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 1fo6_1_A DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.272 176.300 -0.047 0.000 0.893 3 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 4 Q N 1.403 121.171 119.800 -0.052 0.000 2.337 4 Q HA 0.726 5.103 4.340 0.063 0.000 0.266 4 Q C -0.250 175.695 176.000 -0.091 0.000 1.023 4 Q CA -0.341 55.413 55.803 -0.081 0.000 0.829 4 Q CB 2.490 31.198 28.738 -0.051 0.000 1.306 4 Q HN 0.094 nan 8.270 nan 0.000 0.449 5 M N -0.347 119.171 119.600 -0.136 0.000 2.683 5 M HA 0.606 5.124 4.480 0.063 0.000 0.274 5 M C -1.541 174.685 176.300 -0.123 0.000 1.272 5 M CA -1.180 54.054 55.300 -0.109 0.000 0.833 5 M CB 1.538 34.075 32.600 -0.106 0.000 1.708 5 M HN 0.289 nan 8.290 nan 0.000 0.463 6 I N 2.894 123.423 120.570 -0.068 0.000 2.362 6 I HA 0.468 4.676 4.170 0.063 0.000 0.289 6 I C -0.944 175.153 176.117 -0.033 0.000 0.994 6 I CA -0.602 60.662 61.300 -0.060 0.000 1.158 6 I CB 1.321 39.303 38.000 -0.029 0.000 1.315 6 I HN 0.670 nan 8.210 nan 0.000 0.451 7 L N 6.730 127.922 121.223 -0.051 0.000 2.322 7 L HA 0.866 5.244 4.340 0.063 0.000 0.279 7 L C -0.118 176.771 176.870 0.031 0.000 1.036 7 L CA 0.091 54.940 54.840 0.014 0.000 0.807 7 L CB 1.466 43.509 42.059 -0.027 0.000 1.226 7 L HN 0.712 nan 8.230 nan 0.000 0.433 8 A N 4.056 126.902 122.820 0.043 0.000 2.387 8 A HA 0.901 5.259 4.320 0.063 0.000 0.303 8 A C -1.467 176.120 177.584 0.005 0.000 1.145 8 A CA -0.613 51.431 52.037 0.011 0.000 0.801 8 A CB 1.823 20.801 19.000 -0.036 0.000 1.342 8 A HN 0.544 nan 8.150 nan 0.000 0.440 9 V N -0.178 119.740 119.914 0.006 0.000 2.638 9 V HA 0.652 4.810 4.120 0.063 0.000 0.306 9 V C 0.340 176.431 176.094 -0.005 0.000 1.052 9 V CA -0.007 62.298 62.300 0.009 0.000 0.885 9 V CB 2.160 34.043 31.823 0.100 0.000 0.999 9 V HN 1.319 nan 8.190 nan 0.000 0.424 10 G N 3.280 112.059 108.800 -0.036 0.000 2.873 10 G HA2 0.452 4.450 3.960 0.063 0.000 0.340 10 G HA3 0.452 4.450 3.960 0.063 0.000 0.340 10 G C -0.399 174.615 174.900 0.189 0.000 1.171 10 G CA -0.307 44.863 45.100 0.117 0.000 1.113 10 G HN 0.671 nan 8.290 nan 0.000 0.471 11 Q N 1.883 121.750 119.800 0.111 0.000 2.373 11 Q HA 0.259 4.637 4.340 0.063 0.000 0.255 11 Q C -0.365 175.670 176.000 0.059 0.000 0.980 11 Q CA 0.049 55.892 55.803 0.066 0.000 0.882 11 Q CB 0.894 29.663 28.738 0.051 0.000 1.249 11 Q HN 0.544 nan 8.270 nan 0.000 0.438 12 Q N 1.378 121.186 119.800 0.014 0.000 2.309 12 Q HA 0.531 4.909 4.340 0.063 0.000 0.264 12 Q C -0.254 175.736 176.000 -0.017 0.000 1.008 12 Q CA -0.682 55.122 55.803 0.001 0.000 0.853 12 Q CB 1.996 30.728 28.738 -0.009 0.000 1.314 12 Q HN 0.848 nan 8.270 nan 0.000 0.448 13 G N 1.880 110.676 108.800 -0.006 0.000 2.588 13 G HA2 0.398 4.396 3.960 0.063 0.000 0.281 13 G HA3 0.398 4.396 3.960 0.063 0.000 0.281 13 G C -2.473 172.425 174.900 -0.004 0.000 1.236 13 G CA -1.166 43.930 45.100 -0.007 0.000 0.969 13 G HN 0.324 nan 8.290 nan 0.000 0.504 14 P HA 0.112 nan 4.420 nan 0.000 0.269 14 P C -0.495 176.828 177.300 0.038 0.000 1.211 14 P CA 0.349 63.459 63.100 0.017 0.000 0.781 14 P CB 0.551 32.264 31.700 0.021 0.000 0.877 15 I N 0.561 121.171 120.570 0.067 0.000 2.476 15 I HA 0.374 4.582 4.170 0.063 0.000 0.281 15 I C 0.257 176.457 176.117 0.139 0.000 1.040 15 I CA -0.915 60.441 61.300 0.093 0.000 1.094 15 I CB 1.506 39.570 38.000 0.107 0.000 1.219 15 I HN 0.314 nan 8.210 nan 0.000 0.450 16 A N 5.714 128.611 122.820 0.128 0.000 2.425 16 A HA 0.217 4.574 4.320 0.063 0.000 0.242 16 A C 1.515 179.232 177.584 0.221 0.000 1.077 16 A CA -0.058 52.076 52.037 0.162 0.000 0.781 16 A CB 0.313 19.383 19.000 0.117 0.000 1.020 16 A HN 0.929 nan 8.150 nan 0.000 0.494 17 R N 0.918 121.589 120.500 0.285 0.000 2.139 17 R HA -0.183 4.195 4.340 0.063 0.000 0.243 17 R C 1.735 178.168 176.300 0.222 0.000 1.145 17 R CA 1.892 58.192 56.100 0.333 0.000 0.976 17 R CB -0.288 30.179 30.300 0.277 0.000 0.866 17 R HN 0.793 nan 8.270 nan 0.000 0.449 18 A N 0.238 123.141 122.820 0.140 0.000 2.132 18 A HA 0.005 4.363 4.320 0.063 0.000 0.213 18 A C 0.615 178.244 177.584 0.074 0.000 1.154 18 A CA -0.124 51.964 52.037 0.085 0.000 0.753 18 A CB -0.114 18.920 19.000 0.056 0.000 0.826 18 A HN 0.461 nan 8.150 nan 0.000 0.469 19 E N 1.434 121.691 120.200 0.094 0.000 2.452 19 E HA 0.193 4.580 4.350 0.063 0.000 0.261 19 E C 0.403 177.040 176.600 0.061 0.000 0.987 19 E CA 0.354 56.795 56.400 0.069 0.000 0.926 19 E CB 0.516 30.262 29.700 0.076 0.000 0.934 19 E HN 0.490 nan 8.360 nan 0.000 0.452 20 T N 1.638 116.212 114.554 0.033 0.000 2.874 20 T HA 0.267 4.654 4.350 0.063 0.000 0.281 20 T C 0.948 175.658 174.700 0.018 0.000 0.994 20 T CA -0.630 61.482 62.100 0.019 0.000 1.015 20 T CB 1.228 70.096 68.868 -0.000 0.000 1.028 20 T HN 0.485 nan 8.240 nan 0.000 0.523 21 R N 0.226 120.732 120.500 0.009 0.000 2.081 21 R HA -0.041 4.336 4.340 0.063 0.000 0.235 21 R C 2.540 178.831 176.300 -0.015 0.000 1.131 21 R CA 1.609 57.711 56.100 0.002 0.000 0.960 21 R CB -0.475 29.824 30.300 -0.002 0.000 0.856 21 R HN 0.895 nan 8.270 nan 0.000 0.436 22 E N 1.097 121.286 120.200 -0.018 0.000 2.070 22 E HA -0.303 4.084 4.350 0.063 0.000 0.197 22 E C 1.847 178.431 176.600 -0.025 0.000 1.004 22 E CA 1.652 58.038 56.400 -0.024 0.000 0.805 22 E CB 0.048 29.736 29.700 -0.021 0.000 0.744 22 E HN 0.441 nan 8.360 nan 0.000 0.451 23 Q N -0.089 119.701 119.800 -0.016 0.000 2.096 23 Q HA -0.150 4.228 4.340 0.063 0.000 0.204 23 Q C 2.364 178.348 176.000 -0.026 0.000 0.982 23 Q CA 1.689 57.483 55.803 -0.015 0.000 0.850 23 Q CB 0.017 28.754 28.738 -0.001 0.000 0.901 23 Q HN 0.211 nan 8.270 nan 0.000 0.422 24 V N 0.075 119.975 119.914 -0.024 0.000 2.295 24 V HA -0.234 3.923 4.120 0.063 0.000 0.246 24 V C 2.206 178.242 176.094 -0.096 0.000 1.049 24 V CA 1.441 63.713 62.300 -0.046 0.000 1.024 24 V CB -0.461 31.348 31.823 -0.025 0.000 0.648 24 V HN 0.199 nan 8.190 nan 0.000 0.447 25 V N 0.971 120.829 119.914 -0.092 0.000 2.332 25 V HA -0.221 3.937 4.120 0.063 0.000 0.248 25 V C 2.636 178.657 176.094 -0.123 0.000 1.055 25 V CA 2.242 64.466 62.300 -0.127 0.000 1.038 25 V CB -1.422 30.348 31.823 -0.087 0.000 0.651 25 V HN 0.626 nan 8.190 nan 0.000 0.450 26 G N -0.223 108.528 108.800 -0.081 0.000 2.440 26 G HA2 -0.259 3.738 3.960 0.063 0.000 0.218 26 G HA3 -0.259 3.738 3.960 0.063 0.000 0.218 26 G C 1.727 176.581 174.900 -0.076 0.000 1.154 26 G CA 0.775 45.836 45.100 -0.067 0.000 0.767 26 G HN 0.458 nan 8.290 nan 0.000 0.552 27 R N -0.223 120.229 120.500 -0.081 0.000 2.120 27 R HA 0.106 4.484 4.340 0.063 0.000 0.234 27 R C 2.560 178.785 176.300 -0.124 0.000 1.123 27 R CA 0.703 56.755 56.100 -0.080 0.000 0.975 27 R CB -0.364 29.898 30.300 -0.063 0.000 0.866 27 R HN 0.338 nan 8.270 nan 0.000 0.446 28 L N 0.359 121.447 121.223 -0.225 0.000 2.056 28 L HA -0.160 4.218 4.340 0.063 0.000 0.207 28 L C 2.290 179.022 176.870 -0.231 0.000 1.078 28 L CA 1.118 55.724 54.840 -0.391 0.000 0.749 28 L CB -0.470 41.173 42.059 -0.692 0.000 0.901 28 L HN 0.193 nan 8.230 nan 0.000 0.433 29 L N -0.323 120.796 121.223 -0.174 0.000 2.012 29 L HA -0.258 4.119 4.340 0.063 0.000 0.210 29 L C 2.284 179.124 176.870 -0.050 0.000 1.073 29 L CA 1.267 56.046 54.840 -0.101 0.000 0.748 29 L CB -0.691 41.319 42.059 -0.082 0.000 0.891 29 L HN 0.287 nan 8.230 nan 0.000 0.431 30 D N -0.260 120.113 120.400 -0.045 0.000 2.144 30 D HA -0.182 4.496 4.640 0.063 0.000 0.199 30 D C 2.329 178.632 176.300 0.006 0.000 0.984 30 D CA 1.312 55.301 54.000 -0.017 0.000 0.834 30 D CB -0.105 40.685 40.800 -0.016 0.000 0.955 30 D HN 0.321 nan 8.370 nan 0.000 0.465 31 M N -0.217 119.395 119.600 0.021 0.000 2.296 31 M HA -0.059 4.458 4.480 0.063 0.000 0.265 31 M C 2.082 178.432 176.300 0.085 0.000 1.064 31 M CA 0.756 56.101 55.300 0.076 0.000 1.109 31 M CB -0.076 32.624 32.600 0.167 0.000 1.396 31 M HN 0.015 nan 8.290 nan 0.000 0.430 32 L N -0.779 120.488 121.223 0.074 0.000 2.156 32 L HA -0.127 4.250 4.340 0.063 0.000 0.208 32 L C 2.446 179.325 176.870 0.016 0.000 1.095 32 L CA 0.997 55.865 54.840 0.046 0.000 0.770 32 L CB -0.916 41.150 42.059 0.013 0.000 0.914 32 L HN 0.267 nan 8.230 nan 0.000 0.439 33 T N -0.635 113.925 114.554 0.010 0.000 2.708 33 T HA -0.199 4.189 4.350 0.063 0.000 0.266 33 T C 1.826 176.532 174.700 0.010 0.000 1.037 33 T CA 1.511 63.615 62.100 0.006 0.000 1.146 33 T CB -0.338 68.531 68.868 0.002 0.000 0.865 33 T HN 0.331 nan 8.240 nan 0.000 0.435 34 N N 1.288 119.998 118.700 0.016 0.000 2.104 34 N HA -0.136 4.642 4.740 0.063 0.000 0.190 34 N C 2.068 177.587 175.510 0.015 0.000 1.024 34 N CA 1.580 54.640 53.050 0.017 0.000 0.853 34 N CB -0.222 38.279 38.487 0.024 0.000 1.008 34 N HN 0.401 nan 8.380 nan 0.000 0.424 35 A N 0.854 123.682 122.820 0.013 0.000 1.898 35 A HA 0.060 4.418 4.320 0.063 0.000 0.216 35 A C 2.443 180.028 177.584 0.001 0.000 1.181 35 A CA 1.760 53.798 52.037 0.002 0.000 0.620 35 A CB -0.911 18.078 19.000 -0.017 0.000 0.819 35 A HN 0.443 nan 8.150 nan 0.000 0.442 36 A N 0.495 123.316 122.820 0.003 0.000 1.908 36 A HA -0.158 4.199 4.320 0.063 0.000 0.218 36 A C 2.498 180.085 177.584 0.005 0.000 1.181 36 A CA 2.493 54.532 52.037 0.004 0.000 0.627 36 A CB -1.053 17.950 19.000 0.005 0.000 0.818 36 A HN 1.111 nan 8.150 nan 0.000 0.445 37 S N -0.516 115.188 115.700 0.007 0.000 2.447 37 S HA -0.100 4.407 4.470 0.063 0.000 0.233 37 S C 1.523 176.128 174.600 0.008 0.000 1.006 37 S CA 1.155 59.360 58.200 0.008 0.000 0.957 37 S CB -0.286 62.919 63.200 0.009 0.000 0.773 37 S HN 0.613 nan 8.310 nan 0.000 0.507 38 R N 0.355 120.860 120.500 0.008 0.000 2.507 38 R HA 0.376 4.753 4.340 0.063 0.000 0.298 38 R C 1.202 177.505 176.300 0.005 0.000 0.999 38 R CA 0.311 56.416 56.100 0.008 0.000 1.082 38 R CB 0.268 30.574 30.300 0.011 0.000 1.246 38 R HN 0.493 nan 8.270 nan 0.000 0.553 39 G N 0.810 109.612 108.800 0.003 0.000 2.143 39 G HA2 -0.261 3.737 3.960 0.063 0.000 0.248 39 G HA3 -0.261 3.737 3.960 0.063 0.000 0.248 39 G C 0.264 175.164 174.900 0.000 0.000 0.991 39 G CA 0.014 45.115 45.100 0.002 0.000 0.689 39 G HN 0.157 nan 8.290 nan 0.000 0.522 40 V N -0.038 119.876 119.914 -0.000 0.000 2.843 40 V HA 0.208 4.365 4.120 0.063 0.000 0.305 40 V C 1.383 177.482 176.094 0.009 0.000 1.065 40 V CA 1.268 63.568 62.300 -0.000 0.000 1.116 40 V CB 1.309 33.125 31.823 -0.011 0.000 0.968 40 V HN 0.484 nan 8.190 nan 0.000 0.487 41 N N 1.897 120.614 118.700 0.028 0.000 2.332 41 N HA 0.273 5.051 4.740 0.063 0.000 0.190 41 N C -0.568 175.018 175.510 0.127 0.000 1.117 41 N CA 0.051 53.135 53.050 0.056 0.000 0.883 41 N CB 0.701 39.218 38.487 0.050 0.000 1.089 41 N HN 0.577 nan 8.380 nan 0.000 0.480 42 F N 1.000 120.916 119.950 -0.056 0.000 2.596 42 F HA 0.530 5.094 4.527 0.063 0.000 0.311 42 F C -1.885 173.856 175.800 -0.099 0.000 1.116 42 F CA -1.050 56.912 58.000 -0.063 0.000 0.957 42 F CB 1.564 40.523 39.000 -0.068 0.000 1.250 42 F HN -0.284 nan 8.300 nan 0.000 0.444 43 I N 6.358 126.621 120.570 -0.512 0.000 2.545 43 I HA 0.611 4.819 4.170 0.063 0.000 0.292 43 I C -1.548 174.213 176.117 -0.594 0.000 1.040 43 I CA -0.856 60.180 61.300 -0.440 0.000 1.068 43 I CB 1.754 39.416 38.000 -0.564 0.000 1.251 43 I HN 0.366 nan 8.210 nan 0.000 0.424 44 V N 7.864 127.593 119.914 -0.308 0.000 2.383 44 V HA 0.372 4.530 4.120 0.063 0.000 0.275 44 V C -0.327 175.605 176.094 -0.272 0.000 1.036 44 V CA -0.173 62.031 62.300 -0.160 0.000 0.889 44 V CB 0.877 32.738 31.823 0.064 0.000 0.985 44 V HN 0.438 nan 8.190 nan 0.000 0.459 45 F N 5.499 125.473 119.950 0.041 0.000 2.457 45 F HA 0.638 5.202 4.527 0.062 0.000 0.330 45 F C -1.895 173.919 175.800 0.023 0.000 1.069 45 F CA -2.652 55.356 58.000 0.014 0.000 1.009 45 F CB 0.765 39.758 39.000 -0.010 0.000 1.276 45 F HN 0.295 nan 8.300 nan 0.000 0.492 46 P HA 0.041 nan 4.420 nan 0.000 0.274 46 P C -0.801 176.568 177.300 0.115 0.000 1.260 46 P CA -0.487 62.665 63.100 0.088 0.000 0.793 46 P CB 0.398 32.100 31.700 0.004 0.000 1.048 47 E N 1.284 121.536 120.200 0.085 0.000 2.383 47 E HA 0.072 4.460 4.350 0.063 0.000 0.264 47 E C -0.141 176.546 176.600 0.146 0.000 1.050 47 E CA -0.356 56.116 56.400 0.120 0.000 0.896 47 E CB -0.170 29.614 29.700 0.140 0.000 0.982 47 E HN 0.343 nan 8.360 nan 0.000 0.424 48 L N 2.464 123.789 121.223 0.170 0.000 3.762 48 L HA -0.305 4.072 4.340 0.063 0.000 0.460 48 L C 0.859 177.851 176.870 0.204 0.000 1.255 48 L CA 0.367 55.339 54.840 0.220 0.000 0.783 48 L CB -1.504 40.713 42.059 0.264 0.000 1.600 48 L HN 0.686 nan 8.230 nan 0.000 0.862 49 A N -0.293 122.634 122.820 0.178 0.000 2.206 49 A HA 0.190 4.548 4.320 0.063 0.000 0.211 49 A C 1.766 179.401 177.584 0.085 0.000 1.158 49 A CA 0.801 52.902 52.037 0.108 0.000 0.761 49 A CB -0.013 19.029 19.000 0.070 0.000 0.801 49 A HN 0.599 nan 8.150 nan 0.000 0.473 50 L N -0.202 121.105 121.223 0.139 0.000 2.529 50 L HA 0.116 4.493 4.340 0.063 0.000 0.223 50 L C 1.149 178.106 176.870 0.145 0.000 1.113 50 L CA 0.816 55.720 54.840 0.106 0.000 0.861 50 L CB -0.071 42.056 42.059 0.113 0.000 1.012 50 L HN 0.540 nan 8.230 nan 0.000 0.461 51 T N -6.037 108.643 114.554 0.210 0.000 2.812 51 T HA 0.264 4.652 4.350 0.063 0.000 0.294 51 T C -0.056 174.807 174.700 0.272 0.000 1.159 51 T CA -0.528 61.740 62.100 0.281 0.000 1.008 51 T CB 1.887 71.021 68.868 0.443 0.000 1.289 51 T HN -0.202 nan 8.240 nan 0.000 0.514 52 T N 0.114 114.855 114.554 0.312 0.000 2.734 52 T HA 0.287 4.675 4.350 0.063 0.000 0.314 52 T C -0.557 174.282 174.700 0.232 0.000 1.057 52 T CA -0.350 61.915 62.100 0.274 0.000 1.047 52 T CB -0.354 68.736 68.868 0.370 0.000 0.991 52 T HN 0.484 nan 8.240 nan 0.000 0.540 53 F N 5.154 125.081 119.950 -0.039 0.000 2.515 53 F HA 0.272 4.836 4.527 0.061 0.000 0.353 53 F C 0.757 176.332 175.800 -0.375 0.000 1.213 53 F CA -1.793 56.089 58.000 -0.197 0.000 1.194 53 F CB -0.824 38.048 39.000 -0.213 0.000 1.488 53 F HN 0.613 nan 8.300 nan 0.000 0.619 54 F N 3.495 123.073 119.950 -0.619 0.000 2.546 54 F HA 0.184 4.748 4.527 0.063 0.000 0.298 54 F C -1.502 174.120 175.800 -0.297 0.000 1.120 54 F CA -0.424 57.264 58.000 -0.520 0.000 1.456 54 F CB -1.928 36.399 39.000 -1.123 0.000 1.088 54 F HN 0.184 nan 8.300 nan 0.000 0.572 55 P HA -0.066 nan 4.420 nan 0.000 0.242 55 P C 0.927 178.138 177.300 -0.149 0.000 1.197 55 P CA 0.950 63.810 63.100 -0.400 0.000 0.765 55 P CB -0.165 31.145 31.700 -0.651 0.000 0.936 56 R N -2.222 118.069 120.500 -0.349 0.000 2.276 56 R HA 0.007 4.384 4.340 0.063 0.000 0.203 56 R C 0.256 176.403 176.300 -0.254 0.000 1.017 56 R CA 0.431 56.380 56.100 -0.251 0.000 1.010 56 R CB -0.191 29.834 30.300 -0.459 0.000 0.900 56 R HN 0.110 nan 8.270 nan 0.000 0.469 57 W N 0.567 122.020 121.300 0.255 0.000 2.736 57 W HA 0.333 5.031 4.660 0.064 0.000 0.355 57 W C -0.367 176.310 176.519 0.263 0.000 1.102 57 W CA -1.226 56.203 57.345 0.140 0.000 1.164 57 W CB 0.593 29.916 29.460 -0.228 0.000 1.422 57 W HN -0.011 nan 8.180 nan 0.000 0.572 58 H N 1.583 120.856 119.070 0.338 0.000 2.556 58 H HA 0.298 4.891 4.556 0.062 0.000 0.310 58 H C -1.388 174.022 175.328 0.137 0.000 1.057 58 H CA -0.274 55.981 56.048 0.346 0.000 1.264 58 H CB 0.346 30.307 29.762 0.331 0.000 1.404 58 H HN 0.102 nan 8.280 nan 0.000 0.462 59 F N 3.037 122.955 119.950 -0.053 0.000 2.404 59 F HA 0.087 4.651 4.527 0.062 0.000 0.345 59 F C 1.680 177.311 175.800 -0.282 0.000 1.110 59 F CA -0.168 57.765 58.000 -0.112 0.000 1.130 59 F CB 2.022 40.983 39.000 -0.065 0.000 1.129 59 F HN 0.569 nan 8.300 nan 0.000 0.500 60 T N -2.787 111.750 114.554 -0.028 0.000 3.000 60 T HA 0.030 4.417 4.350 0.063 0.000 0.248 60 T C 0.343 175.060 174.700 0.028 0.000 1.034 60 T CA -0.060 62.026 62.100 -0.024 0.000 1.060 60 T CB -0.029 68.834 68.868 -0.009 0.000 0.983 60 T HN 0.371 nan 8.240 nan 0.000 0.482 61 D N 2.234 122.672 120.400 0.064 0.000 2.352 61 D HA 0.126 4.803 4.640 0.063 0.000 0.245 61 D C 1.004 177.316 176.300 0.021 0.000 1.224 61 D CA -0.122 53.904 54.000 0.042 0.000 0.879 61 D CB 1.254 42.087 40.800 0.054 0.000 1.057 61 D HN 0.460 nan 8.370 nan 0.000 0.491 62 E N 3.036 123.221 120.200 -0.026 0.000 2.204 62 E HA -0.202 4.186 4.350 0.063 0.000 0.195 62 E C 1.547 178.072 176.600 -0.125 0.000 0.990 62 E CA 1.068 57.419 56.400 -0.081 0.000 0.821 62 E CB 0.205 29.857 29.700 -0.080 0.000 0.750 62 E HN 0.546 nan 8.360 nan 0.000 0.477 63 A N 0.836 123.598 122.820 -0.097 0.000 1.929 63 A HA -0.187 4.171 4.320 0.063 0.000 0.216 63 A C 2.046 179.536 177.584 -0.156 0.000 1.176 63 A CA 1.430 53.394 52.037 -0.121 0.000 0.628 63 A CB -0.423 18.522 19.000 -0.091 0.000 0.816 63 A HN 0.406 nan 8.150 nan 0.000 0.444 64 E N -0.294 119.841 120.200 -0.109 0.000 2.106 64 E HA -0.116 4.271 4.350 0.063 0.000 0.192 64 E C 1.934 178.346 176.600 -0.315 0.000 0.984 64 E CA 0.741 57.072 56.400 -0.116 0.000 0.806 64 E CB -0.150 29.622 29.700 0.120 0.000 0.750 64 E HN 0.579 nan 8.360 nan 0.000 0.458 65 L N 1.068 122.066 121.223 -0.374 0.000 2.046 65 L HA -0.191 4.187 4.340 0.063 0.000 0.208 65 L C 1.530 178.197 176.870 -0.339 0.000 1.077 65 L CA 1.681 56.151 54.840 -0.615 0.000 0.747 65 L CB -0.329 41.400 42.059 -0.550 0.000 0.896 65 L HN 0.181 nan 8.230 nan 0.000 0.432 66 D N -0.316 119.903 120.400 -0.301 0.000 2.178 66 D HA -0.152 4.526 4.640 0.063 0.000 0.201 66 D C 2.309 178.511 176.300 -0.162 0.000 0.980 66 D CA 1.466 55.322 54.000 -0.240 0.000 0.842 66 D CB -0.061 40.593 40.800 -0.242 0.000 0.948 66 D HN 0.446 nan 8.370 nan 0.000 0.472 67 S N -0.033 115.461 115.700 -0.343 0.000 2.465 67 S HA -0.150 4.358 4.470 0.063 0.000 0.241 67 S C 1.701 175.972 174.600 -0.548 0.000 1.000 67 S CA 0.473 58.411 58.200 -0.436 0.000 0.964 67 S CB -0.852 61.999 63.200 -0.582 0.000 0.763 67 S HN 0.221 nan 8.310 nan 0.000 0.512 68 F N 0.453 120.196 119.950 -0.344 0.000 2.811 68 F HA 0.347 4.911 4.527 0.063 0.000 0.301 68 F C 0.407 175.942 175.800 -0.442 0.000 1.151 68 F CA -0.458 57.224 58.000 -0.531 0.000 1.412 68 F CB -0.162 38.011 39.000 -1.380 0.000 1.113 68 F HN 0.133 nan 8.300 nan 0.000 0.579 69 Y N 0.142 120.362 120.300 -0.133 0.000 2.496 69 Y HA 0.412 4.999 4.550 0.062 0.000 0.331 69 Y C 0.360 176.294 175.900 0.057 0.000 1.140 69 Y CA -1.732 56.383 58.100 0.025 0.000 1.166 69 Y CB 0.623 39.082 38.460 -0.001 0.000 1.249 69 Y HN -0.219 nan 8.280 nan 0.000 0.479 70 E N 0.282 120.666 120.200 0.307 0.000 2.197 70 E HA 0.217 4.605 4.350 0.063 0.000 0.281 70 E C 0.342 177.066 176.600 0.206 0.000 0.995 70 E CA -0.184 56.341 56.400 0.208 0.000 0.808 70 E CB 1.269 31.087 29.700 0.198 0.000 1.093 70 E HN 0.745 nan 8.360 nan 0.000 0.394 71 T N -0.887 113.728 114.554 0.102 0.000 3.060 71 T HA 0.123 4.510 4.350 0.063 0.000 0.249 71 T C 0.388 175.122 174.700 0.056 0.000 1.079 71 T CA -0.060 62.086 62.100 0.077 0.000 1.013 71 T CB 0.138 69.022 68.868 0.026 0.000 0.975 71 T HN 0.530 nan 8.240 nan 0.000 0.518 72 E N 0.107 120.325 120.200 0.030 0.000 2.423 72 E HA 0.630 5.017 4.350 0.063 0.000 0.280 72 E C -1.641 174.909 176.600 -0.083 0.000 1.030 72 E CA -1.326 55.067 56.400 -0.012 0.000 0.812 72 E CB 1.474 31.148 29.700 -0.042 0.000 1.313 72 E HN 0.067 nan 8.360 nan 0.000 0.456 73 M N 1.893 121.415 119.600 -0.130 0.000 2.183 73 M HA 0.424 4.941 4.480 0.063 0.000 0.277 73 M C -2.956 173.124 176.300 -0.367 0.000 0.995 73 M CA -1.677 53.471 55.300 -0.255 0.000 0.969 73 M CB 1.826 34.271 32.600 -0.258 0.000 1.659 73 M HN 0.445 nan 8.290 nan 0.000 0.462 74 P HA 0.618 nan 4.420 nan 0.000 0.282 74 P C -0.090 177.069 177.300 -0.235 0.000 1.259 74 P CA -0.364 62.491 63.100 -0.408 0.000 0.826 74 P CB 1.020 32.391 31.700 -0.547 0.000 1.064 75 G N 0.928 109.641 108.800 -0.145 0.000 2.494 75 G HA2 0.313 4.311 3.960 0.063 0.000 0.270 75 G HA3 0.313 4.311 3.960 0.063 0.000 0.270 75 G C -1.779 173.069 174.900 -0.087 0.000 1.423 75 G CA -0.961 44.079 45.100 -0.100 0.000 1.055 75 G HN 0.247 nan 8.290 nan 0.000 0.536 76 P HA -0.025 nan 4.420 nan 0.000 0.216 76 P C 2.045 179.322 177.300 -0.038 0.000 1.153 76 P CA 0.651 63.722 63.100 -0.049 0.000 0.844 76 P CB -0.010 31.666 31.700 -0.041 0.000 0.787 77 V N -0.555 119.337 119.914 -0.036 0.000 2.427 77 V HA -0.139 4.018 4.120 0.063 0.000 0.248 77 V C 2.259 178.341 176.094 -0.021 0.000 1.051 77 V CA 1.618 63.901 62.300 -0.029 0.000 1.048 77 V CB -1.212 30.594 31.823 -0.029 0.000 0.666 77 V HN -0.044 nan 8.190 nan 0.000 0.456 78 V N -0.338 119.565 119.914 -0.017 0.000 3.541 78 V HA 0.029 4.186 4.120 0.063 0.000 0.267 78 V C 2.367 178.513 176.094 0.086 0.000 1.213 78 V CA 0.869 63.184 62.300 0.024 0.000 1.149 78 V CB -0.700 31.140 31.823 0.028 0.000 0.822 78 V HN 0.428 nan 8.190 nan 0.000 0.462 79 R N 0.950 121.464 120.500 0.023 0.000 2.096 79 R HA -0.119 4.258 4.340 0.063 0.000 0.235 79 R C -0.322 176.045 176.300 0.111 0.000 1.127 79 R CA 1.535 57.663 56.100 0.048 0.000 0.968 79 R CB -0.957 29.326 30.300 -0.028 0.000 0.861 79 R HN 0.421 nan 8.270 nan 0.000 0.440 80 P HA -0.170 nan 4.420 nan 0.000 0.218 80 P C 1.105 178.418 177.300 0.022 0.000 1.148 80 P CA 0.871 63.990 63.100 0.032 0.000 0.822 80 P CB -0.018 31.679 31.700 -0.004 0.000 0.784 81 L N -1.761 119.465 121.223 0.006 0.000 2.017 81 L HA -0.131 4.247 4.340 0.063 0.000 0.208 81 L C 2.110 178.921 176.870 -0.098 0.000 1.073 81 L CA 1.931 56.690 54.840 -0.135 0.000 0.745 81 L CB -1.257 40.649 42.059 -0.255 0.000 0.894 81 L HN -0.163 nan 8.230 nan 0.000 0.432 82 F N 0.331 120.271 119.950 -0.017 0.000 2.113 82 F HA -0.162 4.402 4.527 0.062 0.000 0.297 82 F C 2.503 178.357 175.800 0.090 0.000 1.103 82 F CA 1.838 59.925 58.000 0.145 0.000 1.248 82 F CB -0.566 38.521 39.000 0.144 0.000 0.999 82 F HN 0.151 nan 8.300 nan 0.000 0.475 83 E N -0.612 119.725 120.200 0.229 0.000 2.051 83 E HA -0.177 4.210 4.350 0.063 0.000 0.192 83 E C 2.118 178.767 176.600 0.082 0.000 0.991 83 E CA 1.946 58.423 56.400 0.128 0.000 0.799 83 E CB -0.318 29.431 29.700 0.081 0.000 0.748 83 E HN 0.304 nan 8.360 nan 0.000 0.449 84 T N 0.629 115.210 114.554 0.045 0.000 2.857 84 T HA -0.083 4.305 4.350 0.063 0.000 0.266 84 T C 1.970 176.681 174.700 0.018 0.000 1.048 84 T CA 0.993 63.102 62.100 0.016 0.000 1.139 84 T CB -0.185 68.674 68.868 -0.015 0.000 0.874 84 T HN 0.232 nan 8.240 nan 0.000 0.455 85 A N 1.633 124.460 122.820 0.012 0.000 1.902 85 A HA 0.128 4.486 4.320 0.063 0.000 0.217 85 A C 2.631 180.267 177.584 0.085 0.000 1.181 85 A CA 1.824 53.889 52.037 0.046 0.000 0.623 85 A CB -1.090 17.966 19.000 0.094 0.000 0.818 85 A HN 0.505 nan 8.150 nan 0.000 0.443 86 A N -0.569 122.318 122.820 0.113 0.000 1.969 86 A HA -0.127 4.231 4.320 0.063 0.000 0.218 86 A C 1.993 179.614 177.584 0.063 0.000 1.169 86 A CA 1.700 53.794 52.037 0.095 0.000 0.635 86 A CB -0.456 18.614 19.000 0.116 0.000 0.810 86 A HN 0.700 nan 8.150 nan 0.000 0.445 87 E N 0.067 120.299 120.200 0.054 0.000 2.031 87 E HA -0.141 4.246 4.350 0.063 0.000 0.193 87 E C 1.662 178.279 176.600 0.029 0.000 0.994 87 E CA 1.085 57.507 56.400 0.037 0.000 0.800 87 E CB -0.225 29.492 29.700 0.029 0.000 0.752 87 E HN 0.602 nan 8.360 nan 0.000 0.447 88 L N -0.189 121.050 121.223 0.027 0.000 2.549 88 L HA 0.031 4.408 4.340 0.063 0.000 0.229 88 L C 1.439 178.323 176.870 0.024 0.000 1.158 88 L CA 0.583 55.435 54.840 0.021 0.000 0.842 88 L CB -0.248 41.819 42.059 0.014 0.000 0.952 88 L HN 0.496 nan 8.230 nan 0.000 0.452 89 G N 0.862 109.682 108.800 0.033 0.000 2.160 89 G HA2 -0.284 3.713 3.960 0.063 0.000 0.244 89 G HA3 -0.284 3.713 3.960 0.063 0.000 0.244 89 G C 0.032 174.953 174.900 0.034 0.000 1.022 89 G CA -0.110 45.010 45.100 0.033 0.000 0.741 89 G HN 0.320 nan 8.290 nan 0.000 0.508 90 I N 1.209 121.800 120.570 0.034 0.000 2.362 90 I HA 0.534 4.742 4.170 0.063 0.000 0.289 90 I C 1.271 177.389 176.117 0.001 0.000 0.994 90 I CA -0.532 60.776 61.300 0.015 0.000 1.158 90 I CB 1.584 39.579 38.000 -0.009 0.000 1.315 90 I HN 0.153 nan 8.210 nan 0.000 0.451 91 G N 5.443 114.218 108.800 -0.041 0.000 2.667 91 G HA2 0.441 4.438 3.960 0.063 0.000 0.250 91 G HA3 0.441 4.438 3.960 0.063 0.000 0.250 91 G C -0.786 173.666 174.900 -0.746 0.000 1.212 91 G CA -0.034 44.924 45.100 -0.237 0.000 0.874 91 G HN 0.624 nan 8.290 nan 0.000 0.561 92 F N -1.550 117.795 119.950 -1.008 0.000 2.686 92 F HA 0.597 5.162 4.527 0.063 0.000 0.311 92 F C -1.005 174.437 175.800 -0.597 0.000 1.128 92 F CA -1.712 55.646 58.000 -1.070 0.000 0.946 92 F CB 1.838 40.521 39.000 -0.527 0.000 1.336 92 F HN 0.450 nan 8.300 nan 0.000 0.457 93 N N 1.890 120.495 118.700 -0.158 0.000 2.407 93 N HA 0.546 5.324 4.740 0.063 0.000 0.277 93 N C -2.254 173.448 175.510 0.320 0.000 0.995 93 N CA -0.397 52.730 53.050 0.129 0.000 0.903 93 N CB 1.882 40.493 38.487 0.207 0.000 1.218 93 N HN 0.888 nan 8.380 nan 0.000 0.487 94 L N 2.543 123.991 121.223 0.375 0.000 2.365 94 L HA 0.845 5.223 4.340 0.063 0.000 0.273 94 L C 0.066 177.160 176.870 0.373 0.000 1.000 94 L CA -0.501 54.605 54.840 0.443 0.000 0.819 94 L CB 1.803 44.160 42.059 0.496 0.000 1.284 94 L HN 0.604 nan 8.230 nan 0.000 0.418 95 G N 3.203 112.188 108.800 0.308 0.000 2.389 95 G HA2 0.599 4.596 3.960 0.063 0.000 0.328 95 G HA3 0.599 4.596 3.960 0.063 0.000 0.328 95 G C -1.786 173.327 174.900 0.356 0.000 1.133 95 G CA -0.243 45.002 45.100 0.242 0.000 0.891 95 G HN 0.843 nan 8.290 nan 0.000 0.485 96 Y N -1.433 118.948 120.300 0.135 0.000 2.641 96 Y HA 0.734 5.322 4.550 0.064 0.000 0.333 96 Y C -0.299 175.698 175.900 0.162 0.000 1.174 96 Y CA -1.869 56.320 58.100 0.149 0.000 1.057 96 Y CB 0.851 39.403 38.460 0.153 0.000 1.322 96 Y HN 0.846 nan 8.280 nan 0.000 0.457 97 A N 1.744 124.726 122.820 0.271 0.000 2.328 97 A HA 0.519 4.876 4.320 0.063 0.000 0.284 97 A C -0.421 177.375 177.584 0.353 0.000 1.160 97 A CA -0.367 51.803 52.037 0.221 0.000 0.818 97 A CB 0.462 19.458 19.000 -0.007 0.000 1.087 97 A HN 0.743 nan 8.150 nan 0.000 0.504 98 E N 2.115 122.571 120.200 0.426 0.000 2.187 98 E HA 0.541 4.928 4.350 0.063 0.000 0.268 98 E C -1.924 174.971 176.600 0.491 0.000 0.896 98 E CA -0.688 55.984 56.400 0.455 0.000 0.766 98 E CB 1.358 31.226 29.700 0.280 0.000 1.142 98 E HN 0.553 nan 8.360 nan 0.000 0.408 99 L N 5.737 127.171 121.223 0.350 0.000 2.349 99 L HA 0.557 4.934 4.340 0.063 0.000 0.278 99 L C -1.770 175.155 176.870 0.093 0.000 0.996 99 L CA -0.728 54.181 54.840 0.115 0.000 0.825 99 L CB 1.636 43.675 42.059 -0.034 0.000 1.243 99 L HN 0.372 nan 8.230 nan 0.000 0.412 100 V N 6.232 126.182 119.914 0.059 0.000 2.638 100 V HA 0.627 4.785 4.120 0.063 0.000 0.306 100 V C -1.246 174.855 176.094 0.013 0.000 1.052 100 V CA -0.470 61.873 62.300 0.071 0.000 0.885 100 V CB 2.426 34.338 31.823 0.148 0.000 0.999 100 V HN 0.511 nan 8.190 nan 0.000 0.424 101 V N 6.928 126.845 119.914 0.006 0.000 2.364 101 V HA 0.574 4.731 4.120 0.063 0.000 0.272 101 V C -0.126 175.971 176.094 0.005 0.000 1.036 101 V CA -0.267 62.025 62.300 -0.013 0.000 0.880 101 V CB 1.155 32.965 31.823 -0.022 0.000 0.991 101 V HN 0.973 nan 8.190 nan 0.000 0.460 102 E N 3.107 123.310 120.200 0.004 0.000 2.263 102 E HA 0.521 4.908 4.350 0.063 0.000 0.268 102 E C 0.595 177.198 176.600 0.005 0.000 0.884 102 E CA -0.467 55.942 56.400 0.015 0.000 0.766 102 E CB 1.948 31.669 29.700 0.036 0.000 1.196 102 E HN 0.881 nan 8.360 nan 0.000 0.416 103 G N 2.066 110.868 108.800 0.004 0.000 2.305 103 G HA2 -0.240 3.758 3.960 0.063 0.000 0.287 103 G HA3 -0.240 3.758 3.960 0.063 0.000 0.287 103 G C 0.904 175.800 174.900 -0.007 0.000 1.036 103 G CA 0.808 45.908 45.100 -0.000 0.000 0.887 103 G HN 1.277 nan 8.290 nan 0.000 0.505 104 G N -3.456 105.337 108.800 -0.012 0.000 2.159 104 G HA2 0.017 4.014 3.960 0.063 0.000 0.256 104 G HA3 0.017 4.014 3.960 0.063 0.000 0.256 104 G C 0.260 175.144 174.900 -0.026 0.000 0.977 104 G CA 0.517 45.606 45.100 -0.018 0.000 0.652 104 G HN 1.683 nan 8.290 nan 0.000 0.531 105 V N 0.539 120.436 119.914 -0.029 0.000 2.540 105 V HA 0.554 4.712 4.120 0.063 0.000 0.302 105 V C 0.426 176.483 176.094 -0.062 0.000 1.035 105 V CA -0.728 61.545 62.300 -0.044 0.000 0.873 105 V CB 1.948 33.746 31.823 -0.042 0.000 0.992 105 V HN 0.362 nan 8.190 nan 0.000 0.428 106 K N 5.525 125.874 120.400 -0.086 0.000 2.231 106 K HA 0.396 4.753 4.320 0.063 0.000 0.275 106 K C -0.051 176.453 176.600 -0.161 0.000 1.105 106 K CA -0.443 55.775 56.287 -0.115 0.000 0.931 106 K CB 0.296 32.719 32.500 -0.128 0.000 1.296 106 K HN 0.615 nan 8.250 nan 0.000 0.446 107 R N 3.367 123.763 120.500 -0.174 0.000 2.390 107 R HA 0.270 4.648 4.340 0.063 0.000 0.291 107 R C -0.171 175.894 176.300 -0.391 0.000 1.070 107 R CA -0.361 55.539 56.100 -0.333 0.000 1.014 107 R CB 1.007 31.103 30.300 -0.341 0.000 1.007 107 R HN 0.457 nan 8.270 nan 0.000 0.466 108 R N 2.606 122.824 120.500 -0.470 0.000 2.534 108 R HA 0.433 4.810 4.340 0.063 0.000 0.301 108 R C -1.210 175.022 176.300 -0.113 0.000 0.961 108 R CA -0.582 55.425 56.100 -0.155 0.000 0.871 108 R CB 1.339 31.597 30.300 -0.069 0.000 1.170 108 R HN 0.360 nan 8.270 nan 0.000 0.446 109 F N 0.542 120.737 119.950 0.408 0.000 2.599 109 F HA 0.276 4.839 4.527 0.061 0.000 0.311 109 F C 0.243 176.031 175.800 -0.019 0.000 1.076 109 F CA -1.127 56.990 58.000 0.195 0.000 0.937 109 F CB 1.640 40.628 39.000 -0.020 0.000 1.282 109 F HN 0.294 nan 8.300 nan 0.000 0.460 110 N N 1.433 119.907 118.700 -0.377 0.000 2.420 110 N HA 0.339 5.116 4.740 0.063 0.000 0.249 110 N C -1.081 174.205 175.510 -0.374 0.000 1.033 110 N CA 0.242 52.836 53.050 -0.759 0.000 0.944 110 N CB 0.847 38.567 38.487 -1.278 0.000 1.113 110 N HN 0.621 nan 8.380 nan 0.000 0.502 111 T N 1.140 115.479 114.554 -0.358 0.000 2.930 111 T HA 0.638 5.025 4.350 0.063 0.000 0.290 111 T C -0.571 173.956 174.700 -0.288 0.000 1.052 111 T CA -0.675 61.186 62.100 -0.398 0.000 1.017 111 T CB 1.181 69.680 68.868 -0.615 0.000 1.137 111 T HN 0.563 nan 8.240 nan 0.000 0.511 112 S N 0.838 116.472 115.700 -0.110 0.000 2.546 112 S HA 0.842 5.349 4.470 0.063 0.000 0.274 112 S C -0.872 173.809 174.600 0.134 0.000 1.121 112 S CA -0.988 57.258 58.200 0.077 0.000 0.887 112 S CB 0.961 64.237 63.200 0.126 0.000 1.094 112 S HN 0.834 nan 8.310 nan 0.000 0.474 113 I N -0.780 119.915 120.570 0.210 0.000 2.892 113 I HA 0.687 4.894 4.170 0.063 0.000 0.306 113 I C -1.475 174.668 176.117 0.043 0.000 1.078 113 I CA -1.613 59.765 61.300 0.131 0.000 1.032 113 I CB 1.736 39.865 38.000 0.216 0.000 1.229 113 I HN 0.572 nan 8.210 nan 0.000 0.435 114 L N 4.370 125.563 121.223 -0.050 0.000 2.313 114 L HA 0.657 5.035 4.340 0.063 0.000 0.283 114 L C -0.733 176.030 176.870 -0.179 0.000 1.013 114 L CA -0.950 53.862 54.840 -0.046 0.000 0.816 114 L CB 1.861 43.931 42.059 0.019 0.000 1.236 114 L HN 0.386 nan 8.230 nan 0.000 0.419 115 V N 1.798 121.485 119.914 -0.380 0.000 2.495 115 V HA 0.286 4.444 4.120 0.063 0.000 0.298 115 V C -0.342 175.576 176.094 -0.294 0.000 1.031 115 V CA -0.800 61.209 62.300 -0.485 0.000 0.871 115 V CB 1.917 33.054 31.823 -1.144 0.000 0.988 115 V HN 0.822 nan 8.190 nan 0.000 0.432 116 D N 4.297 124.629 120.400 -0.114 0.000 2.478 116 D HA 0.158 4.836 4.640 0.063 0.000 0.269 116 D C 1.007 177.299 176.300 -0.013 0.000 1.232 116 D CA -0.652 53.345 54.000 -0.005 0.000 1.059 116 D CB 0.695 41.507 40.800 0.020 0.000 1.104 116 D HN 0.536 nan 8.370 nan 0.000 0.566 117 K N -0.812 119.610 120.400 0.037 0.000 2.439 117 K HA 0.009 4.366 4.320 0.063 0.000 0.197 117 K C 1.282 177.906 176.600 0.040 0.000 1.041 117 K CA 0.473 56.784 56.287 0.040 0.000 0.970 117 K CB -0.217 32.314 32.500 0.051 0.000 0.773 117 K HN 0.208 nan 8.250 nan 0.000 0.479 118 S N 0.707 116.429 115.700 0.036 0.000 2.461 118 S HA 0.098 4.606 4.470 0.063 0.000 0.228 118 S C 1.438 176.075 174.600 0.061 0.000 1.005 118 S CA 0.589 58.814 58.200 0.042 0.000 0.942 118 S CB 0.131 63.352 63.200 0.035 0.000 0.776 118 S HN 0.691 nan 8.310 nan 0.000 0.514 119 G N 1.425 110.260 108.800 0.059 0.000 2.163 119 G HA2 -0.238 3.759 3.960 0.063 0.000 0.213 119 G HA3 -0.238 3.759 3.960 0.063 0.000 0.213 119 G C -0.029 174.952 174.900 0.135 0.000 0.991 119 G CA -0.064 45.111 45.100 0.124 0.000 0.653 119 G HN 0.479 nan 8.290 nan 0.000 0.518 120 K N 0.701 121.138 120.400 0.062 0.000 2.249 120 K HA 0.556 4.914 4.320 0.063 0.000 0.280 120 K C 0.590 177.200 176.600 0.016 0.000 1.033 120 K CA -0.758 55.556 56.287 0.046 0.000 0.946 120 K CB 0.254 32.766 32.500 0.020 0.000 1.005 120 K HN 0.206 nan 8.250 nan 0.000 0.469 121 I N 5.252 125.847 120.570 0.041 0.000 2.406 121 I HA -0.061 4.146 4.170 0.063 0.000 0.293 121 I C 1.023 177.102 176.117 -0.064 0.000 1.101 121 I CA -0.244 61.057 61.300 0.001 0.000 1.334 121 I CB 0.970 39.004 38.000 0.058 0.000 1.421 121 I HN 0.509 nan 8.210 nan 0.000 0.513 122 V N 5.690 125.528 119.914 -0.126 0.000 3.174 122 V HA 0.280 4.438 4.120 0.063 0.000 0.254 122 V C 0.976 176.822 176.094 -0.412 0.000 1.120 122 V CA 0.956 63.155 62.300 -0.168 0.000 1.114 122 V CB 0.214 31.965 31.823 -0.121 0.000 0.756 122 V HN 0.936 nan 8.190 nan 0.000 0.467 123 G N -0.492 107.978 108.800 -0.551 0.000 2.616 123 G HA2 0.493 4.490 3.960 0.063 0.000 0.294 123 G HA3 0.493 4.490 3.960 0.063 0.000 0.294 123 G C -1.590 172.968 174.900 -0.569 0.000 1.489 123 G CA -0.546 43.844 45.100 -1.184 0.000 0.836 123 G HN 0.031 nan 8.290 nan 0.000 0.527 124 K N -0.661 119.580 120.400 -0.265 0.000 2.400 124 K HA 0.797 5.154 4.320 0.063 0.000 0.246 124 K C -1.872 174.848 176.600 0.200 0.000 0.995 124 K CA -1.057 55.232 56.287 0.002 0.000 0.840 124 K CB 2.492 34.986 32.500 -0.010 0.000 1.293 124 K HN 0.651 nan 8.250 nan 0.000 0.445 125 Y N 0.750 121.050 120.300 -0.001 0.000 2.544 125 Y HA 0.502 5.088 4.550 0.059 0.000 0.342 125 Y C -1.771 174.044 175.900 -0.140 0.000 1.062 125 Y CA -0.797 57.285 58.100 -0.030 0.000 1.023 125 Y CB 1.876 40.362 38.460 0.044 0.000 1.308 125 Y HN 0.590 nan 8.280 nan 0.000 0.457 126 R N 4.078 123.825 120.500 -1.255 0.000 2.502 126 R HA 0.306 4.683 4.340 0.063 0.000 0.300 126 R C -1.247 174.384 176.300 -1.115 0.000 0.984 126 R CA -1.151 54.377 56.100 -0.953 0.000 0.882 126 R CB 1.927 31.695 30.300 -0.887 0.000 1.180 126 R HN 0.660 nan 8.270 nan 0.000 0.444 127 K N 3.147 123.133 120.400 -0.691 0.000 2.473 127 K HA -0.089 4.269 4.320 0.063 0.000 0.277 127 K C 0.558 177.020 176.600 -0.229 0.000 1.052 127 K CA 0.459 56.557 56.287 -0.314 0.000 1.114 127 K CB 0.419 32.852 32.500 -0.112 0.000 0.869 127 K HN 0.591 nan 8.250 nan 0.000 0.481 128 I N 3.007 123.506 120.570 -0.118 0.000 2.494 128 I HA -0.101 4.107 4.170 0.063 0.000 0.250 128 I C 0.215 176.165 176.117 -0.277 0.000 1.112 128 I CA 0.291 61.430 61.300 -0.269 0.000 1.438 128 I CB 0.006 37.715 38.000 -0.484 0.000 1.111 128 I HN 0.610 nan 8.210 nan 0.000 0.431 129 H N 2.248 121.339 119.070 0.035 0.000 2.820 129 H HA 0.399 4.989 4.556 0.057 0.000 0.278 129 H C -0.631 174.741 175.328 0.073 0.000 1.142 129 H CA -0.195 55.834 56.048 -0.032 0.000 1.346 129 H CB 0.210 29.901 29.762 -0.118 0.000 1.438 129 H HN 0.070 nan 8.280 nan 0.000 0.473 130 L N 6.401 127.693 121.223 0.115 0.000 2.260 130 L HA 0.339 4.716 4.340 0.063 0.000 0.289 130 L C -1.990 174.937 176.870 0.095 0.000 1.057 130 L CA -2.002 52.905 54.840 0.112 0.000 0.811 130 L CB 0.863 42.974 42.059 0.086 0.000 1.184 130 L HN 0.455 nan 8.230 nan 0.000 0.429 131 P HA 0.453 nan 4.420 nan 0.000 0.279 131 P C 0.311 177.445 177.300 -0.277 0.000 1.276 131 P CA 0.237 63.345 63.100 0.014 0.000 0.801 131 P CB 1.785 33.566 31.700 0.134 0.000 1.127 132 G N -0.428 108.257 108.800 -0.191 0.000 2.503 132 G HA2 -0.066 3.932 3.960 0.063 0.000 0.235 132 G HA3 -0.066 3.932 3.960 0.063 0.000 0.235 132 G C -0.621 174.302 174.900 0.039 0.000 1.179 132 G CA 0.145 45.134 45.100 -0.185 0.000 0.944 132 G HN 1.153 nan 8.290 nan 0.000 0.580 133 H N -0.576 118.418 119.070 -0.127 0.000 2.990 133 H HA 0.635 5.228 4.556 0.062 0.000 0.336 133 H C 0.493 175.766 175.328 -0.092 0.000 1.306 133 H CA -0.317 55.680 56.048 -0.085 0.000 1.118 133 H CB 1.038 30.747 29.762 -0.088 0.000 1.856 133 H HN 0.555 nan 8.280 nan 0.000 0.538 134 K N -0.449 119.937 120.400 -0.023 0.000 2.308 134 K HA 0.113 4.471 4.320 0.063 0.000 0.197 134 K C 0.006 176.596 176.600 -0.017 0.000 1.049 134 K CA 0.486 56.733 56.287 -0.067 0.000 0.991 134 K CB 0.579 33.071 32.500 -0.013 0.000 0.836 134 K HN 0.425 nan 8.250 nan 0.000 0.500 135 E N -0.022 120.231 120.200 0.087 0.000 2.263 135 E HA 0.100 4.487 4.350 0.063 0.000 0.264 135 E C -1.179 175.521 176.600 0.166 0.000 0.923 135 E CA -1.002 55.462 56.400 0.106 0.000 0.802 135 E CB 0.976 30.718 29.700 0.069 0.000 1.228 135 E HN -0.002 nan 8.360 nan 0.000 0.417 136 Y N 1.295 121.559 120.300 -0.059 0.000 2.810 136 Y HA -0.108 4.479 4.550 0.063 0.000 0.332 136 Y C -0.096 175.746 175.900 -0.098 0.000 1.243 136 Y CA 0.968 58.998 58.100 -0.116 0.000 1.537 136 Y CB 0.458 38.648 38.460 -0.449 0.000 1.265 136 Y HN 0.323 nan 8.280 nan 0.000 0.572 137 E N 5.322 125.040 120.200 -0.804 0.000 2.186 137 E HA 0.379 4.767 4.350 0.063 0.000 0.255 137 E C 0.202 176.234 176.600 -0.946 0.000 0.881 137 E CA -0.118 55.812 56.400 -0.784 0.000 0.752 137 E CB 1.381 30.576 29.700 -0.842 0.000 1.176 137 E HN 0.883 nan 8.360 nan 0.000 0.421 138 A N 3.165 125.586 122.820 -0.664 0.000 1.933 138 A HA -0.220 4.138 4.320 0.063 0.000 0.218 138 A C 1.641 179.117 177.584 -0.181 0.000 1.175 138 A CA 1.304 53.152 52.037 -0.314 0.000 0.628 138 A CB -0.592 18.438 19.000 0.050 0.000 0.814 138 A HN 0.747 nan 8.150 nan 0.000 0.444 139 Y N 1.544 121.747 120.300 -0.162 0.000 2.542 139 Y HA 0.257 4.844 4.550 0.062 0.000 0.326 139 Y C 0.498 176.305 175.900 -0.155 0.000 1.218 139 Y CA -0.555 57.473 58.100 -0.119 0.000 1.277 139 Y CB -0.938 37.470 38.460 -0.087 0.000 1.064 139 Y HN 0.429 nan 8.280 nan 0.000 0.499 140 R N 0.512 120.929 120.500 -0.138 0.000 2.589 140 R HA 0.425 4.803 4.340 0.063 0.000 0.293 140 R C -2.479 173.750 176.300 -0.118 0.000 0.963 140 R CA -1.926 54.087 56.100 -0.146 0.000 0.905 140 R CB 1.274 31.386 30.300 -0.313 0.000 1.144 140 R HN -0.064 nan 8.270 nan 0.000 0.459 141 P HA -0.028 nan 4.420 nan 0.000 0.220 141 P C -0.256 177.158 177.300 0.191 0.000 1.152 141 P CA 0.896 64.047 63.100 0.084 0.000 0.812 141 P CB 0.034 31.842 31.700 0.180 0.000 0.792 142 F N -2.013 117.997 119.950 0.101 0.000 2.578 142 F HA 0.622 5.186 4.527 0.062 0.000 0.311 142 F C -0.212 175.643 175.800 0.091 0.000 1.094 142 F CA -1.711 56.341 58.000 0.086 0.000 0.923 142 F CB 0.550 39.582 39.000 0.054 0.000 1.230 142 F HN -0.372 nan 8.300 nan 0.000 0.450 143 Q N 1.418 121.353 119.800 0.225 0.000 2.382 143 Q HA 0.190 4.567 4.340 0.063 0.000 0.229 143 Q C -1.017 175.190 176.000 0.345 0.000 1.006 143 Q CA -0.113 55.838 55.803 0.245 0.000 0.916 143 Q CB 0.986 29.867 28.738 0.238 0.000 1.235 143 Q HN 1.037 nan 8.270 nan 0.000 0.512 144 H N 0.889 120.074 119.070 0.191 0.000 2.488 144 H HA 0.301 4.895 4.556 0.064 0.000 0.237 144 H C -0.439 174.697 175.328 -0.319 0.000 1.395 144 H CA -0.138 55.961 56.048 0.085 0.000 1.491 144 H CB -0.105 29.795 29.762 0.230 0.000 1.567 144 H HN 0.365 nan 8.280 nan 0.000 0.508 145 L N 3.206 124.277 121.223 -0.255 0.000 2.928 145 L HA 0.145 4.523 4.340 0.063 0.000 0.236 145 L C 1.483 178.042 176.870 -0.518 0.000 1.290 145 L CA 0.110 54.588 54.840 -0.603 0.000 1.099 145 L CB 0.069 41.670 42.059 -0.763 0.000 1.437 145 L HN 0.603 nan 8.230 nan 0.000 0.493 146 E N 0.408 120.471 120.200 -0.229 0.000 2.110 146 E HA -0.204 4.183 4.350 0.063 0.000 0.193 146 E C 1.595 178.217 176.600 0.036 0.000 0.988 146 E CA 1.039 57.465 56.400 0.043 0.000 0.804 146 E CB 0.158 29.965 29.700 0.179 0.000 0.745 146 E HN 0.487 nan 8.360 nan 0.000 0.458 147 K N 0.389 120.733 120.400 -0.094 0.000 2.283 147 K HA -0.111 4.247 4.320 0.063 0.000 0.202 147 K C 2.170 178.727 176.600 -0.072 0.000 1.048 147 K CA 0.598 56.858 56.287 -0.044 0.000 0.948 147 K CB -0.006 32.461 32.500 -0.056 0.000 0.742 147 K HN -0.016 nan 8.250 nan 0.000 0.458 148 R N -0.072 120.304 120.500 -0.206 0.000 2.112 148 R HA -0.045 4.332 4.340 0.063 0.000 0.216 148 R C 1.110 177.374 176.300 -0.061 0.000 1.080 148 R CA 0.924 56.911 56.100 -0.189 0.000 0.996 148 R CB 0.208 30.279 30.300 -0.383 0.000 0.902 148 R HN 0.145 nan 8.270 nan 0.000 0.449 149 Y N -1.142 119.081 120.300 -0.127 0.000 2.466 149 Y HA 0.283 4.871 4.550 0.063 0.000 0.272 149 Y C -0.368 175.249 175.900 -0.472 0.000 1.169 149 Y CA -0.330 57.600 58.100 -0.282 0.000 1.285 149 Y CB 0.275 38.496 38.460 -0.398 0.000 1.078 149 Y HN -0.131 nan 8.280 nan 0.000 0.523 150 F N -0.460 119.605 119.950 0.192 0.000 2.643 150 F HA 0.426 4.990 4.527 0.062 0.000 0.314 150 F C -0.260 175.549 175.800 0.015 0.000 1.096 150 F CA -2.002 56.066 58.000 0.112 0.000 0.953 150 F CB 1.524 40.602 39.000 0.129 0.000 1.345 150 F HN -0.175 nan 8.300 nan 0.000 0.468 151 E N 0.864 121.164 120.200 0.166 0.000 2.299 151 E HA 0.676 5.063 4.350 0.063 0.000 0.265 151 E C -3.090 173.597 176.600 0.144 0.000 0.911 151 E CA -2.504 53.941 56.400 0.075 0.000 0.789 151 E CB 2.031 31.700 29.700 -0.053 0.000 1.246 151 E HN 0.093 nan 8.360 nan 0.000 0.427 152 P HA 0.098 nan 4.420 nan 0.000 0.268 152 P C 0.115 177.451 177.300 0.060 0.000 1.205 152 P CA 0.047 63.158 63.100 0.017 0.000 0.771 152 P CB 0.601 32.255 31.700 -0.076 0.000 0.858 153 G N 2.048 110.783 108.800 -0.109 0.000 2.562 153 G HA2 0.101 4.098 3.960 0.063 0.000 0.233 153 G HA3 0.101 4.098 3.960 0.063 0.000 0.233 153 G C 0.200 174.949 174.900 -0.250 0.000 1.266 153 G CA -0.307 44.619 45.100 -0.290 0.000 0.852 153 G HN 0.611 nan 8.290 nan 0.000 0.581 154 D N 0.310 120.517 120.400 -0.323 0.000 2.538 154 D HA 0.045 4.723 4.640 0.063 0.000 0.231 154 D C 1.150 177.315 176.300 -0.224 0.000 1.229 154 D CA -0.149 53.732 54.000 -0.198 0.000 0.828 154 D CB 0.015 40.771 40.800 -0.073 0.000 1.035 154 D HN 0.328 nan 8.370 nan 0.000 0.495 155 L N -0.216 120.837 121.223 -0.283 0.000 2.906 155 L HA 0.434 4.811 4.340 0.063 0.000 0.255 155 L C 1.282 178.069 176.870 -0.139 0.000 1.166 155 L CA -0.051 54.685 54.840 -0.174 0.000 0.977 155 L CB 0.340 42.314 42.059 -0.142 0.000 1.313 155 L HN 0.240 nan 8.230 nan 0.000 0.549 156 G N 1.084 109.745 108.800 -0.232 0.000 2.569 156 G HA2 -0.318 3.679 3.960 0.063 0.000 0.259 156 G HA3 -0.318 3.679 3.960 0.063 0.000 0.259 156 G C -0.426 174.301 174.900 -0.288 0.000 1.263 156 G CA -0.217 44.716 45.100 -0.279 0.000 0.928 156 G HN 0.109 nan 8.290 nan 0.000 0.572 157 F N 2.599 122.580 119.950 0.051 0.000 2.366 157 F HA 0.458 5.017 4.527 0.053 0.000 0.357 157 F C -1.584 174.159 175.800 -0.094 0.000 1.107 157 F CA -1.375 56.618 58.000 -0.012 0.000 1.208 157 F CB 1.940 40.900 39.000 -0.067 0.000 1.464 157 F HN 0.286 nan 8.300 nan 0.000 0.501 158 P HA 0.277 nan 4.420 nan 0.000 0.281 158 P C -0.717 176.365 177.300 -0.364 0.000 1.249 158 P CA -0.296 62.649 63.100 -0.257 0.000 0.810 158 P CB 2.573 33.988 31.700 -0.475 0.000 1.008 159 V N 3.011 122.668 119.914 -0.427 0.000 2.487 159 V HA 0.357 4.515 4.120 0.063 0.000 0.298 159 V C -0.792 175.094 176.094 -0.347 0.000 1.028 159 V CA -0.382 61.751 62.300 -0.278 0.000 0.860 159 V CB 1.100 32.855 31.823 -0.113 0.000 0.991 159 V HN 0.423 nan 8.190 nan 0.000 0.427 160 Y N 1.271 121.569 120.300 -0.004 0.000 2.446 160 Y HA 0.479 5.069 4.550 0.065 0.000 0.345 160 Y C 0.189 176.077 175.900 -0.019 0.000 0.984 160 Y CA -1.310 56.788 58.100 -0.004 0.000 1.058 160 Y CB 1.391 39.852 38.460 0.000 0.000 1.220 160 Y HN 0.548 nan 8.280 nan 0.000 0.455 161 D N 2.347 122.836 120.400 0.148 0.000 2.371 161 D HA 0.275 4.953 4.640 0.063 0.000 0.256 161 D C -0.834 175.501 176.300 0.058 0.000 1.193 161 D CA 0.414 54.457 54.000 0.071 0.000 0.881 161 D CB 1.160 41.994 40.800 0.057 0.000 1.143 161 D HN 0.177 nan 8.370 nan 0.000 0.473 162 V N 4.305 124.227 119.914 0.013 0.000 2.398 162 V HA 0.141 4.299 4.120 0.063 0.000 0.282 162 V C 0.220 176.306 176.094 -0.014 0.000 1.014 162 V CA -0.742 61.557 62.300 -0.001 0.000 0.838 162 V CB 1.295 33.096 31.823 -0.038 0.000 1.018 162 V HN 0.577 nan 8.190 nan 0.000 0.432 163 D N 3.911 124.317 120.400 0.011 0.000 3.798 163 D HA -0.293 4.384 4.640 0.063 0.000 0.150 163 D C 1.497 177.794 176.300 -0.005 0.000 0.953 163 D CA 1.783 55.789 54.000 0.010 0.000 1.089 163 D CB -0.674 40.142 40.800 0.025 0.000 0.535 163 D HN 0.756 nan 8.370 nan 0.000 0.563 164 A N 0.520 123.330 122.820 -0.017 0.000 2.251 164 A HA 0.522 4.879 4.320 0.063 0.000 0.209 164 A C 0.781 178.348 177.584 -0.029 0.000 1.187 164 A CA 1.577 53.602 52.037 -0.019 0.000 0.823 164 A CB -0.095 18.892 19.000 -0.022 0.000 0.846 164 A HN 0.702 nan 8.150 nan 0.000 0.486 165 A N 0.029 122.819 122.820 -0.050 0.000 2.355 165 A HA 0.621 4.979 4.320 0.063 0.000 0.324 165 A C -0.391 177.168 177.584 -0.042 0.000 1.117 165 A CA -0.752 51.249 52.037 -0.060 0.000 0.785 165 A CB 0.736 19.661 19.000 -0.126 0.000 1.254 165 A HN 0.257 nan 8.150 nan 0.000 0.453 166 K N 2.125 122.514 120.400 -0.019 0.000 2.292 166 K HA 0.397 4.754 4.320 0.063 0.000 0.290 166 K C -0.856 175.737 176.600 -0.013 0.000 1.083 166 K CA 0.508 56.794 56.287 -0.003 0.000 0.918 166 K CB 0.493 32.997 32.500 0.008 0.000 1.089 166 K HN 0.677 nan 8.250 nan 0.000 0.473 167 M N 1.660 121.253 119.600 -0.013 0.000 2.364 167 M HA 0.363 4.881 4.480 0.063 0.000 0.334 167 M C 0.318 176.632 176.300 0.024 0.000 1.107 167 M CA -0.794 54.487 55.300 -0.032 0.000 0.988 167 M CB 2.137 34.662 32.600 -0.126 0.000 1.673 167 M HN 0.624 nan 8.290 nan 0.000 0.441 168 G N 2.835 111.634 108.800 -0.002 0.000 2.453 168 G HA2 0.828 4.826 3.960 0.063 0.000 0.323 168 G HA3 0.828 4.826 3.960 0.063 0.000 0.323 168 G C -1.090 173.776 174.900 -0.058 0.000 1.198 168 G CA -0.757 44.330 45.100 -0.022 0.000 0.959 168 G HN 0.632 nan 8.290 nan 0.000 0.482 169 M N 0.776 120.308 119.600 -0.114 0.000 2.508 169 M HA 0.566 5.083 4.480 0.063 0.000 0.327 169 M C -0.778 175.264 176.300 -0.431 0.000 1.160 169 M CA -0.664 54.500 55.300 -0.227 0.000 0.980 169 M CB 2.142 34.697 32.600 -0.074 0.000 1.693 169 M HN 0.601 nan 8.290 nan 0.000 0.452 170 F N 0.498 120.263 119.950 -0.310 0.000 2.631 170 F HA 0.911 5.475 4.527 0.062 0.000 0.328 170 F C -1.384 174.456 175.800 0.068 0.000 1.067 170 F CA -1.307 56.540 58.000 -0.255 0.000 0.969 170 F CB 1.017 39.833 39.000 -0.308 0.000 1.332 170 F HN 0.397 nan 8.300 nan 0.000 0.490 171 I N 2.531 123.388 120.570 0.479 0.000 2.468 171 I HA 0.301 4.508 4.170 0.063 0.000 0.285 171 I C 0.330 176.757 176.117 0.518 0.000 1.039 171 I CA -0.788 60.744 61.300 0.386 0.000 1.074 171 I CB 1.216 39.392 38.000 0.293 0.000 1.228 171 I HN 1.232 nan 8.210 nan 0.000 0.436 172 C N 4.847 124.484 119.300 0.561 0.000 0.517 172 C HA -0.361 4.136 4.460 0.063 0.000 0.032 172 C C 2.616 177.833 174.990 0.377 0.000 0.265 172 C CA 1.900 61.200 59.018 0.470 0.000 0.530 172 C CB -1.435 26.517 27.740 0.353 0.000 3.212 172 C HN 1.067 nan 8.230 nan 0.000 1.114 173 N N 1.040 119.938 118.700 0.330 0.000 2.247 173 N HA -0.184 4.593 4.740 0.063 0.000 0.189 173 N C 1.052 176.789 175.510 0.379 0.000 1.009 173 N CA 2.357 55.598 53.050 0.317 0.000 0.872 173 N CB -0.644 38.062 38.487 0.365 0.000 0.980 173 N HN 0.765 nan 8.380 nan 0.000 0.436 174 D N 0.711 121.370 120.400 0.431 0.000 2.158 174 D HA -0.217 4.460 4.640 0.063 0.000 0.197 174 D C 1.943 178.334 176.300 0.151 0.000 0.995 174 D CA 0.952 55.204 54.000 0.419 0.000 0.846 174 D CB -0.326 40.779 40.800 0.510 0.000 0.941 174 D HN 0.660 nan 8.370 nan 0.000 0.456 175 R N 0.980 121.442 120.500 -0.064 0.000 2.285 175 R HA 0.004 4.381 4.340 0.063 0.000 0.213 175 R C 1.620 177.956 176.300 0.060 0.000 1.068 175 R CA 0.654 56.591 56.100 -0.272 0.000 1.004 175 R CB -0.231 29.681 30.300 -0.646 0.000 0.873 175 R HN 0.139 nan 8.270 nan 0.000 0.467 176 R N -0.243 120.221 120.500 -0.061 0.000 2.236 176 R HA 0.025 4.402 4.340 0.063 0.000 0.208 176 R C -0.315 175.734 176.300 -0.419 0.000 1.036 176 R CA 0.531 56.459 56.100 -0.287 0.000 1.001 176 R CB 0.061 30.081 30.300 -0.466 0.000 0.896 176 R HN 0.177 nan 8.270 nan 0.000 0.464 177 W N 2.111 123.321 121.300 -0.150 0.000 2.314 177 W HA 0.274 4.970 4.660 0.060 0.000 0.310 177 W C -1.575 174.916 176.519 -0.045 0.000 1.075 177 W CA -2.552 54.677 57.345 -0.193 0.000 1.253 177 W CB 1.024 30.194 29.460 -0.483 0.000 1.238 177 W HN -0.152 nan 8.180 nan 0.000 0.440 178 P HA -0.208 nan 4.420 nan 0.000 0.219 178 P C 0.740 178.090 177.300 0.084 0.000 1.146 178 P CA 1.650 64.791 63.100 0.068 0.000 0.808 178 P CB 0.530 32.190 31.700 -0.067 0.000 0.779 179 E N -0.411 119.837 120.200 0.080 0.000 2.077 179 E HA -0.113 4.274 4.350 0.063 0.000 0.193 179 E C 2.154 178.637 176.600 -0.195 0.000 0.989 179 E CA 1.672 58.066 56.400 -0.010 0.000 0.800 179 E CB -1.202 28.541 29.700 0.070 0.000 0.746 179 E HN 0.193 nan 8.360 nan 0.000 0.452 180 T N -0.010 114.389 114.554 -0.259 0.000 2.597 180 T HA -0.222 4.165 4.350 0.063 0.000 0.267 180 T C 1.354 175.740 174.700 -0.523 0.000 1.053 180 T CA 1.826 63.501 62.100 -0.709 0.000 1.165 180 T CB -0.545 68.085 68.868 -0.396 0.000 0.863 180 T HN 0.330 nan 8.240 nan 0.000 0.427 181 W N 1.092 122.232 121.300 -0.267 0.000 2.381 181 W HA 0.029 4.723 4.660 0.057 0.000 0.301 181 W C 2.794 179.223 176.519 -0.151 0.000 1.205 181 W CA 0.529 57.765 57.345 -0.181 0.000 1.285 181 W CB -0.367 28.994 29.460 -0.164 0.000 1.133 181 W HN 0.085 nan 8.180 nan 0.000 0.521 182 R N 0.692 121.241 120.500 0.082 0.000 2.075 182 R HA -0.125 4.253 4.340 0.063 0.000 0.232 182 R C 1.811 178.107 176.300 -0.006 0.000 1.126 182 R CA 1.791 57.898 56.100 0.013 0.000 0.963 182 R CB -1.092 29.162 30.300 -0.076 0.000 0.858 182 R HN 0.075 nan 8.270 nan 0.000 0.435 183 V N 0.792 120.660 119.914 -0.076 0.000 2.332 183 V HA -0.289 3.869 4.120 0.063 0.000 0.248 183 V C 2.290 178.387 176.094 0.005 0.000 1.055 183 V CA 2.279 64.561 62.300 -0.030 0.000 1.038 183 V CB -0.426 31.365 31.823 -0.054 0.000 0.651 183 V HN 0.388 nan 8.190 nan 0.000 0.450 184 M N -0.134 119.445 119.600 -0.035 0.000 2.236 184 M HA 0.016 4.534 4.480 0.063 0.000 0.266 184 M C 2.308 178.643 176.300 0.059 0.000 1.070 184 M CA 1.690 56.989 55.300 -0.002 0.000 1.137 184 M CB -0.780 31.791 32.600 -0.048 0.000 1.378 184 M HN 0.459 nan 8.290 nan 0.000 0.426 185 G N 0.755 109.621 108.800 0.111 0.000 2.442 185 G HA2 -0.179 3.819 3.960 0.063 0.000 0.219 185 G HA3 -0.179 3.819 3.960 0.063 0.000 0.219 185 G C 1.492 176.538 174.900 0.243 0.000 1.141 185 G CA 0.622 45.829 45.100 0.178 0.000 0.763 185 G HN 0.344 nan 8.290 nan 0.000 0.554 186 L N -0.465 120.907 121.223 0.248 0.000 2.291 186 L HA 0.078 4.456 4.340 0.063 0.000 0.214 186 L C 2.447 179.402 176.870 0.141 0.000 1.120 186 L CA 0.727 55.720 54.840 0.255 0.000 0.799 186 L CB -0.009 42.132 42.059 0.137 0.000 0.925 186 L HN 0.170 nan 8.230 nan 0.000 0.446 187 K N -0.082 120.369 120.400 0.086 0.000 2.444 187 K HA 0.163 4.521 4.320 0.063 0.000 0.193 187 K C 1.024 177.643 176.600 0.031 0.000 1.024 187 K CA 0.519 56.831 56.287 0.042 0.000 1.077 187 K CB 0.340 32.846 32.500 0.009 0.000 0.833 187 K HN 0.295 nan 8.250 nan 0.000 0.517 188 G N 1.518 110.343 108.800 0.043 0.000 2.182 188 G HA2 -0.299 3.699 3.960 0.063 0.000 0.248 188 G HA3 -0.299 3.699 3.960 0.063 0.000 0.248 188 G C 0.129 175.042 174.900 0.022 0.000 1.042 188 G CA 0.016 45.127 45.100 0.019 0.000 0.775 188 G HN 0.429 nan 8.290 nan 0.000 0.501 189 A N -0.611 122.229 122.820 0.033 0.000 2.546 189 A HA 0.558 4.915 4.320 0.063 0.000 0.243 189 A C 1.120 178.746 177.584 0.070 0.000 1.063 189 A CA 1.274 53.336 52.037 0.042 0.000 0.757 189 A CB 0.240 19.267 19.000 0.046 0.000 0.991 189 A HN 0.603 nan 8.150 nan 0.000 0.503 190 E N 1.640 121.887 120.200 0.078 0.000 2.127 190 E HA 0.149 4.537 4.350 0.063 0.000 0.191 190 E C -0.226 176.506 176.600 0.220 0.000 0.964 190 E CA 0.634 57.120 56.400 0.143 0.000 0.832 190 E CB 0.179 29.944 29.700 0.108 0.000 0.790 190 E HN 0.768 nan 8.360 nan 0.000 0.465 191 I N 1.428 122.074 120.570 0.126 0.000 2.509 191 I HA 0.345 4.553 4.170 0.063 0.000 0.293 191 I C -0.722 175.457 176.117 0.104 0.000 1.020 191 I CA -0.618 60.768 61.300 0.144 0.000 1.088 191 I CB 2.142 40.148 38.000 0.009 0.000 1.267 191 I HN -0.097 nan 8.210 nan 0.000 0.430 192 I N 6.076 126.750 120.570 0.173 0.000 2.418 192 I HA 0.463 4.671 4.170 0.063 0.000 0.287 192 I C -0.632 175.583 176.117 0.165 0.000 1.008 192 I CA -0.462 60.901 61.300 0.106 0.000 1.104 192 I CB 1.586 39.622 38.000 0.060 0.000 1.264 192 I HN 0.696 nan 8.210 nan 0.000 0.438 193 C N 3.218 122.523 119.300 0.009 0.000 3.086 193 C HA 1.056 5.553 4.460 0.063 0.000 0.311 193 C C -0.069 174.525 174.990 -0.660 0.000 1.260 193 C CA -0.441 58.518 59.018 -0.097 0.000 1.426 193 C CB 0.969 28.723 27.740 0.023 0.000 1.826 193 C HN 1.019 nan 8.230 nan 0.000 0.474 194 G N 0.071 108.347 108.800 -0.873 0.000 2.430 194 G HA2 0.796 4.794 3.960 0.063 0.000 0.300 194 G HA3 0.796 4.794 3.960 0.063 0.000 0.300 194 G C -0.734 173.977 174.900 -0.315 0.000 1.330 194 G CA 0.125 44.678 45.100 -0.911 0.000 0.813 194 G HN 1.735 nan 8.290 nan 0.000 0.487 195 G N -1.819 106.949 108.800 -0.053 0.000 3.013 195 G HA2 0.945 4.942 3.960 0.063 0.000 0.278 195 G HA3 0.945 4.942 3.960 0.063 0.000 0.278 195 G C -1.317 173.792 174.900 0.348 0.000 1.353 195 G CA -0.407 44.791 45.100 0.163 0.000 1.043 195 G HN 1.767 nan 8.290 nan 0.000 0.523 196 Y N -2.529 117.852 120.300 0.135 0.000 2.620 196 Y HA 0.644 5.232 4.550 0.063 0.000 0.331 196 Y C -1.612 174.281 175.900 -0.011 0.000 1.173 196 Y CA -1.762 56.400 58.100 0.102 0.000 1.076 196 Y CB 0.868 39.405 38.460 0.127 0.000 1.336 196 Y HN 0.404 nan 8.280 nan 0.000 0.459 197 N N 0.818 119.527 118.700 0.015 0.000 2.531 197 N HA 0.577 5.354 4.740 0.063 0.000 0.268 197 N C -1.680 173.730 175.510 -0.167 0.000 1.023 197 N CA -0.677 52.228 53.050 -0.241 0.000 0.896 197 N CB 2.198 40.284 38.487 -0.668 0.000 1.233 197 N HN 0.700 nan 8.380 nan 0.000 0.512 198 T N 2.444 116.987 114.554 -0.018 0.000 2.892 198 T HA 0.407 4.795 4.350 0.063 0.000 0.311 198 T C -2.627 172.031 174.700 -0.071 0.000 1.033 198 T CA -1.292 60.797 62.100 -0.018 0.000 0.991 198 T CB 1.536 70.443 68.868 0.064 0.000 0.981 198 T HN 0.132 nan 8.240 nan 0.000 0.457 199 P HA 0.123 nan 4.420 nan 0.000 0.269 199 P C 1.082 178.391 177.300 0.015 0.000 1.215 199 P CA -0.206 62.836 63.100 -0.097 0.000 0.780 199 P CB 0.460 32.118 31.700 -0.070 0.000 0.898 200 T N -2.980 111.595 114.554 0.035 0.000 3.107 200 T HA 0.016 4.403 4.350 0.063 0.000 0.249 200 T C 0.473 175.286 174.700 0.189 0.000 1.096 200 T CA 0.477 62.631 62.100 0.089 0.000 1.012 200 T CB -0.584 68.321 68.868 0.061 0.000 0.977 200 T HN 0.456 nan 8.240 nan 0.000 0.527 201 H N 1.080 120.230 119.070 0.134 0.000 2.538 201 H HA 0.430 5.024 4.556 0.064 0.000 0.353 201 H C -1.397 174.093 175.328 0.270 0.000 1.109 201 H CA -0.740 55.429 56.048 0.203 0.000 1.192 201 H CB 1.448 31.360 29.762 0.249 0.000 1.555 201 H HN 0.181 nan 8.280 nan 0.000 0.518 202 N N 6.072 124.486 118.700 -0.477 0.000 2.573 202 N HA 0.163 4.940 4.740 0.063 0.000 0.262 202 N C -2.374 172.791 175.510 -0.576 0.000 1.029 202 N CA -1.792 51.047 53.050 -0.351 0.000 0.882 202 N CB 2.205 40.636 38.487 -0.095 0.000 1.204 202 N HN 0.371 nan 8.380 nan 0.000 0.519 203 P HA -0.096 nan 4.420 nan 0.000 0.216 203 P C -1.549 175.659 177.300 -0.153 0.000 1.153 203 P CA 1.414 64.295 63.100 -0.364 0.000 0.858 203 P CB -0.329 31.189 31.700 -0.303 0.000 0.789 204 P HA 0.016 nan 4.420 nan 0.000 0.224 204 P C 0.184 177.424 177.300 -0.100 0.000 1.157 204 P CA 1.255 64.317 63.100 -0.064 0.000 0.799 204 P CB 0.293 31.976 31.700 -0.030 0.000 0.809 205 V N 2.594 122.425 119.914 -0.138 0.000 2.464 205 V HA 0.156 4.314 4.120 0.063 0.000 0.255 205 V C -1.630 174.369 176.094 -0.159 0.000 0.946 205 V CA -0.964 61.217 62.300 -0.199 0.000 0.988 205 V CB 1.442 33.070 31.823 -0.325 0.000 1.210 205 V HN 0.006 nan 8.190 nan 0.000 0.523 206 P HA -0.171 nan 4.420 nan 0.000 0.226 206 P C 1.369 178.740 177.300 0.118 0.000 1.153 206 P CA 0.864 64.002 63.100 0.063 0.000 0.777 206 P CB 0.350 32.152 31.700 0.170 0.000 0.794 207 Q N -0.142 119.697 119.800 0.065 0.000 2.500 207 Q HA -0.159 4.218 4.340 0.063 0.000 0.213 207 Q C 0.842 177.036 176.000 0.323 0.000 0.974 207 Q CA 1.291 57.195 55.803 0.168 0.000 0.918 207 Q CB -1.330 27.481 28.738 0.121 0.000 0.980 207 Q HN 0.540 nan 8.270 nan 0.000 0.505 208 H N -0.220 118.901 119.070 0.084 0.000 2.652 208 H HA 0.114 4.707 4.556 0.062 0.000 0.274 208 H C 0.567 175.876 175.328 -0.032 0.000 1.021 208 H CA -0.311 55.737 56.048 0.000 0.000 1.187 208 H CB 0.719 30.540 29.762 0.098 0.000 1.505 208 H HN 0.194 nan 8.280 nan 0.000 0.530 209 D N 0.791 121.308 120.400 0.194 0.000 2.149 209 D HA -0.164 4.513 4.640 0.063 0.000 0.198 209 D C 1.953 178.332 176.300 0.132 0.000 0.990 209 D CA 1.192 55.299 54.000 0.179 0.000 0.839 209 D CB -0.248 40.702 40.800 0.250 0.000 0.948 209 D HN 0.703 nan 8.370 nan 0.000 0.460 210 H N -0.380 118.737 119.070 0.079 0.000 2.543 210 H HA 0.117 4.711 4.556 0.063 0.000 0.269 210 H C 1.326 176.656 175.328 0.002 0.000 1.005 210 H CA 0.164 56.234 56.048 0.036 0.000 1.146 210 H CB -0.475 29.296 29.762 0.014 0.000 1.353 210 H HN 0.184 nan 8.280 nan 0.000 0.595 211 L N 0.645 121.622 121.223 -0.410 0.000 2.769 211 L HA 0.123 4.501 4.340 0.063 0.000 0.240 211 L C 1.550 178.327 176.870 -0.155 0.000 1.163 211 L CA -0.090 54.531 54.840 -0.365 0.000 0.962 211 L CB 0.274 41.934 42.059 -0.665 0.000 1.258 211 L HN 0.090 nan 8.230 nan 0.000 0.513 212 T N -0.652 113.901 114.554 -0.002 0.000 2.684 212 T HA -0.228 4.160 4.350 0.063 0.000 0.267 212 T C 2.110 176.880 174.700 0.117 0.000 1.036 212 T CA 2.131 64.281 62.100 0.082 0.000 1.148 212 T CB -0.017 68.900 68.868 0.083 0.000 0.863 212 T HN 0.366 nan 8.240 nan 0.000 0.436 213 S N 0.610 116.394 115.700 0.140 0.000 2.355 213 S HA -0.111 4.397 4.470 0.063 0.000 0.222 213 S C 1.815 176.537 174.600 0.202 0.000 1.031 213 S CA 1.115 59.466 58.200 0.252 0.000 0.993 213 S CB -0.679 62.735 63.200 0.356 0.000 0.859 213 S HN 0.426 nan 8.310 nan 0.000 0.453 214 F N 2.997 122.930 119.950 -0.028 0.000 2.043 214 F HA -0.232 4.333 4.527 0.064 0.000 0.297 214 F C 2.345 178.107 175.800 -0.064 0.000 1.118 214 F CA 2.591 60.525 58.000 -0.109 0.000 1.202 214 F CB -1.083 37.776 39.000 -0.234 0.000 0.965 214 F HN 0.345 nan 8.300 nan 0.000 0.482 215 H N -0.729 118.212 119.070 -0.215 0.000 2.352 215 H HA -0.195 4.399 4.556 0.065 0.000 0.299 215 H C 2.435 177.606 175.328 -0.261 0.000 1.097 215 H CA 1.839 57.678 56.048 -0.349 0.000 1.311 215 H CB -1.312 28.365 29.762 -0.142 0.000 1.377 215 H HN 0.585 nan 8.280 nan 0.000 0.504 216 H N 0.723 119.744 119.070 -0.083 0.000 2.321 216 H HA -0.081 4.512 4.556 0.062 0.000 0.300 216 H C 2.189 177.412 175.328 -0.176 0.000 1.087 216 H CA 1.394 57.350 56.048 -0.154 0.000 1.319 216 H CB -0.075 29.594 29.762 -0.154 0.000 1.379 216 H HN 0.222 nan 8.280 nan 0.000 0.501 217 L N 0.328 121.317 121.223 -0.390 0.000 2.056 217 L HA -0.164 4.214 4.340 0.063 0.000 0.207 217 L C 2.939 179.575 176.870 -0.390 0.000 1.078 217 L CA 0.637 55.205 54.840 -0.454 0.000 0.749 217 L CB -0.432 41.474 42.059 -0.255 0.000 0.901 217 L HN 0.249 nan 8.230 nan 0.000 0.433 218 L N -0.367 120.598 121.223 -0.431 0.000 2.051 218 L HA -0.256 4.121 4.340 0.063 0.000 0.214 218 L C 2.558 179.191 176.870 -0.395 0.000 1.076 218 L CA 1.932 56.497 54.840 -0.459 0.000 0.758 218 L CB -0.534 41.098 42.059 -0.711 0.000 0.890 218 L HN 0.103 nan 8.230 nan 0.000 0.433 219 S N -0.878 114.600 115.700 -0.371 0.000 2.356 219 S HA -0.151 4.356 4.470 0.063 0.000 0.223 219 S C 1.894 176.251 174.600 -0.406 0.000 1.032 219 S CA 1.736 59.733 58.200 -0.338 0.000 1.005 219 S CB -0.273 62.794 63.200 -0.221 0.000 0.867 219 S HN 0.407 nan 8.310 nan 0.000 0.449 220 M N 1.529 120.927 119.600 -0.337 0.000 2.086 220 M HA -0.083 4.434 4.480 0.063 0.000 0.261 220 M C 2.247 178.293 176.300 -0.424 0.000 1.067 220 M CA 1.478 56.609 55.300 -0.281 0.000 1.116 220 M CB -1.596 30.886 32.600 -0.197 0.000 1.348 220 M HN 0.369 nan 8.290 nan 0.000 0.407 221 Q N -0.132 119.460 119.800 -0.347 0.000 2.061 221 Q HA -0.119 4.258 4.340 0.063 0.000 0.204 221 Q C 2.202 178.006 176.000 -0.326 0.000 0.984 221 Q CA 1.874 57.501 55.803 -0.293 0.000 0.846 221 Q CB -0.378 28.215 28.738 -0.242 0.000 0.902 221 Q HN 0.587 nan 8.270 nan 0.000 0.421 222 A N 0.904 123.494 122.820 -0.384 0.000 1.930 222 A HA -0.067 4.290 4.320 0.063 0.000 0.217 222 A C 2.296 179.554 177.584 -0.543 0.000 1.175 222 A CA 1.486 53.324 52.037 -0.332 0.000 0.627 222 A CB -1.086 17.707 19.000 -0.344 0.000 0.815 222 A HN 0.475 nan 8.150 nan 0.000 0.443 223 G N -0.884 107.281 108.800 -1.059 0.000 2.418 223 G HA2 -0.151 3.846 3.960 0.063 0.000 0.217 223 G HA3 -0.151 3.846 3.960 0.063 0.000 0.217 223 G C 1.874 176.156 174.900 -1.030 0.000 1.158 223 G CA 1.313 45.339 45.100 -1.791 0.000 0.771 223 G HN 0.466 nan 8.290 nan 0.000 0.545 224 S N -0.511 114.714 115.700 -0.792 0.000 2.345 224 S HA -0.105 4.402 4.470 0.063 0.000 0.220 224 S C 1.975 176.487 174.600 -0.147 0.000 1.031 224 S CA 1.225 59.264 58.200 -0.269 0.000 0.996 224 S CB -0.446 62.651 63.200 -0.172 0.000 0.882 224 S HN 0.492 nan 8.310 nan 0.000 0.445 225 Y N 2.376 122.520 120.300 -0.259 0.000 2.053 225 Y HA -0.258 4.330 4.550 0.064 0.000 0.277 225 Y C 2.275 178.158 175.900 -0.029 0.000 1.159 225 Y CA 2.056 60.095 58.100 -0.102 0.000 1.125 225 Y CB -0.917 37.496 38.460 -0.078 0.000 0.969 225 Y HN 0.308 nan 8.280 nan 0.000 0.492 226 Q N -0.417 119.141 119.800 -0.403 0.000 2.226 226 Q HA -0.185 4.192 4.340 0.063 0.000 0.204 226 Q C 1.142 176.814 176.000 -0.548 0.000 0.975 226 Q CA 1.762 57.087 55.803 -0.797 0.000 0.866 226 Q CB -0.223 28.172 28.738 -0.570 0.000 0.915 226 Q HN 0.623 nan 8.270 nan 0.000 0.440 227 N N -1.335 117.235 118.700 -0.217 0.000 2.184 227 N HA 0.162 4.939 4.740 0.063 0.000 0.206 227 N C -0.071 175.411 175.510 -0.048 0.000 1.151 227 N CA 0.354 53.384 53.050 -0.034 0.000 0.878 227 N CB 1.476 40.017 38.487 0.090 0.000 1.014 227 N HN 0.216 nan 8.380 nan 0.000 0.512 228 G N 0.644 109.419 108.800 -0.042 0.000 2.338 228 G HA2 -0.178 3.819 3.960 0.063 0.000 0.296 228 G HA3 -0.178 3.819 3.960 0.063 0.000 0.296 228 G C -0.153 174.720 174.900 -0.045 0.000 1.040 228 G CA 0.478 45.557 45.100 -0.035 0.000 1.004 228 G HN 0.513 nan 8.290 nan 0.000 0.509 229 A N -0.701 122.112 122.820 -0.012 0.000 2.350 229 A HA 0.768 5.126 4.320 0.063 0.000 0.324 229 A C 0.060 177.668 177.584 0.040 0.000 1.118 229 A CA -0.864 51.215 52.037 0.071 0.000 0.783 229 A CB 1.024 20.144 19.000 0.201 0.000 1.236 229 A HN 0.584 nan 8.150 nan 0.000 0.457 230 W N 1.442 122.798 121.300 0.094 0.000 2.112 230 W HA 0.430 5.128 4.660 0.063 0.000 0.349 230 W C 0.953 177.572 176.519 0.166 0.000 1.289 230 W CA 1.281 58.685 57.345 0.099 0.000 1.256 230 W CB 0.784 30.281 29.460 0.062 0.000 1.148 230 W HN 0.900 nan 8.180 nan 0.000 0.590 231 S N 0.501 116.455 115.700 0.424 0.000 2.638 231 S HA 0.938 5.445 4.470 0.063 0.000 0.274 231 S C -1.085 173.738 174.600 0.372 0.000 1.157 231 S CA -0.878 57.577 58.200 0.425 0.000 0.826 231 S CB 1.947 65.502 63.200 0.592 0.000 1.139 231 S HN 1.138 nan 8.310 nan 0.000 0.474 232 A N -0.021 123.033 122.820 0.390 0.000 2.566 232 A HA 0.901 5.258 4.320 0.063 0.000 0.297 232 A C -0.862 176.977 177.584 0.425 0.000 1.059 232 A CA -0.338 51.902 52.037 0.340 0.000 0.691 232 A CB 1.071 20.218 19.000 0.246 0.000 1.282 232 A HN 2.093 nan 8.150 nan 0.000 0.401 233 A N 0.912 124.010 122.820 0.463 0.000 2.343 233 A HA 0.842 5.199 4.320 0.063 0.000 0.308 233 A C -0.140 177.779 177.584 0.558 0.000 1.092 233 A CA 0.128 52.549 52.037 0.639 0.000 0.751 233 A CB 1.121 20.607 19.000 0.809 0.000 1.203 233 A HN 2.396 nan 8.150 nan 0.000 0.452 234 A N 2.229 125.267 122.820 0.363 0.000 2.256 234 A HA 0.701 5.058 4.320 0.063 0.000 0.317 234 A C 0.559 177.998 177.584 -0.241 0.000 1.318 234 A CA 0.122 52.235 52.037 0.126 0.000 0.894 234 A CB 0.273 19.326 19.000 0.088 0.000 1.165 234 A HN 1.595 nan 8.150 nan 0.000 0.525 235 G N 1.042 109.518 108.800 -0.540 0.000 2.476 235 G HA2 0.482 4.479 3.960 0.063 0.000 0.269 235 G HA3 0.482 4.479 3.960 0.063 0.000 0.269 235 G C -0.197 174.423 174.900 -0.468 0.000 1.195 235 G CA -0.555 43.840 45.100 -1.176 0.000 0.843 235 G HN 0.789 nan 8.290 nan 0.000 0.545 236 K N 0.206 120.356 120.400 -0.415 0.000 2.367 236 K HA 0.530 4.888 4.320 0.063 0.000 0.263 236 K C -0.301 176.190 176.600 -0.182 0.000 1.000 236 K CA -0.682 55.491 56.287 -0.190 0.000 0.891 236 K CB 1.291 33.730 32.500 -0.101 0.000 1.117 236 K HN 0.497 nan 8.250 nan 0.000 0.443 237 V N 0.730 120.574 119.914 -0.116 0.000 3.141 237 V HA 0.968 5.126 4.120 0.063 0.000 0.312 237 V C 0.228 176.288 176.094 -0.058 0.000 1.157 237 V CA 0.246 62.492 62.300 -0.090 0.000 1.041 237 V CB 0.911 32.697 31.823 -0.063 0.000 1.071 237 V HN 1.047 nan 8.190 nan 0.000 0.441 238 G N 1.547 110.316 108.800 -0.052 0.000 2.615 238 G HA2 0.010 4.007 3.960 0.063 0.000 0.218 238 G HA3 0.010 4.007 3.960 0.063 0.000 0.218 238 G C -0.514 174.358 174.900 -0.046 0.000 1.339 238 G CA 0.090 45.167 45.100 -0.039 0.000 0.884 238 G HN 2.031 nan 8.290 nan 0.000 0.559 239 M N 1.565 121.148 119.600 -0.029 0.000 2.201 239 M HA 0.573 5.090 4.480 0.063 0.000 0.345 239 M C 0.056 176.347 176.300 -0.015 0.000 1.352 239 M CA 0.009 55.291 55.300 -0.029 0.000 1.218 239 M CB 0.330 32.923 32.600 -0.012 0.000 1.512 239 M HN 0.531 nan 8.290 nan 0.000 0.447 240 E N 4.384 124.564 120.200 -0.033 0.000 2.145 240 E HA 0.197 4.584 4.350 0.063 0.000 0.262 240 E C -0.681 175.936 176.600 0.030 0.000 0.883 240 E CA -0.097 56.307 56.400 0.008 0.000 0.748 240 E CB 0.579 30.278 29.700 -0.001 0.000 1.140 240 E HN 0.690 nan 8.360 nan 0.000 0.417 241 E N 2.853 123.111 120.200 0.097 0.000 2.389 241 E HA -0.258 4.130 4.350 0.063 0.000 0.243 241 E C 0.532 177.201 176.600 0.114 0.000 1.154 241 E CA 1.010 57.512 56.400 0.170 0.000 0.723 241 E CB -1.740 28.168 29.700 0.347 0.000 1.261 241 E HN 1.087 nan 8.360 nan 0.000 0.390 242 G N -1.022 107.811 108.800 0.055 0.000 2.162 242 G HA2 -0.385 3.612 3.960 0.063 0.000 0.260 242 G HA3 -0.385 3.612 3.960 0.063 0.000 0.260 242 G C 0.318 175.188 174.900 -0.050 0.000 0.976 242 G CA 0.403 45.520 45.100 0.029 0.000 0.655 242 G HN 0.751 nan 8.290 nan 0.000 0.533 243 C N 0.970 120.193 119.300 -0.129 0.000 2.319 243 C HA 0.812 5.309 4.460 0.063 0.000 0.323 243 C C 0.532 175.392 174.990 -0.216 0.000 1.277 243 C CA -1.016 57.822 59.018 -0.300 0.000 1.517 243 C CB 0.279 27.707 27.740 -0.521 0.000 2.206 243 C HN 0.604 nan 8.230 nan 0.000 0.486 244 M N 7.104 126.603 119.600 -0.170 0.000 2.162 244 M HA 0.497 5.015 4.480 0.063 0.000 0.356 244 M C -1.043 175.182 176.300 -0.125 0.000 1.303 244 M CA -0.046 55.190 55.300 -0.106 0.000 1.116 244 M CB 0.147 32.715 32.600 -0.053 0.000 1.632 244 M HN 0.609 nan 8.290 nan 0.000 0.469 245 L N 5.590 126.743 121.223 -0.116 0.000 2.309 245 L HA 0.451 4.828 4.340 0.063 0.000 0.282 245 L C -0.292 176.544 176.870 -0.058 0.000 1.036 245 L CA -1.313 53.458 54.840 -0.116 0.000 0.806 245 L CB 1.270 43.237 42.059 -0.153 0.000 1.220 245 L HN 0.653 nan 8.230 nan 0.000 0.429 246 L N 2.055 123.266 121.223 -0.021 0.000 2.543 246 L HA 0.196 4.574 4.340 0.063 0.000 0.285 246 L C 0.772 177.663 176.870 0.036 0.000 1.236 246 L CA 0.882 55.727 54.840 0.008 0.000 0.871 246 L CB 0.723 42.795 42.059 0.021 0.000 1.121 246 L HN 0.693 nan 8.230 nan 0.000 0.501 247 G N 1.068 109.867 108.800 -0.002 0.000 3.182 247 G HA2 0.214 4.211 3.960 0.063 0.000 0.167 247 G HA3 0.214 4.211 3.960 0.063 0.000 0.167 247 G C -0.339 174.680 174.900 0.198 0.000 1.537 247 G CA 0.013 45.139 45.100 0.043 0.000 1.046 247 G HN 0.865 nan 8.290 nan 0.000 0.580 248 H N -0.764 118.411 119.070 0.175 0.000 2.756 248 H HA -0.120 4.473 4.556 0.062 0.000 0.315 248 H C 0.611 176.178 175.328 0.398 0.000 1.210 248 H CA -0.002 56.194 56.048 0.245 0.000 1.150 248 H CB -2.037 27.876 29.762 0.252 0.000 1.463 248 H HN 0.286 nan 8.280 nan 0.000 0.427 249 S N -0.076 115.895 115.700 0.451 0.000 2.573 249 S HA 0.430 4.937 4.470 0.063 0.000 0.277 249 S C 1.035 175.850 174.600 0.359 0.000 1.346 249 S CA 0.232 58.709 58.200 0.462 0.000 1.034 249 S CB 1.396 64.757 63.200 0.269 0.000 0.879 249 S HN 0.708 nan 8.310 nan 0.000 0.528 250 C N 1.004 120.507 119.300 0.338 0.000 3.311 250 C HA 0.789 5.287 4.460 0.063 0.000 0.325 250 C C -1.184 173.936 174.990 0.217 0.000 1.352 250 C CA -1.105 58.047 59.018 0.224 0.000 1.308 250 C CB -0.157 27.670 27.740 0.145 0.000 1.619 250 C HN 0.761 nan 8.230 nan 0.000 0.469 251 I N 1.275 121.951 120.570 0.176 0.000 2.569 251 I HA 0.685 4.893 4.170 0.063 0.000 0.290 251 I C -0.875 175.357 176.117 0.192 0.000 1.088 251 I CA -0.619 60.805 61.300 0.207 0.000 1.047 251 I CB 2.111 40.230 38.000 0.197 0.000 1.237 251 I HN 0.599 nan 8.210 nan 0.000 0.421 252 V N 4.317 124.365 119.914 0.224 0.000 2.709 252 V HA 0.697 4.855 4.120 0.063 0.000 0.308 252 V C 0.231 176.389 176.094 0.107 0.000 1.062 252 V CA -0.596 61.776 62.300 0.119 0.000 0.901 252 V CB 1.841 33.695 31.823 0.052 0.000 1.003 252 V HN 0.861 nan 8.190 nan 0.000 0.425 253 A N 5.598 128.345 122.820 -0.122 0.000 2.272 253 A HA 0.705 5.063 4.320 0.063 0.000 0.275 253 A C -1.697 175.527 177.584 -0.600 0.000 1.096 253 A CA -1.386 50.241 52.037 -0.683 0.000 0.822 253 A CB 0.147 18.788 19.000 -0.598 0.000 1.088 253 A HN 0.662 nan 8.150 nan 0.000 0.495 254 P HA -0.096 nan 4.420 nan 0.000 0.222 254 P C 1.193 178.384 177.300 -0.183 0.000 1.147 254 P CA 1.957 64.786 63.100 -0.452 0.000 0.790 254 P CB -0.180 31.244 31.700 -0.460 0.000 0.780 255 T N -5.323 109.118 114.554 -0.189 0.000 3.148 255 T HA 0.295 4.682 4.350 0.063 0.000 0.253 255 T C 1.616 176.283 174.700 -0.054 0.000 1.134 255 T CA 0.628 62.708 62.100 -0.033 0.000 1.051 255 T CB -0.704 68.094 68.868 -0.117 0.000 0.959 255 T HN 0.244 nan 8.240 nan 0.000 0.525 256 G N 1.280 110.016 108.800 -0.106 0.000 2.213 256 G HA2 -0.221 3.776 3.960 0.063 0.000 0.236 256 G HA3 -0.221 3.776 3.960 0.063 0.000 0.236 256 G C -0.199 174.609 174.900 -0.155 0.000 0.991 256 G CA -0.211 44.808 45.100 -0.136 0.000 0.629 256 G HN 0.628 nan 8.290 nan 0.000 0.517 257 E N 0.367 120.480 120.200 -0.145 0.000 2.384 257 E HA 0.435 4.823 4.350 0.063 0.000 0.266 257 E C 0.415 176.971 176.600 -0.072 0.000 1.012 257 E CA -0.183 56.151 56.400 -0.111 0.000 0.901 257 E CB 1.072 30.715 29.700 -0.096 0.000 0.967 257 E HN 0.420 nan 8.360 nan 0.000 0.435 258 I N 3.541 124.076 120.570 -0.057 0.000 2.379 258 I HA -0.050 4.157 4.170 0.063 0.000 0.290 258 I C 1.182 177.310 176.117 0.018 0.000 1.063 258 I CA -0.151 61.137 61.300 -0.019 0.000 1.351 258 I CB 0.783 38.756 38.000 -0.045 0.000 1.410 258 I HN 0.470 nan 8.210 nan 0.000 0.505 259 V N 3.092 123.049 119.914 0.071 0.000 3.644 259 V HA 0.556 4.714 4.120 0.063 0.000 0.267 259 V C 0.653 176.802 176.094 0.092 0.000 1.277 259 V CA 0.270 62.628 62.300 0.097 0.000 1.096 259 V CB -0.160 31.772 31.823 0.181 0.000 0.828 259 V HN 0.701 nan 8.190 nan 0.000 0.446 260 A N 0.427 123.301 122.820 0.091 0.000 2.547 260 A HA 0.845 5.202 4.320 0.063 0.000 0.297 260 A C -1.756 175.880 177.584 0.088 0.000 1.056 260 A CA -0.448 51.641 52.037 0.086 0.000 0.688 260 A CB 2.333 21.391 19.000 0.097 0.000 1.282 260 A HN 0.487 nan 8.150 nan 0.000 0.400 261 L N 1.373 122.646 121.223 0.084 0.000 2.482 261 L HA 0.734 5.112 4.340 0.063 0.000 0.263 261 L C 0.326 177.275 176.870 0.132 0.000 0.957 261 L CA 0.239 55.139 54.840 0.100 0.000 0.836 261 L CB 2.365 44.444 42.059 0.034 0.000 1.324 261 L HN 1.015 nan 8.230 nan 0.000 0.406 262 T N -0.647 114.017 114.554 0.182 0.000 2.899 262 T HA 0.442 4.829 4.350 0.063 0.000 0.295 262 T C 0.769 175.588 174.700 0.198 0.000 1.033 262 T CA 0.240 62.441 62.100 0.168 0.000 1.084 262 T CB 0.973 69.933 68.868 0.154 0.000 0.979 262 T HN 0.802 nan 8.240 nan 0.000 0.532 263 T N -2.389 112.246 114.554 0.135 0.000 3.003 263 T HA 0.257 4.645 4.350 0.063 0.000 0.261 263 T C 0.954 175.701 174.700 0.080 0.000 1.003 263 T CA 0.168 62.345 62.100 0.127 0.000 0.917 263 T CB -0.204 68.726 68.868 0.103 0.000 1.084 263 T HN 0.942 nan 8.240 nan 0.000 0.522 264 T N 0.074 114.668 114.554 0.066 0.000 2.937 264 T HA 0.675 5.063 4.350 0.063 0.000 0.283 264 T C 0.321 175.037 174.700 0.027 0.000 1.012 264 T CA -1.062 61.062 62.100 0.039 0.000 0.997 264 T CB 1.208 70.097 68.868 0.036 0.000 1.136 264 T HN 0.139 nan 8.240 nan 0.000 0.551 265 L N 0.611 121.840 121.223 0.011 0.000 2.984 265 L HA 0.451 4.829 4.340 0.063 0.000 0.246 265 L C 0.494 177.367 176.870 0.003 0.000 1.268 265 L CA -0.235 54.605 54.840 0.000 0.000 1.054 265 L CB -0.460 41.591 42.059 -0.013 0.000 1.393 265 L HN 0.708 nan 8.230 nan 0.000 0.532 266 E N -0.997 119.211 120.200 0.013 0.000 2.428 266 E HA 0.293 4.681 4.350 0.063 0.000 0.259 266 E C -0.951 175.661 176.600 0.019 0.000 0.930 266 E CA -1.097 55.310 56.400 0.013 0.000 0.823 266 E CB 1.207 30.916 29.700 0.015 0.000 1.403 266 E HN -0.020 nan 8.360 nan 0.000 0.415 267 D N 1.779 122.190 120.400 0.018 0.000 2.488 267 D HA 0.090 4.767 4.640 0.063 0.000 0.238 267 D C -0.532 175.791 176.300 0.038 0.000 1.138 267 D CA 1.056 55.072 54.000 0.027 0.000 0.873 267 D CB 0.567 41.378 40.800 0.019 0.000 1.183 267 D HN 0.292 nan 8.370 nan 0.000 0.458 268 E N 0.811 121.043 120.200 0.053 0.000 2.451 268 E HA 0.273 4.661 4.350 0.063 0.000 0.295 268 E C -1.864 174.776 176.600 0.066 0.000 0.966 268 E CA -0.590 55.844 56.400 0.056 0.000 0.808 268 E CB 1.276 31.011 29.700 0.058 0.000 1.242 268 E HN 0.084 nan 8.360 nan 0.000 0.412 269 V N 5.770 125.719 119.914 0.059 0.000 2.394 269 V HA 0.483 4.641 4.120 0.063 0.000 0.282 269 V C 0.296 176.421 176.094 0.052 0.000 1.031 269 V CA -0.415 61.917 62.300 0.053 0.000 0.881 269 V CB 0.884 32.731 31.823 0.041 0.000 0.982 269 V HN 0.519 nan 8.190 nan 0.000 0.451 270 I N 2.592 123.196 120.570 0.056 0.000 2.740 270 I HA 0.973 5.180 4.170 0.063 0.000 0.303 270 I C -0.093 176.055 176.117 0.052 0.000 1.044 270 I CA -0.408 60.929 61.300 0.062 0.000 1.064 270 I CB 2.547 40.597 38.000 0.084 0.000 1.249 270 I HN 0.643 nan 8.210 nan 0.000 0.433 271 T N 1.355 115.938 114.554 0.048 0.000 2.883 271 T HA 0.922 5.310 4.350 0.063 0.000 0.296 271 T C -0.746 173.980 174.700 0.042 0.000 1.117 271 T CA -0.661 61.461 62.100 0.037 0.000 1.006 271 T CB 1.938 70.817 68.868 0.020 0.000 1.191 271 T HN 1.324 nan 8.240 nan 0.000 0.508 272 A N 0.514 123.349 122.820 0.025 0.000 2.594 272 A HA 0.896 5.254 4.320 0.063 0.000 0.295 272 A C -0.461 177.095 177.584 -0.048 0.000 1.071 272 A CA -0.678 51.374 52.037 0.025 0.000 0.685 272 A CB 1.098 20.148 19.000 0.083 0.000 1.285 272 A HN 1.717 nan 8.150 nan 0.000 0.405 273 A N 1.265 124.057 122.820 -0.047 0.000 2.362 273 A HA 0.643 5.000 4.320 0.063 0.000 0.276 273 A C -0.456 176.937 177.584 -0.318 0.000 1.153 273 A CA -0.066 51.897 52.037 -0.122 0.000 0.813 273 A CB -0.365 18.607 19.000 -0.048 0.000 1.081 273 A HN 0.828 nan 8.150 nan 0.000 0.507 274 L N 2.472 123.389 121.223 -0.510 0.000 2.322 274 L HA 0.456 4.834 4.340 0.063 0.000 0.281 274 L C -0.649 175.849 176.870 -0.620 0.000 1.014 274 L CA -0.795 53.386 54.840 -1.098 0.000 0.815 274 L CB 1.922 43.316 42.059 -1.108 0.000 1.247 274 L HN 0.664 nan 8.230 nan 0.000 0.421 275 D N 3.154 123.281 120.400 -0.455 0.000 2.440 275 D HA 0.289 4.966 4.640 0.063 0.000 0.239 275 D C 0.647 177.020 176.300 0.122 0.000 1.084 275 D CA -0.423 53.547 54.000 -0.051 0.000 0.843 275 D CB 1.666 42.546 40.800 0.133 0.000 1.097 275 D HN 0.416 nan 8.370 nan 0.000 0.531 276 L N 2.280 123.518 121.223 0.024 0.000 2.275 276 L HA -0.068 4.310 4.340 0.063 0.000 0.215 276 L C 1.271 178.251 176.870 0.182 0.000 1.119 276 L CA 0.654 55.571 54.840 0.127 0.000 0.790 276 L CB -0.034 42.040 42.059 0.025 0.000 0.919 276 L HN 0.355 nan 8.230 nan 0.000 0.443 277 D N 0.015 120.498 120.400 0.139 0.000 2.312 277 D HA -0.089 4.589 4.640 0.063 0.000 0.211 277 D C 2.151 178.540 176.300 0.149 0.000 0.964 277 D CA 0.482 54.553 54.000 0.118 0.000 0.877 277 D CB -0.037 40.812 40.800 0.081 0.000 0.924 277 D HN 0.218 nan 8.370 nan 0.000 0.515 278 R N 0.278 120.920 120.500 0.237 0.000 2.241 278 R HA -0.041 4.336 4.340 0.063 0.000 0.224 278 R C 2.166 178.515 176.300 0.081 0.000 1.101 278 R CA 0.180 56.388 56.100 0.180 0.000 0.995 278 R CB -1.052 29.394 30.300 0.243 0.000 0.870 278 R HN 0.271 nan 8.270 nan 0.000 0.463 279 C N 0.396 119.764 119.300 0.113 0.000 2.411 279 C HA -0.067 4.431 4.460 0.063 0.000 0.279 279 C C 2.540 177.541 174.990 0.019 0.000 1.288 279 C CA 0.532 59.570 59.018 0.032 0.000 1.764 279 C CB -0.822 26.964 27.740 0.077 0.000 1.974 279 C HN 0.476 nan 8.230 nan 0.000 0.498 280 R N 0.949 121.476 120.500 0.045 0.000 2.152 280 R HA -0.130 4.248 4.340 0.063 0.000 0.232 280 R C 1.954 178.333 176.300 0.131 0.000 1.117 280 R CA 1.125 57.256 56.100 0.051 0.000 0.981 280 R CB -0.379 29.959 30.300 0.063 0.000 0.870 280 R HN 0.689 nan 8.270 nan 0.000 0.451 281 E N 0.380 120.643 120.200 0.105 0.000 2.130 281 E HA -0.201 4.187 4.350 0.063 0.000 0.196 281 E C 1.652 178.316 176.600 0.106 0.000 0.998 281 E CA 0.970 57.426 56.400 0.092 0.000 0.806 281 E CB 0.045 29.738 29.700 -0.011 0.000 0.738 281 E HN 0.194 nan 8.360 nan 0.000 0.459 282 L N -0.190 121.067 121.223 0.057 0.000 2.286 282 L HA 0.054 4.431 4.340 0.063 0.000 0.203 282 L C 2.106 179.003 176.870 0.045 0.000 1.068 282 L CA 0.935 55.795 54.840 0.034 0.000 0.811 282 L CB -0.706 41.394 42.059 0.068 0.000 0.989 282 L HN 0.023 nan 8.230 nan 0.000 0.467 283 R N 0.477 120.972 120.500 -0.009 0.000 2.276 283 R HA -0.000 4.377 4.340 0.063 0.000 0.203 283 R C 1.212 177.439 176.300 -0.123 0.000 1.017 283 R CA 0.372 56.400 56.100 -0.120 0.000 1.010 283 R CB 0.062 30.244 30.300 -0.197 0.000 0.900 283 R HN 0.483 nan 8.270 nan 0.000 0.469 284 E N -1.063 119.067 120.200 -0.117 0.000 2.498 284 E HA 0.080 4.467 4.350 0.063 0.000 0.203 284 E C 0.366 176.623 176.600 -0.571 0.000 1.013 284 E CA -0.010 56.202 56.400 -0.313 0.000 0.927 284 E CB 0.518 30.013 29.700 -0.342 0.000 1.012 284 E HN 0.355 nan 8.360 nan 0.000 0.482 285 H N -0.564 118.507 119.070 0.002 0.000 5.278 285 H HA 0.170 4.763 4.556 0.063 0.000 0.119 285 H C 1.720 177.076 175.328 0.047 0.000 1.321 285 H CA -0.445 55.614 56.048 0.018 0.000 0.304 285 H CB -0.404 29.337 29.762 -0.034 0.000 1.670 285 H HN -0.065 nan 8.280 nan 0.000 0.192 286 I N 0.691 121.276 120.570 0.025 0.000 2.264 286 I HA -0.245 3.963 4.170 0.063 0.000 0.248 286 I C 0.305 176.315 176.117 -0.178 0.000 1.111 286 I CA 1.560 62.708 61.300 -0.253 0.000 1.382 286 I CB 0.105 37.766 38.000 -0.565 0.000 1.060 286 I HN 0.086 nan 8.210 nan 0.000 0.418 287 F N 0.801 120.800 119.950 0.082 0.000 2.963 287 F HA 0.299 4.866 4.527 0.067 0.000 0.321 287 F C 0.355 176.186 175.800 0.051 0.000 1.234 287 F CA -1.159 56.909 58.000 0.113 0.000 1.296 287 F CB -1.010 37.979 39.000 -0.018 0.000 0.981 287 F HN -0.026 nan 8.300 nan 0.000 0.507 288 N N 1.188 120.067 118.700 0.298 0.000 2.421 288 N HA -0.036 4.741 4.740 0.063 0.000 0.260 288 N C 0.966 176.618 175.510 0.236 0.000 1.173 288 N CA 0.210 53.320 53.050 0.100 0.000 0.960 288 N CB 0.015 38.485 38.487 -0.028 0.000 1.273 288 N HN 0.021 nan 8.380 nan 0.000 0.497 289 F N 2.404 122.398 119.950 0.074 0.000 2.171 289 F HA -0.058 4.513 4.527 0.074 0.000 0.300 289 F C 2.219 178.032 175.800 0.022 0.000 1.090 289 F CA 0.786 58.829 58.000 0.073 0.000 1.293 289 F CB -0.442 38.591 39.000 0.055 0.000 1.013 289 F HN 0.524 nan 8.300 nan 0.000 0.486 290 K N 0.419 120.922 120.400 0.171 0.000 2.097 290 K HA -0.117 4.240 4.320 0.063 0.000 0.206 290 K C 2.179 178.771 176.600 -0.012 0.000 1.049 290 K CA 1.183 57.506 56.287 0.061 0.000 0.933 290 K CB -0.174 32.337 32.500 0.019 0.000 0.717 290 K HN 0.185 nan 8.250 nan 0.000 0.442 291 A N -0.070 122.685 122.820 -0.107 0.000 1.929 291 A HA -0.137 4.220 4.320 0.063 0.000 0.216 291 A C 1.191 178.606 177.584 -0.280 0.000 1.176 291 A CA 1.516 53.369 52.037 -0.307 0.000 0.628 291 A CB -0.334 18.267 19.000 -0.666 0.000 0.816 291 A HN 0.530 nan 8.150 nan 0.000 0.444 292 H N -3.228 115.915 119.070 0.123 0.000 3.457 292 H HA 0.260 4.852 4.556 0.061 0.000 0.255 292 H C 0.868 176.273 175.328 0.128 0.000 1.082 292 H CA -0.482 55.638 56.048 0.121 0.000 1.189 292 H CB 0.514 30.371 29.762 0.157 0.000 1.511 292 H HN 0.291 nan 8.280 nan 0.000 0.527 293 R N 1.686 122.336 120.500 0.250 0.000 2.694 293 R HA 0.052 4.429 4.340 0.063 0.000 0.268 293 R C -0.404 175.935 176.300 0.066 0.000 1.061 293 R CA 0.181 56.375 56.100 0.156 0.000 1.133 293 R CB 0.490 30.785 30.300 -0.008 0.000 1.020 293 R HN 0.152 nan 8.270 nan 0.000 0.475 294 Q N 4.377 124.155 119.800 -0.036 0.000 2.851 294 Q HA 0.186 4.563 4.340 0.063 0.000 0.331 294 Q C -1.953 173.515 176.000 -0.886 0.000 0.979 294 Q CA -1.687 53.959 55.803 -0.261 0.000 0.955 294 Q CB 1.744 30.462 28.738 -0.034 0.000 1.298 294 Q HN 0.597 nan 8.270 nan 0.000 0.432 295 P HA -0.201 nan 4.420 nan 0.000 0.225 295 P C 1.111 178.113 177.300 -0.497 0.000 1.148 295 P CA 1.081 63.778 63.100 -0.671 0.000 0.779 295 P CB 0.318 31.902 31.700 -0.194 0.000 0.780 296 Q N -0.068 119.460 119.800 -0.454 0.000 2.291 296 Q HA -0.170 4.207 4.340 0.063 0.000 0.205 296 Q C 0.772 176.464 176.000 -0.515 0.000 0.970 296 Q CA 1.528 57.076 55.803 -0.425 0.000 0.876 296 Q CB -1.241 27.235 28.738 -0.437 0.000 0.935 296 Q HN 0.448 nan 8.270 nan 0.000 0.455 297 H N -1.111 117.774 119.070 -0.308 0.000 2.549 297 H HA 0.145 4.737 4.556 0.061 0.000 0.279 297 H C -0.040 175.331 175.328 0.071 0.000 1.018 297 H CA -0.021 55.961 56.048 -0.110 0.000 1.175 297 H CB 0.437 30.154 29.762 -0.075 0.000 1.485 297 H HN 0.185 nan 8.280 nan 0.000 0.543 298 Y N -0.975 119.360 120.300 0.058 0.000 2.524 298 Y HA 0.288 4.860 4.550 0.036 0.000 0.266 298 Y C 2.136 178.049 175.900 0.022 0.000 1.180 298 Y CA -0.355 57.765 58.100 0.033 0.000 1.244 298 Y CB -0.327 38.135 38.460 0.003 0.000 1.125 298 Y HN 0.220 nan 8.280 nan 0.000 0.524 299 G N 0.329 109.210 108.800 0.134 0.000 2.462 299 G HA2 -0.262 3.735 3.960 0.063 0.000 0.220 299 G HA3 -0.262 3.735 3.960 0.063 0.000 0.220 299 G C 1.672 176.626 174.900 0.090 0.000 1.121 299 G CA 0.702 45.853 45.100 0.084 0.000 0.758 299 G HN 0.393 nan 8.290 nan 0.000 0.559 300 L N 0.751 122.031 121.223 0.096 0.000 2.191 300 L HA 0.081 4.458 4.340 0.063 0.000 0.212 300 L C 2.570 179.494 176.870 0.090 0.000 1.103 300 L CA 1.118 56.006 54.840 0.081 0.000 0.769 300 L CB -0.264 41.839 42.059 0.073 0.000 0.908 300 L HN 0.274 nan 8.230 nan 0.000 0.438 301 I N -0.534 120.096 120.570 0.099 0.000 2.286 301 I HA -0.251 3.956 4.170 0.063 0.000 0.248 301 I C 2.126 178.310 176.117 0.111 0.000 1.115 301 I CA 1.230 62.583 61.300 0.090 0.000 1.392 301 I CB -0.477 37.560 38.000 0.062 0.000 1.065 301 I HN 0.352 nan 8.210 nan 0.000 0.418 302 A N -0.120 122.774 122.820 0.123 0.000 2.275 302 A HA 0.099 4.457 4.320 0.063 0.000 0.212 302 A C 0.655 178.371 177.584 0.221 0.000 1.201 302 A CA -0.156 51.978 52.037 0.161 0.000 0.843 302 A CB -0.353 18.735 19.000 0.145 0.000 0.873 302 A HN 0.300 nan 8.150 nan 0.000 0.492 303 E N 0.076 120.368 120.200 0.154 0.000 2.360 303 E HA 0.425 4.812 4.350 0.063 0.000 0.269 303 E C -0.614 176.112 176.600 0.210 0.000 1.022 303 E CA 0.038 56.505 56.400 0.112 0.000 0.887 303 E CB 0.467 30.196 29.700 0.048 0.000 0.990 303 E HN 0.553 nan 8.360 nan 0.000 0.426 304 F N 0.000 119.962 119.950 0.019 0.000 2.286 304 F HA 0.000 4.548 4.527 0.034 0.000 0.279 304 F CA 0.000 58.009 58.000 0.015 0.000 1.383 304 F CB 0.000 39.006 39.000 0.010 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574