.000 0.980 249 T CA -0.144 62.068 62.100 0.188 0.000 1.012 249 T CB 1.070 70.045 68.868 0.179 0.000 0.936 249 T HN 0.368 nan 8.240 nan 0.000 0.457 250 I N 2.416 123.077 120.570 0.152 0.000 2.389 250 I HA 0.572 4.723 4.170 -0.032 0.000 0.288 250 I C 0.905 177.079 176.117 0.096 0.000 0.999 250 I CA -0.330 61.041 61.300 0.120 0.000 1.129 250 I CB 1.685 39.736 38.000 0.086 0.000 1.288 250 I HN 0.776 nan 8.210 nan 0.000 0.444 251 G N 3.641 112.474 108.800 0.055 0.000 3.374 251 G HA2 0.051 3.992 3.960 -0.032 0.000 0.200 251 G HA3 0.051 3.992 3.960 -0.032 0.000 0.200 251 G C 0.823 175.700 174.900 -0.037 0.000 1.801 251 G CA 0.086 45.211 45.100 0.043 0.000 0.842 251 G HN 0.618 nan 8.290 nan 0.000 0.688 252 N N 0.974 119.579 118.700 -0.159 0.000 2.519 252 N HA -0.046 4.675 4.740 -0.032 0.000 0.186 252 N C 1.436 176.491 175.510 -0.758 0.000 1.062 252 N CA 1.498 54.186 53.050 -0.605 0.000 0.910 252 N CB -0.328 37.892 38.487 -0.445 0.000 0.958 252 N HN 0.497 nan 8.380 nan 0.000 0.445 253 E N 0.731 120.719 120.200 -0.353 0.000 2.160 253 E HA -0.101 4.230 4.350 -0.032 0.000 0.195 253 E C 1.882 178.344 176.600 -0.230 0.000 0.991 253 E CA 0.988 57.231 56.400 -0.262 0.000 0.810 253 E CB -0.151 29.458 29.700 -0.151 0.000 0.742 253 E HN 0.440 nan 8.360 nan 0.000 0.466 254 R N -0.226 120.164 120.500 -0.183 0.000 2.096 254 R HA -0.177 4.144 4.340 -0.032 0.000 0.240 254 R C 2.036 178.232 176.300 -0.174 0.000 1.139 254 R CA 1.947 58.017 56.100 -0.051 0.000 0.952 254 R CB -0.420 29.989 30.300 0.181 0.000 0.854 254 R HN 0.413 nan 8.270 nan 0.000 0.436 255 F N -1.771 118.001 119.950 -0.296 0.000 2.717 255 F HA 0.354 4.864 4.527 -0.029 0.000 0.297 255 F C 1.817 177.626 175.800 0.015 0.000 1.113 255 F CA -0.481 57.294 58.000 -0.374 0.000 1.319 255 F CB -0.130 38.472 39.000 -0.663 0.000 1.097 255 F HN -0.306 nan 8.300 nan 0.000 0.595 256 R N 0.365 120.767 120.500 -0.163 0.000 2.115 256 R HA -0.118 4.203 4.340 -0.032 0.000 0.230 256 R C 2.353 178.831 176.300 0.297 0.000 1.111 256 R CA 1.360 57.591 56.100 0.219 0.000 0.976 256 R CB -0.996 29.333 30.300 0.048 0.000 0.870 256 R HN 0.574 nan 8.270 nan 0.000 0.445 257 C N 1.728 121.099 119.300 0.119 0.000 2.455 257 C HA -0.022 4.419 4.460 -0.032 0.000 0.281 257 C C -0.528 174.505 174.990 0.072 0.000 1.237 257 C CA 0.739 59.871 59.018 0.190 0.000 1.726 257 C CB -1.040 26.737 27.740 0.062 0.000 2.068 257 C HN 0.273 nan 8.230 nan 0.000 0.466 258 P HA -0.031 nan 4.420 nan 0.000 0.229 258 P C 1.137 178.331 177.300 -0.176 0.000 1.160 258 P CA 1.462 64.329 63.100 -0.388 0.000 0.777 258 P CB -0.332 30.792 31.700 -0.960 0.000 0.814 259 E N 0.555 120.703 120.200 -0.086 0.000 2.219 259 E HA -0.156 4.175 4.350 -0.032 0.000 0.198 259 E C 1.637 177.973 176.600 -0.439 0.000 0.998 259 E CA 1.665 57.941 56.400 -0.208 0.000 0.818 259 E CB -1.342 28.136 29.700 -0.371 0.000 0.741 259 E HN 0.108 nan 8.360 nan 0.000 0.477 260 T N 0.731 115.053 114.554 -0.387 0.000 2.778 260 T HA -0.174 4.157 4.350 -0.032 0.000 0.269 260 T C 1.694 176.173 174.700 -0.367 0.000 1.050 260 T CA 1.380 63.208 62.100 -0.453 0.000 1.137 260 T CB -0.257 68.435 68.868 -0.294 0.000 0.860 260 T HN 0.193 nan 8.240 nan 0.000 0.468 261 L N -0.560 120.470 121.223 -0.322 0.000 2.131 261 L HA -0.040 4.281 4.340 -0.032 0.000 0.210 261 L C 2.036 178.570 176.870 -0.561 0.000 1.092 261 L CA 1.372 55.955 54.840 -0.429 0.000 0.759 261 L CB -0.525 41.218 42.059 -0.525 0.000 0.903 261 L HN 0.272 nan 8.230 nan 0.000 0.435 262 F N -0.974 118.798 119.950 -0.296 0.000 2.530 262 F HA 0.060 4.569 4.527 -0.029 0.000 0.292 262 F C 1.097 176.719 175.800 -0.296 0.000 1.109 262 F CA 0.230 58.047 58.000 -0.305 0.000 1.450 262 F CB 0.162 38.885 39.000 -0.461 0.000 1.114 262 F HN 0.005 nan 8.300 nan 0.000 0.560 263 Q N 0.535 120.123 119.800 -0.353 0.000 3.064 263 Q HA 0.202 4.523 4.340 -0.032 0.000 0.258 263 Q C -2.166 173.570 176.000 -0.441 0.000 0.972 263 Q CA -1.584 53.950 55.803 -0.447 0.000 0.761 263 Q CB 1.186 29.448 28.738 -0.794 0.000 1.281 263 Q HN 0.027 nan 8.270 nan 0.000 0.455 264 P HA -0.200 nan 4.420 nan 0.000 0.223 264 P C 1.361 178.591 177.300 -0.116 0.000 1.144 264 P CA 1.230 64.216 63.100 -0.190 0.000 0.783 264 P CB 0.210 31.828 31.700 -0.137 0.000 0.771 265 S N -1.646 114.016 115.700 -0.063 0.000 2.440 265 S HA -0.182 4.269 4.470 -0.032 0.000 0.238 265 S C 1.843 176.517 174.600 0.123 0.000 1.010 265 S CA 0.817 59.034 58.200 0.028 0.000 0.972 265 S CB -1.899 61.337 63.200 0.060 0.000 0.774 265 S HN 0.174 nan 8.310 nan 0.000 0.501 266 F N 1.940 121.767 119.950 -0.206 0.000 2.192 266 F HA -0.031 4.471 4.527 -0.041 0.000 0.301 266 F C 1.867 177.435 175.800 -0.386 0.000 1.079 266 F CA 0.987 58.807 58.000 -0.299 0.000 1.303 266 F CB -0.220 38.489 39.000 -0.484 0.000 1.024 266 F HN 0.364 nan 8.300 nan 0.000 0.494 267 I N -3.388 117.083 120.570 -0.166 0.000 3.856 267 I HA 0.539 4.690 4.170 -0.032 0.000 0.330 267 I C 1.076 177.159 176.117 -0.056 0.000 1.546 267 I CA 0.397 61.610 61.300 -0.145 0.000 1.132 267 I CB 0.375 38.255 38.000 -0.201 0.000 1.157 267 I HN 0.087 nan 8.210 nan 0.000 0.440 268 G N 1.627 110.408 108.800 -0.032 0.000 2.176 268 G HA2 -0.242 3.699 3.960 -0.032 0.000 0.253 268 G HA3 -0.242 3.699 3.960 -0.032 0.000 0.253 268 G C 0.109 174.994 174.900 -0.025 0.000 0.979 268 G CA 0.089 45.179 45.100 -0.017 0.000 0.641 268 G HN 0.413 nan 8.290 nan 0.000 0.530 269 M N 0.465 120.040 119.600 -0.042 0.000 2.216 269 M HA 0.354 4.815 4.480 -0.032 0.000 0.356 269 M C 1.114 177.390 176.300 -0.040 0.000 1.205 269 M CA -0.093 55.179 55.300 -0.046 0.000 1.122 269 M CB 0.915 33.475 32.600 -0.066 0.000 1.571 269 M HN 0.111 nan 8.290 nan 0.000 0.464 270 E N 0.766 120.946 120.200 -0.035 0.000 2.489 270 E HA 0.067 4.398 4.350 -0.032 0.000 0.193 270 E C -0.153 176.426 176.600 -0.035 0.000 1.057 270 E CA -0.092 56.291 56.400 -0.028 0.000 0.866 270 E CB 0.364 30.051 29.700 -0.021 0.000 0.916 270 E HN 0.633 nan 8.360 nan 0.000 0.500 271 S N 1.379 117.050 115.700 -0.048 0.000 2.573 271 S HA 0.250 4.701 4.470 -0.032 0.000 0.277 271 S C 0.329 174.896 174.600 -0.055 0.000 1.346 271 S CA -0.479 57.688 58.200 -0.055 0.000 1.034 271 S CB 1.117 64.276 63.200 -0.069 0.000 0.879 271 S HN 0.275 nan 8.310 nan 0.000 0.528 272 A N 1.819 124.606 122.820 -0.055 0.000 2.425 272 A HA 0.557 4.858 4.320 -0.032 0.000 0.242 272 A C 0.952 178.500 177.584 -0.061 0.000 1.077 272 A CA -0.052 51.950 52.037 -0.059 0.000 0.781 272 A CB -0.402 18.554 19.000 -0.074 0.000 1.020 272 A HN 0.925 nan 8.150 nan 0.000 0.494 273 G N -0.345 108.448 108.800 -0.011 0.000 2.616 273 G HA2 0.384 4.325 3.960 -0.032 0.000 0.268 273 G HA3 0.384 4.325 3.960 -0.032 0.000 0.268 273 G C 1.004 175.918 174.900 0.023 0.000 1.213 273 G CA -0.021 45.096 45.100 0.028 0.000 0.926 273 G HN 1.172 nan 8.290 nan 0.000 0.523 274 I N -1.599 118.916 120.570 -0.091 0.000 2.454 274 I HA -0.158 3.993 4.170 -0.032 0.000 0.254 274 I C 2.252 178.393 176.117 0.039 0.000 1.156 274 I CA 1.599 62.828 61.300 -0.119 0.000 1.433 274 I CB -0.571 37.254 38.000 -0.291 0.000 1.082 274 I HN 0.611 nan 8.210 nan 0.000 0.432 275 H N 1.471 120.515 119.070 -0.043 0.000 2.357 275 H HA -0.112 4.424 4.556 -0.034 0.000 0.301 275 H C 1.842 177.229 175.328 0.099 0.000 1.082 275 H CA 1.885 57.994 56.048 0.101 0.000 1.342 275 H CB -0.902 28.992 29.762 0.220 0.000 1.389 275 H HN 0.580 nan 8.280 nan 0.000 0.511 276 E N 1.089 120.975 120.200 -0.524 0.000 2.107 276 E HA -0.114 4.217 4.350 -0.032 0.000 0.191 276 E C 2.113 178.678 176.600 -0.058 0.000 0.982 276 E CA 1.719 57.927 56.400 -0.320 0.000 0.809 276 E CB 0.117 29.565 29.700 -0.420 0.000 0.756 276 E HN 0.657 nan 8.360 nan 0.000 0.459 277 T N -2.345 112.169 114.554 -0.065 0.000 2.867 277 T HA -0.081 4.250 4.350 -0.032 0.000 0.268 277 T C 1.934 176.622 174.700 -0.020 0.000 1.057 277 T CA 1.461 63.538 62.100 -0.039 0.000 1.136 277 T CB -0.529 68.307 68.868 -0.054 0.000 0.874 277 T HN -0.012 nan 8.240 nan 0.000 0.466 278 T N 0.902 115.463 114.554 0.012 0.000 2.708 278 T HA -0.066 4.265 4.350 -0.032 0.000 0.266 278 T C 1.447 176.160 174.700 0.021 0.000 1.037 278 T CA 1.557 63.670 62.100 0.021 0.000 1.146 278 T CB -0.640 68.270 68.868 0.070 0.000 0.865 278 T HN 0.559 nan 8.240 nan 0.000 0.435 279 Y N 2.285 122.563 120.300 -0.036 0.000 2.145 279 Y HA -0.163 4.367 4.550 -0.033 0.000 0.286 279 Y C 2.094 177.963 175.900 -0.052 0.000 1.145 279 Y CA 1.471 59.559 58.100 -0.020 0.000 1.148 279 Y CB -0.737 37.738 38.460 0.025 0.000 0.981 279 Y HN 0.280 nan 8.280 nan 0.000 0.507 280 N N -0.897 117.753 118.700 -0.084 0.000 2.104 280 N HA -0.238 4.483 4.740 -0.032 0.000 0.190 280 N C 2.072 177.459 175.510 -0.206 0.000 1.024 280 N CA 1.242 54.190 53.050 -0.170 0.000 0.853 280 N CB -0.360 38.091 38.487 -0.060 0.000 1.008 280 N HN 0.316 nan 8.380 nan 0.000 0.424 281 S N 0.985 116.588 115.700 -0.162 0.000 2.356 281 S HA -0.049 4.402 4.470 -0.032 0.000 0.223 281 S C 1.905 176.374 174.600 -0.219 0.000 1.032 281 S CA 0.778 58.874 58.200 -0.172 0.000 1.005 281 S CB -0.249 62.877 63.200 -0.125 0.000 0.867 281 S HN 0.214 nan 8.310 nan 0.000 0.449 282 I N 1.339 121.753 120.570 -0.261 0.000 2.208 282 I HA -0.179 3.972 4.170 -0.032 0.000 0.245 282 I C 2.287 178.225 176.117 -0.298 0.000 1.097 282 I CA 1.094 62.202 61.300 -0.321 0.000 1.363 282 I CB -0.287 37.407 38.000 -0.512 0.000 1.051 282 I HN 0.368 nan 8.210 nan 0.000 0.413 283 M N 0.111 119.493 119.600 -0.364 0.000 2.476 283 M HA -0.105 4.356 4.480 -0.032 0.000 0.262 283 M C 1.889 178.085 176.300 -0.173 0.000 1.079 283 M CA 1.357 56.473 55.300 -0.306 0.000 1.104 283 M CB -0.825 31.501 32.600 -0.458 0.000 1.409 283 M HN 0.180 nan 8.290 nan 0.000 0.467 284 K N -0.535 119.767 120.400 -0.164 0.000 2.432 284 K HA 0.044 4.345 4.320 -0.032 0.000 0.196 284 K C 0.558 177.179 176.600 0.036 0.000 1.038 284 K CA 0.179 56.414 56.287 -0.087 0.000 0.986 284 K CB 0.066 32.451 32.500 -0.191 0.000 0.782 284 K HN 0.318 nan 8.250 nan 0.000 0.485 285 C N 1.588 120.868 119.300 -0.033 0.000 2.382 285 C HA 0.176 4.617 4.460 -0.032 0.000 0.363 285 C C 0.631 175.614 174.990 -0.012 0.000 1.213 285 C CA -1.437 57.598 59.018 0.028 0.000 2.363 285 C CB 0.812 28.524 27.740 -0.047 0.000 2.397 285 C HN 0.392 nan 8.230 nan 0.000 0.573 286 D N 0.748 121.129 120.400 -0.031 0.000 2.586 286 D HA -0.078 4.543 4.640 -0.032 0.000 0.234 286 D C 0.927 177.191 176.300 -0.060 0.000 1.132 286 D CA 0.282 54.244 54.000 -0.065 0.000 0.860 286 D CB 0.324 41.054 40.800 -0.117 0.000 1.159 286 D HN 0.569 nan 8.370 nan 0.000 0.490 287 I N 3.056 123.604 120.570 -0.037 0.000 2.399 287 I HA -0.293 3.858 4.170 -0.032 0.000 0.254 287 I C 1.119 177.231 176.117 -0.009 0.000 1.146 287 I CA 1.306 62.598 61.300 -0.013 0.000 1.412 287 I CB 0.187 38.188 38.000 0.001 0.000 1.076 287 I HN 0.359 nan 8.210 nan 0.000 0.432 288 D N 0.448 120.828 120.400 -0.032 0.000 2.348 288 D HA -0.061 4.560 4.640 -0.032 0.000 0.216 288 D C 1.783 178.066 176.300 -0.028 0.000 0.970 288 D CA 1.307 55.292 54.000 -0.025 0.000 0.889 288 D CB 0.050 40.827 40.800 -0.039 0.000 0.912 288 D HN 0.665 nan 8.370 nan 0.000 0.524 289 I N -3.127 117.405 120.570 -0.064 0.000 4.082 289 I HA 0.225 4.376 4.170 -0.032 0.000 0.337 289 I C 1.731 177.853 176.117 0.007 0.000 1.352 289 I CA -0.297 60.978 61.300 -0.041 0.000 1.097 289 I CB 0.368 38.254 38.000 -0.191 0.000 1.048 289 I HN -0.317 nan 8.210 nan 0.000 0.393 290 R N 1.855 122.358 120.500 0.005 0.000 2.096 290 R HA -0.139 4.181 4.340 -0.032 0.000 0.235 290 R C 2.141 178.524 176.300 0.137 0.000 1.127 290 R CA 1.765 57.868 56.100 0.004 0.000 0.968 290 R CB -0.314 30.011 30.300 0.042 0.000 0.861 290 R HN 0.366 nan 8.270 nan 0.000 0.440 291 K N 0.957 121.464 120.400 0.179 0.000 2.063 291 K HA -0.186 4.115 4.320 -0.032 0.000 0.208 291 K C 1.359 178.067 176.600 0.179 0.000 1.048 291 K CA 2.018 58.433 56.287 0.213 0.000 0.928 291 K CB 0.015 32.594 32.500 0.132 0.000 0.713 291 K HN 0.031 nan 8.250 nan 0.000 0.442 292 D N 0.115 120.592 120.400 0.129 0.000 2.219 292 D HA -0.111 4.510 4.640 -0.032 0.000 0.205 292 D C 1.744 178.103 176.300 0.098 0.000 0.970 292 D CA 0.643 54.713 54.000 0.117 0.000 0.851 292 D CB 0.024 40.904 40.800 0.134 0.000 0.943 292 D HN 0.118 nan 8.370 nan 0.000 0.488 293 L N -0.119 121.139 121.223 0.058 0.000 2.027 293 L HA -0.135 4.186 4.340 -0.032 0.000 0.206 293 L C 2.074 178.949 176.870 0.010 0.000 1.074 293 L CA 1.356 56.188 54.840 -0.013 0.000 0.745 293 L CB -1.120 40.861 42.059 -0.129 0.000 0.898 293 L HN 0.080 nan 8.230 nan 0.000 0.433 294 Y N -0.475 119.858 120.300 0.054 0.000 2.274 294 Y HA -0.126 4.405 4.550 -0.032 0.000 0.290 294 Y C 2.369 178.302 175.900 0.054 0.000 1.145 294 Y CA 1.062 59.198 58.100 0.059 0.000 1.203 294 Y CB -0.681 37.817 38.460 0.063 0.000 0.984 294 Y HN 0.166 nan 8.280 nan 0.000 0.533 295 A N -0.789 122.156 122.820 0.209 0.000 2.238 295 A HA 0.030 4.330 4.320 -0.032 0.000 0.208 295 A C 0.723 178.366 177.584 0.099 0.000 1.177 295 A CA 0.575 52.691 52.037 0.133 0.000 0.804 295 A CB -0.259 18.805 19.000 0.107 0.000 0.823 295 A HN 0.374 nan 8.150 nan 0.000 0.482 296 N N 0.814 119.569 118.700 0.092 0.000 2.664 296 N HA 0.093 4.814 4.740 -0.032 0.000 0.287 296 N C -1.541 174.002 175.510 0.055 0.000 1.869 296 N CA -0.175 52.915 53.050 0.065 0.000 0.832 296 N CB 0.354 38.874 38.487 0.056 0.000 1.293 296 N HN 0.275 nan 8.380 nan 0.000 0.498 297 N N 0.387 119.127 118.700 0.067 0.000 2.415 297 N HA 0.193 4.914 4.740 -0.032 0.000 0.246 297 N C -0.503 175.039 175.510 0.053 0.000 1.078 297 N CA -0.008 53.077 53.050 0.059 0.000 0.942 297 N CB 1.386 39.923 38.487 0.084 0.000 1.140 297 N HN -0.014 nan 8.380 nan 0.000 0.501 298 V N 3.668 123.605 119.914 0.039 0.000 2.394 298 V HA 0.327 4.428 4.120 -0.032 0.000 0.282 298 V C 0.268 176.383 176.094 0.035 0.000 1.031 298 V CA -0.555 61.767 62.300 0.036 0.000 0.881 298 V CB 1.174 33.012 31.823 0.026 0.000 0.982 298 V HN 0.622 nan 8.190 nan 0.000 0.451 299 M N 4.787 124.411 119.600 0.040 0.000 2.209 299 M HA 0.516 4.977 4.480 -0.032 0.000 0.355 299 M C -0.007 176.312 176.300 0.032 0.000 1.171 299 M CA 0.089 55.413 55.300 0.040 0.000 1.069 299 M CB 1.677 34.308 32.600 0.051 0.000 1.622 299 M HN 0.813 nan 8.290 nan 0.000 0.459 300 S N 1.845 117.563 115.700 0.029 0.000 2.595 300 S HA 0.996 5.447 4.470 -0.032 0.000 0.281 300 S C -0.354 174.261 174.600 0.025 0.000 1.117 300 S CA -0.241 57.975 58.200 0.027 0.000 0.873 300 S CB 2.141 65.360 63.200 0.032 0.000 1.108 300 S HN 1.267 nan 8.310 nan 0.000 0.477 301 G N 0.136 108.947 108.800 0.018 0.000 2.619 301 G HA2 0.321 4.262 3.960 -0.032 0.000 0.686 301 G HA3 0.321 4.262 3.960 -0.032 0.000 0.686 301 G C 0.633 175.520 174.900 -0.022 0.000 1.256 301 G CA -0.108 44.999 45.100 0.011 0.000 0.826 301 G HN 1.700 nan 8.290 nan 0.000 0.619 302 G N -0.969 107.809 108.800 -0.036 0.000 2.422 302 G HA2 0.038 3.979 3.960 -0.032 0.000 0.218 302 G HA3 0.038 3.979 3.960 -0.032 0.000 0.218 302 G C 1.714 176.549 174.900 -0.108 0.000 1.146 302 G CA 2.305 47.356 45.100 -0.081 0.000 0.769 302 G HN 1.317 nan 8.290 nan 0.000 0.547 303 T N 0.711 115.237 114.554 -0.046 0.000 3.118 303 T HA -0.019 4.311 4.350 -0.032 0.000 0.260 303 T C 2.437 177.190 174.700 0.088 0.000 1.139 303 T CA 1.508 63.615 62.100 0.012 0.000 1.085 303 T CB -0.204 68.705 68.868 0.068 0.000 0.934 303 T HN 0.546 nan 8.240 nan 0.000 0.518 304 T N -0.681 113.896 114.554 0.038 0.000 3.169 304 T HA 0.176 4.507 4.350 -0.032 0.000 0.250 304 T C 1.593 176.322 174.700 0.048 0.000 1.111 304 T CA -0.059 62.089 62.100 0.080 0.000 1.010 304 T CB -0.279 68.621 68.868 0.053 0.000 0.984 304 T HN 0.068 nan 8.240 nan 0.000 0.537 305 M N 0.668 120.221 119.600 -0.077 0.000 2.595 305 M HA 0.261 4.722 4.480 -0.032 0.000 0.248 305 M C -0.398 175.845 176.300 -0.095 0.000 1.119 305 M CA -0.279 54.951 55.300 -0.116 0.000 1.079 305 M CB -1.012 31.474 32.600 -0.190 0.000 1.472 305 M HN 0.315 nan 8.290 nan 0.000 0.501 306 Y N 1.755 122.092 120.300 0.061 0.000 2.717 306 Y HA 0.051 4.577 4.550 -0.039 0.000 0.330 306 Y C -1.664 174.303 175.900 0.112 0.000 1.217 306 Y CA -1.762 56.398 58.100 0.099 0.000 1.506 306 Y CB -0.790 37.742 38.460 0.121 0.000 1.268 306 Y HN 0.102 nan 8.280 nan 0.000 0.561 307 P HA 0.047 nan 4.420 nan 0.000 0.264 307 P C 0.826 178.271 177.300 0.242 0.000 1.183 307 P CA 1.573 64.791 63.100 0.197 0.000 0.763 307 P CB 0.594 32.390 31.700 0.161 0.000 0.807 308 G N 2.790 111.688 108.800 0.164 0.000 2.217 308 G HA2 -0.339 3.602 3.960 -0.032 0.000 0.246 308 G HA3 -0.339 3.602 3.960 -0.032 0.000 0.246 308 G C 0.929 175.911 174.900 0.137 0.000 0.990 308 G CA 0.221 45.407 45.100 0.145 0.000 0.627 308 G HN 0.560 nan 8.290 nan 0.000 0.522 309 I N 1.077 121.760 120.570 0.189 0.000 2.315 309 I HA 0.120 4.271 4.170 -0.032 0.000 0.248 309 I C 2.878 179.103 176.117 0.179 0.000 1.117 309 I CA 2.121 63.555 61.300 0.224 0.000 1.404 309 I CB -0.194 37.974 38.000 0.281 0.000 1.071 309 I HN 0.370 nan 8.210 nan 0.000 0.419 310 A N 0.247 123.146 122.820 0.131 0.000 1.873 310 A HA -0.230 4.071 4.320 -0.032 0.000 0.215 310 A C 1.926 179.559 177.584 0.083 0.000 1.186 310 A CA 2.013 54.112 52.037 0.104 0.000 0.616 310 A CB -0.686 18.362 19.000 0.080 0.000 0.823 310 A HN 0.424 nan 8.150 nan 0.000 0.442 311 D N -0.861 119.575 120.400 0.060 0.000 2.144 311 D HA -0.122 4.499 4.640 -0.032 0.000 0.199 311 D C 2.101 178.403 176.300 0.004 0.000 0.984 311 D CA 1.294 55.312 54.000 0.030 0.000 0.834 311 D CB -0.221 40.590 40.800 0.019 0.000 0.955 311 D HN 0.336 nan 8.370 nan 0.000 0.465 312 R N 0.275 120.766 120.500 -0.014 0.000 2.066 312 R HA 0.008 4.329 4.340 -0.032 0.000 0.232 312 R C 2.124 178.395 176.300 -0.049 0.000 1.131 312 R CA 1.005 57.026 56.100 -0.130 0.000 0.955 312 R CB -0.450 29.661 30.300 -0.315 0.000 0.851 312 R HN 0.051 nan 8.270 nan 0.000 0.432 313 M N 0.289 119.960 119.600 0.118 0.000 2.108 313 M HA -0.173 4.288 4.480 -0.032 0.000 0.261 313 M C 2.180 178.561 176.300 0.134 0.000 1.066 313 M CA 1.815 57.239 55.300 0.206 0.000 1.107 313 M CB -0.857 31.877 32.600 0.223 0.000 1.356 313 M HN 0.232 nan 8.290 nan 0.000 0.406 314 Q N 0.893 120.747 119.800 0.090 0.000 2.061 314 Q HA -0.206 4.115 4.340 -0.032 0.000 0.204 314 Q C 1.953 177.981 176.000 0.047 0.000 0.984 314 Q CA 2.232 58.077 55.803 0.070 0.000 0.846 314 Q CB -0.258 28.510 28.738 0.050 0.000 0.902 314 Q HN 0.454 nan 8.270 nan 0.000 0.421 315 K N -0.590 119.820 120.400 0.016 0.000 2.026 315 K HA -0.179 4.122 4.320 -0.032 0.000 0.208 315 K C 1.872 178.476 176.600 0.007 0.000 1.048 315 K CA 1.547 57.829 56.287 -0.008 0.000 0.929 315 K CB -0.020 32.451 32.500 -0.047 0.000 0.713 315 K HN 0.185 nan 8.250 nan 0.000 0.439 316 E N 0.693 120.908 120.200 0.025 0.000 2.072 316 E HA -0.139 4.192 4.350 -0.032 0.000 0.191 316 E C 2.125 178.806 176.600 0.135 0.000 0.985 316 E CA 1.031 57.485 56.400 0.089 0.000 0.801 316 E CB -0.134 29.641 29.700 0.125 0.000 0.750 316 E HN 0.434 nan 8.360 nan 0.000 0.452 317 I N 1.067 121.728 120.570 0.152 0.000 2.315 317 I HA -0.215 3.936 4.170 -0.032 0.000 0.248 317 I C 2.277 178.439 176.117 0.076 0.000 1.117 317 I CA 1.100 62.498 61.300 0.164 0.000 1.404 317 I CB -0.356 37.783 38.000 0.232 0.000 1.071 317 I HN 0.044 nan 8.210 nan 0.000 0.419 318 T N 0.850 115.425 114.554 0.037 0.000 2.720 318 T HA -0.206 4.125 4.350 -0.032 0.000 0.268 318 T C 2.027 176.703 174.700 -0.040 0.000 1.037 318 T CA 1.558 63.646 62.100 -0.020 0.000 1.144 318 T CB -0.298 68.562 68.868 -0.013 0.000 0.864 318 T HN 0.497 nan 8.240 nan 0.000 0.444 319 A N 0.697 123.503 122.820 -0.024 0.000 1.969 319 A HA 0.082 4.383 4.320 -0.032 0.000 0.218 319 A C 2.211 179.741 177.584 -0.089 0.000 1.169 319 A CA 1.072 53.084 52.037 -0.042 0.000 0.635 319 A CB -0.584 18.405 19.000 -0.019 0.000 0.810 319 A HN 0.497 nan 8.150 nan 0.000 0.445 320 L N -1.161 119.983 121.223 -0.131 0.000 2.307 320 L HA 0.173 4.494 4.340 -0.032 0.000 0.211 320 L C 1.567 178.267 176.870 -0.283 0.000 1.099 320 L CA 0.226 54.866 54.840 -0.334 0.000 0.816 320 L CB -0.335 41.374 42.059 -0.584 0.000 0.952 320 L HN 0.375 nan 8.230 nan 0.000 0.455 321 A N 0.092 122.841 122.820 -0.118 0.000 2.287 321 A HA 0.501 4.802 4.320 -0.032 0.000 0.273 321 A C -2.210 175.311 177.584 -0.105 0.000 1.091 321 A CA -1.202 50.778 52.037 -0.095 0.000 0.817 321 A CB -0.381 18.363 19.000 -0.427 0.000 1.069 321 A HN -0.068 nan 8.150 nan 0.000 0.492 322 P HA 0.067 nan 4.420 nan 0.000 0.267 322 P C 0.760 178.005 177.300 -0.092 0.000 1.200 322 P CA 0.376 63.441 63.100 -0.059 0.000 0.772 322 P CB 0.651 32.335 31.700 -0.026 0.000 0.855 323 S N -0.361 115.304 115.700 -0.059 0.000 2.561 323 S HA -0.082 4.369 4.470 -0.032 0.000 0.225 323 S C 1.206 175.775 174.600 -0.053 0.000 0.977 323 S CA 1.097 59.264 58.200 -0.056 0.000 0.926 323 S CB -1.174 62.004 63.200 -0.037 0.000 0.769 323 S HN 0.572 nan 8.310 nan 0.000 0.533 324 T N -1.615 112.908 114.554 -0.051 0.000 3.086 324 T HA 0.390 4.721 4.350 -0.032 0.000 0.250 324 T C 0.311 174.979 174.700 -0.054 0.000 1.074 324 T CA -0.453 61.623 62.100 -0.040 0.000 0.988 324 T CB -0.377 68.477 68.868 -0.022 0.000 0.988 324 T HN 0.261 nan 8.240 nan 0.000 0.530 325 M N 2.585 122.123 119.600 -0.104 0.000 2.228 325 M HA 0.385 4.846 4.480 -0.032 0.000 0.351 325 M C -0.054 176.187 176.300 -0.099 0.000 1.233 325 M CA -0.593 54.620 55.300 -0.145 0.000 1.129 325 M CB 0.634 33.005 32.600 -0.380 0.000 1.604 325 M HN -0.060 nan 8.290 nan 0.000 0.457 326 K N 4.586 124.964 120.400 -0.036 0.000 2.285 326 K HA 0.496 4.797 4.320 -0.032 0.000 0.286 326 K C -1.482 175.136 176.600 0.031 0.000 1.072 326 K CA 0.180 56.468 56.287 0.002 0.000 0.913 326 K CB 0.085 32.602 32.500 0.027 0.000 1.067 326 K HN 0.688 nan 8.250 nan 0.000 0.479 327 I N 4.105 124.692 120.570 0.027 0.000 2.404 327 I HA 0.348 4.499 4.170 -0.032 0.000 0.293 327 I C -0.476 175.688 176.117 0.078 0.000 0.992 327 I CA -0.617 60.730 61.300 0.078 0.000 1.149 327 I CB 1.744 39.777 38.000 0.055 0.000 1.315 327 I HN 0.466 nan 8.210 nan 0.000 0.446 328 K N 6.873 127.332 120.400 0.099 0.000 2.507 328 K HA 0.551 4.852 4.320 -0.032 0.000 0.251 328 K C -1.594 175.058 176.600 0.085 0.000 0.943 328 K CA -0.597 55.737 56.287 0.079 0.000 0.794 328 K CB 1.415 33.955 32.500 0.067 0.000 1.188 328 K HN 0.385 nan 8.250 nan 0.000 0.428 329 I N 5.592 126.207 120.570 0.076 0.000 2.336 329 I HA 0.339 4.490 4.170 -0.032 0.000 0.292 329 I C -0.223 175.930 176.117 0.062 0.000 0.991 329 I CA -0.851 60.495 61.300 0.076 0.000 1.227 329 I CB 1.013 39.063 38.000 0.084 0.000 1.366 329 I HN 0.569 nan 8.210 nan 0.000 0.466 330 I N 5.463 126.067 120.570 0.057 0.000 2.355 330 I HA 0.517 4.668 4.170 -0.032 0.000 0.288 330 I C 0.263 176.408 176.117 0.046 0.000 0.999 330 I CA -0.088 61.241 61.300 0.047 0.000 1.163 330 I CB 1.756 39.782 38.000 0.043 0.000 1.316 330 I HN 0.683 nan 8.210 nan 0.000 0.454 331 A N 7.726 130.572 122.820 0.043 0.000 2.893 331 A HA 0.706 5.007 4.320 -0.032 0.000 0.333 331 A C -2.588 175.014 177.584 0.030 0.000 1.152 331 A CA -1.331 50.730 52.037 0.040 0.000 0.782 331 A CB -0.317 18.713 19.000 0.049 0.000 1.108 331 A HN 0.386 nan 8.150 nan 0.000 0.469 332 P HA 0.205 nan 4.420 nan 0.000 0.268 332 P C -1.979 175.326 177.300 0.007 0.000 1.205 332 P CA -1.059 62.054 63.100 0.022 0.000 0.771 332 P CB 0.545 32.262 31.700 0.028 0.000 0.858 333 P HA -0.176 nan 4.420 nan 0.000 0.218 333 P C 0.979 178.253 177.300 -0.044 0.000 1.148 333 P CA 1.427 64.517 63.100 -0.016 0.000 0.822 333 P CB -0.136 31.559 31.700 -0.008 0.000 0.784 334 E N 1.034 121.218 120.200 -0.026 0.000 2.403 334 E HA -0.091 4.240 4.350 -0.032 0.000 0.187 334 E C 1.386 177.951 176.600 -0.057 0.000 1.073 334 E CA 0.023 56.396 56.400 -0.045 0.000 0.888 334 E CB -0.659 29.065 29.700 0.040 0.000 1.035 334 E HN 0.376 nan 8.360 nan 0.000 0.471 335 R N 1.128 121.596 120.500 -0.053 0.000 2.285 335 R HA 0.004 4.325 4.340 -0.032 0.000 0.213 335 R C 1.510 177.787 176.300 -0.040 0.000 1.068 335 R CA 0.611 56.699 56.100 -0.021 0.000 1.004 335 R CB -0.379 29.917 30.300 -0.005 0.000 0.873 335 R HN -0.007 nan 8.270 nan 0.000 0.467 336 K N 0.117 120.424 120.400 -0.155 0.000 2.211 336 K HA -0.128 4.173 4.320 -0.032 0.000 0.204 336 K C 0.383 176.991 176.600 0.013 0.000 1.047 336 K CA 1.289 57.463 56.287 -0.189 0.000 0.935 336 K CB 0.013 32.227 32.500 -0.477 0.000 0.728 336 K HN 0.288 nan 8.250 nan 0.000 0.452 337 Y N -0.731 119.593 120.300 0.040 0.000 2.612 337 Y HA 0.250 4.780 4.550 -0.033 0.000 0.250 337 Y C 1.629 177.620 175.900 0.151 0.000 1.175 337 Y CA -0.894 57.260 58.100 0.090 0.000 1.205 337 Y CB 0.057 38.548 38.460 0.052 0.000 1.201 337 Y HN -0.102 nan 8.280 nan 0.000 0.532 338 S N -0.172 115.659 115.700 0.218 0.000 2.370 338 S HA -0.153 4.298 4.470 -0.032 0.000 0.226 338 S C 2.232 176.919 174.600 0.144 0.000 1.033 338 S CA 1.563 59.858 58.200 0.158 0.000 1.011 338 S CB -0.377 62.875 63.200 0.087 0.000 0.852 338 S HN 0.268 nan 8.310 nan 0.000 0.457 339 V N 0.117 120.115 119.914 0.141 0.000 2.255 339 V HA -0.208 3.893 4.120 -0.032 0.000 0.247 339 V C 1.856 178.011 176.094 0.101 0.000 1.051 339 V CA 1.906 64.261 62.300 0.093 0.000 1.018 339 V CB -0.689 31.190 31.823 0.093 0.000 0.641 339 V HN 0.698 nan 8.190 nan 0.000 0.445 340 W N 0.451 121.774 121.300 0.038 0.000 2.338 340 W HA -0.191 4.449 4.660 -0.033 0.000 0.304 340 W C 2.233 178.758 176.519 0.010 0.000 1.212 340 W CA 1.908 59.258 57.345 0.009 0.000 1.264 340 W CB -0.184 29.261 29.460 -0.025 0.000 1.142 340 W HN 0.191 nan 8.180 nan 0.000 0.512 341 I N 0.411 121.183 120.570 0.336 0.000 2.286 341 I HA -0.204 3.947 4.170 -0.032 0.000 0.248 341 I C 2.663 178.754 176.117 -0.043 0.000 1.115 341 I CA 1.494 62.919 61.300 0.207 0.000 1.392 341 I CB -1.261 36.902 38.000 0.271 0.000 1.065 341 I HN 0.170 nan 8.210 nan 0.000 0.418 342 G N 0.561 109.344 108.800 -0.028 0.000 2.418 342 G HA2 -0.198 3.743 3.960 -0.032 0.000 0.217 342 G HA3 -0.198 3.743 3.960 -0.032 0.000 0.217 342 G C 1.733 176.536 174.900 -0.162 0.000 1.158 342 G CA 0.846 45.918 45.100 -0.048 0.000 0.771 342 G HN 0.497 nan 8.290 nan 0.000 0.545 343 G N 0.265 108.900 108.800 -0.274 0.000 2.422 343 G HA2 -0.175 3.766 3.960 -0.032 0.000 0.218 343 G HA3 -0.175 3.766 3.960 -0.032 0.000 0.218 343 G C 2.073 176.670 174.900 -0.505 0.000 1.146 343 G CA 1.535 46.401 45.100 -0.390 0.000 0.769 343 G HN 0.502 nan 8.290 nan 0.000 0.547 344 S N 0.119 115.428 115.700 -0.652 0.000 2.368 344 S HA -0.065 4.386 4.470 -0.032 0.000 0.225 344 S C 2.398 176.826 174.600 -0.286 0.000 1.030 344 S CA 1.132 59.002 58.200 -0.551 0.000 0.999 344 S CB -0.263 62.563 63.200 -0.622 0.000 0.844 344 S HN 0.381 nan 8.310 nan 0.000 0.459 345 I N 0.812 121.242 120.570 -0.232 0.000 2.163 345 I HA -0.130 4.021 4.170 -0.032 0.000 0.240 345 I C 2.381 178.342 176.117 -0.260 0.000 1.081 345 I CA 0.933 62.129 61.300 -0.172 0.000 1.353 345 I CB -0.465 37.467 38.000 -0.113 0.000 1.054 345 I HN 0.318 nan 8.210 nan 0.000 0.407 346 L N 1.487 122.496 121.223 -0.356 0.000 2.013 346 L HA -0.226 4.095 4.340 -0.032 0.000 0.212 346 L C 2.520 178.834 176.870 -0.926 0.000 1.073 346 L CA 2.334 56.817 54.840 -0.595 0.000 0.753 346 L CB -0.775 40.904 42.059 -0.633 0.000 0.890 346 L HN 0.225 nan 8.230 nan 0.000 0.432 347 A N -2.108 120.232 122.820 -0.799 0.000 2.067 347 A HA -0.113 4.188 4.320 -0.032 0.000 0.219 347 A C 2.273 179.765 177.584 -0.153 0.000 1.158 347 A CA 1.684 53.355 52.037 -0.610 0.000 0.661 347 A CB -0.603 18.263 19.000 -0.225 0.000 0.801 347 A HN 0.539 nan 8.150 nan 0.000 0.452 348 S N -0.534 115.078 115.700 -0.146 0.000 2.528 348 S HA 0.247 4.698 4.470 -0.032 0.000 0.219 348 S C 0.548 175.146 174.600 -0.003 0.000 0.985 348 S CA -0.266 57.923 58.200 -0.019 0.000 0.914 348 S CB -0.236 62.949 63.200 -0.026 0.000 0.776 348 S HN 0.472 nan 8.310 nan 0.000 0.526 349 L N 2.489 123.681 121.223 -0.052 0.000 2.416 349 L HA 0.116 4.437 4.340 -0.032 0.000 0.272 349 L C 1.741 178.644 176.870 0.055 0.000 1.161 349 L CA -0.438 54.392 54.840 -0.017 0.000 0.845 349 L CB 0.581 42.605 42.059 -0.059 0.000 1.119 349 L HN 0.254 nan 8.230 nan 0.000 0.464 350 S N -0.201 115.522 115.700 0.039 0.000 2.400 350 S HA -0.198 4.253 4.470 -0.032 0.000 0.232 350 S C 1.612 176.245 174.600 0.055 0.000 1.025 350 S CA 1.496 59.726 58.200 0.051 0.000 0.993 350 S CB -0.718 62.500 63.200 0.029 0.000 0.808 350 S HN 0.875 nan 8.310 nan 0.000 0.478 351 T N -2.222 112.357 114.554 0.041 0.000 3.085 351 T HA 0.161 4.492 4.350 -0.032 0.000 0.263 351 T C 1.168 175.886 174.700 0.031 0.000 1.127 351 T CA 0.243 62.359 62.100 0.028 0.000 1.103 351 T CB -0.594 68.279 68.868 0.008 0.000 0.921 351 T HN 0.346 nan 8.240 nan 0.000 0.510 352 F N 1.572 121.448 119.950 -0.123 0.000 2.710 352 F HA 0.273 4.781 4.527 -0.032 0.000 0.298 352 F C 2.224 177.918 175.800 -0.177 0.000 1.137 352 F CA -0.089 57.763 58.000 -0.247 0.000 1.444 352 F CB -0.171 38.606 39.000 -0.371 0.000 1.111 352 F HN 0.018 nan 8.300 nan 0.000 0.580 353 Q N 0.413 120.242 119.800 0.049 0.000 2.112 353 Q HA -0.240 4.081 4.340 -0.032 0.000 0.206 353 Q C 2.220 178.284 176.000 0.107 0.000 0.987 353 Q CA 2.030 57.940 55.803 0.178 0.000 0.858 353 Q CB -0.431 28.395 28.738 0.147 0.000 0.905 353 Q HN 0.505 nan 8.270 nan 0.000 0.420 354 Q N -1.097 118.683 119.800 -0.034 0.000 2.360 354 Q HA 0.028 4.349 4.340 -0.032 0.000 0.202 354 Q C 1.230 177.161 176.000 -0.115 0.000 0.915 354 Q CA 0.527 56.313 55.803 -0.028 0.000 0.943 354 Q CB 0.103 28.834 28.738 -0.011 0.000 1.064 354 Q HN 0.443 nan 8.270 nan 0.000 0.511 355 M N -0.537 118.832 119.600 -0.385 0.000 2.510 355 M HA 0.151 4.612 4.480 -0.032 0.000 0.256 355 M C -0.338 175.746 176.300 -0.360 0.000 1.132 355 M CA 0.152 55.160 55.300 -0.486 0.000 1.105 355 M CB 0.225 32.293 32.600 -0.886 0.000 1.375 355 M HN 0.076 nan 8.290 nan 0.000 0.477 356 W N 1.355 122.445 121.300 -0.350 0.000 2.170 356 W HA 0.148 4.788 4.660 -0.033 0.000 0.342 356 W C -0.099 176.472 176.519 0.087 0.000 1.294 356 W CA -0.530 56.789 57.345 -0.042 0.000 1.246 356 W CB 0.062 29.519 29.460 -0.005 0.000 1.156 356 W HN -0.034 nan 8.180 nan 0.000 0.572 357 I N 3.454 124.310 120.570 0.476 0.000 2.436 357 I HA 0.038 4.189 4.170 -0.032 0.000 0.289 357 I C 0.993 177.360 176.117 0.418 0.000 1.083 357 I CA -0.156 61.369 61.300 0.375 0.000 1.372 357 I CB -0.129 38.114 38.000 0.405 0.000 1.408 357 I HN 0.360 nan 8.210 nan 0.000 0.516 358 T N 2.006 116.693 114.554 0.221 0.000 2.874 358 T HA 0.217 4.548 4.350 -0.032 0.000 0.281 358 T C 0.947 175.613 174.700 -0.056 0.000 0.994 358 T CA -0.861 61.323 62.100 0.140 0.000 1.015 358 T CB 1.838 70.744 68.868 0.063 0.000 1.028 358 T HN 0.488 nan 8.240 nan 0.000 0.523 359 K N 0.479 120.851 120.400 -0.046 0.000 2.103 359 K HA -0.179 4.122 4.320 -0.032 0.000 0.207 359 K C 2.360 178.850 176.600 -0.183 0.000 1.048 359 K CA 1.894 58.029 56.287 -0.253 0.000 0.930 359 K CB -0.683 31.822 32.500 0.009 0.000 0.716 359 K HN 0.828 nan 8.250 nan 0.000 0.444 360 Q N 0.400 120.148 119.800 -0.086 0.000 2.050 360 Q HA -0.184 4.137 4.340 -0.032 0.000 0.202 360 Q C 1.770 177.719 176.000 -0.086 0.000 0.980 360 Q CA 1.924 57.687 55.803 -0.067 0.000 0.840 360 Q CB -0.104 28.612 28.738 -0.036 0.000 0.898 360 Q HN 0.479 nan 8.270 nan 0.000 0.424 361 E N -0.578 119.575 120.200 -0.077 0.000 2.085 361 E HA -0.238 4.093 4.350 -0.032 0.000 0.194 361 E C 1.769 178.295 176.600 -0.124 0.000 0.994 361 E CA 1.352 57.709 56.400 -0.072 0.000 0.801 361 E CB -0.250 29.438 29.700 -0.020 0.000 0.743 361 E HN 0.468 nan 8.360 nan 0.000 0.453 362 Y N 2.043 122.132 120.300 -0.352 0.000 2.200 362 Y HA -0.211 4.320 4.550 -0.032 0.000 0.290 362 Y C 1.723 177.461 175.900 -0.270 0.000 1.137 362 Y CA 1.689 59.533 58.100 -0.426 0.000 1.163 362 Y CB 0.003 37.852 38.460 -1.017 0.000 0.988 362 Y HN -0.055 nan 8.280 nan 0.000 0.518 363 D N 0.151 120.424 120.400 -0.211 0.000 2.178 363 D HA -0.161 4.460 4.640 -0.032 0.000 0.201 363 D C 1.840 178.017 176.300 -0.204 0.000 0.980 363 D CA 1.705 55.595 54.000 -0.183 0.000 0.842 363 D CB -0.111 40.644 40.800 -0.076 0.000 0.948 363 D HN 0.616 nan 8.370 nan 0.000 0.472 364 E N -0.179 119.915 120.200 -0.176 0.000 2.140 364 E HA 0.097 4.428 4.350 -0.032 0.000 0.191 364 E C 1.744 178.249 176.600 -0.159 0.000 0.973 364 E CA 0.683 57.001 56.400 -0.136 0.000 0.829 364 E CB 0.245 29.890 29.700 -0.093 0.000 0.781 364 E HN 0.164 nan 8.360 nan 0.000 0.466 365 A N 0.755 123.453 122.820 -0.204 0.000 2.108 365 A HA 0.445 4.746 4.320 -0.032 0.000 0.206 365 A C 1.098 178.535 177.584 -0.246 0.000 1.212 365 A CA 0.741 52.670 52.037 -0.179 0.000 0.843 365 A CB 0.245 19.169 19.000 -0.126 0.000 0.902 365 A HN 0.265 nan 8.150 nan 0.000 0.477 366 G N -0.735 107.791 108.800 -0.457 0.000 2.796 366 G HA2 -0.123 3.818 3.960 -0.032 0.000 0.571 366 G HA3 -0.123 3.818 3.960 -0.032 0.000 0.571 366 G C -1.627 173.052 174.900 -0.367 0.000 1.370 366 G CA -0.241 44.517 45.100 -0.571 0.000 0.856 366 G HN 0.069 nan 8.290 nan 0.000 0.538 367 P HA -0.080 nan 4.420 nan 0.000 0.219 367 P C 2.167 179.447 177.300 -0.035 0.000 1.146 367 P CA 2.372 65.541 63.100 0.115 0.000 0.808 367 P CB -0.184 31.600 31.700 0.141 0.000 0.779 368 S N -0.849 114.815 115.700 -0.060 0.000 2.493 368 S HA -0.176 4.275 4.470 -0.032 0.000 0.243 368 S C 1.846 176.376 174.600 -0.116 0.000 0.991 368 S CA 0.647 58.811 58.200 -0.060 0.000 0.957 368 S CB -1.592 61.645 63.200 0.061 0.000 0.756 368 S HN 0.013 nan 8.310 nan 0.000 0.521 369 I N 1.300 121.817 120.570 -0.088 0.000 2.423 369 I HA -0.096 4.055 4.170 -0.032 0.000 0.254 369 I C 2.312 178.369 176.117 -0.099 0.000 1.151 369 I CA 0.804 62.067 61.300 -0.060 0.000 1.421 369 I CB -0.399 37.591 38.000 -0.017 0.000 1.079 369 I HN 0.290 nan 8.210 nan 0.000 0.431 370 V N 0.572 120.371 119.914 -0.191 0.000 2.469 370 V HA -0.354 3.747 4.120 -0.032 0.000 0.251 370 V C 2.124 178.059 176.094 -0.265 0.000 1.064 370 V CA 2.509 64.671 62.300 -0.230 0.000 1.066 370 V CB -0.832 30.850 31.823 -0.236 0.000 0.667 370 V HN 0.658 nan 8.190 nan 0.000 0.461 371 H N -0.824 118.200 119.070 -0.077 0.000 2.529 371 H HA 0.077 4.614 4.556 -0.032 0.000 0.277 371 H C 2.378 177.575 175.328 -0.219 0.000 0.999 371 H CA 0.972 56.934 56.048 -0.143 0.000 1.256 371 H CB 0.113 29.810 29.762 -0.108 0.000 1.402 371 H HN 0.367 nan 8.280 nan 0.000 0.566 372 R N -0.023 120.435 120.500 -0.070 0.000 2.195 372 R HA 0.108 4.429 4.340 -0.032 0.000 0.197 372 R C 1.515 177.765 176.300 -0.083 0.000 0.990 372 R CA 0.274 56.318 56.100 -0.094 0.000 1.048 372 R CB 0.418 30.696 30.300 -0.036 0.000 0.997 372 R HN 0.088 nan 8.270 nan 0.000 0.502 373 K N -0.026 120.339 120.400 -0.058 0.000 2.284 373 K HA 0.159 4.460 4.320 -0.032 0.000 0.198 373 K C 0.225 176.822 176.600 -0.005 0.000 1.048 373 K CA 0.440 56.732 56.287 0.008 0.000 0.987 373 K CB 0.721 33.243 32.500 0.038 0.000 0.800 373 K HN 0.072 nan 8.250 nan 0.000 0.486 374 C N 1.857 121.070 119.300 -0.145 0.000 2.335 374 C HA 0.457 4.897 4.460 -0.032 0.000 0.318 374 C C 0.341 175.277 174.990 -0.091 0.000 1.150 374 C CA -1.342 57.538 59.018 -0.230 0.000 1.466 374 C CB -1.233 26.228 27.740 -0.465 0.000 2.024 374 C HN 0.133 nan 8.230 nan 0.000 0.429 375 F N 0.000 119.996 119.950 0.077 0.000 2.286 375 F HA 0.000 4.507 4.527 -0.033 0.000 0.279 375 F CA 0.000 58.070 58.000 0.117 0.000 1.383 375 F CB 0.000 39.128 39.000 0.213 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574