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 3bay_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDSHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.998 175.900 0.164 0.000 1.272 2 Y CA 0.000 58.195 58.100 0.158 0.000 1.940 2 Y CB 0.000 38.484 38.460 0.039 0.000 1.050 3 S N 3.085 118.895 115.700 0.184 0.000 2.499 3 S HA 0.326 4.796 4.470 -0.001 0.000 0.279 3 S C -1.902 172.479 174.600 -0.364 0.000 1.219 3 S CA -1.316 56.835 58.200 -0.081 0.000 1.062 3 S CB 1.290 64.477 63.200 -0.023 0.000 0.978 3 S HN -0.057 nan 8.310 nan 0.000 0.489 4 P HA 0.020 nan 4.420 nan 0.000 0.220 4 P C -0.028 177.059 177.300 -0.356 0.000 1.148 4 P CA 0.626 62.905 63.100 -1.368 0.000 0.803 4 P CB -0.076 30.710 31.700 -1.524 0.000 0.782 5 N N -2.331 116.272 118.700 -0.161 0.000 2.776 5 N HA -0.103 4.637 4.740 -0.001 0.000 0.250 5 N C -0.210 175.379 175.510 0.133 0.000 1.112 5 N CA 1.438 54.527 53.050 0.065 0.000 0.733 5 N CB -2.330 36.228 38.487 0.119 0.000 1.097 5 N HN 0.321 nan 8.380 nan 0.000 0.558 6 T N -1.637 112.947 114.554 0.049 0.000 2.882 6 T HA 0.390 4.739 4.350 -0.001 0.000 0.287 6 T C 0.757 175.479 174.700 0.036 0.000 1.014 6 T CA -0.778 61.367 62.100 0.076 0.000 1.049 6 T CB 1.923 70.854 68.868 0.105 0.000 1.001 6 T HN 0.278 nan 8.240 nan 0.000 0.525 7 Q N 1.050 120.856 119.800 0.011 0.000 2.312 7 Q HA 0.204 4.543 4.340 -0.001 0.000 0.236 7 Q C -0.511 175.490 176.000 0.001 0.000 0.965 7 Q CA -1.107 54.692 55.803 -0.006 0.000 0.894 7 Q CB 0.483 29.201 28.738 -0.033 0.000 1.225 7 Q HN 0.497 nan 8.270 nan 0.000 0.478 8 Q N 0.465 120.264 119.800 -0.003 0.000 2.687 8 Q HA -0.061 4.279 4.340 -0.001 0.000 0.341 8 Q C 0.829 176.825 176.000 -0.008 0.000 1.074 8 Q CA 1.861 57.662 55.803 -0.004 0.000 1.115 8 Q CB -0.075 28.659 28.738 -0.005 0.000 0.996 8 Q HN 1.103 nan 8.270 nan 0.000 0.397 9 G N 3.276 112.071 108.800 -0.009 0.000 2.194 9 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 9 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 9 G C 0.044 174.927 174.900 -0.027 0.000 0.987 9 G CA -0.122 44.965 45.100 -0.021 0.000 0.635 9 G HN 0.492 nan 8.290 nan 0.000 0.520 10 R N 0.776 121.271 120.500 -0.008 0.000 2.295 10 R HA 0.551 4.890 4.340 -0.001 0.000 0.324 10 R C 0.869 177.176 176.300 0.011 0.000 0.968 10 R CA 0.253 56.346 56.100 -0.011 0.000 0.837 10 R CB 1.083 31.396 30.300 0.021 0.000 1.133 10 R HN 0.304 nan 8.270 nan 0.000 0.450 11 T N -2.449 112.073 114.554 -0.054 0.000 3.132 11 T HA 0.257 4.606 4.350 -0.001 0.000 0.274 11 T C 0.223 174.712 174.700 -0.352 0.000 1.011 11 T CA -0.298 61.754 62.100 -0.081 0.000 0.899 11 T CB 0.349 69.167 68.868 -0.085 0.000 1.089 11 T HN 0.297 nan 8.240 nan 0.000 0.543 12 S N 1.178 116.684 115.700 -0.323 0.000 2.579 12 S HA 0.762 5.232 4.470 -0.001 0.000 0.272 12 S C -0.920 173.566 174.600 -0.189 0.000 1.141 12 S CA -1.127 56.780 58.200 -0.489 0.000 0.843 12 S CB 1.772 64.772 63.200 -0.333 0.000 1.122 12 S HN 0.595 nan 8.310 nan 0.000 0.468 13 I N -1.163 119.301 120.570 -0.176 0.000 2.846 13 I HA 0.929 5.099 4.170 -0.001 0.000 0.307 13 I C -0.974 175.175 176.117 0.053 0.000 1.053 13 I CA -1.121 60.209 61.300 0.050 0.000 1.050 13 I CB 1.790 39.833 38.000 0.072 0.000 1.239 13 I HN 0.443 nan 8.210 nan 0.000 0.439 14 V N 3.293 123.253 119.914 0.076 0.000 2.604 14 V HA 0.409 4.529 4.120 -0.001 0.000 0.305 14 V C -1.033 175.061 176.094 -0.001 0.000 1.043 14 V CA -0.350 61.953 62.300 0.005 0.000 0.888 14 V CB 1.550 33.284 31.823 -0.149 0.000 0.995 14 V HN 0.871 nan 8.190 nan 0.000 0.429 15 H N 6.854 125.865 119.070 -0.098 0.000 2.911 15 H HA 0.395 4.950 4.556 -0.001 0.000 0.273 15 H C -0.343 174.904 175.328 -0.135 0.000 1.157 15 H CA -0.499 55.509 56.048 -0.067 0.000 1.402 15 H CB 0.389 30.131 29.762 -0.032 0.000 1.463 15 H HN 0.618 nan 8.280 nan 0.000 0.475 16 L N 6.957 128.047 121.223 -0.222 0.000 2.423 16 L HA 0.083 4.423 4.340 -0.001 0.000 0.249 16 L C 0.109 176.822 176.870 -0.262 0.000 1.276 16 L CA -0.621 53.826 54.840 -0.655 0.000 1.199 16 L CB -0.711 40.670 42.059 -1.130 0.000 1.407 16 L HN 0.470 nan 8.230 nan 0.000 0.410 17 F N 4.538 124.193 119.950 -0.491 0.000 2.539 17 F HA -0.066 4.461 4.527 -0.001 0.000 0.393 17 F C 1.366 177.376 175.800 0.350 0.000 1.032 17 F CA 0.299 58.124 58.000 -0.292 0.000 1.120 17 F CB -0.317 38.452 39.000 -0.385 0.000 1.014 17 F HN 0.543 nan 8.300 nan 0.000 0.546 18 E N 2.212 122.482 120.200 0.118 0.000 3.628 18 E HA -0.300 4.050 4.350 -0.001 0.000 0.309 18 E C -0.402 176.355 176.600 0.262 0.000 0.839 18 E CA 0.847 57.296 56.400 0.082 0.000 1.123 18 E CB -1.675 27.931 29.700 -0.157 0.000 1.568 18 E HN 0.603 nan 8.360 nan 0.000 0.440 19 W N 1.530 122.792 121.300 -0.062 0.000 2.126 19 W HA 0.217 4.876 4.660 -0.001 0.000 0.346 19 W C 1.564 177.950 176.519 -0.221 0.000 1.279 19 W CA -0.005 57.196 57.345 -0.240 0.000 1.259 19 W CB 0.223 29.528 29.460 -0.259 0.000 1.133 19 W HN -0.090 nan 8.180 nan 0.000 0.592 20 R N 0.982 121.446 120.500 -0.061 0.000 2.560 20 R HA 0.124 4.464 4.340 -0.001 0.000 0.270 20 R C 1.101 177.450 176.300 0.081 0.000 1.074 20 R CA -0.410 55.574 56.100 -0.194 0.000 1.140 20 R CB 0.569 30.773 30.300 -0.160 0.000 1.073 20 R HN 0.674 nan 8.270 nan 0.000 0.527 21 W N 0.302 121.663 121.300 0.101 0.000 2.335 21 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 21 W C 1.980 178.524 176.519 0.043 0.000 1.213 21 W CA 0.139 57.535 57.345 0.085 0.000 1.274 21 W CB -0.336 29.192 29.460 0.113 0.000 1.148 21 W HN 0.409 nan 8.180 nan 0.000 0.498 22 V N 1.214 121.279 119.914 0.252 0.000 2.392 22 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 22 V C 1.746 177.901 176.094 0.101 0.000 1.059 22 V CA 2.369 64.752 62.300 0.138 0.000 1.051 22 V CB -0.553 31.318 31.823 0.080 0.000 0.658 22 V HN 0.099 nan 8.190 nan 0.000 0.455 23 D N -0.293 120.158 120.400 0.085 0.000 2.183 23 D HA -0.071 4.569 4.640 -0.001 0.000 0.203 23 D C 2.054 178.496 176.300 0.236 0.000 0.969 23 D CA 1.615 55.659 54.000 0.073 0.000 0.842 23 D CB -0.039 40.684 40.800 -0.128 0.000 0.957 23 D HN 0.501 nan 8.370 nan 0.000 0.484 24 I N 1.322 122.058 120.570 0.278 0.000 2.315 24 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 24 I C 2.581 178.746 176.117 0.080 0.000 1.117 24 I CA 0.614 62.026 61.300 0.186 0.000 1.404 24 I CB -0.215 37.887 38.000 0.170 0.000 1.071 24 I HN -0.104 nan 8.210 nan 0.000 0.419 25 A N 1.529 124.396 122.820 0.078 0.000 1.859 25 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 25 A C 2.301 179.904 177.584 0.031 0.000 1.198 25 A CA 1.642 53.692 52.037 0.023 0.000 0.629 25 A CB -1.043 17.976 19.000 0.031 0.000 0.830 25 A HN 0.369 nan 8.150 nan 0.000 0.446 26 L N -1.114 120.143 121.223 0.057 0.000 2.042 26 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 26 L C 2.662 179.577 176.870 0.075 0.000 1.076 26 L CA 1.876 56.750 54.840 0.057 0.000 0.749 26 L CB -0.522 41.570 42.059 0.054 0.000 0.893 26 L HN 0.498 nan 8.230 nan 0.000 0.432 27 E N -0.506 119.756 120.200 0.104 0.000 2.153 27 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 27 E C 2.234 178.864 176.600 0.050 0.000 0.988 27 E CA 1.218 57.683 56.400 0.110 0.000 0.811 27 E CB -0.143 29.630 29.700 0.121 0.000 0.746 27 E HN 0.437 nan 8.360 nan 0.000 0.466 28 c N 0.492 119.096 118.600 0.006 0.000 2.446 28 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 28 c C 2.300 176.395 174.090 0.008 0.000 1.275 28 c CA 1.065 57.382 56.329 -0.021 0.000 1.727 28 c CB -0.795 41.680 42.510 -0.058 0.000 2.010 28 c HN 0.539 nan 8.230 nan 0.000 0.486 29 E N 0.604 120.815 120.200 0.019 0.000 2.046 29 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 29 E C 2.309 178.938 176.600 0.048 0.000 0.982 29 E CA 0.967 57.382 56.400 0.025 0.000 0.800 29 E CB -0.281 29.432 29.700 0.022 0.000 0.756 29 E HN 0.688 nan 8.360 nan 0.000 0.449 30 R N -0.890 119.657 120.500 0.077 0.000 2.275 30 R HA -0.022 4.317 4.340 -0.001 0.000 0.199 30 R C 1.132 177.538 176.300 0.176 0.000 0.989 30 R CA 1.013 57.177 56.100 0.107 0.000 1.016 30 R CB 0.109 30.475 30.300 0.110 0.000 0.918 30 R HN 0.266 nan 8.270 nan 0.000 0.473 31 Y N -0.274 120.040 120.300 0.023 0.000 3.006 31 Y HA 0.246 4.796 4.550 -0.001 0.000 0.236 31 Y C 1.665 177.579 175.900 0.022 0.000 1.088 31 Y CA -0.272 57.846 58.100 0.031 0.000 1.307 31 Y CB 0.232 38.706 38.460 0.024 0.000 1.445 31 Y HN -0.146 nan 8.280 nan 0.000 0.433 32 L N 0.526 121.822 121.223 0.123 0.000 1.994 32 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 32 L C 2.649 179.593 176.870 0.124 0.000 1.071 32 L CA 1.663 56.508 54.840 0.008 0.000 0.745 32 L CB -0.940 41.057 42.059 -0.104 0.000 0.892 32 L HN 0.375 nan 8.230 nan 0.000 0.431 33 A N 0.398 123.252 122.820 0.057 0.000 1.858 33 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 33 A C 0.142 177.748 177.584 0.036 0.000 1.190 33 A CA 1.675 53.738 52.037 0.045 0.000 0.617 33 A CB -1.886 17.121 19.000 0.013 0.000 0.827 33 A HN 0.279 nan 8.150 nan 0.000 0.443 34 P HA -0.132 nan 4.420 nan 0.000 0.216 34 P C 0.990 178.266 177.300 -0.040 0.000 1.150 34 P CA 1.433 64.518 63.100 -0.026 0.000 0.837 34 P CB 0.002 31.672 31.700 -0.049 0.000 0.786 35 K N -1.694 118.681 120.400 -0.041 0.000 2.486 35 K HA 0.222 4.541 4.320 -0.001 0.000 0.194 35 K C 1.211 177.855 176.600 0.073 0.000 1.033 35 K CA 0.799 57.094 56.287 0.014 0.000 1.004 35 K CB -0.856 31.688 32.500 0.073 0.000 0.798 35 K HN 0.155 nan 8.250 nan 0.000 0.495 36 G N 0.155 109.013 108.800 0.097 0.000 2.137 36 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.237 36 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.237 36 G C -0.254 174.635 174.900 -0.018 0.000 1.002 36 G CA -0.399 44.707 45.100 0.011 0.000 0.702 36 G HN 0.146 nan 8.290 nan 0.000 0.515 37 F N 0.444 120.388 119.950 -0.011 0.000 2.429 37 F HA 0.525 5.052 4.527 -0.001 0.000 0.348 37 F C 1.792 177.594 175.800 0.004 0.000 1.109 37 F CA 0.748 58.749 58.000 0.001 0.000 1.232 37 F CB 1.348 40.360 39.000 0.020 0.000 1.157 37 F HN -0.002 nan 8.300 nan 0.000 0.564 38 G N 1.153 110.051 108.800 0.163 0.000 2.430 38 G HA2 0.400 4.360 3.960 -0.001 0.000 0.216 38 G HA3 0.400 4.360 3.960 -0.001 0.000 0.216 38 G C 0.475 175.494 174.900 0.198 0.000 1.146 38 G CA 0.671 45.862 45.100 0.153 0.000 0.793 38 G HN 1.021 nan 8.290 nan 0.000 0.537 39 G N -2.023 106.924 108.800 0.245 0.000 2.495 39 G HA2 0.462 4.422 3.960 -0.001 0.000 0.294 39 G HA3 0.462 4.422 3.960 -0.001 0.000 0.294 39 G C -2.159 172.871 174.900 0.217 0.000 1.397 39 G CA -0.260 45.000 45.100 0.265 0.000 0.790 39 G HN 0.471 nan 8.290 nan 0.000 0.486 40 V N 0.351 120.384 119.914 0.198 0.000 2.656 40 V HA 0.509 4.629 4.120 -0.001 0.000 0.307 40 V C -0.277 175.960 176.094 0.239 0.000 1.051 40 V CA -0.745 61.624 62.300 0.115 0.000 0.893 40 V CB 1.805 33.604 31.823 -0.041 0.000 0.999 40 V HN 0.706 nan 8.190 nan 0.000 0.426 41 Q N 2.677 122.610 119.800 0.221 0.000 2.322 41 Q HA 0.494 4.834 4.340 -0.001 0.000 0.256 41 Q C -0.474 175.699 176.000 0.287 0.000 0.960 41 Q CA -0.276 55.679 55.803 0.253 0.000 0.934 41 Q CB 1.865 30.669 28.738 0.110 0.000 1.200 41 Q HN 0.801 nan 8.270 nan 0.000 0.435 42 V N 0.507 120.582 119.914 0.267 0.000 2.837 42 V HA 0.555 4.674 4.120 -0.001 0.000 0.310 42 V C 0.277 176.621 176.094 0.416 0.000 1.059 42 V CA -0.804 61.716 62.300 0.366 0.000 1.004 42 V CB 1.765 33.794 31.823 0.343 0.000 1.045 42 V HN 0.601 nan 8.190 nan 0.000 0.465 43 S N 2.687 118.692 115.700 0.509 0.000 2.614 43 S HA 0.390 4.860 4.470 -0.001 0.000 0.265 43 S C -2.409 172.415 174.600 0.373 0.000 1.303 43 S CA -0.530 57.926 58.200 0.426 0.000 1.000 43 S CB 0.389 63.813 63.200 0.374 0.000 0.935 43 S HN 0.836 nan 8.310 nan 0.000 0.551 44 P HA -0.002 nan 4.420 nan 0.000 0.257 44 P C -1.880 175.574 177.300 0.258 0.000 1.162 44 P CA -0.512 62.681 63.100 0.154 0.000 0.762 44 P CB 0.064 31.729 31.700 -0.059 0.000 0.753 45 P HA -0.039 nan 4.420 nan 0.000 0.255 45 P C -0.228 177.173 177.300 0.168 0.000 1.248 45 P CA 0.569 63.847 63.100 0.297 0.000 0.807 45 P CB 0.240 31.814 31.700 -0.210 0.000 1.150 46 N N 0.656 119.433 118.700 0.129 0.000 2.509 46 N HA 0.049 4.789 4.740 -0.001 0.000 0.287 46 N C -0.190 175.308 175.510 -0.021 0.000 1.121 46 N CA -0.464 52.611 53.050 0.041 0.000 0.977 46 N CB 1.401 39.858 38.487 -0.049 0.000 1.167 46 N HN -0.041 nan 8.380 nan 0.000 0.476 47 E N 0.787 120.954 120.200 -0.055 0.000 2.652 47 E HA -0.130 4.219 4.350 -0.001 0.000 0.255 47 E C -0.334 176.182 176.600 -0.139 0.000 0.952 47 E CA 0.174 56.524 56.400 -0.084 0.000 0.947 47 E CB 0.237 29.884 29.700 -0.090 0.000 0.912 47 E HN 0.739 nan 8.360 nan 0.000 0.489 48 N N 1.987 120.606 118.700 -0.135 0.000 2.701 48 N HA 0.274 5.014 4.740 -0.001 0.000 0.290 48 N C -0.905 174.483 175.510 -0.202 0.000 1.338 48 N CA -0.761 52.190 53.050 -0.164 0.000 0.799 48 N CB 0.957 39.370 38.487 -0.122 0.000 1.491 48 N HN 0.178 nan 8.380 nan 0.000 0.540 49 V N 0.230 120.021 119.914 -0.204 0.000 2.614 49 V HA 0.378 4.498 4.120 -0.001 0.000 0.291 49 V C 0.589 176.593 176.094 -0.151 0.000 1.049 49 V CA -0.684 61.506 62.300 -0.184 0.000 1.038 49 V CB 0.663 32.425 31.823 -0.102 0.000 0.980 49 V HN 0.835 nan 8.190 nan 0.000 0.481 50 A N 6.938 129.681 122.820 -0.128 0.000 2.391 50 A HA 0.598 4.918 4.320 -0.001 0.000 0.316 50 A C -0.199 177.134 177.584 -0.418 0.000 1.381 50 A CA -0.298 51.560 52.037 -0.299 0.000 0.998 50 A CB -0.440 18.437 19.000 -0.204 0.000 1.147 50 A HN 0.769 nan 8.150 nan 0.000 0.545 51 I N 2.332 122.612 120.570 -0.483 0.000 2.342 51 I HA 0.175 4.345 4.170 -0.001 0.000 0.291 51 I C -0.051 175.702 176.117 -0.606 0.000 1.010 51 I CA -0.075 60.991 61.300 -0.390 0.000 1.308 51 I CB 1.055 38.882 38.000 -0.288 0.000 1.400 51 I HN 0.758 nan 8.210 nan 0.000 0.488 52 Y N 3.384 123.622 120.300 -0.104 0.000 2.458 52 Y HA 0.178 4.727 4.550 -0.001 0.000 0.256 52 Y C 0.629 176.529 175.900 -0.001 0.000 1.159 52 Y CA -0.312 57.765 58.100 -0.038 0.000 1.261 52 Y CB 0.248 38.742 38.460 0.057 0.000 1.119 52 Y HN 0.517 nan 8.280 nan 0.000 0.524 53 N N 1.433 120.152 118.700 0.032 0.000 2.640 53 N HA 0.227 4.967 4.740 -0.001 0.000 0.262 53 N C -2.898 172.549 175.510 -0.105 0.000 1.174 53 N CA -1.733 51.299 53.050 -0.030 0.000 0.791 53 N CB 1.096 39.598 38.487 0.026 0.000 1.279 53 N HN -0.168 nan 8.380 nan 0.000 0.535 54 P HA 0.099 nan 4.420 nan 0.000 0.271 54 P C -0.455 176.678 177.300 -0.278 0.000 1.244 54 P CA -0.300 62.456 63.100 -0.572 0.000 0.793 54 P CB 0.556 31.399 31.700 -1.428 0.000 0.984 55 F N 2.664 122.478 119.950 -0.227 0.000 2.519 55 F HA 0.078 4.604 4.527 -0.001 0.000 0.375 55 F C 0.899 176.695 175.800 -0.006 0.000 1.084 55 F CA -0.125 57.871 58.000 -0.006 0.000 1.147 55 F CB -0.124 38.955 39.000 0.131 0.000 1.088 55 F HN 0.239 nan 8.300 nan 0.000 0.555 56 R N 3.627 123.640 120.500 -0.812 0.000 3.109 56 R HA -0.169 4.171 4.340 -0.001 0.000 0.241 56 R C -2.529 173.527 176.300 -0.406 0.000 0.882 56 R CA 0.380 56.040 56.100 -0.732 0.000 0.604 56 R CB -2.519 27.234 30.300 -0.913 0.000 1.040 56 R HN 0.436 nan 8.270 nan 0.000 0.480 57 P HA -0.090 nan 4.420 nan 0.000 0.271 57 P C 1.513 178.523 177.300 -0.483 0.000 1.233 57 P CA -0.282 62.512 63.100 -0.510 0.000 0.789 57 P CB 0.211 31.107 31.700 -1.340 0.000 0.951 58 W N 2.738 123.890 121.300 -0.248 0.000 2.388 58 W HA -0.098 4.562 4.660 -0.001 0.000 0.294 58 W C 1.755 178.368 176.519 0.157 0.000 1.212 58 W CA 0.807 58.163 57.345 0.019 0.000 1.271 58 W CB -1.823 27.828 29.460 0.318 0.000 1.126 58 W HN 0.448 nan 8.180 nan 0.000 0.535 59 W N 3.521 124.356 121.300 -0.774 0.000 2.848 59 W HA 0.002 4.662 4.660 -0.000 0.000 0.241 59 W C 1.426 177.853 176.519 -0.153 0.000 1.289 59 W CA 0.902 57.865 57.345 -0.637 0.000 1.396 59 W CB -1.470 27.243 29.460 -1.245 0.000 1.138 59 W HN 0.245 nan 8.180 nan 0.000 0.677 60 E N 1.605 121.717 120.200 -0.147 0.000 2.418 60 E HA -0.111 4.238 4.350 -0.001 0.000 0.197 60 E C 1.725 178.323 176.600 -0.003 0.000 1.026 60 E CA 0.517 56.881 56.400 -0.060 0.000 0.862 60 E CB -0.403 29.126 29.700 -0.285 0.000 0.799 60 E HN 0.267 nan 8.360 nan 0.000 0.518 61 R N -0.357 120.154 120.500 0.019 0.000 2.313 61 R HA 0.039 4.378 4.340 -0.001 0.000 0.199 61 R C 0.191 176.316 176.300 -0.292 0.000 0.958 61 R CA 0.404 56.433 56.100 -0.119 0.000 1.047 61 R CB 0.109 30.335 30.300 -0.123 0.000 0.955 61 R HN 0.282 nan 8.270 nan 0.000 0.481 62 Y N 0.007 120.428 120.300 0.202 0.000 2.708 62 Y HA 0.224 4.774 4.550 -0.001 0.000 0.287 62 Y C 0.204 176.255 175.900 0.252 0.000 1.145 62 Y CA -0.185 58.066 58.100 0.252 0.000 1.249 62 Y CB 0.659 39.298 38.460 0.300 0.000 1.152 62 Y HN -0.086 nan 8.280 nan 0.000 0.532 63 Q N 1.304 121.212 119.800 0.180 0.000 3.300 63 Q HA 0.323 4.663 4.340 -0.001 0.000 0.271 63 Q C -2.830 173.174 176.000 0.006 0.000 0.926 63 Q CA -2.267 53.620 55.803 0.140 0.000 0.788 63 Q CB 1.090 29.902 28.738 0.122 0.000 1.385 63 Q HN 0.029 nan 8.270 nan 0.000 0.424 64 P HA -0.068 nan 4.420 nan 0.000 0.267 64 P C -0.192 176.985 177.300 -0.205 0.000 1.200 64 P CA 0.107 63.117 63.100 -0.149 0.000 0.772 64 P CB 1.326 32.919 31.700 -0.179 0.000 0.855 65 V N 0.418 120.171 119.914 -0.268 0.000 3.473 65 V HA 0.129 4.248 4.120 -0.001 0.000 0.253 65 V C 0.731 176.713 176.094 -0.187 0.000 1.340 65 V CA 1.338 63.492 62.300 -0.243 0.000 1.103 65 V CB 0.490 32.032 31.823 -0.469 0.000 0.881 65 V HN 0.828 nan 8.190 nan 0.000 0.451 66 S N -2.128 113.356 115.700 -0.361 0.000 2.683 66 S HA 0.427 4.897 4.470 -0.001 0.000 0.269 66 S C -0.942 173.262 174.600 -0.659 0.000 1.165 66 S CA -0.381 57.522 58.200 -0.494 0.000 0.840 66 S CB 0.784 63.852 63.200 -0.219 0.000 1.169 66 S HN -0.054 nan 8.310 nan 0.000 0.490 67 Y N 1.021 121.161 120.300 -0.267 0.000 2.607 67 Y HA 0.457 5.007 4.550 -0.001 0.000 0.266 67 Y C 0.608 176.408 175.900 -0.167 0.000 1.178 67 Y CA -0.806 57.056 58.100 -0.395 0.000 1.226 67 Y CB -0.135 38.022 38.460 -0.504 0.000 1.144 67 Y HN 0.382 nan 8.280 nan 0.000 0.528 68 K N 0.905 121.294 120.400 -0.019 0.000 2.350 68 K HA 0.142 4.462 4.320 -0.001 0.000 0.279 68 K C -0.495 176.132 176.600 0.046 0.000 1.027 68 K CA -0.450 55.848 56.287 0.018 0.000 0.969 68 K CB 0.745 33.247 32.500 0.004 0.000 0.954 68 K HN -0.057 nan 8.250 nan 0.000 0.474 69 L N 3.868 125.132 121.223 0.069 0.000 2.384 69 L HA 0.076 4.416 4.340 -0.001 0.000 0.258 69 L C -0.317 176.634 176.870 0.136 0.000 1.266 69 L CA 0.129 55.008 54.840 0.066 0.000 1.162 69 L CB -0.573 41.475 42.059 -0.018 0.000 1.375 69 L HN 0.615 nan 8.230 nan 0.000 0.420 70 c N 2.227 120.896 118.600 0.114 0.000 2.679 70 c HA 0.761 5.331 4.570 -0.001 0.000 0.354 70 c C 0.294 174.419 174.090 0.059 0.000 1.067 70 c CA 0.129 56.520 56.329 0.104 0.000 1.317 70 c CB 0.221 42.773 42.510 0.070 0.000 1.843 70 c HN 0.888 nan 8.230 nan 0.000 0.459 71 T N 2.113 116.696 114.554 0.049 0.000 2.647 71 T HA 0.489 4.838 4.350 -0.001 0.000 0.295 71 T C 0.911 175.548 174.700 -0.105 0.000 1.126 71 T CA -0.647 61.435 62.100 -0.030 0.000 1.040 71 T CB 0.983 69.840 68.868 -0.019 0.000 1.472 71 T HN 0.538 nan 8.240 nan 0.000 0.500 72 R N 0.116 120.529 120.500 -0.145 0.000 2.237 72 R HA 0.045 4.385 4.340 -0.001 0.000 0.219 72 R C 1.899 178.038 176.300 -0.268 0.000 1.080 72 R CA 0.992 56.991 56.100 -0.168 0.000 0.995 72 R CB -0.389 29.816 30.300 -0.158 0.000 0.875 72 R HN 0.543 nan 8.270 nan 0.000 0.462 73 S N -0.560 114.863 115.700 -0.461 0.000 2.528 73 S HA 0.162 4.631 4.470 -0.001 0.000 0.219 73 S C 0.638 174.637 174.600 -1.001 0.000 0.985 73 S CA 0.566 58.238 58.200 -0.880 0.000 0.914 73 S CB 0.872 63.076 63.200 -1.660 0.000 0.776 73 S HN 0.635 nan 8.310 nan 0.000 0.526 74 G N 1.598 110.080 108.800 -0.530 0.000 2.351 74 G HA2 0.093 4.053 3.960 -0.001 0.000 0.353 74 G HA3 0.093 4.053 3.960 -0.001 0.000 0.353 74 G C -1.137 173.886 174.900 0.205 0.000 1.358 74 G CA -0.701 44.314 45.100 -0.141 0.000 0.995 74 G HN 0.325 nan 8.290 nan 0.000 0.611 75 N N -0.643 118.227 118.700 0.283 0.000 2.495 75 N HA 0.413 5.152 4.740 -0.001 0.000 0.294 75 N C 1.175 176.905 175.510 0.366 0.000 1.276 75 N CA 0.174 53.389 53.050 0.274 0.000 0.973 75 N CB 0.652 39.245 38.487 0.176 0.000 1.143 75 N HN 0.787 nan 8.380 nan 0.000 0.589 76 E N -0.949 119.405 120.200 0.257 0.000 2.110 76 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 76 E C 0.389 177.147 176.600 0.263 0.000 0.988 76 E CA 1.280 57.833 56.400 0.255 0.000 0.804 76 E CB -0.114 29.704 29.700 0.197 0.000 0.745 76 E HN 0.514 nan 8.360 nan 0.000 0.458 77 D N 0.689 121.216 120.400 0.212 0.000 2.097 77 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 77 D C 1.774 178.181 176.300 0.178 0.000 0.984 77 D CA 1.180 55.282 54.000 0.170 0.000 0.826 77 D CB -0.199 40.681 40.800 0.134 0.000 0.973 77 D HN 0.394 nan 8.370 nan 0.000 0.460 78 E N 0.020 120.367 120.200 0.245 0.000 2.110 78 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 78 E C 1.946 178.688 176.600 0.237 0.000 0.988 78 E CA 0.440 57.007 56.400 0.279 0.000 0.804 78 E CB -0.226 29.712 29.700 0.397 0.000 0.745 78 E HN 0.231 nan 8.360 nan 0.000 0.458 79 F N 1.862 121.834 119.950 0.037 0.000 2.113 79 F HA -0.108 4.419 4.527 -0.001 0.000 0.297 79 F C 2.370 178.019 175.800 -0.252 0.000 1.103 79 F CA 1.382 59.121 58.000 -0.436 0.000 1.248 79 F CB 0.059 38.759 39.000 -0.499 0.000 0.999 79 F HN -0.224 nan 8.300 nan 0.000 0.475 80 R N 0.388 120.884 120.500 -0.007 0.000 2.070 80 R HA -0.225 4.114 4.340 -0.001 0.000 0.233 80 R C 2.358 178.579 176.300 -0.132 0.000 1.137 80 R CA 1.562 57.621 56.100 -0.067 0.000 0.945 80 R CB -0.908 29.437 30.300 0.076 0.000 0.845 80 R HN 0.398 nan 8.270 nan 0.000 0.430 81 N N 0.912 119.583 118.700 -0.048 0.000 2.094 81 N HA -0.239 4.501 4.740 -0.001 0.000 0.191 81 N C 1.845 177.291 175.510 -0.106 0.000 1.023 81 N CA 1.670 54.700 53.050 -0.033 0.000 0.857 81 N CB -0.075 38.428 38.487 0.028 0.000 1.013 81 N HN 0.276 nan 8.380 nan 0.000 0.426 82 M N 0.624 120.113 119.600 -0.184 0.000 2.099 82 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 82 M C 1.860 177.942 176.300 -0.362 0.000 1.067 82 M CA 1.342 56.499 55.300 -0.237 0.000 1.124 82 M CB -0.022 32.417 32.600 -0.269 0.000 1.353 82 M HN -0.044 nan 8.290 nan 0.000 0.410 83 V N 0.487 120.076 119.914 -0.542 0.000 2.343 83 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 83 V C 2.317 178.107 176.094 -0.507 0.000 1.051 83 V CA 2.258 64.213 62.300 -0.574 0.000 1.036 83 V CB -1.376 30.058 31.823 -0.648 0.000 0.654 83 V HN 0.573 nan 8.190 nan 0.000 0.451 84 T N -0.073 114.289 114.554 -0.320 0.000 2.643 84 T HA -0.197 4.152 4.350 -0.001 0.000 0.264 84 T C 2.100 176.713 174.700 -0.146 0.000 1.045 84 T CA 1.735 63.741 62.100 -0.157 0.000 1.155 84 T CB -0.248 68.672 68.868 0.088 0.000 0.863 84 T HN 0.416 nan 8.240 nan 0.000 0.420 85 R N 0.124 120.557 120.500 -0.113 0.000 2.091 85 R HA -0.063 4.276 4.340 -0.001 0.000 0.238 85 R C 2.829 179.048 176.300 -0.135 0.000 1.136 85 R CA 1.476 57.528 56.100 -0.080 0.000 0.959 85 R CB -0.878 29.391 30.300 -0.052 0.000 0.856 85 R HN 0.380 nan 8.270 nan 0.000 0.437 86 c N 0.716 119.193 118.600 -0.205 0.000 2.429 86 c HA -0.047 4.523 4.570 -0.001 0.000 0.277 86 c C 2.360 176.277 174.090 -0.289 0.000 1.262 86 c CA 0.491 56.689 56.329 -0.219 0.000 1.733 86 c CB -1.030 41.332 42.510 -0.248 0.000 2.010 86 c HN 0.509 nan 8.230 nan 0.000 0.483 87 N N 1.492 119.905 118.700 -0.479 0.000 2.120 87 N HA -0.096 4.644 4.740 -0.001 0.000 0.188 87 N C 1.347 176.619 175.510 -0.396 0.000 1.024 87 N CA 1.113 53.746 53.050 -0.695 0.000 0.852 87 N CB -0.638 36.879 38.487 -1.617 0.000 1.003 87 N HN 0.532 nan 8.380 nan 0.000 0.424 88 N N 0.566 119.160 118.700 -0.177 0.000 2.364 88 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 88 N C 1.344 176.841 175.510 -0.022 0.000 1.022 88 N CA 0.656 53.722 53.050 0.027 0.000 0.883 88 N CB 0.045 38.582 38.487 0.084 0.000 0.965 88 N HN 0.266 nan 8.380 nan 0.000 0.438 89 V N -4.212 115.659 119.914 -0.072 0.000 3.271 89 V HA 0.543 4.662 4.120 -0.001 0.000 0.327 89 V C 1.139 177.195 176.094 -0.063 0.000 1.389 89 V CA 0.089 62.359 62.300 -0.049 0.000 1.156 89 V CB -0.095 31.707 31.823 -0.035 0.000 1.103 89 V HN 0.173 nan 8.190 nan 0.000 0.453 90 G N 0.299 109.035 108.800 -0.106 0.000 2.143 90 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.248 90 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.248 90 G C -0.009 174.833 174.900 -0.097 0.000 0.991 90 G CA 0.189 45.223 45.100 -0.110 0.000 0.689 90 G HN 0.926 nan 8.290 nan 0.000 0.522 91 V N 2.316 122.157 119.914 -0.122 0.000 2.334 91 V HA 0.516 4.635 4.120 -0.001 0.000 0.281 91 V C 0.637 176.635 176.094 -0.160 0.000 1.016 91 V CA -1.304 60.946 62.300 -0.084 0.000 0.832 91 V CB 1.306 33.094 31.823 -0.058 0.000 0.999 91 V HN 0.337 nan 8.190 nan 0.000 0.439 92 R N 4.194 124.620 120.500 -0.123 0.000 2.679 92 R HA 0.484 4.823 4.340 -0.001 0.000 0.269 92 R C -0.495 175.588 176.300 -0.361 0.000 1.076 92 R CA -0.536 55.403 56.100 -0.268 0.000 1.160 92 R CB 0.798 30.924 30.300 -0.291 0.000 1.054 92 R HN 0.417 nan 8.270 nan 0.000 0.507 93 I N 2.590 122.831 120.570 -0.549 0.000 2.433 93 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 93 I C -0.633 175.085 176.117 -0.665 0.000 1.001 93 I CA -0.905 60.120 61.300 -0.459 0.000 1.119 93 I CB 1.183 38.926 38.000 -0.429 0.000 1.289 93 I HN 0.422 nan 8.210 nan 0.000 0.438 94 Y N 4.550 124.809 120.300 -0.070 0.000 2.331 94 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 94 Y C 0.188 176.044 175.900 -0.073 0.000 0.960 94 Y CA -0.872 57.182 58.100 -0.076 0.000 1.130 94 Y CB 1.939 40.495 38.460 0.159 0.000 1.164 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.039 122.897 119.914 -0.093 0.000 2.607 95 V HA 0.092 4.212 4.120 -0.001 0.000 0.289 95 V C -0.083 176.108 176.094 0.162 0.000 1.053 95 V CA -0.645 61.696 62.300 0.068 0.000 0.996 95 V CB 1.389 33.267 31.823 0.092 0.000 0.995 95 V HN 0.662 nan 8.190 nan 0.000 0.476 96 D N 3.931 124.440 120.400 0.182 0.000 2.352 96 D HA 0.354 4.993 4.640 -0.001 0.000 0.245 96 D C 0.010 176.435 176.300 0.208 0.000 1.224 96 D CA -0.072 54.026 54.000 0.163 0.000 0.879 96 D CB 1.221 42.139 40.800 0.197 0.000 1.057 96 D HN 0.678 nan 8.370 nan 0.000 0.491 97 A N 4.157 127.092 122.820 0.191 0.000 2.260 97 A HA 0.401 4.721 4.320 -0.001 0.000 0.312 97 A C -0.148 177.511 177.584 0.126 0.000 1.321 97 A CA -0.677 51.471 52.037 0.186 0.000 0.928 97 A CB 0.691 19.742 19.000 0.085 0.000 1.158 97 A HN 0.378 nan 8.150 nan 0.000 0.542 98 V N 5.513 125.500 119.914 0.121 0.000 2.284 98 V HA 0.158 4.278 4.120 -0.001 0.000 0.260 98 V C 0.830 176.890 176.094 -0.056 0.000 1.084 98 V CA 0.267 62.584 62.300 0.029 0.000 0.894 98 V CB -0.431 31.402 31.823 0.016 0.000 1.119 98 V HN 0.867 nan 8.190 nan 0.000 0.484 99 I N 0.480 121.009 120.570 -0.067 0.000 4.154 99 I HA 0.351 4.521 4.170 -0.001 0.000 0.334 99 I C 1.451 177.522 176.117 -0.077 0.000 1.371 99 I CA 0.177 61.446 61.300 -0.053 0.000 1.110 99 I CB 0.141 38.118 38.000 -0.038 0.000 1.085 99 I HN 0.467 nan 8.210 nan 0.000 0.398 100 N N 1.550 120.171 118.700 -0.132 0.000 2.376 100 N HA -0.058 4.682 4.740 -0.001 0.000 0.177 100 N C 0.623 176.149 175.510 0.027 0.000 1.024 100 N CA 0.957 54.004 53.050 -0.004 0.000 0.893 100 N CB 0.196 38.777 38.487 0.156 0.000 0.980 100 N HN 0.688 nan 8.380 nan 0.000 0.439 101 H N -3.641 115.456 119.070 0.046 0.000 2.928 101 H HA 0.340 4.896 4.556 -0.000 0.000 0.285 101 H C -0.519 174.812 175.328 0.005 0.000 1.438 101 H CA -0.881 55.187 56.048 0.033 0.000 1.176 101 H CB 0.534 30.314 29.762 0.030 0.000 1.864 101 H HN -0.173 nan 8.280 nan 0.000 0.567 102 M N 0.628 120.332 119.600 0.174 0.000 2.385 102 M HA 0.319 4.798 4.480 -0.001 0.000 0.241 102 M C 0.798 177.184 176.300 0.144 0.000 0.892 102 M CA -0.384 54.907 55.300 -0.013 0.000 1.530 102 M CB 0.573 32.941 32.600 -0.387 0.000 1.325 102 M HN 0.878 nan 8.290 nan 0.000 0.803 103 C N 0.146 119.525 119.300 0.132 0.000 2.470 103 C HA 0.795 5.255 4.460 -0.001 0.000 0.350 103 C C 0.971 176.026 174.990 0.108 0.000 1.341 103 C CA -0.843 58.262 59.018 0.145 0.000 2.440 103 C CB -0.424 27.404 27.740 0.148 0.000 2.295 103 C HN 0.835 nan 8.230 nan 0.000 0.645 104 G N 1.573 110.411 108.800 0.064 0.000 2.491 104 G HA2 0.192 4.151 3.960 -0.001 0.000 0.238 104 G HA3 0.192 4.151 3.960 -0.001 0.000 0.238 104 G C 0.908 175.821 174.900 0.022 0.000 1.277 104 G CA 0.221 45.325 45.100 0.007 0.000 0.851 104 G HN 1.045 nan 8.290 nan 0.000 0.573 105 N N 1.372 120.058 118.700 -0.024 0.000 2.381 105 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 105 N C 1.864 177.353 175.510 -0.035 0.000 1.025 105 N CA 1.108 54.133 53.050 -0.040 0.000 0.888 105 N CB -0.105 38.341 38.487 -0.069 0.000 0.965 105 N HN 0.435 nan 8.380 nan 0.000 0.438 106 A N 1.054 123.858 122.820 -0.027 0.000 2.123 106 A HA 0.197 4.517 4.320 -0.001 0.000 0.214 106 A C 1.015 178.595 177.584 -0.007 0.000 1.152 106 A CA -0.115 51.907 52.037 -0.025 0.000 0.728 106 A CB -0.255 18.728 19.000 -0.028 0.000 0.814 106 A HN 0.116 nan 8.150 nan 0.000 0.464 107 V N 1.644 121.573 119.914 0.026 0.000 2.788 107 V HA 0.040 4.160 4.120 -0.001 0.000 0.307 107 V C 0.738 176.830 176.094 -0.003 0.000 1.069 107 V CA 0.023 62.360 62.300 0.061 0.000 1.173 107 V CB 0.838 32.762 31.823 0.169 0.000 0.925 107 V HN 0.391 nan 8.190 nan 0.000 0.492 108 S N 3.347 119.030 115.700 -0.028 0.000 2.548 108 S HA 0.494 4.963 4.470 -0.001 0.000 0.277 108 S C 0.501 174.921 174.600 -0.300 0.000 1.315 108 S CA -0.211 57.919 58.200 -0.117 0.000 1.050 108 S CB 1.074 64.228 63.200 -0.075 0.000 0.918 108 S HN 1.093 nan 8.310 nan 0.000 0.497 109 A N 2.568 125.179 122.820 -0.348 0.000 2.425 109 A HA 0.683 5.002 4.320 -0.001 0.000 0.242 109 A C 1.002 178.269 177.584 -0.528 0.000 1.077 109 A CA 0.479 52.172 52.037 -0.574 0.000 0.781 109 A CB -0.384 18.407 19.000 -0.348 0.000 1.020 109 A HN 1.328 nan 8.150 nan 0.000 0.494 110 G N -0.699 107.651 108.800 -0.750 0.000 2.334 110 G HA2 0.392 4.352 3.960 -0.001 0.000 0.249 110 G HA3 0.392 4.352 3.960 -0.001 0.000 0.249 110 G C 0.045 174.750 174.900 -0.325 0.000 1.327 110 G CA 0.576 45.479 45.100 -0.329 0.000 0.979 110 G HN 1.739 nan 8.290 nan 0.000 0.471 111 T N -2.305 112.236 114.554 -0.022 0.000 3.331 111 T HA 0.522 4.871 4.350 -0.001 0.000 0.282 111 T C 0.752 175.588 174.700 0.226 0.000 1.010 111 T CA 0.954 63.146 62.100 0.154 0.000 0.928 111 T CB 0.673 69.638 68.868 0.162 0.000 1.154 111 T HN 1.124 nan 8.240 nan 0.000 0.516 112 S N 2.880 118.738 115.700 0.265 0.000 4.139 112 S HA 0.450 4.920 4.470 -0.001 0.000 0.215 112 S C 0.279 175.088 174.600 0.347 0.000 1.390 112 S CA -0.549 57.830 58.200 0.299 0.000 0.885 112 S CB -1.005 62.357 63.200 0.270 0.000 1.560 112 S HN 0.774 nan 8.310 nan 0.000 0.449 113 S N 1.095 116.935 115.700 0.233 0.000 2.632 113 S HA 0.407 4.876 4.470 -0.001 0.000 0.289 113 S C 1.092 175.706 174.600 0.024 0.000 1.115 113 S CA -0.351 57.883 58.200 0.057 0.000 0.889 113 S CB 1.083 64.288 63.200 0.008 0.000 1.116 113 S HN 0.451 nan 8.310 nan 0.000 0.486 114 T N -2.987 111.543 114.554 -0.039 0.000 3.051 114 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 114 T C 1.099 175.801 174.700 0.003 0.000 1.127 114 T CA 0.982 63.064 62.100 -0.030 0.000 1.107 114 T CB -0.638 68.193 68.868 -0.062 0.000 0.898 114 T HN 0.646 nan 8.240 nan 0.000 0.517 115 c N 0.420 119.029 118.600 0.015 0.000 3.642 115 c HA 0.670 5.240 4.570 -0.001 0.000 0.305 115 c C 2.016 176.141 174.090 0.057 0.000 1.492 115 c CA -0.054 56.295 56.329 0.034 0.000 1.809 115 c CB -0.788 41.738 42.510 0.026 0.000 2.639 115 c HN 0.877 nan 8.230 nan 0.000 0.672 116 G N 1.501 110.348 108.800 0.079 0.000 2.159 116 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.256 116 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.256 116 G C 0.176 175.159 174.900 0.139 0.000 0.977 116 G CA 0.556 45.721 45.100 0.109 0.000 0.652 116 G HN 0.577 nan 8.290 nan 0.000 0.531 117 S N -0.175 115.604 115.700 0.130 0.000 2.562 117 S HA 0.414 4.883 4.470 -0.001 0.000 0.281 117 S C 0.021 174.789 174.600 0.279 0.000 1.333 117 S CA -0.285 58.012 58.200 0.162 0.000 1.052 117 S CB 0.823 64.081 63.200 0.096 0.000 0.884 117 S HN 0.606 nan 8.310 nan 0.000 0.506 118 Y N 4.420 124.813 120.300 0.156 0.000 2.309 118 Y HA 0.526 5.076 4.550 -0.001 0.000 0.327 118 Y C -0.509 175.522 175.900 0.218 0.000 1.172 118 Y CA -0.867 57.317 58.100 0.140 0.000 1.280 118 Y CB 0.290 38.769 38.460 0.031 0.000 1.234 118 Y HN 0.567 nan 8.280 nan 0.000 0.512 119 F N 3.351 122.652 119.950 -1.082 0.000 2.631 119 F HA 0.480 5.006 4.527 -0.001 0.000 0.308 119 F C -1.818 173.292 175.800 -1.149 0.000 1.097 119 F CA -1.506 55.909 58.000 -0.974 0.000 0.952 119 F CB 1.435 40.099 39.000 -0.560 0.000 1.307 119 F HN 0.445 nan 8.300 nan 0.000 0.450 120 N N 2.645 120.808 118.700 -0.895 0.000 2.640 120 N HA 0.369 5.108 4.740 -0.001 0.000 0.262 120 N C -2.593 172.618 175.510 -0.498 0.000 1.174 120 N CA -1.852 50.811 53.050 -0.644 0.000 0.791 120 N CB 2.142 40.415 38.487 -0.356 0.000 1.279 120 N HN 0.289 nan 8.380 nan 0.000 0.535 121 P HA -0.027 nan 4.420 nan 0.000 0.216 121 P C 1.318 178.516 177.300 -0.170 0.000 1.150 121 P CA 1.082 64.071 63.100 -0.184 0.000 0.837 121 P CB 0.281 31.966 31.700 -0.024 0.000 0.786 122 G N 0.091 108.793 108.800 -0.163 0.000 2.459 122 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 122 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 122 G C 1.489 176.318 174.900 -0.117 0.000 1.183 122 G CA 1.391 46.416 45.100 -0.124 0.000 0.776 122 G HN 0.432 nan 8.290 nan 0.000 0.552 123 S N -0.977 114.652 115.700 -0.118 0.000 2.605 123 S HA 0.292 4.761 4.470 -0.001 0.000 0.217 123 S C 1.094 175.659 174.600 -0.060 0.000 0.958 123 S CA 0.260 58.415 58.200 -0.076 0.000 0.919 123 S CB 0.260 63.437 63.200 -0.037 0.000 0.780 123 S HN 0.246 nan 8.310 nan 0.000 0.507 124 R N 0.470 120.903 120.500 -0.112 0.000 3.651 124 R HA -0.130 4.210 4.340 -0.001 0.000 0.292 124 R C -1.704 174.716 176.300 0.201 0.000 1.161 124 R CA 0.836 56.923 56.100 -0.023 0.000 0.787 124 R CB -2.841 27.457 30.300 -0.002 0.000 1.249 124 R HN 0.578 nan 8.270 nan 0.000 0.476 125 D N -0.370 119.995 120.400 -0.058 0.000 2.349 125 D HA 0.381 5.021 4.640 -0.001 0.000 0.232 125 D C -0.545 175.641 176.300 -0.190 0.000 1.071 125 D CA -0.105 53.926 54.000 0.052 0.000 0.832 125 D CB 0.450 41.299 40.800 0.081 0.000 1.086 125 D HN 0.019 nan 8.370 nan 0.000 0.504 126 F N 3.572 123.677 119.950 0.257 0.000 2.531 126 F HA 0.271 4.797 4.527 -0.001 0.000 0.333 126 F C -1.477 174.423 175.800 0.166 0.000 1.292 126 F CA -1.842 56.282 58.000 0.206 0.000 1.184 126 F CB 1.455 40.598 39.000 0.238 0.000 1.426 126 F HN 0.252 nan 8.300 nan 0.000 0.559 127 P HA -0.227 nan 4.420 nan 0.000 0.221 127 P C 1.354 178.744 177.300 0.150 0.000 1.145 127 P CA 1.379 64.607 63.100 0.214 0.000 0.795 127 P CB 0.343 32.174 31.700 0.218 0.000 0.775 128 A N -0.463 122.441 122.820 0.139 0.000 2.119 128 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 128 A C 2.299 179.873 177.584 -0.017 0.000 1.153 128 A CA 1.043 53.117 52.037 0.062 0.000 0.692 128 A CB -1.154 17.877 19.000 0.051 0.000 0.799 128 A HN 0.104 nan 8.150 nan 0.000 0.458 129 V N 0.453 120.328 119.914 -0.065 0.000 2.300 129 V HA 0.027 4.147 4.120 -0.001 0.000 0.241 129 V C -1.356 174.673 176.094 -0.109 0.000 1.034 129 V CA 1.327 63.493 62.300 -0.223 0.000 1.021 129 V CB -0.952 30.473 31.823 -0.664 0.000 0.662 129 V HN 0.489 nan 8.190 nan 0.000 0.458 130 P HA 0.413 nan 4.420 nan 0.000 0.289 130 P C -1.960 175.439 177.300 0.165 0.000 1.293 130 P CA -0.243 62.905 63.100 0.079 0.000 0.897 130 P CB 1.910 33.702 31.700 0.154 0.000 1.166 131 Y N -0.496 119.999 120.300 0.326 0.000 2.545 131 Y HA 0.523 5.072 4.550 -0.001 0.000 0.348 131 Y C 0.843 176.999 175.900 0.428 0.000 1.002 131 Y CA -0.504 57.802 58.100 0.343 0.000 1.039 131 Y CB 2.298 40.905 38.460 0.244 0.000 1.271 131 Y HN 0.525 nan 8.280 nan 0.000 0.467 132 S N -1.189 114.862 115.700 0.584 0.000 2.806 132 S HA 0.572 5.041 4.470 -0.001 0.000 0.306 132 S C 0.932 175.843 174.600 0.518 0.000 1.167 132 S CA -0.316 58.190 58.200 0.510 0.000 0.847 132 S CB 1.200 64.670 63.200 0.450 0.000 1.216 132 S HN 0.857 nan 8.310 nan 0.000 0.532 133 G N -0.337 108.634 108.800 0.284 0.000 2.479 133 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.220 133 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.220 133 G C 0.577 175.496 174.900 0.032 0.000 1.115 133 G CA 0.495 45.663 45.100 0.115 0.000 0.757 133 G HN 0.758 nan 8.290 nan 0.000 0.560 134 W N 0.707 122.111 121.300 0.173 0.000 2.961 134 W HA 0.228 4.888 4.660 -0.000 0.000 0.240 134 W C 0.928 177.465 176.519 0.030 0.000 1.305 134 W CA 0.105 57.502 57.345 0.087 0.000 1.465 134 W CB 0.402 29.884 29.460 0.037 0.000 1.135 134 W HN 0.105 nan 8.180 nan 0.000 0.688 135 D N -1.091 119.384 120.400 0.125 0.000 2.395 135 D HA 0.111 4.751 4.640 -0.001 0.000 0.213 135 D C -0.296 175.611 176.300 -0.655 0.000 1.110 135 D CA 0.277 54.124 54.000 -0.255 0.000 0.835 135 D CB -0.044 40.512 40.800 -0.407 0.000 0.965 135 D HN 0.029 nan 8.370 nan 0.000 0.505 136 F N 0.359 120.302 119.950 -0.013 0.000 2.575 136 F HA 0.326 4.853 4.527 -0.000 0.000 0.330 136 F C 1.413 177.209 175.800 -0.007 0.000 1.056 136 F CA -1.067 56.912 58.000 -0.035 0.000 0.964 136 F CB 0.852 39.834 39.000 -0.030 0.000 1.258 136 F HN -0.359 nan 8.300 nan 0.000 0.484 137 N N 1.028 119.843 118.700 0.192 0.000 2.362 137 N HA -0.049 4.690 4.740 -0.001 0.000 0.204 137 N C 0.718 176.283 175.510 0.093 0.000 1.166 137 N CA 0.317 53.440 53.050 0.120 0.000 0.831 137 N CB -0.259 38.295 38.487 0.111 0.000 1.008 137 N HN 0.585 nan 8.380 nan 0.000 0.472 138 D N 0.752 121.209 120.400 0.096 0.000 2.126 138 D HA -0.162 4.478 4.640 -0.001 0.000 0.190 138 D C 1.816 178.128 176.300 0.021 0.000 1.001 138 D CA 1.376 55.398 54.000 0.037 0.000 0.841 138 D CB -0.244 40.562 40.800 0.009 0.000 0.949 138 D HN 0.348 nan 8.370 nan 0.000 0.446 139 G N 0.262 109.075 108.800 0.022 0.000 2.534 139 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 139 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 139 G C 1.571 176.489 174.900 0.031 0.000 1.128 139 G CA 0.321 45.430 45.100 0.015 0.000 0.784 139 G HN 0.231 nan 8.290 nan 0.000 0.542 140 K N -0.520 119.908 120.400 0.048 0.000 2.166 140 K HA 0.049 4.369 4.320 -0.001 0.000 0.201 140 K C 0.980 177.614 176.600 0.056 0.000 1.052 140 K CA -0.090 56.231 56.287 0.058 0.000 0.969 140 K CB -0.135 32.414 32.500 0.081 0.000 0.761 140 K HN 0.238 nan 8.250 nan 0.000 0.459 141 c N 2.412 121.041 118.600 0.048 0.000 2.653 141 c HA 0.136 4.705 4.570 -0.001 0.000 0.421 141 c C 0.637 174.739 174.090 0.020 0.000 1.334 141 c CA -0.091 56.259 56.329 0.034 0.000 1.885 141 c CB -0.219 42.302 42.510 0.019 0.000 2.645 141 c HN 0.392 nan 8.230 nan 0.000 0.601 142 K N 2.878 123.289 120.400 0.018 0.000 2.399 142 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 142 K C 0.776 177.377 176.600 0.001 0.000 1.023 142 K CA 0.043 56.337 56.287 0.011 0.000 1.127 142 K CB 0.337 32.848 32.500 0.018 0.000 0.856 142 K HN 0.886 nan 8.250 nan 0.000 0.514 143 T N -3.210 111.340 114.554 -0.006 0.000 2.899 143 T HA 0.279 4.629 4.350 -0.001 0.000 0.284 143 T C 1.479 176.171 174.700 -0.013 0.000 1.004 143 T CA -0.532 61.560 62.100 -0.013 0.000 1.043 143 T CB 1.757 70.611 68.868 -0.024 0.000 1.013 143 T HN 0.125 nan 8.240 nan 0.000 0.518 144 G N 0.548 109.340 108.800 -0.013 0.000 2.422 144 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 144 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 144 G C 1.630 176.519 174.900 -0.018 0.000 1.140 144 G CA 0.799 45.890 45.100 -0.014 0.000 0.775 144 G HN 0.929 nan 8.290 nan 0.000 0.545 145 S N -1.239 114.448 115.700 -0.022 0.000 2.486 145 S HA 0.373 4.843 4.470 -0.001 0.000 0.220 145 S C 1.951 176.532 174.600 -0.032 0.000 1.011 145 S CA 1.032 59.215 58.200 -0.027 0.000 0.921 145 S CB 0.173 63.356 63.200 -0.029 0.000 0.785 145 S HN 1.475 nan 8.310 nan 0.000 0.517 146 G N 0.828 109.610 108.800 -0.030 0.000 2.195 146 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.246 146 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.246 146 G C -0.321 174.555 174.900 -0.041 0.000 0.984 146 G CA 0.234 45.315 45.100 -0.031 0.000 0.633 146 G HN 0.548 nan 8.290 nan 0.000 0.525 147 D N -0.169 120.201 120.400 -0.049 0.000 2.437 147 D HA 0.590 5.230 4.640 -0.001 0.000 0.259 147 D C 1.025 177.281 176.300 -0.074 0.000 1.118 147 D CA -0.600 53.361 54.000 -0.066 0.000 1.017 147 D CB 0.726 41.487 40.800 -0.064 0.000 1.120 147 D HN 0.228 nan 8.370 nan 0.000 0.541 148 I N 1.251 121.759 120.570 -0.104 0.000 2.452 148 I HA 0.018 4.187 4.170 -0.001 0.000 0.287 148 I C 1.303 177.367 176.117 -0.089 0.000 1.079 148 I CA 0.481 61.692 61.300 -0.148 0.000 1.387 148 I CB 0.543 38.390 38.000 -0.256 0.000 1.404 148 I HN 0.301 nan 8.210 nan 0.000 0.522 149 E N 3.661 123.816 120.200 -0.075 0.000 2.330 149 E HA 0.103 4.453 4.350 -0.001 0.000 0.200 149 E C 0.263 176.871 176.600 0.014 0.000 0.922 149 E CA 0.139 56.528 56.400 -0.018 0.000 0.935 149 E CB 0.563 30.253 29.700 -0.016 0.000 0.917 149 E HN 0.497 nan 8.360 nan 0.000 0.491 150 N N -0.455 118.226 118.700 -0.030 0.000 2.371 150 N HA 0.076 4.815 4.740 -0.001 0.000 0.291 150 N C -0.882 174.609 175.510 -0.030 0.000 1.053 150 N CA -0.217 52.849 53.050 0.026 0.000 0.870 150 N CB 0.951 39.449 38.487 0.017 0.000 1.503 150 N HN -0.075 nan 8.380 nan 0.000 0.485 151 Y N 2.035 122.334 120.300 -0.002 0.000 2.529 151 Y HA 0.139 4.689 4.550 -0.001 0.000 0.290 151 Y C 1.202 177.096 175.900 -0.011 0.000 1.177 151 Y CA 0.472 58.568 58.100 -0.006 0.000 1.305 151 Y CB 0.098 38.553 38.460 -0.009 0.000 1.047 151 Y HN 0.563 nan 8.280 nan 0.000 0.522 152 N N -0.633 118.125 118.700 0.096 0.000 2.398 152 N HA -0.064 4.676 4.740 -0.001 0.000 0.188 152 N C -0.290 175.234 175.510 0.024 0.000 1.122 152 N CA 0.264 53.349 53.050 0.057 0.000 0.866 152 N CB 0.281 38.797 38.487 0.048 0.000 0.970 152 N HN 0.059 nan 8.380 nan 0.000 0.462 153 D N 0.320 120.718 120.400 -0.003 0.000 2.473 153 D HA 0.271 4.910 4.640 -0.001 0.000 0.226 153 D C 0.710 176.983 176.300 -0.046 0.000 1.089 153 D CA -0.443 53.549 54.000 -0.013 0.000 0.883 153 D CB 0.868 41.657 40.800 -0.019 0.000 1.029 153 D HN 0.110 nan 8.370 nan 0.000 0.517 154 A N 3.020 125.823 122.820 -0.027 0.000 2.024 154 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 154 A C 1.984 179.485 177.584 -0.139 0.000 1.164 154 A CA 1.679 53.666 52.037 -0.084 0.000 0.643 154 A CB -0.320 18.658 19.000 -0.038 0.000 0.806 154 A HN 0.573 nan 8.150 nan 0.000 0.451 155 T N -0.411 114.149 114.554 0.010 0.000 2.737 155 T HA -0.170 4.179 4.350 -0.001 0.000 0.265 155 T C 2.102 176.816 174.700 0.024 0.000 1.038 155 T CA 1.543 63.717 62.100 0.123 0.000 1.144 155 T CB -0.245 68.743 68.868 0.200 0.000 0.866 155 T HN 0.784 nan 8.240 nan 0.000 0.434 156 Q N 0.902 120.686 119.800 -0.026 0.000 2.167 156 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 156 Q C 2.193 178.113 176.000 -0.134 0.000 0.970 156 Q CA 1.086 56.853 55.803 -0.059 0.000 0.855 156 Q CB -0.296 28.402 28.738 -0.065 0.000 0.911 156 Q HN 0.331 nan 8.270 nan 0.000 0.438 157 V N 1.009 120.799 119.914 -0.207 0.000 2.490 157 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 157 V C 2.228 178.251 176.094 -0.118 0.000 1.061 157 V CA 2.098 64.253 62.300 -0.242 0.000 1.064 157 V CB -0.444 31.199 31.823 -0.300 0.000 0.670 157 V HN 0.287 nan 8.190 nan 0.000 0.461 158 R N -0.185 120.162 120.500 -0.255 0.000 2.112 158 R HA 0.028 4.368 4.340 -0.001 0.000 0.216 158 R C 1.842 178.089 176.300 -0.089 0.000 1.080 158 R CA 0.972 56.874 56.100 -0.331 0.000 0.996 158 R CB -0.309 29.353 30.300 -1.064 0.000 0.902 158 R HN 0.463 nan 8.270 nan 0.000 0.449 159 D N -0.908 119.499 120.400 0.011 0.000 2.333 159 D HA 0.046 4.685 4.640 -0.001 0.000 0.208 159 D C 0.252 176.579 176.300 0.045 0.000 0.984 159 D CA 0.419 54.477 54.000 0.097 0.000 0.873 159 D CB 0.207 41.104 40.800 0.160 0.000 0.935 159 D HN 0.115 nan 8.370 nan 0.000 0.521 160 c N 0.781 119.377 118.600 -0.007 0.000 2.352 160 c HA 0.444 5.014 4.570 -0.001 0.000 0.387 160 c C 0.827 174.883 174.090 -0.056 0.000 1.294 160 c CA -0.970 55.341 56.329 -0.029 0.000 2.137 160 c CB 1.199 43.677 42.510 -0.054 0.000 2.146 160 c HN 0.085 nan 8.230 nan 0.000 0.559 161 R N 0.933 121.392 120.500 -0.068 0.000 2.389 161 R HA 0.314 4.653 4.340 -0.001 0.000 0.295 161 R C -0.687 175.510 176.300 -0.170 0.000 1.075 161 R CA -0.490 55.549 56.100 -0.101 0.000 1.005 161 R CB 0.259 30.508 30.300 -0.086 0.000 0.987 161 R HN 0.449 nan 8.270 nan 0.000 0.452 162 L N 4.584 125.653 121.223 -0.257 0.000 2.407 162 L HA 0.001 4.340 4.340 -0.001 0.000 0.282 162 L C 0.297 177.016 176.870 -0.253 0.000 1.110 162 L CA 0.700 55.336 54.840 -0.340 0.000 0.863 162 L CB 0.125 41.864 42.059 -0.534 0.000 1.207 162 L HN 0.929 nan 8.230 nan 0.000 0.454 163 T N 1.664 116.114 114.554 -0.173 0.000 3.639 163 T HA -0.176 4.173 4.350 -0.001 0.000 0.386 163 T C 1.084 175.688 174.700 -0.160 0.000 0.764 163 T CA 1.138 63.148 62.100 -0.150 0.000 1.954 163 T CB -2.359 66.410 68.868 -0.166 0.000 1.755 163 T HN 2.285 nan 8.240 nan 0.000 0.715 164 G N -0.244 108.474 108.800 -0.136 0.000 2.179 164 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 164 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 164 G C 0.091 174.920 174.900 -0.118 0.000 0.977 164 G CA 0.072 45.103 45.100 -0.115 0.000 0.641 164 G HN 1.083 nan 8.290 nan 0.000 0.533 165 L N 1.519 122.640 121.223 -0.171 0.000 2.361 165 L HA 0.384 4.724 4.340 -0.001 0.000 0.278 165 L C 1.304 178.136 176.870 -0.064 0.000 1.113 165 L CA -0.740 54.001 54.840 -0.165 0.000 0.849 165 L CB 0.808 42.606 42.059 -0.434 0.000 1.155 165 L HN 0.094 nan 8.230 nan 0.000 0.452 166 L N 3.525 124.743 121.223 -0.008 0.000 2.700 166 L HA -0.100 4.240 4.340 -0.001 0.000 0.276 166 L C 0.253 177.243 176.870 0.200 0.000 1.200 166 L CA 0.304 55.150 54.840 0.011 0.000 0.951 166 L CB -0.212 41.739 42.059 -0.180 0.000 1.226 166 L HN 0.573 nan 8.230 nan 0.000 0.489 167 D N 3.938 124.460 120.400 0.205 0.000 2.316 167 D HA 0.319 4.959 4.640 -0.001 0.000 0.245 167 D C -0.147 176.289 176.300 0.227 0.000 1.171 167 D CA -0.265 53.855 54.000 0.201 0.000 0.856 167 D CB 0.762 41.628 40.800 0.110 0.000 1.090 167 D HN 0.250 nan 8.370 nan 0.000 0.476 168 L N 2.332 123.594 121.223 0.065 0.000 2.456 168 L HA 0.266 4.606 4.340 -0.001 0.000 0.272 168 L C 0.677 177.481 176.870 -0.111 0.000 1.189 168 L CA -0.630 54.081 54.840 -0.215 0.000 0.846 168 L CB 0.753 42.638 42.059 -0.289 0.000 1.111 168 L HN 0.470 nan 8.230 nan 0.000 0.475 169 A N 4.864 127.577 122.820 -0.178 0.000 2.922 169 A HA 0.320 4.640 4.320 -0.001 0.000 0.298 169 A C 1.017 178.585 177.584 -0.028 0.000 1.588 169 A CA -0.392 51.619 52.037 -0.044 0.000 1.288 169 A CB -0.424 18.558 19.000 -0.030 0.000 1.130 169 A HN 0.829 nan 8.150 nan 0.000 0.557 170 L N 1.079 122.315 121.223 0.021 0.000 2.549 170 L HA -0.103 4.237 4.340 -0.001 0.000 0.229 170 L C 2.505 179.400 176.870 0.042 0.000 1.158 170 L CA 1.066 55.926 54.840 0.033 0.000 0.842 170 L CB -0.223 41.882 42.059 0.075 0.000 0.952 170 L HN 0.867 nan 8.230 nan 0.000 0.452 171 E N 1.162 121.388 120.200 0.042 0.000 2.371 171 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 171 E C 0.344 176.954 176.600 0.016 0.000 1.012 171 E CA 0.136 56.545 56.400 0.015 0.000 0.860 171 E CB 0.136 29.826 29.700 -0.016 0.000 0.811 171 E HN 0.370 nan 8.360 nan 0.000 0.502 172 K N 1.507 121.926 120.400 0.032 0.000 2.368 172 K HA 0.014 4.334 4.320 -0.001 0.000 0.282 172 K C 0.172 176.808 176.600 0.060 0.000 1.035 172 K CA 0.218 56.538 56.287 0.056 0.000 0.973 172 K CB 0.978 33.532 32.500 0.090 0.000 0.957 172 K HN -0.055 nan 8.250 nan 0.000 0.474 173 D N 1.723 122.163 120.400 0.065 0.000 2.219 173 D HA -0.200 4.440 4.640 -0.001 0.000 0.205 173 D C 1.436 177.783 176.300 0.079 0.000 0.970 173 D CA 1.134 55.166 54.000 0.053 0.000 0.851 173 D CB 0.102 40.931 40.800 0.047 0.000 0.943 173 D HN 0.608 nan 8.370 nan 0.000 0.488 174 Y N 0.186 120.502 120.300 0.025 0.000 2.181 174 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 174 Y C 1.958 177.908 175.900 0.083 0.000 1.146 174 Y CA 1.279 59.408 58.100 0.049 0.000 1.164 174 Y CB -0.389 38.107 38.460 0.060 0.000 0.982 174 Y HN -0.093 nan 8.280 nan 0.000 0.515 175 V N 0.908 120.858 119.914 0.060 0.000 2.307 175 V HA -0.297 3.823 4.120 -0.001 0.000 0.245 175 V C 2.372 178.431 176.094 -0.058 0.000 1.045 175 V CA 2.264 64.569 62.300 0.008 0.000 1.024 175 V CB -0.674 31.137 31.823 -0.020 0.000 0.651 175 V HN 0.322 nan 8.190 nan 0.000 0.449 176 R N 0.223 120.695 120.500 -0.047 0.000 2.117 176 R HA -0.168 4.172 4.340 -0.001 0.000 0.243 176 R C 2.536 178.774 176.300 -0.104 0.000 1.143 176 R CA 1.845 57.908 56.100 -0.062 0.000 0.968 176 R CB -0.539 29.738 30.300 -0.038 0.000 0.863 176 R HN 0.475 nan 8.270 nan 0.000 0.444 177 S N 0.501 116.124 115.700 -0.128 0.000 2.371 177 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 177 S C 1.674 176.152 174.600 -0.204 0.000 1.029 177 S CA 0.884 58.994 58.200 -0.150 0.000 0.978 177 S CB 0.033 63.154 63.200 -0.131 0.000 0.833 177 S HN 0.181 nan 8.310 nan 0.000 0.466 178 K N 1.428 121.652 120.400 -0.293 0.000 2.097 178 K HA 0.070 4.389 4.320 -0.001 0.000 0.206 178 K C 1.885 178.341 176.600 -0.241 0.000 1.049 178 K CA 0.928 57.051 56.287 -0.274 0.000 0.933 178 K CB -0.638 31.666 32.500 -0.327 0.000 0.717 178 K HN 0.412 nan 8.250 nan 0.000 0.442 179 I N 0.698 121.143 120.570 -0.209 0.000 2.286 179 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 179 I C 2.345 178.317 176.117 -0.243 0.000 1.104 179 I CA 1.008 62.148 61.300 -0.267 0.000 1.397 179 I CB -0.320 37.583 38.000 -0.162 0.000 1.072 179 I HN 0.025 nan 8.210 nan 0.000 0.417 180 A N 0.226 122.921 122.820 -0.207 0.000 1.969 180 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 180 A C 2.284 179.737 177.584 -0.218 0.000 1.169 180 A CA 1.735 53.639 52.037 -0.221 0.000 0.635 180 A CB -0.596 18.303 19.000 -0.168 0.000 0.810 180 A HN 0.511 nan 8.150 nan 0.000 0.445 181 E N -1.366 118.731 120.200 -0.171 0.000 2.077 181 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 181 E C 1.830 178.373 176.600 -0.096 0.000 0.989 181 E CA 1.617 57.944 56.400 -0.122 0.000 0.800 181 E CB -0.366 29.274 29.700 -0.100 0.000 0.746 181 E HN 0.699 nan 8.360 nan 0.000 0.452 182 Y N 0.978 121.095 120.300 -0.305 0.000 2.089 182 Y HA -0.178 4.371 4.550 -0.001 0.000 0.282 182 Y C 2.134 177.914 175.900 -0.200 0.000 1.139 182 Y CA 2.081 59.992 58.100 -0.315 0.000 1.123 182 Y CB -0.463 37.569 38.460 -0.713 0.000 0.980 182 Y HN 0.021 nan 8.280 nan 0.000 0.493 183 M N 0.242 119.512 119.600 -0.549 0.000 2.159 183 M HA -0.236 4.244 4.480 -0.001 0.000 0.263 183 M C 1.740 177.852 176.300 -0.314 0.000 1.063 183 M CA 1.702 56.631 55.300 -0.619 0.000 1.110 183 M CB -0.433 31.703 32.600 -0.773 0.000 1.374 183 M HN 0.259 nan 8.290 nan 0.000 0.411 184 N N -0.443 118.070 118.700 -0.311 0.000 2.244 184 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 184 N C 1.562 176.980 175.510 -0.153 0.000 1.016 184 N CA 1.235 54.066 53.050 -0.365 0.000 0.866 184 N CB -0.546 37.531 38.487 -0.684 0.000 0.980 184 N HN 0.470 nan 8.380 nan 0.000 0.430 185 H N 0.970 119.945 119.070 -0.160 0.000 2.353 185 H HA 0.069 4.625 4.556 -0.001 0.000 0.300 185 H C 2.003 177.315 175.328 -0.026 0.000 1.090 185 H CA 1.380 57.394 56.048 -0.057 0.000 1.327 185 H CB -0.247 29.494 29.762 -0.036 0.000 1.383 185 H HN 0.086 nan 8.280 nan 0.000 0.508 186 L N -0.413 120.744 121.223 -0.110 0.000 2.056 186 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 186 L C 2.542 179.388 176.870 -0.039 0.000 1.078 186 L CA 1.190 55.987 54.840 -0.072 0.000 0.749 186 L CB -0.388 41.658 42.059 -0.022 0.000 0.901 186 L HN 0.322 nan 8.230 nan 0.000 0.433 187 I N 0.169 120.744 120.570 0.010 0.000 2.179 187 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 187 I C 1.992 178.117 176.117 0.014 0.000 1.088 187 I CA 1.322 62.622 61.300 0.001 0.000 1.357 187 I CB -0.374 37.646 38.000 0.033 0.000 1.051 187 I HN 0.284 nan 8.210 nan 0.000 0.409 188 D N 0.681 121.098 120.400 0.030 0.000 2.264 188 D HA -0.094 4.545 4.640 -0.001 0.000 0.208 188 D C 2.155 178.486 176.300 0.051 0.000 0.966 188 D CA 1.081 55.124 54.000 0.073 0.000 0.864 188 D CB -0.092 40.768 40.800 0.100 0.000 0.933 188 D HN 0.383 nan 8.370 nan 0.000 0.499 189 I N -0.443 120.108 120.570 -0.032 0.000 2.439 189 I HA -0.055 4.115 4.170 -0.001 0.000 0.251 189 I C 1.724 177.895 176.117 0.091 0.000 1.139 189 I CA 1.164 62.457 61.300 -0.010 0.000 1.438 189 I CB 0.206 38.159 38.000 -0.078 0.000 1.085 189 I HN 0.173 nan 8.210 nan 0.000 0.427 190 G N 0.338 109.171 108.800 0.056 0.000 2.370 190 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.174 190 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.174 190 G C 0.379 175.199 174.900 -0.134 0.000 1.002 190 G CA -0.041 45.090 45.100 0.052 0.000 0.730 190 G HN 0.190 nan 8.290 nan 0.000 0.497 191 V N -0.267 119.518 119.914 -0.215 0.000 3.032 191 V HA 0.643 4.762 4.120 -0.001 0.000 0.307 191 V C 1.294 177.131 176.094 -0.429 0.000 1.097 191 V CA 1.103 63.184 62.300 -0.364 0.000 1.191 191 V CB 1.453 33.029 31.823 -0.411 0.000 0.964 191 V HN 1.397 nan 8.190 nan 0.000 0.494 192 A N 2.596 125.085 122.820 -0.553 0.000 2.348 192 A HA 0.781 5.100 4.320 -0.001 0.000 0.224 192 A C 1.102 178.504 177.584 -0.302 0.000 1.227 192 A CA 0.581 52.311 52.037 -0.512 0.000 0.885 192 A CB -0.489 18.242 19.000 -0.448 0.000 0.933 192 A HN 2.177 nan 8.150 nan 0.000 0.506 193 G N -1.767 106.786 108.800 -0.412 0.000 2.315 193 G HA2 0.468 4.428 3.960 -0.001 0.000 0.294 193 G HA3 0.468 4.428 3.960 -0.001 0.000 0.294 193 G C -1.573 173.006 174.900 -0.534 0.000 1.300 193 G CA -0.711 44.328 45.100 -0.102 0.000 0.843 193 G HN 0.220 nan 8.290 nan 0.000 0.527 194 F N -0.576 119.416 119.950 0.070 0.000 2.613 194 F HA 0.730 5.257 4.527 -0.001 0.000 0.310 194 F C 0.223 175.713 175.800 -0.517 0.000 1.085 194 F CA -0.874 57.054 58.000 -0.121 0.000 0.945 194 F CB 2.502 41.415 39.000 -0.144 0.000 1.298 194 F HN 0.519 nan 8.300 nan 0.000 0.455 195 R N 2.708 122.955 120.500 -0.422 0.000 2.229 195 R HA 0.587 4.926 4.340 -0.001 0.000 0.332 195 R C -1.667 174.459 176.300 -0.291 0.000 0.989 195 R CA -0.422 55.148 56.100 -0.885 0.000 0.842 195 R CB 0.585 30.507 30.300 -0.631 0.000 1.119 195 R HN 0.800 nan 8.270 nan 0.000 0.456 196 L N 4.630 125.704 121.223 -0.248 0.000 2.282 196 L HA 0.184 4.524 4.340 -0.001 0.000 0.287 196 L C 0.007 176.865 176.870 -0.019 0.000 1.075 196 L CA -0.579 54.209 54.840 -0.086 0.000 0.839 196 L CB 0.903 42.918 42.059 -0.073 0.000 1.219 196 L HN 0.670 nan 8.230 nan 0.000 0.434 197 D N 3.524 123.958 120.400 0.057 0.000 2.424 197 D HA 0.274 4.914 4.640 -0.001 0.000 0.244 197 D C 0.880 177.262 176.300 0.135 0.000 1.134 197 D CA 0.656 54.740 54.000 0.141 0.000 0.881 197 D CB 0.962 41.921 40.800 0.265 0.000 1.191 197 D HN 0.714 nan 8.370 nan 0.000 0.445 198 A N 2.819 125.734 122.820 0.160 0.000 2.745 198 A HA -0.239 4.081 4.320 -0.001 0.000 0.296 198 A C 1.785 179.435 177.584 0.110 0.000 1.500 198 A CA 1.175 53.340 52.037 0.214 0.000 0.766 198 A CB -2.099 17.122 19.000 0.368 0.000 1.030 198 A HN 0.444 nan 8.150 nan 0.000 0.489 199 S N -0.705 114.985 115.700 -0.018 0.000 2.442 199 S HA -0.135 4.335 4.470 -0.001 0.000 0.236 199 S C 1.776 176.252 174.600 -0.206 0.000 1.007 199 S CA 1.405 59.547 58.200 -0.096 0.000 0.965 199 S CB -0.112 62.972 63.200 -0.195 0.000 0.773 199 S HN 0.865 nan 8.310 nan 0.000 0.504 200 K N 0.930 121.138 120.400 -0.321 0.000 2.209 200 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 200 K C 0.964 177.337 176.600 -0.379 0.000 1.048 200 K CA 1.108 57.164 56.287 -0.384 0.000 0.940 200 K CB -0.100 32.112 32.500 -0.480 0.000 0.729 200 K HN 0.438 nan 8.250 nan 0.000 0.451 201 H N -0.295 118.752 119.070 -0.038 0.000 2.536 201 H HA 0.190 4.745 4.556 -0.001 0.000 0.276 201 H C 0.026 175.293 175.328 -0.102 0.000 1.019 201 H CA 0.337 56.338 56.048 -0.079 0.000 1.159 201 H CB -0.017 29.735 29.762 -0.017 0.000 1.373 201 H HN 0.187 nan 8.280 nan 0.000 0.584 202 M N -0.413 119.184 119.600 -0.004 0.000 2.591 202 M HA 0.207 4.686 4.480 -0.001 0.000 0.306 202 M C -0.973 175.316 176.300 -0.018 0.000 1.190 202 M CA -0.835 54.476 55.300 0.019 0.000 0.889 202 M CB 2.403 35.074 32.600 0.117 0.000 1.728 202 M HN 0.004 nan 8.290 nan 0.000 0.458 203 W N 2.032 123.379 121.300 0.079 0.000 2.238 203 W HA 0.254 4.913 4.660 -0.001 0.000 0.321 203 W C -1.801 174.697 176.519 -0.036 0.000 1.293 203 W CA -0.983 56.367 57.345 0.007 0.000 1.204 203 W CB -0.083 29.369 29.460 -0.014 0.000 1.167 203 W HN 0.481 nan 8.180 nan 0.000 0.553 204 P HA -0.220 nan 4.420 nan 0.000 0.216 204 P C 1.742 179.062 177.300 0.034 0.000 1.153 204 P CA 2.579 65.600 63.100 -0.132 0.000 0.858 204 P CB 0.071 31.553 31.700 -0.364 0.000 0.789 205 G N -0.461 108.385 108.800 0.076 0.000 2.422 205 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 205 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 205 G C 1.266 176.201 174.900 0.059 0.000 1.146 205 G CA 0.861 45.988 45.100 0.044 0.000 0.769 205 G HN 0.194 nan 8.290 nan 0.000 0.547 206 D N 0.500 120.976 120.400 0.126 0.000 2.144 206 D HA -0.032 4.607 4.640 -0.001 0.000 0.200 206 D C 2.567 178.911 176.300 0.072 0.000 0.978 206 D CA 0.351 54.413 54.000 0.104 0.000 0.833 206 D CB -0.022 40.886 40.800 0.180 0.000 0.961 206 D HN 0.362 nan 8.370 nan 0.000 0.470 207 I N 0.734 121.359 120.570 0.092 0.000 2.142 207 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 207 I C 2.389 178.521 176.117 0.025 0.000 1.078 207 I CA 0.925 62.261 61.300 0.061 0.000 1.343 207 I CB -0.146 37.919 38.000 0.109 0.000 1.046 207 I HN -0.098 nan 8.210 nan 0.000 0.405 208 K N 1.677 122.097 120.400 0.033 0.000 2.113 208 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 208 K C 1.997 178.596 176.600 -0.002 0.000 1.047 208 K CA 1.820 58.116 56.287 0.014 0.000 0.928 208 K CB -0.354 32.157 32.500 0.018 0.000 0.716 208 K HN 0.324 nan 8.250 nan 0.000 0.446 209 A N 0.216 123.036 122.820 0.001 0.000 2.019 209 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 209 A C 2.126 179.695 177.584 -0.025 0.000 1.164 209 A CA 1.540 53.571 52.037 -0.010 0.000 0.644 209 A CB -0.526 18.471 19.000 -0.005 0.000 0.805 209 A HN 0.370 nan 8.150 nan 0.000 0.449 210 I N -0.592 119.958 120.570 -0.034 0.000 2.400 210 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 210 I C 2.180 178.245 176.117 -0.087 0.000 1.109 210 I CA 0.590 61.849 61.300 -0.068 0.000 1.425 210 I CB -0.302 37.648 38.000 -0.084 0.000 1.094 210 I HN 0.251 nan 8.210 nan 0.000 0.425 211 L N 0.524 121.704 121.223 -0.072 0.000 2.042 211 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 211 L C 1.996 178.835 176.870 -0.052 0.000 1.076 211 L CA 1.263 56.058 54.840 -0.074 0.000 0.749 211 L CB -0.836 41.190 42.059 -0.055 0.000 0.893 211 L HN 0.275 nan 8.230 nan 0.000 0.432 212 D N 0.501 120.881 120.400 -0.034 0.000 2.265 212 D HA -0.157 4.483 4.640 -0.001 0.000 0.208 212 D C 1.879 178.170 176.300 -0.017 0.000 0.977 212 D CA 1.179 55.167 54.000 -0.019 0.000 0.871 212 D CB -0.021 40.772 40.800 -0.012 0.000 0.925 212 D HN 0.355 nan 8.370 nan 0.000 0.485 213 K N -0.241 120.137 120.400 -0.036 0.000 2.444 213 K HA 0.149 4.468 4.320 -0.001 0.000 0.193 213 K C 0.556 177.130 176.600 -0.043 0.000 1.024 213 K CA -0.031 56.236 56.287 -0.033 0.000 1.077 213 K CB 0.538 33.002 32.500 -0.061 0.000 0.833 213 K HN 0.091 nan 8.250 nan 0.000 0.517 214 L N 1.187 122.376 121.223 -0.055 0.000 2.350 214 L HA 0.214 4.554 4.340 -0.001 0.000 0.275 214 L C 0.566 177.470 176.870 0.057 0.000 1.099 214 L CA -0.613 54.182 54.840 -0.075 0.000 0.808 214 L CB 0.637 42.636 42.059 -0.101 0.000 1.149 214 L HN 0.191 nan 8.230 nan 0.000 0.442 215 H N 0.846 119.898 119.070 -0.031 0.000 2.639 215 H HA 0.134 4.689 4.556 -0.001 0.000 0.373 215 H C -0.279 175.033 175.328 -0.027 0.000 1.372 215 H CA -0.617 55.418 56.048 -0.022 0.000 1.448 215 H CB 0.695 30.448 29.762 -0.016 0.000 1.544 215 H HN 0.589 nan 8.280 nan 0.000 0.615 216 N N -0.085 118.682 118.700 0.112 0.000 2.408 216 N HA 0.156 4.895 4.740 -0.001 0.000 0.260 216 N C -0.421 175.092 175.510 0.005 0.000 1.242 216 N CA -0.686 52.381 53.050 0.029 0.000 0.959 216 N CB 0.857 39.351 38.487 0.012 0.000 1.201 216 N HN 0.199 nan 8.380 nan 0.000 0.511 217 L N 1.081 122.246 121.223 -0.097 0.000 2.483 217 L HA 0.007 4.347 4.340 -0.001 0.000 0.275 217 L C 0.743 177.610 176.870 -0.004 0.000 1.220 217 L CA -0.069 54.635 54.840 -0.227 0.000 0.833 217 L CB -0.048 41.565 42.059 -0.743 0.000 1.102 217 L HN 0.590 nan 8.230 nan 0.000 0.490 218 N N 0.133 118.906 118.700 0.120 0.000 2.374 218 N HA -0.091 4.648 4.740 -0.001 0.000 0.269 218 N C 1.064 176.767 175.510 0.323 0.000 1.310 218 N CA 0.275 53.483 53.050 0.263 0.000 0.877 218 N CB 0.634 39.369 38.487 0.414 0.000 1.096 218 N HN 0.621 nan 8.380 nan 0.000 0.484 219 S N 2.474 118.262 115.700 0.148 0.000 2.547 219 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 219 S C 1.149 175.762 174.600 0.022 0.000 0.980 219 S CA 0.325 58.586 58.200 0.102 0.000 0.941 219 S CB -0.078 63.144 63.200 0.036 0.000 0.763 219 S HN 0.620 nan 8.310 nan 0.000 0.532 220 N N 0.107 118.765 118.700 -0.069 0.000 2.409 220 N HA 0.039 4.779 4.740 -0.001 0.000 0.179 220 N C 0.623 175.907 175.510 -0.376 0.000 1.032 220 N CA 0.882 53.739 53.050 -0.321 0.000 0.898 220 N CB -0.052 38.058 38.487 -0.628 0.000 0.971 220 N HN 0.613 nan 8.380 nan 0.000 0.441 221 W N -0.475 120.805 121.300 -0.033 0.000 2.873 221 W HA 0.293 4.952 4.660 -0.001 0.000 0.282 221 W C -0.268 175.969 176.519 -0.470 0.000 1.118 221 W CA -0.157 57.013 57.345 -0.292 0.000 1.480 221 W CB 0.212 29.384 29.460 -0.481 0.000 0.954 221 W HN -0.186 nan 8.180 nan 0.000 0.591 222 F N 1.600 121.651 119.950 0.168 0.000 2.561 222 F HA 0.482 5.009 4.527 -0.001 0.000 0.321 222 F C -1.761 174.067 175.800 0.047 0.000 1.065 222 F CA -2.953 55.102 58.000 0.091 0.000 0.934 222 F CB 0.071 39.115 39.000 0.073 0.000 1.215 222 F HN -0.417 nan 8.300 nan 0.000 0.471 223 P HA 0.130 nan 4.420 nan 0.000 0.268 223 P C -0.729 176.639 177.300 0.114 0.000 1.208 223 P CA -0.233 62.939 63.100 0.121 0.000 0.777 223 P CB 0.595 32.350 31.700 0.092 0.000 0.875 224 A N 1.820 124.682 122.820 0.069 0.000 2.540 224 A HA 0.402 4.722 4.320 -0.001 0.000 0.239 224 A C 1.473 179.083 177.584 0.043 0.000 1.061 224 A CA 0.734 52.801 52.037 0.050 0.000 0.758 224 A CB -1.350 17.667 19.000 0.028 0.000 0.991 224 A HN 0.946 nan 8.150 nan 0.000 0.502 225 G N 1.460 110.280 108.800 0.033 0.000 2.157 225 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.248 225 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.248 225 G C 0.373 175.287 174.900 0.023 0.000 0.979 225 G CA 0.275 45.390 45.100 0.024 0.000 0.650 225 G HN 1.172 nan 8.290 nan 0.000 0.529 226 S N 1.150 116.865 115.700 0.025 0.000 2.481 226 S HA 0.430 4.900 4.470 -0.001 0.000 0.276 226 S C 0.544 175.118 174.600 -0.042 0.000 1.247 226 S CA -0.035 58.167 58.200 0.002 0.000 1.053 226 S CB 1.055 64.261 63.200 0.010 0.000 0.925 226 S HN 0.422 nan 8.310 nan 0.000 0.491 227 K N 4.100 124.483 120.400 -0.028 0.000 2.118 227 K HA 0.359 4.679 4.320 -0.001 0.000 0.267 227 K C -2.388 174.193 176.600 -0.032 0.000 0.991 227 K CA -2.103 54.166 56.287 -0.029 0.000 0.916 227 K CB 0.639 33.125 32.500 -0.023 0.000 1.041 227 K HN 0.346 nan 8.250 nan 0.000 0.455 228 P HA -0.061 nan 4.420 nan 0.000 0.269 228 P C -0.629 176.754 177.300 0.139 0.000 1.209 228 P CA -0.172 62.948 63.100 0.033 0.000 0.776 228 P CB 0.367 32.136 31.700 0.114 0.000 0.876 229 F N 3.939 123.905 119.950 0.027 0.000 2.467 229 F HA 0.253 4.780 4.527 -0.001 0.000 0.362 229 F C -0.167 175.720 175.800 0.144 0.000 1.090 229 F CA -0.619 57.420 58.000 0.065 0.000 1.202 229 F CB -0.043 39.037 39.000 0.133 0.000 1.113 229 F HN 0.092 nan 8.300 nan 0.000 0.541 230 I N 8.659 129.023 120.570 -0.343 0.000 2.418 230 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 230 I C -1.203 174.672 176.117 -0.402 0.000 1.008 230 I CA -0.777 60.347 61.300 -0.293 0.000 1.104 230 I CB 1.075 38.992 38.000 -0.138 0.000 1.264 230 I HN 0.515 nan 8.210 nan 0.000 0.438 231 Y N 3.249 123.246 120.300 -0.505 0.000 2.361 231 Y HA 0.688 5.237 4.550 -0.001 0.000 0.337 231 Y C -0.358 175.461 175.900 -0.135 0.000 0.965 231 Y CA -1.416 56.473 58.100 -0.352 0.000 1.091 231 Y CB 0.839 39.056 38.460 -0.405 0.000 1.182 231 Y HN 0.482 nan 8.280 nan 0.000 0.450 232 Q N 2.927 122.740 119.800 0.023 0.000 2.322 232 Q HA 0.146 4.486 4.340 -0.001 0.000 0.256 232 Q C -0.483 175.526 176.000 0.016 0.000 0.960 232 Q CA -0.426 55.365 55.803 -0.019 0.000 0.934 232 Q CB 1.108 29.838 28.738 -0.015 0.000 1.200 232 Q HN 0.789 nan 8.270 nan 0.000 0.435 233 E N 3.230 123.439 120.200 0.015 0.000 2.166 233 E HA 0.184 4.533 4.350 -0.001 0.000 0.279 233 E C -1.328 175.284 176.600 0.020 0.000 1.095 233 E CA -0.196 56.279 56.400 0.125 0.000 0.888 233 E CB 0.459 30.248 29.700 0.148 0.000 1.041 233 E HN 0.275 nan 8.360 nan 0.000 0.414 234 V N 7.212 127.166 119.914 0.067 0.000 2.488 234 V HA 0.264 4.384 4.120 -0.001 0.000 0.293 234 V C -0.114 175.991 176.094 0.019 0.000 1.027 234 V CA -0.650 61.592 62.300 -0.097 0.000 0.862 234 V CB 1.521 33.181 31.823 -0.272 0.000 1.008 234 V HN 0.660 nan 8.190 nan 0.000 0.428 235 I N 4.181 124.660 120.570 -0.152 0.000 2.291 235 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 235 I C -0.482 175.565 176.117 -0.116 0.000 1.064 235 I CA 0.219 61.363 61.300 -0.261 0.000 1.269 235 I CB 0.747 38.436 38.000 -0.518 0.000 1.418 235 I HN 0.604 nan 8.210 nan 0.000 0.485 236 D N 7.655 128.049 120.400 -0.011 0.000 2.473 236 D HA 0.481 5.120 4.640 -0.001 0.000 0.253 236 D C -0.383 175.938 176.300 0.036 0.000 1.233 236 D CA -0.338 53.668 54.000 0.010 0.000 0.908 236 D CB 1.080 41.903 40.800 0.038 0.000 1.170 236 D HN 0.283 nan 8.370 nan 0.000 0.558 237 L N 1.891 123.123 121.223 0.015 0.000 2.674 237 L HA 0.717 5.056 4.340 -0.001 0.000 0.182 237 L C 1.682 178.575 176.870 0.038 0.000 1.867 237 L CA -1.000 53.862 54.840 0.036 0.000 2.994 237 L CB -0.591 41.479 42.059 0.018 0.000 2.945 237 L HN 0.392 nan 8.230 nan 0.000 0.729 238 G N -1.137 107.681 108.800 0.030 0.000 2.508 238 G HA2 0.356 4.316 3.960 -0.001 0.000 0.278 238 G HA3 0.356 4.316 3.960 -0.001 0.000 0.278 238 G C 0.104 175.014 174.900 0.015 0.000 1.389 238 G CA -0.136 44.979 45.100 0.025 0.000 1.050 238 G HN 0.738 nan 8.290 nan 0.000 0.522 239 G N -0.537 108.270 108.800 0.013 0.000 2.816 239 G HA2 0.089 4.048 3.960 -0.001 0.000 0.341 239 G HA3 0.089 4.048 3.960 -0.001 0.000 0.341 239 G C 0.029 174.938 174.900 0.016 0.000 0.171 239 G CA 1.163 46.270 45.100 0.012 0.000 1.218 239 G HN 0.635 nan 8.290 nan 0.000 0.433 240 E N 2.651 122.863 120.200 0.020 0.000 2.354 240 E HA 0.200 4.549 4.350 -0.001 0.000 0.283 240 E C -1.591 175.026 176.600 0.028 0.000 0.938 240 E CA -1.650 54.769 56.400 0.030 0.000 0.777 240 E CB 2.190 31.909 29.700 0.031 0.000 1.222 240 E HN 0.246 nan 8.360 nan 0.000 0.423 241 P HA -0.103 nan 4.420 nan 0.000 0.216 241 P C 0.498 177.810 177.300 0.020 0.000 1.150 241 P CA 1.032 64.145 63.100 0.023 0.000 0.837 241 P CB 0.465 32.179 31.700 0.023 0.000 0.786 242 I N 0.497 121.082 120.570 0.024 0.000 2.416 242 I HA 0.104 4.274 4.170 -0.001 0.000 0.288 242 I C 0.651 176.796 176.117 0.047 0.000 1.051 242 I CA -0.274 61.046 61.300 0.034 0.000 1.375 242 I CB 0.609 38.628 38.000 0.032 0.000 1.407 242 I HN -0.152 nan 8.210 nan 0.000 0.516 243 K N 3.593 124.024 120.400 0.052 0.000 2.267 243 K HA 0.321 4.640 4.320 -0.001 0.000 0.246 243 K C 0.834 177.484 176.600 0.084 0.000 0.954 243 K CA -0.610 55.698 56.287 0.035 0.000 0.824 243 K CB 1.776 34.263 32.500 -0.020 0.000 1.167 243 K HN 0.599 nan 8.250 nan 0.000 0.431 244 S N -0.357 115.380 115.700 0.061 0.000 2.447 244 S HA -0.183 4.287 4.470 -0.001 0.000 0.233 244 S C 1.799 176.359 174.600 -0.066 0.000 1.006 244 S CA 1.267 59.533 58.200 0.110 0.000 0.957 244 S CB -0.436 62.849 63.200 0.141 0.000 0.773 244 S HN 0.667 nan 8.310 nan 0.000 0.507 245 S N 2.312 117.757 115.700 -0.424 0.000 2.442 245 S HA -0.135 4.335 4.470 -0.001 0.000 0.236 245 S C 1.176 175.345 174.600 -0.720 0.000 1.007 245 S CA 1.022 58.474 58.200 -1.247 0.000 0.965 245 S CB -0.592 62.137 63.200 -0.785 0.000 0.773 245 S HN 0.443 nan 8.310 nan 0.000 0.504 246 D N 0.541 120.775 120.400 -0.278 0.000 2.350 246 D HA -0.032 4.607 4.640 -0.001 0.000 0.216 246 D C 0.548 176.668 176.300 -0.299 0.000 0.968 246 D CA 0.897 54.741 54.000 -0.261 0.000 0.894 246 D CB -0.263 40.360 40.800 -0.295 0.000 0.909 246 D HN 0.623 nan 8.370 nan 0.000 0.520 247 Y N -0.972 119.286 120.300 -0.069 0.000 2.458 247 Y HA 0.120 4.670 4.550 -0.001 0.000 0.256 247 Y C 1.529 177.591 175.900 0.271 0.000 1.159 247 Y CA -0.468 57.685 58.100 0.088 0.000 1.261 247 Y CB -0.031 38.486 38.460 0.095 0.000 1.119 247 Y HN -0.179 nan 8.280 nan 0.000 0.524 248 F N 0.026 120.099 119.950 0.204 0.000 2.202 248 F HA -0.109 4.418 4.527 -0.001 0.000 0.301 248 F C 2.317 178.268 175.800 0.252 0.000 1.082 248 F CA 1.111 59.229 58.000 0.197 0.000 1.313 248 F CB -1.274 37.792 39.000 0.110 0.000 1.024 248 F HN 0.118 nan 8.300 nan 0.000 0.495 249 G N -0.756 108.261 108.800 0.363 0.000 2.776 249 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.209 249 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.209 249 G C 1.432 176.459 174.900 0.212 0.000 1.145 249 G CA 0.403 45.668 45.100 0.274 0.000 0.791 249 G HN 0.277 nan 8.290 nan 0.000 0.530 250 N N -0.005 118.823 118.700 0.212 0.000 2.294 250 N HA 0.241 4.981 4.740 -0.001 0.000 0.186 250 N C 1.102 176.613 175.510 0.001 0.000 1.107 250 N CA 0.939 54.046 53.050 0.095 0.000 0.884 250 N CB 1.558 40.121 38.487 0.126 0.000 1.030 250 N HN 0.417 nan 8.380 nan 0.000 0.482 251 G N 0.060 108.936 108.800 0.126 0.000 2.373 251 G HA2 0.077 4.037 3.960 -0.001 0.000 0.250 251 G HA3 0.077 4.037 3.960 -0.001 0.000 0.250 251 G C -1.327 173.748 174.900 0.291 0.000 1.304 251 G CA -0.879 44.231 45.100 0.017 0.000 0.948 251 G HN -0.032 nan 8.290 nan 0.000 0.474 252 R N -0.873 119.721 120.500 0.157 0.000 2.583 252 R HA 0.653 4.993 4.340 -0.001 0.000 0.268 252 R C -0.036 176.357 176.300 0.155 0.000 1.101 252 R CA -0.044 56.144 56.100 0.147 0.000 1.180 252 R CB 1.403 31.751 30.300 0.079 0.000 1.128 252 R HN 1.065 nan 8.270 nan 0.000 0.568 253 V N -2.618 117.399 119.914 0.172 0.000 2.876 253 V HA 0.416 4.536 4.120 -0.001 0.000 0.312 253 V C -0.012 176.187 176.094 0.176 0.000 1.085 253 V CA -1.124 61.288 62.300 0.187 0.000 0.945 253 V CB 1.794 33.762 31.823 0.243 0.000 1.017 253 V HN 0.915 nan 8.190 nan 0.000 0.428 254 T N -0.268 114.412 114.554 0.210 0.000 2.799 254 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 254 T C -0.068 174.722 174.700 0.151 0.000 0.947 254 T CA 0.077 62.309 62.100 0.221 0.000 1.141 254 T CB 0.726 69.760 68.868 0.278 0.000 0.891 254 T HN 1.016 nan 8.240 nan 0.000 0.533 255 E N 2.814 122.993 120.200 -0.034 0.000 1.936 255 E HA 0.295 4.645 4.350 -0.001 0.000 0.267 255 E C -0.320 176.070 176.600 -0.349 0.000 1.076 255 E CA -1.086 55.238 56.400 -0.127 0.000 0.870 255 E CB -0.604 29.001 29.700 -0.158 0.000 1.093 255 E HN 0.679 nan 8.360 nan 0.000 0.411 256 F N 2.410 122.266 119.950 -0.157 0.000 2.502 256 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 256 F C 1.725 177.392 175.800 -0.222 0.000 1.111 256 F CA 0.764 58.661 58.000 -0.171 0.000 1.445 256 F CB 0.172 39.172 39.000 0.000 0.000 1.081 256 F HN 0.378 nan 8.300 nan 0.000 0.558 257 K N -1.012 119.306 120.400 -0.137 0.000 2.283 257 K HA -0.196 4.124 4.320 -0.001 0.000 0.202 257 K C 1.723 178.069 176.600 -0.423 0.000 1.048 257 K CA 0.939 57.106 56.287 -0.200 0.000 0.948 257 K CB -0.349 32.054 32.500 -0.162 0.000 0.742 257 K HN 0.280 nan 8.250 nan 0.000 0.458 258 Y N 1.392 121.169 120.300 -0.872 0.000 2.036 258 Y HA -0.233 4.316 4.550 -0.001 0.000 0.273 258 Y C 2.461 178.235 175.900 -0.210 0.000 1.135 258 Y CA 2.089 59.752 58.100 -0.729 0.000 1.106 258 Y CB -0.765 37.273 38.460 -0.704 0.000 0.976 258 Y HN 0.042 nan 8.280 nan 0.000 0.483 259 G N -0.560 108.197 108.800 -0.072 0.000 2.432 259 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 259 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 259 G C 1.731 176.599 174.900 -0.054 0.000 1.135 259 G CA 0.951 46.018 45.100 -0.054 0.000 0.767 259 G HN 0.647 nan 8.290 nan 0.000 0.550 260 A N 0.936 123.741 122.820 -0.026 0.000 1.858 260 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 260 A C 2.380 179.970 177.584 0.010 0.000 1.190 260 A CA 1.894 53.939 52.037 0.015 0.000 0.617 260 A CB -0.269 18.771 19.000 0.066 0.000 0.827 260 A HN 0.198 nan 8.150 nan 0.000 0.443 261 K N -0.673 119.781 120.400 0.090 0.000 2.148 261 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 261 K C 1.771 178.344 176.600 -0.045 0.000 1.050 261 K CA 0.771 57.166 56.287 0.179 0.000 0.942 261 K CB -0.742 32.059 32.500 0.501 0.000 0.724 261 K HN 0.417 nan 8.250 nan 0.000 0.446 262 L N 0.721 121.831 121.223 -0.188 0.000 2.156 262 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 262 L C 2.016 178.649 176.870 -0.397 0.000 1.095 262 L CA 1.765 56.297 54.840 -0.514 0.000 0.770 262 L CB -0.922 40.796 42.059 -0.569 0.000 0.914 262 L HN 0.205 nan 8.230 nan 0.000 0.439 263 G N -1.734 106.899 108.800 -0.278 0.000 2.402 263 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 263 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 263 G C 1.518 176.136 174.900 -0.469 0.000 1.162 263 G CA 1.200 46.106 45.100 -0.324 0.000 0.777 263 G HN 0.491 nan 8.290 nan 0.000 0.539 264 T N -1.148 113.182 114.554 -0.373 0.000 2.904 264 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 264 T C 2.274 176.840 174.700 -0.222 0.000 1.059 264 T CA 1.193 63.078 62.100 -0.358 0.000 1.137 264 T CB -0.225 68.633 68.868 -0.017 0.000 0.879 264 T HN -0.001 nan 8.240 nan 0.000 0.467 265 V N 1.426 121.214 119.914 -0.210 0.000 2.270 265 V HA 0.002 4.122 4.120 -0.001 0.000 0.245 265 V C 2.688 178.607 176.094 -0.292 0.000 1.043 265 V CA 1.455 63.628 62.300 -0.211 0.000 1.014 265 V CB -0.524 31.091 31.823 -0.346 0.000 0.645 265 V HN 0.478 nan 8.190 nan 0.000 0.447 266 I N -0.497 119.845 120.570 -0.379 0.000 2.394 266 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 266 I C 2.531 178.489 176.117 -0.266 0.000 1.136 266 I CA 1.333 62.423 61.300 -0.350 0.000 1.425 266 I CB -0.292 37.484 38.000 -0.372 0.000 1.079 266 I HN 0.225 nan 8.210 nan 0.000 0.425 267 R N 0.930 121.235 120.500 -0.325 0.000 2.275 267 R HA 0.024 4.363 4.340 -0.001 0.000 0.199 267 R C 0.278 176.527 176.300 -0.085 0.000 0.989 267 R CA 0.155 56.083 56.100 -0.288 0.000 1.016 267 R CB 0.090 29.947 30.300 -0.738 0.000 0.918 267 R HN 0.184 nan 8.270 nan 0.000 0.473 268 K N -0.555 119.791 120.400 -0.090 0.000 3.117 268 K HA -0.159 4.161 4.320 -0.001 0.000 0.269 268 K C -0.999 175.735 176.600 0.224 0.000 1.098 268 K CA 0.361 56.667 56.287 0.031 0.000 0.785 268 K CB -1.152 31.355 32.500 0.013 0.000 1.242 268 K HN 0.138 nan 8.250 nan 0.000 0.491 269 W N 2.227 123.519 121.300 -0.012 0.000 2.158 269 W HA 0.042 4.702 4.660 -0.000 0.000 0.339 269 W C 1.099 177.630 176.519 0.021 0.000 1.294 269 W CA 0.235 57.581 57.345 0.003 0.000 1.231 269 W CB -0.425 29.039 29.460 0.006 0.000 1.143 269 W HN 0.423 nan 8.180 nan 0.000 0.571 270 N N -0.132 118.688 118.700 0.199 0.000 2.702 270 N HA -0.201 4.539 4.740 -0.001 0.000 0.255 270 N C 0.700 176.285 175.510 0.125 0.000 0.983 270 N CA 1.358 54.476 53.050 0.113 0.000 0.768 270 N CB -1.534 37.008 38.487 0.092 0.000 0.918 270 N HN 1.062 nan 8.380 nan 0.000 0.540 271 G N -2.301 106.573 108.800 0.123 0.000 2.162 271 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.260 271 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.260 271 G C -0.204 174.791 174.900 0.159 0.000 0.976 271 G CA 0.421 45.592 45.100 0.119 0.000 0.655 271 G HN 0.754 nan 8.290 nan 0.000 0.533 272 E N 0.600 120.909 120.200 0.182 0.000 2.366 272 E HA 0.491 4.841 4.350 -0.001 0.000 0.266 272 E C 0.498 177.077 176.600 -0.035 0.000 1.051 272 E CA 0.265 56.803 56.400 0.229 0.000 0.884 272 E CB 0.605 30.455 29.700 0.251 0.000 1.006 272 E HN 0.660 nan 8.360 nan 0.000 0.417 273 K N 1.250 121.477 120.400 -0.289 0.000 2.512 273 K HA 0.329 4.649 4.320 -0.001 0.000 0.263 273 K C 0.407 176.800 176.600 -0.345 0.000 0.966 273 K CA -0.836 55.223 56.287 -0.380 0.000 0.851 273 K CB 1.095 33.301 32.500 -0.489 0.000 1.395 273 K HN 0.324 nan 8.250 nan 0.000 0.440 274 M N 1.098 120.521 119.600 -0.294 0.000 2.267 274 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 274 M C 1.804 178.078 176.300 -0.043 0.000 1.063 274 M CA 2.176 57.320 55.300 -0.260 0.000 1.090 274 M CB -0.447 31.964 32.600 -0.315 0.000 1.392 274 M HN 0.872 nan 8.290 nan 0.000 0.422 275 S N -0.371 115.294 115.700 -0.059 0.000 2.469 275 S HA -0.154 4.316 4.470 -0.001 0.000 0.238 275 S C 1.438 176.218 174.600 0.300 0.000 0.998 275 S CA 0.808 59.116 58.200 0.179 0.000 0.957 275 S CB -0.680 62.542 63.200 0.037 0.000 0.764 275 S HN 0.442 nan 8.310 nan 0.000 0.514 276 Y N 1.496 121.883 120.300 0.145 0.000 2.516 276 Y HA 0.340 4.890 4.550 -0.001 0.000 0.291 276 Y C 1.788 177.842 175.900 0.257 0.000 1.131 276 Y CA -0.767 57.449 58.100 0.194 0.000 1.281 276 Y CB -0.695 37.913 38.460 0.248 0.000 1.013 276 Y HN 0.291 nan 8.280 nan 0.000 0.554 277 L N -0.088 121.251 121.223 0.193 0.000 2.622 277 L HA -0.120 4.219 4.340 -0.001 0.000 0.233 277 L C 2.305 179.049 176.870 -0.209 0.000 1.156 277 L CA 0.589 55.371 54.840 -0.097 0.000 0.866 277 L CB -0.371 41.445 42.059 -0.406 0.000 0.980 277 L HN 0.125 nan 8.230 nan 0.000 0.448 278 K N 1.749 121.914 120.400 -0.392 0.000 2.089 278 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 278 K C 1.168 177.479 176.600 -0.482 0.000 1.048 278 K CA 1.947 57.651 56.287 -0.971 0.000 0.926 278 K CB 0.038 32.184 32.500 -0.591 0.000 0.714 278 K HN 0.442 nan 8.250 nan 0.000 0.448 279 N N -0.436 118.188 118.700 -0.127 0.000 2.389 279 N HA -0.071 4.669 4.740 -0.001 0.000 0.260 279 N C -0.673 174.849 175.510 0.019 0.000 1.191 279 N CA -0.452 52.569 53.050 -0.047 0.000 0.885 279 N CB -0.571 37.920 38.487 0.007 0.000 1.162 279 N HN 0.258 nan 8.380 nan 0.000 0.512 280 W N 1.441 122.478 121.300 -0.438 0.000 2.314 280 W HA 0.281 4.940 4.660 -0.001 0.000 0.339 280 W C 0.465 176.602 176.519 -0.637 0.000 1.293 280 W CA 1.944 58.775 57.345 -0.857 0.000 1.288 280 W CB 0.371 29.280 29.460 -0.917 0.000 1.186 280 W HN 0.464 nan 8.180 nan 0.000 0.566 281 G N 3.964 111.998 108.800 -1.277 0.000 2.250 281 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.189 281 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.189 281 G C 0.260 174.786 174.900 -0.622 0.000 1.298 281 G CA 0.025 44.570 45.100 -0.924 0.000 1.246 281 G HN 0.442 nan 8.290 nan 0.000 0.513 282 E N 0.543 120.665 120.200 -0.131 0.000 2.118 282 E HA 0.040 4.390 4.350 -0.001 0.000 0.195 282 E C 2.546 179.064 176.600 -0.138 0.000 0.992 282 E CA 1.799 58.178 56.400 -0.036 0.000 0.804 282 E CB -0.565 29.170 29.700 0.058 0.000 0.741 282 E HN 0.808 nan 8.360 nan 0.000 0.458 283 G N -0.131 108.592 108.800 -0.130 0.000 2.532 283 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.222 283 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.222 283 G C 0.504 175.287 174.900 -0.195 0.000 1.102 283 G CA 0.645 45.677 45.100 -0.113 0.000 0.742 283 G HN 0.273 nan 8.290 nan 0.000 0.577 284 W N 0.064 120.972 121.300 -0.653 0.000 3.388 284 W HA 0.448 5.108 4.660 -0.001 0.000 0.324 284 W C 1.626 177.742 176.519 -0.671 0.000 1.250 284 W CA -0.261 56.595 57.345 -0.814 0.000 1.809 284 W CB -0.059 28.527 29.460 -1.456 0.000 1.083 284 W HN 0.322 nan 8.180 nan 0.000 0.685 285 G N -0.461 108.199 108.800 -0.232 0.000 2.136 285 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 285 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 285 G C -0.054 174.973 174.900 0.212 0.000 0.989 285 G CA -0.470 44.618 45.100 -0.020 0.000 0.682 285 G HN 0.004 nan 8.290 nan 0.000 0.522 286 F N 0.142 120.073 119.950 -0.032 0.000 2.370 286 F HA 0.646 5.173 4.527 -0.001 0.000 0.319 286 F C 1.376 177.254 175.800 0.130 0.000 1.129 286 F CA -1.518 56.479 58.000 -0.005 0.000 1.109 286 F CB 0.529 39.401 39.000 -0.212 0.000 1.262 286 F HN 0.338 nan 8.300 nan 0.000 0.534 287 V N -0.242 119.912 119.914 0.400 0.000 3.237 287 V HA 0.275 4.395 4.120 -0.001 0.000 0.305 287 V C -2.502 173.743 176.094 0.251 0.000 1.096 287 V CA -1.705 60.806 62.300 0.352 0.000 1.130 287 V CB -0.420 31.625 31.823 0.369 0.000 1.048 287 V HN 0.523 nan 8.190 nan 0.000 0.484 288 P HA 0.080 nan 4.420 nan 0.000 0.267 288 P C 0.961 178.136 177.300 -0.209 0.000 1.200 288 P CA 0.587 63.657 63.100 -0.050 0.000 0.772 288 P CB 0.689 32.291 31.700 -0.163 0.000 0.855 289 S N 2.106 117.628 115.700 -0.296 0.000 2.383 289 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 289 S C 1.278 175.632 174.600 -0.410 0.000 1.030 289 S CA 1.945 59.775 58.200 -0.616 0.000 1.002 289 S CB -0.923 62.012 63.200 -0.441 0.000 0.829 289 S HN 0.615 nan 8.310 nan 0.000 0.467 290 D N -0.262 119.964 120.400 -0.291 0.000 2.378 290 D HA -0.023 4.617 4.640 -0.001 0.000 0.227 290 D C 1.372 177.519 176.300 -0.255 0.000 1.012 290 D CA 0.307 54.161 54.000 -0.243 0.000 0.905 290 D CB -0.240 40.421 40.800 -0.231 0.000 0.895 290 D HN 0.304 nan 8.370 nan 0.000 0.532 291 R N -0.175 120.137 120.500 -0.313 0.000 2.509 291 R HA 0.422 4.761 4.340 -0.001 0.000 0.297 291 R C 0.052 176.276 176.300 -0.126 0.000 0.951 291 R CA -0.157 55.774 56.100 -0.282 0.000 1.103 291 R CB 0.853 30.730 30.300 -0.705 0.000 1.283 291 R HN 0.161 nan 8.270 nan 0.000 0.534 292 A N 1.771 124.496 122.820 -0.159 0.000 2.301 292 A HA 0.512 4.831 4.320 -0.001 0.000 0.312 292 A C -0.562 176.997 177.584 -0.041 0.000 1.182 292 A CA -0.445 51.533 52.037 -0.098 0.000 0.826 292 A CB 0.891 19.771 19.000 -0.199 0.000 1.134 292 A HN 0.108 nan 8.150 nan 0.000 0.501 293 L N 5.200 126.434 121.223 0.019 0.000 2.316 293 L HA 0.626 4.965 4.340 -0.001 0.000 0.280 293 L C -0.352 176.534 176.870 0.027 0.000 1.006 293 L CA -0.329 54.545 54.840 0.057 0.000 0.836 293 L CB 0.821 42.895 42.059 0.026 0.000 1.221 293 L HN 0.672 nan 8.230 nan 0.000 0.418 294 V N 3.100 122.960 119.914 -0.091 0.000 2.975 294 V HA 0.848 4.967 4.120 -0.001 0.000 0.318 294 V C -0.618 175.421 176.094 -0.091 0.000 1.077 294 V CA -0.593 61.483 62.300 -0.372 0.000 1.000 294 V CB 1.851 33.128 31.823 -0.910 0.000 1.066 294 V HN 0.743 nan 8.190 nan 0.000 0.452 295 F N -1.163 118.612 119.950 -0.291 0.000 2.799 295 F HA 0.735 5.262 4.527 -0.001 0.000 0.316 295 F C -0.068 175.753 175.800 0.036 0.000 1.155 295 F CA -0.826 57.103 58.000 -0.119 0.000 0.916 295 F CB 0.626 39.555 39.000 -0.119 0.000 1.294 295 F HN 0.231 nan 8.300 nan 0.000 0.447 296 V N -0.113 119.930 119.914 0.215 0.000 2.575 296 V HA 0.099 4.219 4.120 -0.001 0.000 0.242 296 V C -0.022 176.230 176.094 0.263 0.000 1.045 296 V CA 1.756 64.161 62.300 0.175 0.000 1.065 296 V CB -0.429 31.469 31.823 0.125 0.000 0.717 296 V HN 0.902 nan 8.190 nan 0.000 0.467 297 D N -0.742 119.904 120.400 0.409 0.000 2.570 297 D HA 0.471 5.110 4.640 -0.001 0.000 0.244 297 D C -0.771 175.747 176.300 0.364 0.000 1.178 297 D CA -0.146 54.083 54.000 0.381 0.000 0.881 297 D CB 2.263 43.235 40.800 0.286 0.000 1.453 297 D HN 0.251 nan 8.370 nan 0.000 0.447 298 S N -1.171 114.654 115.700 0.209 0.000 2.667 298 S HA 0.310 4.780 4.470 -0.001 0.000 0.292 298 S C 1.249 175.802 174.600 -0.079 0.000 1.126 298 S CA -0.638 57.556 58.200 -0.008 0.000 0.881 298 S CB 1.175 64.269 63.200 -0.177 0.000 1.132 298 S HN 0.710 nan 8.310 nan 0.000 0.492 299 H N 0.239 119.125 119.070 -0.307 0.000 2.489 299 H HA -0.053 4.503 4.556 -0.000 0.000 0.295 299 H C 0.470 175.413 175.328 -0.642 0.000 1.082 299 H CA 1.643 57.247 56.048 -0.740 0.000 1.295 299 H CB -0.530 28.439 29.762 -1.322 0.000 1.380 299 H HN 0.630 nan 8.280 nan 0.000 0.548 300 D N 1.478 121.375 120.400 -0.838 0.000 2.165 300 D HA -0.121 4.519 4.640 -0.001 0.000 0.213 300 D C 1.824 178.055 176.300 -0.115 0.000 0.983 300 D CA 1.287 54.987 54.000 -0.499 0.000 0.881 300 D CB -0.194 40.401 40.800 -0.343 0.000 1.028 300 D HN 0.511 nan 8.370 nan 0.000 0.457 301 N N 1.427 120.143 118.700 0.025 0.000 2.571 301 N HA -0.165 4.575 4.740 -0.001 0.000 0.189 301 N C 1.481 177.060 175.510 0.115 0.000 1.154 301 N CA 0.624 53.746 53.050 0.121 0.000 0.907 301 N CB -0.640 37.986 38.487 0.232 0.000 0.977 301 N HN 0.391 nan 8.380 nan 0.000 0.449 302 Q N 0.567 120.405 119.800 0.063 0.000 2.378 302 Q HA -0.043 4.297 4.340 -0.001 0.000 0.205 302 Q C 0.724 176.855 176.000 0.218 0.000 0.954 302 Q CA 0.588 56.468 55.803 0.128 0.000 0.901 302 Q CB -0.103 28.698 28.738 0.105 0.000 0.981 302 Q HN 0.573 nan 8.270 nan 0.000 0.483 303 R N -0.410 120.157 120.500 0.111 0.000 2.700 303 R HA 0.424 4.763 4.340 -0.001 0.000 0.399 303 R C 0.305 176.685 176.300 0.135 0.000 1.115 303 R CA -0.029 56.169 56.100 0.164 0.000 1.058 303 R CB 0.164 30.400 30.300 -0.106 0.000 1.389 303 R HN 0.165 nan 8.270 nan 0.000 0.582 304 G N 1.463 110.337 108.800 0.124 0.000 2.323 304 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.292 304 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.292 304 G C 0.058 174.934 174.900 -0.040 0.000 1.040 304 G CA 0.431 45.568 45.100 0.062 0.000 0.942 304 G HN 0.634 nan 8.290 nan 0.000 0.506 305 H N -1.115 118.001 119.070 0.077 0.000 3.058 305 H HA 0.354 4.910 4.556 -0.001 0.000 0.266 305 H C 1.443 176.778 175.328 0.011 0.000 1.135 305 H CA 0.970 57.069 56.048 0.085 0.000 1.174 305 H CB 1.006 30.895 29.762 0.212 0.000 1.581 305 H HN 0.580 nan 8.280 nan 0.000 0.553 306 G N -0.085 108.766 108.800 0.085 0.000 3.340 306 G HA2 0.542 4.502 3.960 -0.001 0.000 0.176 306 G HA3 0.542 4.502 3.960 -0.001 0.000 0.176 306 G C -0.987 173.875 174.900 -0.063 0.000 1.103 306 G CA 0.129 45.215 45.100 -0.023 0.000 0.779 306 G HN 0.229 nan 8.290 nan 0.000 0.673 307 A N -1.518 121.243 122.820 -0.098 0.000 2.305 307 A HA 0.690 5.010 4.320 -0.001 0.000 0.322 307 A C 0.881 178.532 177.584 0.111 0.000 1.187 307 A CA 0.681 52.688 52.037 -0.049 0.000 0.825 307 A CB 0.814 19.701 19.000 -0.188 0.000 1.164 307 A HN 2.437 nan 8.150 nan 0.000 0.498 308 G N 0.813 109.663 108.800 0.083 0.000 2.376 308 G HA2 0.172 4.132 3.960 -0.001 0.000 0.208 308 G HA3 0.172 4.132 3.960 -0.001 0.000 0.208 308 G C 1.792 176.758 174.900 0.110 0.000 1.032 308 G CA 0.963 46.127 45.100 0.106 0.000 0.641 308 G HN 2.736 nan 8.290 nan 0.000 0.503 309 G N 0.769 109.631 108.800 0.103 0.000 2.686 309 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.329 309 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.329 309 G C 1.755 176.739 174.900 0.141 0.000 1.187 309 G CA 2.910 48.077 45.100 0.111 0.000 0.965 309 G HN 2.110 nan 8.290 nan 0.000 0.549 310 A N -0.024 122.910 122.820 0.190 0.000 2.016 310 A HA 0.344 4.663 4.320 -0.001 0.000 0.217 310 A C 2.680 180.380 177.584 0.193 0.000 1.162 310 A CA 2.749 54.939 52.037 0.256 0.000 0.662 310 A CB -0.563 18.654 19.000 0.362 0.000 0.812 310 A HN 1.846 nan 8.150 nan 0.000 0.450 311 S N -0.045 115.678 115.700 0.038 0.000 2.428 311 S HA 0.049 4.519 4.470 -0.001 0.000 0.230 311 S C 0.825 175.266 174.600 -0.265 0.000 1.014 311 S CA -0.003 57.920 58.200 -0.462 0.000 0.957 311 S CB -0.544 62.420 63.200 -0.394 0.000 0.784 311 S HN 0.282 nan 8.310 nan 0.000 0.499 312 I N 3.075 123.608 120.570 -0.061 0.000 2.826 312 I HA 0.046 4.216 4.170 -0.001 0.000 0.295 312 I C 0.319 176.445 176.117 0.014 0.000 1.213 312 I CA 0.012 61.317 61.300 0.008 0.000 1.436 312 I CB -0.776 37.282 38.000 0.095 0.000 1.348 312 I HN 0.320 nan 8.210 nan 0.000 0.570 313 L N 7.071 128.324 121.223 0.050 0.000 2.307 313 L HA 0.474 4.814 4.340 -0.001 0.000 0.282 313 L C 0.695 177.651 176.870 0.143 0.000 1.051 313 L CA -0.294 54.611 54.840 0.108 0.000 0.804 313 L CB 1.522 43.679 42.059 0.163 0.000 1.197 313 L HN 0.787 nan 8.230 nan 0.000 0.431 314 T N -2.090 112.405 114.554 -0.097 0.000 2.669 314 T HA 0.356 4.705 4.350 -0.001 0.000 0.283 314 T C 0.770 174.904 174.700 -0.944 0.000 1.019 314 T CA -0.604 61.173 62.100 -0.537 0.000 1.039 314 T CB 0.663 69.349 68.868 -0.305 0.000 1.374 314 T HN 0.414 nan 8.240 nan 0.000 0.523 315 F N -1.275 118.136 119.950 -0.897 0.000 2.408 315 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 315 F C 1.666 177.345 175.800 -0.202 0.000 1.090 315 F CA -0.130 57.536 58.000 -0.557 0.000 1.427 315 F CB -1.010 37.722 39.000 -0.447 0.000 1.070 315 F HN 0.522 nan 8.300 nan 0.000 0.549 316 W N 1.559 122.497 121.300 -0.603 0.000 2.465 316 W HA -0.077 4.583 4.660 0.000 0.000 0.268 316 W C 0.773 177.234 176.519 -0.096 0.000 1.242 316 W CA 0.702 57.849 57.345 -0.329 0.000 1.248 316 W CB -0.151 29.041 29.460 -0.447 0.000 1.118 316 W HN 0.007 nan 8.180 nan 0.000 0.587 317 D N -0.172 120.302 120.400 0.123 0.000 2.894 317 D HA 0.244 4.884 4.640 -0.001 0.000 0.273 317 D C 1.654 178.083 176.300 0.215 0.000 1.328 317 D CA 0.401 54.487 54.000 0.144 0.000 0.845 317 D CB 0.001 40.862 40.800 0.102 0.000 1.072 317 D HN 0.012 nan 8.370 nan 0.000 0.484 318 A N 1.524 124.504 122.820 0.268 0.000 1.886 318 A HA -0.394 3.926 4.320 -0.001 0.000 0.240 318 A C 2.170 179.959 177.584 0.342 0.000 1.875 318 A CA 2.371 54.632 52.037 0.373 0.000 0.760 318 A CB -0.649 18.477 19.000 0.211 0.000 0.849 318 A HN 0.347 nan 8.150 nan 0.000 0.505 319 R N -0.688 119.939 120.500 0.212 0.000 2.080 319 R HA -0.058 4.282 4.340 -0.001 0.000 0.236 319 R C 2.163 178.570 176.300 0.179 0.000 1.137 319 R CA 1.941 58.150 56.100 0.182 0.000 0.943 319 R CB -0.400 29.971 30.300 0.118 0.000 0.846 319 R HN 0.595 nan 8.270 nan 0.000 0.431 320 L N -0.637 120.669 121.223 0.139 0.000 2.291 320 L HA -0.119 4.220 4.340 -0.001 0.000 0.214 320 L C 2.124 179.055 176.870 0.101 0.000 1.120 320 L CA 0.570 55.449 54.840 0.066 0.000 0.799 320 L CB -0.455 41.612 42.059 0.013 0.000 0.925 320 L HN 0.280 nan 8.230 nan 0.000 0.446 321 Y N 1.440 121.784 120.300 0.073 0.000 2.133 321 Y HA -0.240 4.310 4.550 -0.001 0.000 0.287 321 Y C 2.547 178.517 175.900 0.116 0.000 1.134 321 Y CA 1.485 59.641 58.100 0.093 0.000 1.133 321 Y CB -0.133 38.432 38.460 0.176 0.000 0.987 321 Y HN -0.038 nan 8.280 nan 0.000 0.502 322 K N -0.351 120.199 120.400 0.251 0.000 2.074 322 K HA -0.286 4.034 4.320 -0.001 0.000 0.209 322 K C 2.320 178.932 176.600 0.020 0.000 1.048 322 K CA 2.126 58.548 56.287 0.225 0.000 0.926 322 K CB -0.381 32.387 32.500 0.447 0.000 0.713 322 K HN 0.412 nan 8.250 nan 0.000 0.444 323 M N 0.293 119.822 119.600 -0.118 0.000 2.159 323 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 323 M C 2.154 178.213 176.300 -0.401 0.000 1.063 323 M CA 1.559 56.531 55.300 -0.548 0.000 1.110 323 M CB -0.072 32.328 32.600 -0.334 0.000 1.374 323 M HN 0.236 nan 8.290 nan 0.000 0.411 324 A N -0.589 122.062 122.820 -0.282 0.000 1.855 324 A HA -0.114 4.206 4.320 -0.001 0.000 0.215 324 A C 1.978 179.449 177.584 -0.189 0.000 1.191 324 A CA 1.747 53.620 52.037 -0.274 0.000 0.613 324 A CB -1.068 17.799 19.000 -0.222 0.000 0.829 324 A HN 0.370 nan 8.150 nan 0.000 0.442 325 V N 0.147 119.909 119.914 -0.253 0.000 2.407 325 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 325 V C 2.767 178.829 176.094 -0.053 0.000 1.055 325 V CA 1.832 64.022 62.300 -0.184 0.000 1.049 325 V CB -1.496 30.144 31.823 -0.305 0.000 0.662 325 V HN 0.625 nan 8.190 nan 0.000 0.455 326 G N -0.763 108.007 108.800 -0.050 0.000 2.433 326 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.216 326 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.216 326 G C 1.574 176.542 174.900 0.113 0.000 1.186 326 G CA 1.021 46.145 45.100 0.041 0.000 0.779 326 G HN 0.485 nan 8.290 nan 0.000 0.543 327 F N 0.859 120.777 119.950 -0.052 0.000 2.134 327 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 327 F C 2.654 178.497 175.800 0.072 0.000 1.097 327 F CA 2.066 60.048 58.000 -0.029 0.000 1.264 327 F CB -0.069 38.613 39.000 -0.530 0.000 1.001 327 F HN 0.166 nan 8.300 nan 0.000 0.479 328 M N -0.003 119.728 119.600 0.218 0.000 2.067 328 M HA -0.223 4.257 4.480 -0.001 0.000 0.260 328 M C 1.974 178.358 176.300 0.140 0.000 1.069 328 M CA 1.935 57.393 55.300 0.263 0.000 1.117 328 M CB -0.479 32.268 32.600 0.244 0.000 1.334 328 M HN 0.253 nan 8.290 nan 0.000 0.407 329 L N 0.034 121.289 121.223 0.053 0.000 2.353 329 L HA -0.110 4.229 4.340 -0.001 0.000 0.220 329 L C 2.451 179.342 176.870 0.036 0.000 1.133 329 L CA 0.744 55.594 54.840 0.015 0.000 0.798 329 L CB -0.731 41.313 42.059 -0.024 0.000 0.922 329 L HN 0.456 nan 8.230 nan 0.000 0.445 330 A N -2.233 120.592 122.820 0.009 0.000 2.044 330 A HA -0.035 4.284 4.320 -0.001 0.000 0.213 330 A C 1.155 178.912 177.584 0.288 0.000 1.169 330 A CA 0.064 52.140 52.037 0.066 0.000 0.724 330 A CB -0.228 18.695 19.000 -0.128 0.000 0.840 330 A HN 0.284 nan 8.150 nan 0.000 0.463 331 H N 0.995 120.095 119.070 0.050 0.000 2.652 331 H HA 0.169 4.724 4.556 -0.001 0.000 0.349 331 H C -1.605 173.785 175.328 0.103 0.000 1.099 331 H CA -1.254 54.785 56.048 -0.016 0.000 1.417 331 H CB 1.519 31.157 29.762 -0.207 0.000 1.457 331 H HN 0.097 nan 8.280 nan 0.000 0.568 332 P HA -0.169 nan 4.420 nan 0.000 0.218 332 P C 0.378 177.764 177.300 0.144 0.000 1.149 332 P CA 0.718 63.811 63.100 -0.012 0.000 0.817 332 P CB -0.110 31.523 31.700 -0.111 0.000 0.785 333 Y N 2.339 122.790 120.300 0.252 0.000 2.810 333 Y HA 0.263 4.812 4.550 -0.001 0.000 0.332 333 Y C 1.316 177.258 175.900 0.069 0.000 1.243 333 Y CA 1.394 59.605 58.100 0.185 0.000 1.537 333 Y CB -0.549 38.053 38.460 0.236 0.000 1.265 333 Y HN 0.361 nan 8.280 nan 0.000 0.572 334 G N 4.601 113.097 108.800 -0.505 0.000 2.804 334 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.230 334 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.230 334 G C -1.346 173.514 174.900 -0.067 0.000 1.386 334 G CA -0.205 44.686 45.100 -0.349 0.000 0.875 334 G HN 1.010 nan 8.290 nan 0.000 0.557 335 F N 1.833 121.673 119.950 -0.184 0.000 2.426 335 F HA 0.653 5.180 4.527 -0.001 0.000 0.348 335 F C 1.039 176.755 175.800 -0.140 0.000 1.124 335 F CA 0.020 57.932 58.000 -0.148 0.000 1.008 335 F CB 1.631 40.544 39.000 -0.144 0.000 1.139 335 F HN 0.878 nan 8.300 nan 0.000 0.452 336 T N 4.053 118.230 114.554 -0.627 0.000 2.845 336 T HA 0.439 4.789 4.350 -0.001 0.000 0.288 336 T C -0.368 174.053 174.700 -0.464 0.000 0.980 336 T CA -0.852 60.986 62.100 -0.437 0.000 1.071 336 T CB 1.392 70.082 68.868 -0.295 0.000 0.941 336 T HN 0.813 nan 8.240 nan 0.000 0.487 337 R N 2.224 122.610 120.500 -0.190 0.000 2.534 337 R HA 0.612 4.952 4.340 -0.001 0.000 0.301 337 R C -1.552 174.744 176.300 -0.007 0.000 0.961 337 R CA -0.748 55.286 56.100 -0.110 0.000 0.871 337 R CB 1.589 31.836 30.300 -0.088 0.000 1.170 337 R HN 0.605 nan 8.270 nan 0.000 0.446 338 V N 5.455 125.378 119.914 0.015 0.000 2.472 338 V HA 0.320 4.440 4.120 -0.001 0.000 0.290 338 V C 0.155 176.306 176.094 0.094 0.000 1.037 338 V CA -0.731 61.610 62.300 0.069 0.000 0.908 338 V CB 1.549 33.439 31.823 0.112 0.000 0.985 338 V HN 0.794 nan 8.190 nan 0.000 0.454 339 M N 4.244 123.925 119.600 0.134 0.000 2.249 339 M HA 0.484 4.964 4.480 -0.001 0.000 0.351 339 M C -0.119 176.233 176.300 0.086 0.000 1.180 339 M CA 0.644 56.026 55.300 0.137 0.000 1.127 339 M CB 1.381 34.102 32.600 0.202 0.000 1.546 339 M HN 0.631 nan 8.290 nan 0.000 0.461 340 S N 2.884 118.604 115.700 0.033 0.000 2.779 340 S HA 0.776 5.246 4.470 -0.001 0.000 0.293 340 S C -1.077 173.605 174.600 0.137 0.000 1.150 340 S CA -0.560 57.673 58.200 0.056 0.000 1.057 340 S CB 0.416 63.581 63.200 -0.057 0.000 1.021 340 S HN 0.879 nan 8.310 nan 0.000 0.485 341 S N 3.411 119.181 115.700 0.116 0.000 2.795 341 S HA 0.872 5.342 4.470 -0.001 0.000 0.308 341 S C -1.148 173.558 174.600 0.177 0.000 1.098 341 S CA -0.791 57.499 58.200 0.150 0.000 0.934 341 S CB 0.509 63.753 63.200 0.074 0.000 1.300 341 S HN 0.864 nan 8.310 nan 0.000 0.566 342 Y N -1.160 119.220 120.300 0.133 0.000 2.576 342 Y HA 0.778 5.327 4.550 -0.001 0.000 0.346 342 Y C -0.530 175.384 175.900 0.023 0.000 1.018 342 Y CA -1.521 56.542 58.100 -0.062 0.000 1.050 342 Y CB 0.744 39.032 38.460 -0.287 0.000 1.280 342 Y HN 0.531 nan 8.280 nan 0.000 0.474 343 R N 1.274 121.875 120.500 0.168 0.000 2.490 343 R HA 0.456 4.796 4.340 -0.001 0.000 0.278 343 R C -1.508 175.142 176.300 0.584 0.000 1.069 343 R CA -0.285 55.961 56.100 0.243 0.000 1.080 343 R CB 0.809 31.145 30.300 0.059 0.000 1.030 343 R HN 0.941 nan 8.270 nan 0.000 0.491 344 W N 1.504 123.089 121.300 0.475 0.000 3.127 344 W HA 0.433 5.092 4.660 -0.001 0.000 0.330 344 W C -2.603 174.081 176.519 0.274 0.000 1.187 344 W CA -2.674 54.858 57.345 0.312 0.000 1.198 344 W CB 0.512 30.151 29.460 0.298 0.000 1.408 344 W HN 0.334 nan 8.180 nan 0.000 0.529 345 P HA 0.025 nan 4.420 nan 0.000 0.259 345 P C -0.099 177.145 177.300 -0.094 0.000 1.635 345 P CA 0.167 63.278 63.100 0.018 0.000 1.199 345 P CB 0.212 31.941 31.700 0.049 0.000 1.850 346 R N 2.430 122.677 120.500 -0.422 0.000 2.480 346 R HA 0.022 4.362 4.340 -0.001 0.000 0.303 346 R C 0.478 176.580 176.300 -0.329 0.000 0.985 346 R CA 0.620 56.410 56.100 -0.517 0.000 1.051 346 R CB 0.245 29.962 30.300 -0.971 0.000 0.935 346 R HN 0.512 nan 8.270 nan 0.000 0.410 347 Q N 4.133 123.760 119.800 -0.288 0.000 2.616 347 Q HA 0.209 4.549 4.340 -0.001 0.000 0.250 347 Q C -1.335 174.540 176.000 -0.207 0.000 0.991 347 Q CA -0.455 55.254 55.803 -0.156 0.000 0.707 347 Q CB 0.669 29.384 28.738 -0.039 0.000 1.247 347 Q HN 0.383 nan 8.270 nan 0.000 0.491 348 F N 1.858 121.787 119.950 -0.034 0.000 2.443 348 F HA 0.262 4.788 4.527 -0.001 0.000 0.353 348 F C 0.472 176.274 175.800 0.004 0.000 1.101 348 F CA 0.386 58.377 58.000 -0.015 0.000 1.226 348 F CB 0.993 39.964 39.000 -0.048 0.000 1.140 348 F HN 0.344 nan 8.300 nan 0.000 0.557 349 Q N 2.567 122.486 119.800 0.199 0.000 2.263 349 Q HA 0.245 4.584 4.340 -0.001 0.000 0.262 349 Q C -0.502 175.573 176.000 0.125 0.000 0.984 349 Q CA -0.927 54.953 55.803 0.129 0.000 0.813 349 Q CB 1.814 30.604 28.738 0.087 0.000 1.299 349 Q HN 0.619 nan 8.270 nan 0.000 0.428 350 N N 1.342 120.099 118.700 0.094 0.000 2.708 350 N HA -0.289 4.451 4.740 -0.001 0.000 0.249 350 N C 0.636 176.199 175.510 0.088 0.000 1.097 350 N CA 1.652 54.744 53.050 0.070 0.000 0.710 350 N CB -0.951 37.570 38.487 0.056 0.000 1.032 350 N HN 1.138 nan 8.380 nan 0.000 0.551 351 G N -0.781 108.100 108.800 0.135 0.000 2.308 351 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.221 351 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.221 351 G C -0.019 175.083 174.900 0.337 0.000 1.032 351 G CA 0.493 45.687 45.100 0.157 0.000 0.623 351 G HN 0.896 nan 8.290 nan 0.000 0.506 352 N N 0.790 119.646 118.700 0.260 0.000 2.495 352 N HA 0.493 5.233 4.740 -0.001 0.000 0.280 352 N C -0.842 174.709 175.510 0.068 0.000 1.168 352 N CA 0.009 53.184 53.050 0.208 0.000 0.978 352 N CB 1.483 40.032 38.487 0.103 0.000 1.191 352 N HN 0.136 nan 8.380 nan 0.000 0.497 353 D N 1.137 121.443 120.400 -0.157 0.000 2.428 353 D HA 0.056 4.695 4.640 -0.001 0.000 0.221 353 D C 0.991 177.243 176.300 -0.080 0.000 1.123 353 D CA -0.899 52.830 54.000 -0.451 0.000 0.869 353 D CB 0.878 41.292 40.800 -0.644 0.000 1.032 353 D HN 0.474 nan 8.370 nan 0.000 0.506 354 V N 1.783 121.692 119.914 -0.009 0.000 3.383 354 V HA 0.038 4.158 4.120 -0.001 0.000 0.272 354 V C 0.519 176.781 176.094 0.281 0.000 1.181 354 V CA 0.857 63.254 62.300 0.162 0.000 1.171 354 V CB -0.586 31.331 31.823 0.157 0.000 0.800 354 V HN 0.410 nan 8.190 nan 0.000 0.515 355 N N 1.453 120.221 118.700 0.113 0.000 2.282 355 N HA 0.086 4.826 4.740 -0.001 0.000 0.240 355 N C 0.789 176.215 175.510 -0.140 0.000 1.182 355 N CA 0.746 53.737 53.050 -0.098 0.000 0.874 355 N CB 0.395 38.873 38.487 -0.015 0.000 1.126 355 N HN 0.807 nan 8.380 nan 0.000 0.516 356 D N -0.362 120.100 120.400 0.103 0.000 2.392 356 D HA -0.138 4.502 4.640 -0.001 0.000 0.228 356 D C 1.617 178.154 176.300 0.395 0.000 1.003 356 D CA 0.267 54.350 54.000 0.138 0.000 0.917 356 D CB -0.427 40.524 40.800 0.251 0.000 0.890 356 D HN 0.487 nan 8.370 nan 0.000 0.532 357 W N 0.690 122.239 121.300 0.416 0.000 2.704 357 W HA 0.254 4.914 4.660 -0.001 0.000 0.266 357 W C -0.160 176.529 176.519 0.282 0.000 1.266 357 W CA -0.564 57.042 57.345 0.434 0.000 1.377 357 W CB -0.757 28.921 29.460 0.362 0.000 1.082 357 W HN -0.304 nan 8.180 nan 0.000 0.608 358 V N 3.686 123.187 119.914 -0.687 0.000 2.717 358 V HA 0.017 4.137 4.120 -0.001 0.000 0.302 358 V C 1.480 177.600 176.094 0.043 0.000 1.097 358 V CA 1.169 63.111 62.300 -0.596 0.000 1.262 358 V CB -0.799 30.717 31.823 -0.512 0.000 0.846 358 V HN 0.201 nan 8.190 nan 0.000 0.485 359 G N 6.922 115.754 108.800 0.054 0.000 2.553 359 G HA2 0.460 4.419 3.960 -0.001 0.000 0.278 359 G HA3 0.460 4.419 3.960 -0.001 0.000 0.278 359 G C -2.160 172.521 174.900 -0.365 0.000 1.349 359 G CA -0.954 44.156 45.100 0.016 0.000 1.037 359 G HN 0.668 nan 8.290 nan 0.000 0.508 360 P HA 0.174 nan 4.420 nan 0.000 0.271 360 P C -2.668 174.114 177.300 -0.863 0.000 1.233 360 P CA -0.950 61.339 63.100 -1.351 0.000 0.789 360 P CB -0.034 31.200 31.700 -0.776 0.000 0.951 361 P HA 0.043 nan 4.420 nan 0.000 0.262 361 P C -0.308 176.785 177.300 -0.344 0.000 1.182 361 P CA 0.806 63.531 63.100 -0.624 0.000 0.761 361 P CB -0.137 31.043 31.700 -0.868 0.000 0.795 362 N N 0.768 119.360 118.700 -0.179 0.000 3.020 362 N HA 0.357 5.097 4.740 -0.001 0.000 0.248 362 N C -1.669 173.834 175.510 -0.013 0.000 1.480 362 N CA -1.057 51.952 53.050 -0.069 0.000 0.874 362 N CB 1.101 39.572 38.487 -0.027 0.000 1.433 362 N HN 0.105 nan 8.380 nan 0.000 0.530 363 N N -0.097 118.614 118.700 0.020 0.000 2.573 363 N HA 0.360 5.099 4.740 -0.001 0.000 0.262 363 N C -1.356 174.194 175.510 0.066 0.000 1.029 363 N CA -0.668 52.398 53.050 0.027 0.000 0.882 363 N CB 0.847 39.340 38.487 0.011 0.000 1.204 363 N HN 0.659 nan 8.380 nan 0.000 0.519 364 N N 1.651 120.404 118.700 0.089 0.000 2.754 364 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 364 N C 0.952 176.645 175.510 0.305 0.000 1.093 364 N CA 1.518 54.655 53.050 0.146 0.000 0.699 364 N CB -1.189 37.350 38.487 0.087 0.000 1.016 364 N HN 0.992 nan 8.380 nan 0.000 0.552 365 G N -3.204 105.827 108.800 0.385 0.000 2.241 365 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.244 365 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.244 365 G C 0.043 174.975 174.900 0.053 0.000 0.998 365 G CA 0.138 45.376 45.100 0.231 0.000 0.621 365 G HN 0.600 nan 8.290 nan 0.000 0.519 366 V N 3.125 123.075 119.914 0.060 0.000 2.389 366 V HA 0.382 4.502 4.120 -0.001 0.000 0.264 366 V C 1.304 177.393 176.094 -0.010 0.000 1.049 366 V CA -0.509 61.798 62.300 0.011 0.000 0.932 366 V CB 0.985 32.819 31.823 0.020 0.000 1.011 366 V HN 0.356 nan 8.190 nan 0.000 0.475 367 I N 5.296 125.844 120.570 -0.036 0.000 2.775 367 I HA 0.007 4.177 4.170 -0.001 0.000 0.290 367 I C 0.906 177.036 176.117 0.023 0.000 1.203 367 I CA 0.328 61.614 61.300 -0.024 0.000 1.433 367 I CB 0.153 38.142 38.000 -0.019 0.000 1.354 367 I HN 0.556 nan 8.210 nan 0.000 0.579 368 K N 6.262 126.700 120.400 0.063 0.000 2.270 368 K HA 0.105 4.425 4.320 -0.001 0.000 0.276 368 K C 0.165 176.867 176.600 0.169 0.000 1.023 368 K CA -0.588 55.760 56.287 0.102 0.000 0.955 368 K CB 0.576 33.119 32.500 0.071 0.000 0.975 368 K HN 0.492 nan 8.250 nan 0.000 0.471 369 E N 1.651 121.870 120.200 0.032 0.000 2.404 369 E HA 0.032 4.382 4.350 -0.001 0.000 0.261 369 E C -0.381 176.116 176.600 -0.172 0.000 1.074 369 E CA -0.403 55.932 56.400 -0.109 0.000 0.917 369 E CB 0.511 30.157 29.700 -0.090 0.000 0.965 369 E HN 0.080 nan 8.360 nan 0.000 0.433 370 V N 2.874 122.453 119.914 -0.557 0.000 2.427 370 V HA 0.113 4.232 4.120 -0.001 0.000 0.268 370 V C 0.542 176.453 176.094 -0.305 0.000 1.046 370 V CA -0.183 61.678 62.300 -0.731 0.000 0.970 370 V CB 0.478 31.459 31.823 -1.404 0.000 1.001 370 V HN 0.801 nan 8.190 nan 0.000 0.476 371 T N 4.172 118.656 114.554 -0.117 0.000 2.875 371 T HA 0.643 4.993 4.350 -0.001 0.000 0.284 371 T C -0.452 174.222 174.700 -0.043 0.000 0.995 371 T CA -0.762 61.304 62.100 -0.057 0.000 1.060 371 T CB 1.415 70.279 68.868 -0.007 0.000 0.967 371 T HN 0.241 nan 8.240 nan 0.000 0.476 372 I N 3.422 123.973 120.570 -0.032 0.000 2.312 372 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 372 I C 0.225 176.343 176.117 0.003 0.000 1.008 372 I CA -0.911 60.380 61.300 -0.015 0.000 1.226 372 I CB 0.628 38.624 38.000 -0.007 0.000 1.371 372 I HN 0.663 nan 8.210 nan 0.000 0.468 373 N N 9.022 127.727 118.700 0.009 0.000 2.467 373 N HA 0.215 4.954 4.740 -0.001 0.000 0.262 373 N C -1.294 174.227 175.510 0.019 0.000 1.234 373 N CA -1.431 51.627 53.050 0.014 0.000 0.952 373 N CB 0.574 39.071 38.487 0.016 0.000 1.158 373 N HN 0.361 nan 8.380 nan 0.000 0.463 374 P HA -0.162 nan 4.420 nan 0.000 0.218 374 P C 0.197 177.514 177.300 0.029 0.000 1.146 374 P CA 1.365 64.479 63.100 0.023 0.000 0.813 374 P CB 0.227 31.938 31.700 0.018 0.000 0.778 375 D N -1.231 119.184 120.400 0.026 0.000 2.328 375 D HA -0.038 4.602 4.640 -0.001 0.000 0.226 375 D C 0.723 177.050 176.300 0.045 0.000 1.066 375 D CA 1.233 55.251 54.000 0.030 0.000 0.861 375 D CB -0.761 40.050 40.800 0.017 0.000 0.912 375 D HN 0.298 nan 8.370 nan 0.000 0.521 376 T N -3.897 110.684 114.554 0.045 0.000 5.686 376 T HA -0.249 4.101 4.350 -0.001 0.000 0.270 376 T C 0.650 175.354 174.700 0.007 0.000 2.206 376 T CA 1.206 63.334 62.100 0.046 0.000 3.748 376 T CB -2.967 65.965 68.868 0.106 0.000 0.697 376 T HN 0.500 nan 8.240 nan 0.000 1.085 377 T N -0.600 113.967 114.554 0.022 0.000 2.754 377 T HA 0.622 4.972 4.350 -0.001 0.000 0.286 377 T C 0.792 175.506 174.700 0.023 0.000 0.997 377 T CA -0.175 61.945 62.100 0.034 0.000 0.982 377 T CB 1.110 70.002 68.868 0.040 0.000 1.027 377 T HN 0.673 nan 8.240 nan 0.000 0.529 378 c N 0.496 119.128 118.600 0.053 0.000 2.454 378 c HA 0.880 5.450 4.570 -0.001 0.000 0.336 378 c C 1.276 175.417 174.090 0.085 0.000 1.189 378 c CA -0.453 55.911 56.329 0.059 0.000 1.877 378 c CB 0.824 43.390 42.510 0.094 0.000 2.348 378 c HN 1.194 nan 8.230 nan 0.000 0.508 379 G N 0.492 109.342 108.800 0.083 0.000 2.753 379 G HA2 0.455 4.414 3.960 -0.001 0.000 0.285 379 G HA3 0.455 4.414 3.960 -0.001 0.000 0.285 379 G C 0.051 175.035 174.900 0.140 0.000 1.344 379 G CA -0.174 44.973 45.100 0.079 0.000 1.050 379 G HN 0.814 nan 8.290 nan 0.000 0.532 380 N N 0.239 118.975 118.700 0.059 0.000 2.741 380 N HA -0.162 4.578 4.740 -0.001 0.000 0.250 380 N C -0.134 175.246 175.510 -0.217 0.000 1.115 380 N CA 1.327 54.372 53.050 -0.009 0.000 0.724 380 N CB -0.542 38.015 38.487 0.117 0.000 1.090 380 N HN 0.721 nan 8.380 nan 0.000 0.558 381 D N -3.774 116.541 120.400 -0.141 0.000 3.006 381 D HA -0.218 4.421 4.640 -0.001 0.000 0.205 381 D C -0.370 175.795 176.300 -0.225 0.000 1.075 381 D CA 1.119 54.999 54.000 -0.199 0.000 1.000 381 D CB -1.491 39.155 40.800 -0.256 0.000 1.097 381 D HN 0.502 nan 8.370 nan 0.000 0.426 382 W N 0.651 121.930 121.300 -0.036 0.000 2.322 382 W HA 0.372 5.031 4.660 -0.000 0.000 0.307 382 W C 1.721 178.225 176.519 -0.027 0.000 1.220 382 W CA -0.892 56.451 57.345 -0.004 0.000 1.210 382 W CB 0.738 30.150 29.460 -0.080 0.000 1.223 382 W HN -0.279 nan 8.180 nan 0.000 0.511 383 V N 2.266 122.235 119.914 0.093 0.000 2.548 383 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 383 V C 1.191 177.343 176.094 0.096 0.000 1.055 383 V CA 0.324 62.587 62.300 -0.062 0.000 1.065 383 V CB -0.974 30.498 31.823 -0.585 0.000 0.681 383 V HN 0.863 nan 8.190 nan 0.000 0.462 384 c N 1.420 120.110 118.600 0.150 0.000 3.514 384 c HA -0.159 4.410 4.570 -0.001 0.000 0.286 384 c C 1.671 175.623 174.090 -0.229 0.000 1.302 384 c CA 0.559 56.932 56.329 0.074 0.000 2.239 384 c CB -2.490 40.029 42.510 0.015 0.000 1.429 384 c HN 0.679 nan 8.230 nan 0.000 0.565 385 E N 0.383 120.342 120.200 -0.401 0.000 2.204 385 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 385 E C 1.965 178.294 176.600 -0.451 0.000 0.990 385 E CA 1.568 57.363 56.400 -1.008 0.000 0.821 385 E CB -0.129 29.166 29.700 -0.674 0.000 0.750 385 E HN 0.975 nan 8.360 nan 0.000 0.477 386 H N -0.267 118.696 119.070 -0.178 0.000 2.545 386 H HA 0.110 4.666 4.556 -0.001 0.000 0.282 386 H C 1.322 176.737 175.328 0.144 0.000 1.020 386 H CA 0.811 56.885 56.048 0.044 0.000 1.243 386 H CB -0.001 29.745 29.762 -0.026 0.000 1.377 386 H HN 0.072 nan 8.280 nan 0.000 0.581 387 R N -0.561 119.702 120.500 -0.395 0.000 2.312 387 R HA 0.052 4.392 4.340 -0.001 0.000 0.205 387 R C -0.226 176.227 176.300 0.256 0.000 0.904 387 R CA -0.394 55.581 56.100 -0.209 0.000 1.052 387 R CB 0.235 30.249 30.300 -0.476 0.000 1.014 387 R HN 0.109 nan 8.270 nan 0.000 0.503 388 W N 1.861 123.190 121.300 0.049 0.000 2.308 388 W HA 0.119 4.778 4.660 -0.001 0.000 0.324 388 W C 1.544 178.141 176.519 0.131 0.000 1.387 388 W CA -0.984 56.417 57.345 0.093 0.000 1.250 388 W CB -0.001 29.532 29.460 0.123 0.000 1.257 388 W HN 0.076 nan 8.180 nan 0.000 0.554 389 R N 1.887 122.569 120.500 0.303 0.000 2.134 389 R HA -0.291 4.049 4.340 -0.001 0.000 0.248 389 R C 2.105 178.532 176.300 0.212 0.000 1.143 389 R CA 2.515 58.745 56.100 0.217 0.000 0.957 389 R CB -0.095 30.280 30.300 0.124 0.000 0.867 389 R HN 0.585 nan 8.270 nan 0.000 0.441 390 Q N -0.080 119.853 119.800 0.223 0.000 2.124 390 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 390 Q C 2.257 178.401 176.000 0.241 0.000 0.977 390 Q CA 1.531 57.453 55.803 0.199 0.000 0.850 390 Q CB -0.291 28.592 28.738 0.242 0.000 0.901 390 Q HN 0.500 nan 8.270 nan 0.000 0.429 391 I N 0.843 121.592 120.570 0.299 0.000 2.235 391 I HA -0.162 4.008 4.170 -0.001 0.000 0.241 391 I C 2.871 179.115 176.117 0.211 0.000 1.085 391 I CA 0.692 62.129 61.300 0.229 0.000 1.378 391 I CB -0.386 37.737 38.000 0.207 0.000 1.076 391 I HN 0.134 nan 8.210 nan 0.000 0.415 392 R N 1.520 122.196 120.500 0.293 0.000 2.117 392 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 392 R C 1.743 178.136 176.300 0.155 0.000 1.143 392 R CA 2.038 58.328 56.100 0.316 0.000 0.968 392 R CB -0.478 30.093 30.300 0.451 0.000 0.863 392 R HN 0.345 nan 8.270 nan 0.000 0.444 393 N N -0.034 118.763 118.700 0.161 0.000 2.331 393 N HA -0.072 4.668 4.740 -0.001 0.000 0.180 393 N C 1.544 177.134 175.510 0.133 0.000 1.019 393 N CA 1.053 54.188 53.050 0.141 0.000 0.881 393 N CB -0.100 38.478 38.487 0.150 0.000 0.972 393 N HN 0.208 nan 8.380 nan 0.000 0.435 394 M N -0.202 119.459 119.600 0.102 0.000 2.419 394 M HA 0.059 4.539 4.480 -0.001 0.000 0.264 394 M C 1.757 178.075 176.300 0.031 0.000 1.082 394 M CA 0.378 55.715 55.300 0.061 0.000 1.119 394 M CB -0.514 32.098 32.600 0.020 0.000 1.398 394 M HN -0.091 nan 8.290 nan 0.000 0.453 395 V N 0.688 120.572 119.914 -0.048 0.000 2.295 395 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 395 V C 2.329 178.310 176.094 -0.189 0.000 1.049 395 V CA 1.583 63.758 62.300 -0.208 0.000 1.024 395 V CB -0.430 31.084 31.823 -0.515 0.000 0.648 395 V HN 0.340 nan 8.190 nan 0.000 0.447 396 I N -0.857 119.627 120.570 -0.143 0.000 2.315 396 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 396 I C 2.318 178.332 176.117 -0.170 0.000 1.117 396 I CA 1.632 62.847 61.300 -0.143 0.000 1.404 396 I CB -0.446 37.508 38.000 -0.078 0.000 1.071 396 I HN 0.338 nan 8.210 nan 0.000 0.419 397 F N 1.983 121.761 119.950 -0.286 0.000 2.120 397 F HA -0.261 4.265 4.527 -0.000 0.000 0.300 397 F C 2.657 178.320 175.800 -0.228 0.000 1.095 397 F CA 1.738 59.524 58.000 -0.358 0.000 1.249 397 F CB -0.395 38.526 39.000 -0.132 0.000 0.995 397 F HN -0.141 nan 8.300 nan 0.000 0.480 398 R N 0.191 120.816 120.500 0.209 0.000 2.081 398 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 398 R C 2.049 178.327 176.300 -0.037 0.000 1.131 398 R CA 1.673 57.845 56.100 0.120 0.000 0.960 398 R CB -0.331 29.987 30.300 0.031 0.000 0.856 398 R HN 0.285 nan 8.270 nan 0.000 0.436 399 N N -0.030 118.609 118.700 -0.102 0.000 2.084 399 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 399 N C 1.736 177.166 175.510 -0.134 0.000 1.030 399 N CA 1.374 54.356 53.050 -0.113 0.000 0.849 399 N CB -0.396 38.015 38.487 -0.126 0.000 1.012 399 N HN 0.045 nan 8.380 nan 0.000 0.423 400 V N 0.976 120.756 119.914 -0.223 0.000 2.427 400 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 400 V C 2.131 178.097 176.094 -0.213 0.000 1.051 400 V CA 1.432 63.587 62.300 -0.241 0.000 1.048 400 V CB -0.513 31.069 31.823 -0.402 0.000 0.666 400 V HN 0.293 nan 8.190 nan 0.000 0.456 401 V N -1.866 117.893 119.914 -0.259 0.000 3.649 401 V HA 0.177 4.297 4.120 -0.001 0.000 0.275 401 V C 0.759 176.822 176.094 -0.052 0.000 1.281 401 V CA -0.027 62.171 62.300 -0.169 0.000 1.143 401 V CB -0.632 31.070 31.823 -0.202 0.000 0.892 401 V HN 0.479 nan 8.190 nan 0.000 0.441 402 D N 1.755 122.126 120.400 -0.048 0.000 2.570 402 D HA 0.340 4.979 4.640 -0.001 0.000 0.243 402 D C 1.460 177.756 176.300 -0.005 0.000 1.171 402 D CA 2.000 55.991 54.000 -0.016 0.000 0.879 402 D CB 0.151 40.937 40.800 -0.023 0.000 1.143 402 D HN 0.605 nan 8.370 nan 0.000 0.511 403 G N 2.945 111.751 108.800 0.010 0.000 2.258 403 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.233 403 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.233 403 G C 0.454 175.368 174.900 0.024 0.000 1.006 403 G CA 0.221 45.328 45.100 0.013 0.000 0.620 403 G HN 0.649 nan 8.290 nan 0.000 0.511 404 Q N 2.419 122.236 119.800 0.029 0.000 2.337 404 Q HA 0.474 4.813 4.340 -0.001 0.000 0.270 404 Q C -1.536 174.509 176.000 0.076 0.000 1.002 404 Q CA -1.218 54.612 55.803 0.045 0.000 0.888 404 Q CB 1.058 29.819 28.738 0.038 0.000 1.222 404 Q HN 0.418 nan 8.270 nan 0.000 0.400 405 P HA -0.005 nan 4.420 nan 0.000 0.273 405 P C -0.989 176.418 177.300 0.179 0.000 1.250 405 P CA -0.252 62.917 63.100 0.116 0.000 0.793 405 P CB 0.467 32.226 31.700 0.098 0.000 1.011 406 F N 1.542 121.503 119.950 0.019 0.000 2.404 406 F HA 0.408 4.935 4.527 -0.001 0.000 0.358 406 F C 0.099 175.962 175.800 0.106 0.000 1.120 406 F CA 0.653 58.666 58.000 0.023 0.000 1.144 406 F CB 0.299 39.225 39.000 -0.123 0.000 1.133 406 F HN 0.391 nan 8.300 nan 0.000 0.495 407 T N 1.566 115.998 114.554 -0.203 0.000 2.762 407 T HA 0.312 4.662 4.350 -0.001 0.000 0.301 407 T C -0.633 174.065 174.700 -0.004 0.000 1.299 407 T CA -1.276 60.790 62.100 -0.057 0.000 1.005 407 T CB 1.312 70.221 68.868 0.068 0.000 1.377 407 T HN 0.491 nan 8.240 nan 0.000 0.504 408 N N 0.764 119.539 118.700 0.126 0.000 2.688 408 N HA -0.130 4.609 4.740 -0.001 0.000 0.258 408 N C -0.571 175.108 175.510 0.282 0.000 1.016 408 N CA 0.606 53.793 53.050 0.229 0.000 0.747 408 N CB -0.708 37.952 38.487 0.289 0.000 0.895 408 N HN 0.747 nan 8.380 nan 0.000 0.543 409 W N 1.273 122.615 121.300 0.071 0.000 2.238 409 W HA 0.380 5.040 4.660 -0.001 0.000 0.321 409 W C -0.709 175.944 176.519 0.224 0.000 1.293 409 W CA -0.406 57.008 57.345 0.115 0.000 1.204 409 W CB 0.431 29.948 29.460 0.094 0.000 1.167 409 W HN 0.248 nan 8.180 nan 0.000 0.553 410 Y N 5.477 125.327 120.300 -0.751 0.000 2.457 410 Y HA 0.375 4.924 4.550 -0.001 0.000 0.343 410 Y C -1.582 173.824 175.900 -0.822 0.000 0.994 410 Y CA -0.883 56.900 58.100 -0.527 0.000 1.031 410 Y CB 1.323 39.665 38.460 -0.197 0.000 1.246 410 Y HN 0.522 nan 8.280 nan 0.000 0.449 411 D N 2.502 121.986 120.400 -1.525 0.000 2.859 411 D HA 0.194 4.834 4.640 -0.001 0.000 0.223 411 D C -0.931 174.819 176.300 -0.917 0.000 1.218 411 D CA -0.813 52.580 54.000 -1.012 0.000 0.850 411 D CB 1.093 41.743 40.800 -0.250 0.000 1.656 411 D HN 0.450 nan 8.370 nan 0.000 0.484 412 N N 1.616 120.029 118.700 -0.479 0.000 2.313 412 N HA 0.158 4.898 4.740 -0.001 0.000 0.207 412 N C 1.308 176.811 175.510 -0.012 0.000 1.141 412 N CA 0.271 53.256 53.050 -0.109 0.000 0.830 412 N CB 0.210 38.784 38.487 0.145 0.000 1.008 412 N HN 1.024 nan 8.380 nan 0.000 0.481 413 G N -1.395 107.373 108.800 -0.052 0.000 2.162 413 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 413 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 413 G C 0.324 175.214 174.900 -0.016 0.000 0.976 413 G CA 0.719 45.823 45.100 0.007 0.000 0.655 413 G HN 0.660 nan 8.290 nan 0.000 0.533 414 S N -0.996 114.678 115.700 -0.044 0.000 3.756 414 S HA 0.405 4.874 4.470 -0.001 0.000 0.183 414 S C 0.926 175.421 174.600 -0.174 0.000 1.093 414 S CA 0.815 58.972 58.200 -0.071 0.000 1.303 414 S CB 0.041 63.284 63.200 0.071 0.000 1.593 414 S HN 0.293 nan 8.310 nan 0.000 0.841 415 N N 1.046 119.614 118.700 -0.220 0.000 2.238 415 N HA 0.278 5.018 4.740 -0.001 0.000 0.235 415 N C -1.204 174.130 175.510 -0.294 0.000 1.209 415 N CA -0.225 52.662 53.050 -0.273 0.000 0.879 415 N CB 0.962 39.273 38.487 -0.293 0.000 1.136 415 N HN 0.422 nan 8.380 nan 0.000 0.517 416 Q N 0.901 120.525 119.800 -0.293 0.000 2.339 416 Q HA 0.565 4.904 4.340 -0.001 0.000 0.268 416 Q C -0.792 175.000 176.000 -0.346 0.000 1.027 416 Q CA -0.895 54.689 55.803 -0.365 0.000 0.759 416 Q CB 1.892 30.314 28.738 -0.526 0.000 1.244 416 Q HN -0.011 nan 8.270 nan 0.000 0.464 417 V N -1.322 118.398 119.914 -0.322 0.000 3.102 417 V HA 1.038 5.158 4.120 -0.001 0.000 0.312 417 V C -1.037 174.864 176.094 -0.321 0.000 1.135 417 V CA -0.658 61.383 62.300 -0.433 0.000 1.022 417 V CB 1.678 33.166 31.823 -0.559 0.000 1.056 417 V HN 1.006 nan 8.190 nan 0.000 0.436 418 A N 2.003 124.546 122.820 -0.462 0.000 2.604 418 A HA 1.034 5.353 4.320 -0.001 0.000 0.295 418 A C -1.211 176.114 177.584 -0.431 0.000 1.067 418 A CA -0.333 51.407 52.037 -0.495 0.000 0.683 418 A CB 1.817 20.536 19.000 -0.468 0.000 1.281 418 A HN 2.338 nan 8.150 nan 0.000 0.407 419 F N -1.138 118.404 119.950 -0.680 0.000 2.713 419 F HA 0.867 5.394 4.527 -0.001 0.000 0.311 419 F C -0.041 175.386 175.800 -0.621 0.000 1.141 419 F CA -0.456 57.264 58.000 -0.468 0.000 0.939 419 F CB 0.902 39.759 39.000 -0.239 0.000 1.325 419 F HN 1.069 nan 8.300 nan 0.000 0.453 420 G N 0.419 109.246 108.800 0.045 0.000 2.537 420 G HA2 0.643 4.603 3.960 -0.001 0.000 0.308 420 G HA3 0.643 4.603 3.960 -0.001 0.000 0.308 420 G C -1.536 173.498 174.900 0.223 0.000 1.237 420 G CA -1.274 43.951 45.100 0.208 0.000 0.968 420 G HN 0.566 nan 8.290 nan 0.000 0.481 421 R N 0.690 121.323 120.500 0.222 0.000 2.423 421 R HA 0.465 4.805 4.340 -0.001 0.000 0.293 421 R C 0.991 177.357 176.300 0.111 0.000 1.196 421 R CA 0.063 56.273 56.100 0.184 0.000 1.262 421 R CB 0.201 30.612 30.300 0.186 0.000 1.116 421 R HN 1.241 nan 8.270 nan 0.000 0.566 422 G N 3.373 112.235 108.800 0.104 0.000 2.614 422 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.303 422 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.303 422 G C 0.294 175.234 174.900 0.067 0.000 1.270 422 G CA 0.666 45.812 45.100 0.075 0.000 0.988 422 G HN 0.661 nan 8.290 nan 0.000 0.551 423 N N 0.446 119.173 118.700 0.044 0.000 2.321 423 N HA 0.247 4.986 4.740 -0.001 0.000 0.242 423 N C 1.347 176.871 175.510 0.023 0.000 1.141 423 N CA 0.098 53.169 53.050 0.034 0.000 0.864 423 N CB 0.580 39.087 38.487 0.033 0.000 1.100 423 N HN 0.524 nan 8.380 nan 0.000 0.510 424 R N -0.663 119.842 120.500 0.008 0.000 2.307 424 R HA 0.374 4.714 4.340 -0.001 0.000 0.200 424 R C 0.377 176.625 176.300 -0.086 0.000 0.893 424 R CA 0.460 56.543 56.100 -0.029 0.000 1.042 424 R CB 0.983 31.249 30.300 -0.057 0.000 1.059 424 R HN 0.309 nan 8.270 nan 0.000 0.530 425 G N 0.286 109.052 108.800 -0.057 0.000 2.646 425 G HA2 0.519 4.479 3.960 -0.001 0.000 0.291 425 G HA3 0.519 4.479 3.960 -0.001 0.000 0.291 425 G C -2.050 172.972 174.900 0.202 0.000 1.445 425 G CA -0.430 44.629 45.100 -0.069 0.000 0.814 425 G HN -0.009 nan 8.290 nan 0.000 0.495 426 F N 0.146 120.138 119.950 0.069 0.000 2.628 426 F HA 0.807 5.334 4.527 -0.001 0.000 0.309 426 F C -1.105 174.627 175.800 -0.114 0.000 1.108 426 F CA -0.941 57.035 58.000 -0.041 0.000 0.971 426 F CB 2.110 41.048 39.000 -0.105 0.000 1.279 426 F HN 0.517 nan 8.300 nan 0.000 0.441 427 I N 5.078 125.056 120.570 -0.987 0.000 2.722 427 I HA 0.722 4.891 4.170 -0.001 0.000 0.295 427 I C -1.822 173.601 176.117 -1.157 0.000 1.161 427 I CA -0.737 60.012 61.300 -0.918 0.000 1.032 427 I CB 2.028 39.470 38.000 -0.929 0.000 1.244 427 I HN 0.367 nan 8.210 nan 0.000 0.421 428 V N 6.634 125.986 119.914 -0.936 0.000 2.789 428 V HA 0.558 4.678 4.120 -0.001 0.000 0.311 428 V C -1.115 174.560 176.094 -0.698 0.000 1.073 428 V CA -0.549 61.300 62.300 -0.752 0.000 0.921 428 V CB 1.919 33.356 31.823 -0.643 0.000 1.009 428 V HN 0.470 nan 8.190 nan 0.000 0.426 429 F N 2.204 121.970 119.950 -0.308 0.000 2.540 429 F HA 0.581 5.107 4.527 -0.001 0.000 0.317 429 F C 0.045 175.661 175.800 -0.306 0.000 1.104 429 F CA -0.663 57.210 58.000 -0.213 0.000 0.913 429 F CB 1.988 40.857 39.000 -0.218 0.000 1.170 429 F HN 0.466 nan 8.300 nan 0.000 0.450 430 N N 1.756 120.438 118.700 -0.029 0.000 2.573 430 N HA 0.224 4.964 4.740 -0.001 0.000 0.262 430 N C -0.772 174.664 175.510 -0.123 0.000 1.029 430 N CA -0.245 52.716 53.050 -0.149 0.000 0.882 430 N CB 0.634 39.075 38.487 -0.077 0.000 1.204 430 N HN 0.564 nan 8.380 nan 0.000 0.519 431 N N 1.814 120.390 118.700 -0.207 0.000 2.200 431 N HA 0.166 4.906 4.740 -0.001 0.000 0.224 431 N C -0.971 174.366 175.510 -0.289 0.000 1.179 431 N CA -0.151 52.776 53.050 -0.205 0.000 0.877 431 N CB 0.386 38.744 38.487 -0.216 0.000 1.072 431 N HN 0.519 nan 8.380 nan 0.000 0.519 432 D N -0.326 119.802 120.400 -0.454 0.000 2.387 432 D HA 0.102 4.742 4.640 -0.001 0.000 0.251 432 D C -0.019 175.951 176.300 -0.549 0.000 1.141 432 D CA -0.046 53.501 54.000 -0.756 0.000 0.987 432 D CB 0.859 40.717 40.800 -1.570 0.000 1.116 432 D HN 0.097 nan 8.370 nan 0.000 0.491 433 D N 0.607 120.768 120.400 -0.398 0.000 2.352 433 D HA 0.086 4.726 4.640 -0.001 0.000 0.236 433 D C -0.142 176.290 176.300 0.220 0.000 1.148 433 D CA 0.063 54.067 54.000 0.007 0.000 0.844 433 D CB -0.035 40.867 40.800 0.170 0.000 0.933 433 D HN 0.326 nan 8.370 nan 0.000 0.507 434 W N -0.695 120.640 121.300 0.060 0.000 3.138 434 W HA 0.513 5.173 4.660 -0.001 0.000 0.331 434 W C -0.286 176.295 176.519 0.104 0.000 1.166 434 W CA -1.079 56.310 57.345 0.072 0.000 1.212 434 W CB 0.094 29.595 29.460 0.068 0.000 1.399 434 W HN -0.416 nan 8.180 nan 0.000 0.514 435 S N 2.087 117.959 115.700 0.287 0.000 2.550 435 S HA 0.118 4.588 4.470 -0.001 0.000 0.285 435 S C -0.876 173.907 174.600 0.306 0.000 1.326 435 S CA 0.104 58.436 58.200 0.221 0.000 1.037 435 S CB 0.061 63.367 63.200 0.176 0.000 0.838 435 S HN 0.428 nan 8.310 nan 0.000 0.519 436 F N 1.830 121.824 119.950 0.074 0.000 2.482 436 F HA 0.596 5.123 4.527 -0.001 0.000 0.331 436 F C -0.098 175.739 175.800 0.062 0.000 1.115 436 F CA -0.703 57.340 58.000 0.071 0.000 0.955 436 F CB 1.656 40.661 39.000 0.008 0.000 1.136 436 F HN 0.400 nan 8.300 nan 0.000 0.452 437 S N 7.513 122.767 115.700 -0.743 0.000 2.614 437 S HA 0.727 5.196 4.470 -0.001 0.000 0.259 437 S C -2.102 172.077 174.600 -0.701 0.000 1.118 437 S CA -0.418 57.407 58.200 -0.625 0.000 1.065 437 S CB 0.391 63.518 63.200 -0.122 0.000 1.121 437 S HN 0.874 nan 8.310 nan 0.000 0.458 438 L N 3.242 123.851 121.223 -1.024 0.000 2.838 438 L HA 0.709 5.049 4.340 -0.001 0.000 0.266 438 L C -1.062 175.525 176.870 -0.473 0.000 1.040 438 L CA -0.089 54.420 54.840 -0.552 0.000 0.906 438 L CB 1.944 43.737 42.059 -0.444 0.000 1.501 438 L HN 0.503 nan 8.230 nan 0.000 0.407 439 T N 3.363 117.861 114.554 -0.093 0.000 2.756 439 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 439 T C -0.739 173.965 174.700 0.007 0.000 0.985 439 T CA -0.350 61.763 62.100 0.021 0.000 0.955 439 T CB 0.509 69.445 68.868 0.113 0.000 0.930 439 T HN 0.252 nan 8.240 nan 0.000 0.451 440 L N 2.734 124.005 121.223 0.080 0.000 2.334 440 L HA 0.567 4.906 4.340 -0.001 0.000 0.270 440 L C 0.309 177.160 176.870 -0.032 0.000 1.018 440 L CA -1.001 53.857 54.840 0.030 0.000 0.811 440 L CB 1.405 43.516 42.059 0.086 0.000 1.271 440 L HN 0.589 nan 8.230 nan 0.000 0.443 441 Q N 0.143 119.913 119.800 -0.051 0.000 2.294 441 Q HA 0.241 4.580 4.340 -0.001 0.000 0.257 441 Q C 0.580 176.397 176.000 -0.305 0.000 0.955 441 Q CA 0.140 55.883 55.803 -0.099 0.000 0.936 441 Q CB 1.132 29.867 28.738 -0.006 0.000 1.188 441 Q HN 0.745 nan 8.270 nan 0.000 0.420 442 T N 0.252 114.537 114.554 -0.447 0.000 3.022 442 T HA 0.254 4.603 4.350 -0.001 0.000 0.250 442 T C 1.270 175.793 174.700 -0.294 0.000 1.060 442 T CA 0.302 61.924 62.100 -0.798 0.000 1.013 442 T CB -0.109 68.282 68.868 -0.794 0.000 0.982 442 T HN 1.057 nan 8.240 nan 0.000 0.508 443 G N 1.251 109.968 108.800 -0.139 0.000 2.233 443 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.270 443 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.270 443 G C -0.195 174.684 174.900 -0.035 0.000 1.011 443 G CA 0.532 45.608 45.100 -0.040 0.000 0.762 443 G HN 0.609 nan 8.290 nan 0.000 0.511 444 L N 1.166 122.339 121.223 -0.083 0.000 2.344 444 L HA 0.674 5.014 4.340 -0.001 0.000 0.272 444 L C -1.502 175.383 176.870 0.026 0.000 1.035 444 L CA -2.400 52.406 54.840 -0.056 0.000 0.807 444 L CB 1.220 43.157 42.059 -0.203 0.000 1.237 444 L HN -0.040 nan 8.230 nan 0.000 0.442 445 P HA 0.183 nan 4.420 nan 0.000 0.275 445 P C -1.080 176.324 177.300 0.174 0.000 1.227 445 P CA -0.502 62.669 63.100 0.117 0.000 0.781 445 P CB 0.750 32.515 31.700 0.110 0.000 0.906 446 A N 2.221 125.100 122.820 0.099 0.000 2.555 446 A HA 0.473 4.793 4.320 -0.001 0.000 0.233 446 A C 0.893 178.521 177.584 0.072 0.000 1.060 446 A CA 1.186 53.279 52.037 0.093 0.000 0.759 446 A CB -1.036 17.989 19.000 0.042 0.000 0.995 446 A HN 0.928 nan 8.150 nan 0.000 0.506 447 G N -0.243 108.600 108.800 0.072 0.000 2.359 447 G HA2 0.439 4.399 3.960 -0.001 0.000 0.293 447 G HA3 0.439 4.399 3.960 -0.001 0.000 0.293 447 G C -0.752 174.106 174.900 -0.070 0.000 1.300 447 G CA -0.162 44.890 45.100 -0.079 0.000 0.888 447 G HN 1.007 nan 8.290 nan 0.000 0.541 448 T N 0.971 115.395 114.554 -0.217 0.000 2.758 448 T HA 0.658 5.007 4.350 -0.001 0.000 0.285 448 T C -1.230 173.250 174.700 -0.367 0.000 0.981 448 T CA 0.081 62.082 62.100 -0.165 0.000 0.965 448 T CB 0.667 69.510 68.868 -0.040 0.000 0.927 448 T HN 0.390 nan 8.240 nan 0.000 0.448 449 Y N 0.539 120.721 120.300 -0.198 0.000 2.429 449 Y HA 0.449 4.999 4.550 -0.001 0.000 0.342 449 Y C 0.431 176.216 175.900 -0.192 0.000 1.004 449 Y CA -1.169 56.829 58.100 -0.170 0.000 1.075 449 Y CB 1.014 39.395 38.460 -0.130 0.000 1.214 449 Y HN 0.551 nan 8.280 nan 0.000 0.455 450 c N 2.094 120.688 118.600 -0.011 0.000 2.435 450 c HA 0.179 4.749 4.570 -0.001 0.000 0.375 450 c C 0.314 174.383 174.090 -0.034 0.000 1.281 450 c CA -0.695 55.602 56.329 -0.052 0.000 1.963 450 c CB -0.459 42.014 42.510 -0.062 0.000 2.490 450 c HN 0.777 nan 8.230 nan 0.000 0.557 451 D N 1.661 122.036 120.400 -0.042 0.000 2.343 451 D HA 0.165 4.804 4.640 -0.001 0.000 0.255 451 D C 1.026 177.301 176.300 -0.042 0.000 1.187 451 D CA -0.299 53.679 54.000 -0.036 0.000 0.875 451 D CB 0.996 41.764 40.800 -0.053 0.000 1.136 451 D HN 0.433 nan 8.370 nan 0.000 0.469 452 V N 2.604 122.510 119.914 -0.014 0.000 3.573 452 V HA -0.016 4.103 4.120 -0.001 0.000 0.270 452 V C 1.524 177.599 176.094 -0.032 0.000 1.221 452 V CA 0.376 62.687 62.300 0.019 0.000 1.163 452 V CB -0.699 31.211 31.823 0.144 0.000 0.847 452 V HN 0.515 nan 8.190 nan 0.000 0.468 453 I N 2.298 122.779 120.570 -0.147 0.000 2.364 453 I HA -0.037 4.133 4.170 -0.001 0.000 0.241 453 I C 2.792 178.809 176.117 -0.167 0.000 1.082 453 I CA 1.951 63.096 61.300 -0.259 0.000 1.401 453 I CB -1.388 36.222 38.000 -0.650 0.000 1.126 453 I HN 0.567 nan 8.210 nan 0.000 0.429 454 S N -0.079 115.529 115.700 -0.154 0.000 2.515 454 S HA 0.217 4.687 4.470 -0.001 0.000 0.231 454 S C 1.040 175.609 174.600 -0.052 0.000 0.987 454 S CA 0.513 58.657 58.200 -0.094 0.000 0.936 454 S CB -0.258 62.892 63.200 -0.083 0.000 0.766 454 S HN 0.508 nan 8.310 nan 0.000 0.528 455 G N -0.346 108.430 108.800 -0.041 0.000 2.677 455 G HA2 0.521 4.480 3.960 -0.001 0.000 0.283 455 G HA3 0.521 4.480 3.960 -0.001 0.000 0.283 455 G C -2.281 172.620 174.900 0.002 0.000 1.221 455 G CA -0.568 44.523 45.100 -0.016 0.000 0.851 455 G HN 0.211 nan 8.290 nan 0.000 0.504 456 D N -0.107 120.295 120.400 0.003 0.000 2.661 456 D HA 0.312 4.952 4.640 -0.001 0.000 0.228 456 D C -0.984 175.315 176.300 -0.002 0.000 1.210 456 D CA -0.529 53.479 54.000 0.014 0.000 0.826 456 D CB 2.916 43.734 40.800 0.030 0.000 1.542 456 D HN 0.456 nan 8.370 nan 0.000 0.447 457 K N 1.741 122.138 120.400 -0.006 0.000 2.205 457 K HA 0.501 4.820 4.320 -0.001 0.000 0.279 457 K C -0.891 175.704 176.600 -0.007 0.000 1.027 457 K CA -0.237 56.038 56.287 -0.021 0.000 0.932 457 K CB 0.622 33.100 32.500 -0.036 0.000 1.032 457 K HN 0.424 nan 8.250 nan 0.000 0.466 458 I N 5.335 125.899 120.570 -0.010 0.000 2.560 458 I HA 0.048 4.217 4.170 -0.001 0.000 0.278 458 I C -0.823 175.289 176.117 -0.008 0.000 1.089 458 I CA -0.898 60.400 61.300 -0.003 0.000 1.086 458 I CB 1.296 39.297 38.000 0.003 0.000 1.202 458 I HN 0.899 nan 8.210 nan 0.000 0.471 459 N N 4.221 122.915 118.700 -0.010 0.000 2.560 459 N HA -0.222 4.517 4.740 -0.001 0.000 0.296 459 N C 0.647 176.146 175.510 -0.018 0.000 1.257 459 N CA 1.017 54.060 53.050 -0.013 0.000 0.717 459 N CB -1.172 37.310 38.487 -0.008 0.000 0.951 459 N HN 1.135 nan 8.380 nan 0.000 0.542 460 G N 0.072 108.856 108.800 -0.026 0.000 2.175 460 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.265 460 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.265 460 G C -0.163 174.720 174.900 -0.030 0.000 0.979 460 G CA 0.729 45.810 45.100 -0.030 0.000 0.663 460 G HN 0.926 nan 8.290 nan 0.000 0.533 461 N N -1.262 117.421 118.700 -0.028 0.000 2.405 461 N HA 0.430 5.169 4.740 -0.001 0.000 0.274 461 N C -0.765 174.728 175.510 -0.028 0.000 1.170 461 N CA -0.026 53.009 53.050 -0.025 0.000 0.848 461 N CB 1.666 40.144 38.487 -0.015 0.000 1.629 461 N HN 0.134 nan 8.380 nan 0.000 0.481 462 c N 0.709 119.289 118.600 -0.033 0.000 2.330 462 c HA 0.379 4.949 4.570 -0.001 0.000 0.344 462 c C 1.955 176.031 174.090 -0.024 0.000 1.273 462 c CA -0.533 55.775 56.329 -0.036 0.000 1.879 462 c CB 0.233 42.711 42.510 -0.055 0.000 2.376 462 c HN 0.792 nan 8.230 nan 0.000 0.534 463 T N -0.570 113.973 114.554 -0.018 0.000 3.144 463 T HA 0.385 4.735 4.350 -0.001 0.000 0.249 463 T C 0.711 175.401 174.700 -0.016 0.000 1.089 463 T CA 0.477 62.570 62.100 -0.012 0.000 0.989 463 T CB -0.028 68.837 68.868 -0.004 0.000 0.992 463 T HN 0.916 nan 8.240 nan 0.000 0.540 464 G N 0.535 109.319 108.800 -0.026 0.000 3.085 464 G HA2 0.626 4.585 3.960 -0.001 0.000 0.264 464 G HA3 0.626 4.585 3.960 -0.001 0.000 0.264 464 G C -0.748 174.128 174.900 -0.039 0.000 1.206 464 G CA -1.231 43.851 45.100 -0.031 0.000 0.809 464 G HN 0.385 nan 8.290 nan 0.000 0.592 465 I N 0.572 121.115 120.570 -0.045 0.000 2.948 465 I HA 0.115 4.285 4.170 -0.001 0.000 0.290 465 I C 0.061 176.124 176.117 -0.091 0.000 1.226 465 I CA 0.771 62.040 61.300 -0.052 0.000 1.413 465 I CB 0.534 38.509 38.000 -0.041 0.000 1.352 465 I HN 0.225 nan 8.210 nan 0.000 0.597 466 K N 5.621 125.933 120.400 -0.147 0.000 2.378 466 K HA 0.611 4.931 4.320 -0.001 0.000 0.252 466 K C -1.236 175.073 176.600 -0.485 0.000 0.931 466 K CA -0.688 55.421 56.287 -0.297 0.000 0.794 466 K CB 2.335 34.636 32.500 -0.332 0.000 1.181 466 K HN 0.285 nan 8.250 nan 0.000 0.425 467 I N 2.657 122.930 120.570 -0.495 0.000 2.603 467 I HA 0.351 4.520 4.170 -0.001 0.000 0.300 467 I C -0.827 174.947 176.117 -0.571 0.000 1.017 467 I CA -0.925 60.080 61.300 -0.492 0.000 1.098 467 I CB 1.220 39.055 38.000 -0.276 0.000 1.279 467 I HN 0.548 nan 8.210 nan 0.000 0.437 468 Y N 3.689 123.937 120.300 -0.087 0.000 2.328 468 Y HA 0.501 5.050 4.550 -0.001 0.000 0.336 468 Y C 0.075 175.946 175.900 -0.049 0.000 0.960 468 Y CA -0.977 57.102 58.100 -0.036 0.000 1.134 468 Y CB 1.787 40.210 38.460 -0.062 0.000 1.166 468 Y HN 0.145 nan 8.280 nan 0.000 0.464 469 V N 3.638 123.651 119.914 0.165 0.000 2.394 469 V HA 0.384 4.503 4.120 -0.001 0.000 0.282 469 V C 0.306 176.443 176.094 0.073 0.000 1.031 469 V CA -0.811 61.542 62.300 0.088 0.000 0.881 469 V CB 1.200 33.110 31.823 0.146 0.000 0.982 469 V HN 0.933 nan 8.190 nan 0.000 0.451 470 S N 2.816 118.531 115.700 0.025 0.000 2.625 470 S HA 0.155 4.624 4.470 -0.001 0.000 0.262 470 S C 0.782 175.390 174.600 0.013 0.000 1.223 470 S CA -0.212 57.996 58.200 0.013 0.000 0.993 470 S CB 0.597 63.794 63.200 -0.005 0.000 1.051 470 S HN 0.669 nan 8.310 nan 0.000 0.562 471 D N 1.049 121.452 120.400 0.005 0.000 2.178 471 D HA -0.042 4.598 4.640 -0.001 0.000 0.202 471 D C 0.955 177.257 176.300 0.005 0.000 0.974 471 D CA 1.482 55.485 54.000 0.006 0.000 0.841 471 D CB -0.586 40.215 40.800 0.001 0.000 0.953 471 D HN 0.840 nan 8.370 nan 0.000 0.478 472 D N -1.085 119.314 120.400 -0.000 0.000 2.325 472 D HA 0.207 4.847 4.640 -0.001 0.000 0.234 472 D C 1.474 177.769 176.300 -0.009 0.000 1.122 472 D CA 0.482 54.481 54.000 -0.001 0.000 0.850 472 D CB -0.023 40.777 40.800 -0.000 0.000 0.921 472 D HN 0.170 nan 8.370 nan 0.000 0.513 473 G N -0.050 108.742 108.800 -0.013 0.000 2.234 473 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 473 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 473 G C 0.402 175.259 174.900 -0.071 0.000 0.987 473 G CA 0.217 45.294 45.100 -0.038 0.000 0.625 473 G HN 0.457 nan 8.290 nan 0.000 0.532 474 K N 0.756 121.127 120.400 -0.048 0.000 2.276 474 K HA 0.588 4.907 4.320 -0.001 0.000 0.259 474 K C 0.296 176.855 176.600 -0.067 0.000 1.001 474 K CA 0.613 56.868 56.287 -0.053 0.000 0.927 474 K CB 1.049 33.535 32.500 -0.023 0.000 0.969 474 K HN 0.997 nan 8.250 nan 0.000 0.490 475 A N 1.530 124.300 122.820 -0.083 0.000 2.605 475 A HA 0.306 4.625 4.320 -0.001 0.000 0.294 475 A C -1.931 175.512 177.584 -0.236 0.000 1.062 475 A CA -0.723 51.204 52.037 -0.183 0.000 0.682 475 A CB 1.063 19.873 19.000 -0.317 0.000 1.278 475 A HN 0.835 nan 8.150 nan 0.000 0.410 476 H N 0.026 118.848 119.070 -0.413 0.000 2.463 476 H HA 0.778 5.333 4.556 -0.001 0.000 0.332 476 H C -1.479 173.499 175.328 -0.583 0.000 1.127 476 H CA -0.226 55.623 56.048 -0.332 0.000 1.238 476 H CB 0.660 30.310 29.762 -0.187 0.000 1.478 476 H HN 0.450 nan 8.280 nan 0.000 0.499 477 F N 1.635 121.190 119.950 -0.657 0.000 2.563 477 F HA 0.460 4.987 4.527 -0.001 0.000 0.316 477 F C -0.243 175.251 175.800 -0.511 0.000 1.076 477 F CA -0.774 57.015 58.000 -0.351 0.000 0.921 477 F CB 2.335 41.288 39.000 -0.078 0.000 1.209 477 F HN 0.440 nan 8.300 nan 0.000 0.462 478 S N 3.234 118.931 115.700 -0.005 0.000 2.720 478 S HA 0.756 5.225 4.470 -0.001 0.000 0.278 478 S C -1.376 173.283 174.600 0.098 0.000 1.172 478 S CA -0.353 57.833 58.200 -0.023 0.000 1.019 478 S CB 0.271 63.495 63.200 0.041 0.000 1.049 478 S HN 0.517 nan 8.310 nan 0.000 0.483 479 I N 3.254 123.921 120.570 0.162 0.000 2.447 479 I HA 0.384 4.553 4.170 -0.001 0.000 0.287 479 I C 0.160 176.361 176.117 0.141 0.000 1.023 479 I CA -0.694 60.703 61.300 0.162 0.000 1.083 479 I CB 2.108 40.225 38.000 0.196 0.000 1.245 479 I HN 0.538 nan 8.210 nan 0.000 0.434 480 S N 3.672 119.430 115.700 0.098 0.000 2.545 480 S HA 0.121 4.590 4.470 -0.001 0.000 0.275 480 S C 1.189 175.834 174.600 0.075 0.000 1.299 480 S CA -0.525 57.729 58.200 0.089 0.000 1.048 480 S CB 0.326 63.568 63.200 0.071 0.000 0.938 480 S HN 0.809 nan 8.310 nan 0.000 0.496 481 N N 2.967 121.709 118.700 0.069 0.000 2.635 481 N HA -0.055 4.684 4.740 -0.001 0.000 0.191 481 N C 0.746 176.282 175.510 0.043 0.000 1.155 481 N CA 0.449 53.521 53.050 0.036 0.000 0.927 481 N CB 0.045 38.543 38.487 0.019 0.000 0.976 481 N HN 0.331 nan 8.380 nan 0.000 0.448 482 S N -0.537 115.194 115.700 0.053 0.000 2.554 482 S HA 0.317 4.787 4.470 -0.001 0.000 0.226 482 S C 0.676 175.302 174.600 0.043 0.000 0.980 482 S CA -0.543 57.685 58.200 0.047 0.000 0.939 482 S CB 0.359 63.587 63.200 0.048 0.000 0.832 482 S HN 0.555 nan 8.310 nan 0.000 0.486 483 A N 1.620 124.469 122.820 0.047 0.000 2.425 483 A HA 0.302 4.622 4.320 -0.001 0.000 0.242 483 A C 1.462 179.071 177.584 0.042 0.000 1.077 483 A CA -0.174 51.887 52.037 0.040 0.000 0.781 483 A CB 0.160 19.185 19.000 0.041 0.000 1.020 483 A HN 0.225 nan 8.150 nan 0.000 0.494 484 E N 0.930 121.147 120.200 0.028 0.000 2.070 484 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 484 E C -0.316 176.319 176.600 0.058 0.000 1.004 484 E CA 2.046 58.464 56.400 0.029 0.000 0.805 484 E CB 0.067 29.770 29.700 0.005 0.000 0.744 484 E HN 0.638 nan 8.360 nan 0.000 0.451 485 D N 0.442 120.870 120.400 0.048 0.000 2.469 485 D HA 0.142 4.782 4.640 -0.001 0.000 0.251 485 D C -2.255 174.116 176.300 0.119 0.000 1.173 485 D CA -1.464 52.600 54.000 0.107 0.000 0.882 485 D CB 1.692 42.468 40.800 -0.039 0.000 1.129 485 D HN 0.158 nan 8.370 nan 0.000 0.549 486 P HA 0.071 nan 4.420 nan 0.000 0.269 486 P C -0.745 176.714 177.300 0.265 0.000 1.601 486 P CA -0.100 63.109 63.100 0.181 0.000 0.831 486 P CB -0.793 30.980 31.700 0.123 0.000 1.688 487 F N -1.525 118.374 119.950 -0.084 0.000 2.654 487 F HA 0.644 5.171 4.527 -0.001 0.000 0.308 487 F C -1.521 174.132 175.800 -0.245 0.000 1.108 487 F CA -2.293 55.554 58.000 -0.255 0.000 0.957 487 F CB 0.740 39.469 39.000 -0.451 0.000 1.309 487 F HN -0.323 nan 8.300 nan 0.000 0.446 488 I N 2.487 122.867 120.570 -0.317 0.000 2.509 488 I HA 0.793 4.962 4.170 -0.001 0.000 0.293 488 I C -0.701 175.250 176.117 -0.276 0.000 1.020 488 I CA -1.147 59.990 61.300 -0.272 0.000 1.088 488 I CB 2.008 39.992 38.000 -0.027 0.000 1.267 488 I HN 0.998 nan 8.210 nan 0.000 0.430 489 A N 7.763 130.469 122.820 -0.191 0.000 2.381 489 A HA 0.878 5.198 4.320 -0.001 0.000 0.299 489 A C -0.836 176.824 177.584 0.127 0.000 1.049 489 A CA -0.478 51.522 52.037 -0.061 0.000 0.715 489 A CB 1.188 20.096 19.000 -0.152 0.000 1.222 489 A HN 0.730 nan 8.150 nan 0.000 0.428 490 I N 0.330 121.027 120.570 0.212 0.000 2.730 490 I HA 0.924 5.094 4.170 -0.001 0.000 0.298 490 I C -0.689 175.495 176.117 0.112 0.000 1.089 490 I CA -0.889 60.473 61.300 0.104 0.000 1.041 490 I CB 2.314 40.301 38.000 -0.021 0.000 1.235 490 I HN 0.924 nan 8.210 nan 0.000 0.423 491 H N 2.986 122.076 119.070 0.033 0.000 2.977 491 H HA 0.744 5.299 4.556 -0.001 0.000 0.350 491 H C 0.543 175.915 175.328 0.073 0.000 1.238 491 H CA -0.390 55.602 56.048 -0.094 0.000 1.124 491 H CB 1.350 30.910 29.762 -0.337 0.000 1.866 491 H HN 0.677 nan 8.280 nan 0.000 0.550 492 A N 0.244 123.186 122.820 0.202 0.000 1.971 492 A HA -0.231 4.089 4.320 -0.001 0.000 0.222 492 A C 1.475 179.163 177.584 0.173 0.000 1.182 492 A CA 2.094 54.255 52.037 0.207 0.000 0.649 492 A CB -0.654 18.412 19.000 0.110 0.000 0.818 492 A HN 0.742 nan 8.150 nan 0.000 0.458 493 E N -0.339 120.034 120.200 0.289 0.000 2.437 493 E HA 0.042 4.392 4.350 -0.001 0.000 0.189 493 E C 1.126 177.693 176.600 -0.054 0.000 1.054 493 E CA 0.752 57.248 56.400 0.159 0.000 0.874 493 E CB 0.026 29.880 29.700 0.256 0.000 1.011 493 E HN 0.736 nan 8.360 nan 0.000 0.474 494 S N -0.525 114.999 115.700 -0.294 0.000 2.629 494 S HA 0.165 4.634 4.470 -0.001 0.000 0.236 494 S C 0.630 175.159 174.600 -0.119 0.000 1.010 494 S CA -0.492 57.542 58.200 -0.276 0.000 0.981 494 S CB 0.287 63.196 63.200 -0.485 0.000 0.919 494 S HN -0.043 nan 8.310 nan 0.000 0.514 495 K N 1.975 122.294 120.400 -0.135 0.000 2.322 495 K HA 0.405 4.725 4.320 -0.001 0.000 0.283 495 K C -0.089 176.339 176.600 -0.288 0.000 1.042 495 K CA -0.598 55.426 56.287 -0.439 0.000 0.958 495 K CB 0.468 32.589 32.500 -0.632 0.000 0.984 495 K HN 0.303 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.049 121.223 -0.290 0.000 2.949 496 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 496 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 496 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502