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 2q7d_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHMQ TFLKGKRVGY WLSEKKIKKL NFQAFAELCR KRGMEVVQLN DATA SEQUENCE LSRPIEEQGP LDVIIHKLTD VILEADQNDS QSLELVHRFQ EYIDAHPETI DATA SEQUENCE VLDPLPAIRT LLDRSKSYEL IRKIEAYMED DRICSPPFME LTSLCGDDTM DATA SEQUENCE RLLEKNGLTF PFICKTRVAH GTNSHEMAIV FNQEGLNAXX PPCVVQNFIN DATA SEQUENCE HNAVLYKVFV VGESYTVVQR PSLKNFXXXX SDRESIFFNS HNVSKPESSS DATA SEQUENCE VLTELDKIEG VFERPSDEVI RELSRALRQA LGVSLFGIDI IINNQTGQHA DATA SEQUENCE VIDINAFPGY EGVSEFFTDL LNHIATVLQG QSTAMAATGD VAL 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.368 176.600 -0.386 0.000 0.988 -7 K CA 0.000 56.062 56.287 -0.375 0.000 0.838 -7 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 -6 I N 2.695 123.061 120.570 -0.339 0.000 2.304 -6 I HA 0.217 4.388 4.170 0.003 0.000 0.291 -6 I C 0.495 176.345 176.117 -0.446 0.000 1.018 -6 I CA -0.586 60.554 61.300 -0.266 0.000 1.260 -6 I CB 0.748 38.674 38.000 -0.122 0.000 1.390 -6 I HN 0.229 nan 8.210 nan 0.000 0.475 -5 H N 2.746 121.687 119.070 -0.215 0.000 2.740 -5 H HA 0.193 4.750 4.556 0.003 0.000 0.265 -5 H C -0.356 174.602 175.328 -0.618 0.000 0.978 -5 H CA -0.085 55.764 56.048 -0.333 0.000 1.198 -5 H CB 0.338 29.934 29.762 -0.276 0.000 1.467 -5 H HN 0.521 nan 8.280 nan 0.000 0.511 -4 H N 0.050 118.910 119.070 -0.350 0.000 2.517 -4 H HA 0.338 4.896 4.556 0.002 0.000 0.317 -4 H C -0.407 174.592 175.328 -0.548 0.000 1.080 -4 H CA -0.247 55.610 56.048 -0.318 0.000 1.301 -4 H CB 0.662 30.341 29.762 -0.138 0.000 1.425 -4 H HN 0.342 nan 8.280 nan 0.000 0.471 -3 H N 0.115 119.137 119.070 -0.079 0.000 2.864 -3 H HA 0.313 4.871 4.556 0.002 0.000 0.354 -3 H C -0.251 174.876 175.328 -0.335 0.000 1.208 -3 H CA -0.728 55.280 56.048 -0.067 0.000 1.191 -3 H CB 1.511 31.293 29.762 0.033 0.000 1.889 -3 H HN 0.751 nan 8.280 nan 0.000 0.574 -2 H N -1.628 117.611 119.070 0.281 0.000 3.230 -2 H HA 0.042 4.600 4.556 0.003 0.000 0.259 -2 H C 1.290 176.724 175.328 0.176 0.000 1.195 -2 H CA -0.002 56.165 56.048 0.197 0.000 1.112 -2 H CB 0.522 30.361 29.762 0.128 0.000 1.638 -2 H HN 0.598 nan 8.280 nan 0.000 0.624 -1 H N 0.685 119.868 119.070 0.188 0.000 2.352 -1 H HA -0.173 4.385 4.556 0.003 0.000 0.299 -1 H C 1.859 177.228 175.328 0.068 0.000 1.097 -1 H CA 1.897 58.006 56.048 0.101 0.000 1.311 -1 H CB 0.151 29.945 29.762 0.052 0.000 1.377 -1 H HN 0.519 nan 8.280 nan 0.000 0.504 0 H N 0.936 120.138 119.070 0.221 0.000 2.326 0 H HA -0.100 4.458 4.556 0.004 0.000 0.301 0 H C 2.528 177.917 175.328 0.102 0.000 1.081 0 H CA 1.785 57.909 56.048 0.127 0.000 1.334 0 H CB 0.104 29.939 29.762 0.122 0.000 1.385 0 H HN 0.488 nan 8.280 nan 0.000 0.504 1 M N -0.216 119.552 119.600 0.278 0.000 2.296 1 M HA -0.093 4.389 4.480 0.003 0.000 0.265 1 M C 1.761 178.172 176.300 0.185 0.000 1.064 1 M CA 1.419 56.922 55.300 0.337 0.000 1.109 1 M CB -0.372 32.428 32.600 0.333 0.000 1.396 1 M HN 0.075 nan 8.290 nan 0.000 0.430 2 Q N 1.227 121.064 119.800 0.062 0.000 2.364 2 Q HA -0.108 4.233 4.340 0.003 0.000 0.209 2 Q C 2.131 178.031 176.000 -0.166 0.000 0.977 2 Q CA 1.992 57.770 55.803 -0.043 0.000 0.885 2 Q CB -0.410 28.270 28.738 -0.097 0.000 0.941 2 Q HN 0.835 nan 8.270 nan 0.000 0.464 3 T N -2.339 112.008 114.554 -0.346 0.000 2.962 3 T HA -0.083 4.268 4.350 0.003 0.000 0.270 3 T C 1.158 175.543 174.700 -0.525 0.000 1.088 3 T CA 0.668 62.455 62.100 -0.522 0.000 1.127 3 T CB -0.230 68.181 68.868 -0.762 0.000 0.883 3 T HN 0.120 nan 8.240 nan 0.000 0.493 4 F N 0.636 120.536 119.950 -0.084 0.000 2.765 4 F HA 0.494 5.022 4.527 0.001 0.000 0.302 4 F C 1.734 177.512 175.800 -0.037 0.000 1.111 4 F CA -0.697 57.272 58.000 -0.051 0.000 1.359 4 F CB -0.415 38.566 39.000 -0.033 0.000 1.097 4 F HN 0.116 nan 8.300 nan 0.000 0.577 5 L N -0.224 121.036 121.223 0.062 0.000 2.217 5 L HA -0.088 4.254 4.340 0.003 0.000 0.211 5 L C 1.316 178.189 176.870 0.004 0.000 1.107 5 L CA 0.521 55.378 54.840 0.028 0.000 0.783 5 L CB -0.374 41.672 42.059 -0.022 0.000 0.919 5 L HN -0.043 nan 8.230 nan 0.000 0.442 6 K N 0.652 121.043 120.400 -0.016 0.000 2.472 6 K HA 0.113 4.435 4.320 0.003 0.000 0.280 6 K C 1.069 177.673 176.600 0.006 0.000 1.028 6 K CA 0.981 57.255 56.287 -0.021 0.000 1.045 6 K CB 0.258 32.736 32.500 -0.038 0.000 0.902 6 K HN 0.229 nan 8.250 nan 0.000 0.478 7 G N 2.830 111.629 108.800 -0.001 0.000 2.199 7 G HA2 -0.229 3.733 3.960 0.003 0.000 0.254 7 G HA3 -0.229 3.733 3.960 0.003 0.000 0.254 7 G C -0.241 174.670 174.900 0.020 0.000 0.982 7 G CA 0.074 45.180 45.100 0.010 0.000 0.632 7 G HN 0.536 nan 8.290 nan 0.000 0.529 8 K N 0.663 121.077 120.400 0.023 0.000 2.202 8 K HA 0.503 4.824 4.320 0.003 0.000 0.264 8 K C 0.671 177.291 176.600 0.033 0.000 1.010 8 K CA -0.158 56.150 56.287 0.034 0.000 0.940 8 K CB 0.636 33.162 32.500 0.043 0.000 0.983 8 K HN 0.413 nan 8.250 nan 0.000 0.475 9 R N 0.971 121.499 120.500 0.047 0.000 2.393 9 R HA 0.420 4.761 4.340 0.003 0.000 0.315 9 R C -0.828 175.526 176.300 0.089 0.000 0.952 9 R CA -0.804 55.330 56.100 0.056 0.000 0.842 9 R CB 1.519 31.847 30.300 0.046 0.000 1.163 9 R HN 0.197 nan 8.270 nan 0.000 0.450 10 V N 2.033 122.018 119.914 0.120 0.000 2.448 10 V HA 0.505 4.627 4.120 0.003 0.000 0.295 10 V C 0.453 176.687 176.094 0.233 0.000 1.025 10 V CA -0.809 61.605 62.300 0.191 0.000 0.859 10 V CB 1.858 33.824 31.823 0.237 0.000 0.988 10 V HN 0.933 nan 8.190 nan 0.000 0.431 11 G N 3.700 112.641 108.800 0.235 0.000 2.371 11 G HA2 0.669 4.630 3.960 0.003 0.000 0.326 11 G HA3 0.669 4.630 3.960 0.003 0.000 0.326 11 G C -1.242 173.876 174.900 0.363 0.000 1.127 11 G CA -0.408 44.818 45.100 0.210 0.000 0.885 11 G HN 0.830 nan 8.290 nan 0.000 0.477 12 Y N -0.935 119.511 120.300 0.244 0.000 2.512 12 Y HA 0.735 5.288 4.550 0.006 0.000 0.348 12 Y C -1.507 174.524 175.900 0.218 0.000 0.990 12 Y CA -2.700 55.549 58.100 0.249 0.000 1.033 12 Y CB 1.766 40.354 38.460 0.212 0.000 1.259 12 Y HN 0.530 nan 8.280 nan 0.000 0.461 13 W N 6.230 127.659 121.300 0.215 0.000 2.475 13 W HA 0.795 5.454 4.660 -0.001 0.000 0.320 13 W C -2.338 174.228 176.519 0.078 0.000 1.022 13 W CA -0.758 56.634 57.345 0.078 0.000 1.240 13 W CB 1.291 30.758 29.460 0.012 0.000 1.328 13 W HN 0.674 nan 8.180 nan 0.000 0.439 14 L N 5.030 125.937 121.223 -0.525 0.000 2.424 14 L HA 0.466 4.808 4.340 0.003 0.000 0.258 14 L C 0.511 176.838 176.870 -0.905 0.000 0.995 14 L CA -1.191 53.342 54.840 -0.512 0.000 0.821 14 L CB 2.294 44.119 42.059 -0.390 0.000 1.383 14 L HN 0.462 nan 8.230 nan 0.000 0.410 15 S N -0.485 114.858 115.700 -0.595 0.000 2.576 15 S HA 0.085 4.557 4.470 0.003 0.000 0.272 15 S C 0.776 175.206 174.600 -0.282 0.000 1.352 15 S CA -0.335 57.612 58.200 -0.422 0.000 1.021 15 S CB 0.860 63.987 63.200 -0.121 0.000 0.887 15 S HN 0.738 nan 8.310 nan 0.000 0.542 16 E N 1.228 121.310 120.200 -0.196 0.000 2.097 16 E HA -0.223 4.129 4.350 0.003 0.000 0.196 16 E C 1.923 178.482 176.600 -0.069 0.000 1.000 16 E CA 1.484 57.818 56.400 -0.109 0.000 0.804 16 E CB -0.184 29.477 29.700 -0.066 0.000 0.740 16 E HN 0.747 nan 8.360 nan 0.000 0.454 17 K N 1.175 121.539 120.400 -0.060 0.000 2.057 17 K HA -0.184 4.137 4.320 0.003 0.000 0.207 17 K C 2.169 178.744 176.600 -0.041 0.000 1.049 17 K CA 1.309 57.575 56.287 -0.034 0.000 0.931 17 K CB 0.032 32.521 32.500 -0.018 0.000 0.714 17 K HN -0.101 nan 8.250 nan 0.000 0.440 18 K N 0.659 121.011 120.400 -0.080 0.000 2.097 18 K HA -0.066 4.256 4.320 0.003 0.000 0.205 18 K C 1.932 178.479 176.600 -0.089 0.000 1.050 18 K CA 1.019 57.241 56.287 -0.108 0.000 0.938 18 K CB 0.000 32.379 32.500 -0.202 0.000 0.718 18 K HN 0.104 nan 8.250 nan 0.000 0.442 19 I N 1.064 121.581 120.570 -0.089 0.000 2.208 19 I HA -0.307 3.864 4.170 0.003 0.000 0.245 19 I C 2.501 178.664 176.117 0.077 0.000 1.097 19 I CA 1.283 62.585 61.300 0.004 0.000 1.363 19 I CB -0.183 37.832 38.000 0.025 0.000 1.051 19 I HN 0.207 nan 8.210 nan 0.000 0.413 20 K N 1.279 121.701 120.400 0.037 0.000 2.002 20 K HA -0.195 4.126 4.320 0.003 0.000 0.209 20 K C 2.147 178.782 176.600 0.059 0.000 1.048 20 K CA 1.498 57.815 56.287 0.049 0.000 0.930 20 K CB 0.037 32.551 32.500 0.023 0.000 0.714 20 K HN 0.176 nan 8.250 nan 0.000 0.438 21 K N 0.453 120.874 120.400 0.035 0.000 2.097 21 K HA -0.110 4.212 4.320 0.003 0.000 0.206 21 K C 2.027 178.663 176.600 0.059 0.000 1.049 21 K CA 1.183 57.489 56.287 0.031 0.000 0.933 21 K CB -0.078 32.426 32.500 0.007 0.000 0.717 21 K HN 0.187 nan 8.250 nan 0.000 0.442 22 L N 0.821 122.108 121.223 0.106 0.000 2.478 22 L HA -0.052 4.289 4.340 0.003 0.000 0.223 22 L C 0.595 177.668 176.870 0.339 0.000 1.140 22 L CA 0.131 55.102 54.840 0.218 0.000 0.842 22 L CB -0.634 41.631 42.059 0.344 0.000 0.953 22 L HN 0.435 nan 8.230 nan 0.000 0.452 23 N N -0.297 118.559 118.700 0.260 0.000 2.705 23 N HA -0.295 4.446 4.740 0.003 0.000 0.255 23 N C 0.765 176.491 175.510 0.360 0.000 1.008 23 N CA -0.115 53.101 53.050 0.276 0.000 0.742 23 N CB -0.675 37.968 38.487 0.260 0.000 0.906 23 N HN 0.223 nan 8.380 nan 0.000 0.541 24 F N 0.863 120.894 119.950 0.136 0.000 2.333 24 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 24 F C 2.335 178.089 175.800 -0.078 0.000 1.083 24 F CA 1.153 59.174 58.000 0.035 0.000 1.395 24 F CB 0.168 39.111 39.000 -0.095 0.000 1.056 24 F HN 0.363 nan 8.300 nan 0.000 0.529 25 Q N 0.093 119.897 119.800 0.006 0.000 2.124 25 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 25 Q C 2.556 178.430 176.000 -0.211 0.000 0.977 25 Q CA 1.362 57.121 55.803 -0.072 0.000 0.850 25 Q CB -1.187 27.562 28.738 0.018 0.000 0.901 25 Q HN 0.477 nan 8.270 nan 0.000 0.429 26 A N 0.321 123.026 122.820 -0.193 0.000 1.972 26 A HA -0.158 4.164 4.320 0.003 0.000 0.219 26 A C 1.911 179.063 177.584 -0.720 0.000 1.169 26 A CA 1.112 52.984 52.037 -0.274 0.000 0.635 26 A CB -0.711 18.311 19.000 0.038 0.000 0.810 26 A HN 0.342 nan 8.150 nan 0.000 0.446 27 F N 0.946 120.067 119.950 -1.383 0.000 2.146 27 F HA 0.035 4.563 4.527 0.002 0.000 0.298 27 F C 2.475 177.743 175.800 -0.887 0.000 1.096 27 F CA 0.989 58.066 58.000 -1.540 0.000 1.275 27 F CB -0.516 37.401 39.000 -1.806 0.000 1.008 27 F HN 0.237 nan 8.300 nan 0.000 0.480 28 A N -0.009 122.316 122.820 -0.824 0.000 1.917 28 A HA -0.263 4.059 4.320 0.003 0.000 0.219 28 A C 2.087 179.404 177.584 -0.445 0.000 1.182 28 A CA 1.993 53.704 52.037 -0.544 0.000 0.633 28 A CB -0.996 17.856 19.000 -0.246 0.000 0.819 28 A HN 0.463 nan 8.150 nan 0.000 0.448 29 E N 0.060 120.030 120.200 -0.384 0.000 2.058 29 E HA -0.159 4.193 4.350 0.003 0.000 0.194 29 E C 1.880 178.284 176.600 -0.327 0.000 0.997 29 E CA 1.139 57.370 56.400 -0.282 0.000 0.801 29 E CB -0.475 29.103 29.700 -0.204 0.000 0.746 29 E HN 0.530 nan 8.360 nan 0.000 0.450 30 L N -0.239 120.716 121.223 -0.446 0.000 2.043 30 L HA -0.283 4.059 4.340 0.003 0.000 0.212 30 L C 2.252 178.858 176.870 -0.440 0.000 1.075 30 L CA 1.769 56.356 54.840 -0.422 0.000 0.752 30 L CB -0.336 41.417 42.059 -0.510 0.000 0.891 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 C N -0.964 117.970 119.300 -0.610 0.000 2.466 31 C HA -0.109 4.352 4.460 0.003 0.000 0.278 31 C C 2.690 177.514 174.990 -0.277 0.000 1.288 31 C CA 0.229 58.964 59.018 -0.473 0.000 1.722 31 C CB -0.890 26.518 27.740 -0.553 0.000 2.017 31 C HN 0.470 nan 8.230 nan 0.000 0.488 32 R N 1.563 121.914 120.500 -0.249 0.000 2.105 32 R HA -0.090 4.251 4.340 0.003 0.000 0.239 32 R C 2.155 178.372 176.300 -0.138 0.000 1.135 32 R CA 1.256 57.261 56.100 -0.158 0.000 0.967 32 R CB -0.349 29.870 30.300 -0.136 0.000 0.861 32 R HN 0.527 nan 8.270 nan 0.000 0.442 33 K N -0.051 120.254 120.400 -0.158 0.000 2.280 33 K HA -0.059 4.262 4.320 0.003 0.000 0.202 33 K C 1.232 177.759 176.600 -0.121 0.000 1.047 33 K CA 0.835 57.045 56.287 -0.128 0.000 0.942 33 K CB 0.095 32.517 32.500 -0.131 0.000 0.739 33 K HN 0.076 nan 8.250 nan 0.000 0.457 34 R N -0.259 120.157 120.500 -0.140 0.000 2.334 34 R HA 0.062 4.403 4.340 0.003 0.000 0.220 34 R C 0.873 177.112 176.300 -0.101 0.000 0.917 34 R CA 0.510 56.534 56.100 -0.126 0.000 1.073 34 R CB 0.273 30.489 30.300 -0.140 0.000 1.056 34 R HN 0.388 nan 8.270 nan 0.000 0.506 35 G N 1.434 110.179 108.800 -0.092 0.000 2.137 35 G HA2 -0.280 3.681 3.960 0.003 0.000 0.237 35 G HA3 -0.280 3.681 3.960 0.003 0.000 0.237 35 G C 0.175 175.041 174.900 -0.057 0.000 1.002 35 G CA 0.174 45.234 45.100 -0.067 0.000 0.702 35 G HN 0.211 nan 8.290 nan 0.000 0.515 36 M N 0.028 119.582 119.600 -0.076 0.000 2.288 36 M HA 0.474 4.955 4.480 0.003 0.000 0.334 36 M C 0.392 176.663 176.300 -0.048 0.000 1.150 36 M CA -0.102 55.164 55.300 -0.057 0.000 1.118 36 M CB 1.035 33.588 32.600 -0.079 0.000 1.501 36 M HN 0.173 nan 8.290 nan 0.000 0.462 37 E N 1.112 121.303 120.200 -0.015 0.000 2.175 37 E HA 0.523 4.874 4.350 0.003 0.000 0.278 37 E C -1.362 175.258 176.600 0.033 0.000 0.969 37 E CA -0.619 55.781 56.400 0.001 0.000 0.796 37 E CB 2.102 31.809 29.700 0.010 0.000 1.104 37 E HN 0.326 nan 8.360 nan 0.000 0.395 38 V N 3.244 123.187 119.914 0.048 0.000 2.604 38 V HA 0.525 4.647 4.120 0.003 0.000 0.305 38 V C -0.694 175.499 176.094 0.163 0.000 1.043 38 V CA -0.825 61.561 62.300 0.144 0.000 0.888 38 V CB 1.953 33.858 31.823 0.137 0.000 0.995 38 V HN 0.426 nan 8.190 nan 0.000 0.429 39 V N 3.897 123.920 119.914 0.182 0.000 2.888 39 V HA 0.480 4.601 4.120 0.003 0.000 0.309 39 V C -0.548 175.429 176.094 -0.196 0.000 1.114 39 V CA -0.449 61.879 62.300 0.047 0.000 0.940 39 V CB 2.092 33.916 31.823 0.001 0.000 1.021 39 V HN 1.035 nan 8.190 nan 0.000 0.426 40 Q N 4.497 124.031 119.800 -0.444 0.000 2.297 40 Q HA 0.444 4.786 4.340 0.003 0.000 0.267 40 Q C -0.947 174.817 176.000 -0.393 0.000 1.006 40 Q CA -0.233 55.020 55.803 -0.917 0.000 0.896 40 Q CB 0.940 29.284 28.738 -0.657 0.000 1.186 40 Q HN 0.750 nan 8.270 nan 0.000 0.392 41 L N 3.636 124.685 121.223 -0.291 0.000 2.417 41 L HA 0.243 4.584 4.340 0.003 0.000 0.268 41 L C 0.250 177.149 176.870 0.048 0.000 1.158 41 L CA -0.424 54.392 54.840 -0.040 0.000 0.819 41 L CB 0.614 42.747 42.059 0.124 0.000 1.112 41 L HN 0.637 nan 8.230 nan 0.000 0.458 42 N N 2.683 121.421 118.700 0.062 0.000 2.518 42 N HA 0.245 4.987 4.740 0.003 0.000 0.254 42 N C 0.176 175.762 175.510 0.127 0.000 0.979 42 N CA -0.311 52.805 53.050 0.110 0.000 0.930 42 N CB 1.180 39.692 38.487 0.041 0.000 1.152 42 N HN 0.565 nan 8.380 nan 0.000 0.505 43 L N 1.499 122.843 121.223 0.201 0.000 2.610 43 L HA 0.062 4.403 4.340 0.003 0.000 0.232 43 L C 1.316 178.223 176.870 0.063 0.000 1.149 43 L CA 0.289 55.183 54.840 0.090 0.000 0.872 43 L CB -0.046 41.994 42.059 -0.031 0.000 0.992 43 L HN 0.404 nan 8.230 nan 0.000 0.447 44 S N -0.884 114.862 115.700 0.077 0.000 2.562 44 S HA 0.143 4.614 4.470 0.003 0.000 0.221 44 S C 0.776 175.401 174.600 0.041 0.000 0.975 44 S CA 0.238 58.471 58.200 0.056 0.000 0.918 44 S CB 0.006 63.242 63.200 0.060 0.000 0.772 44 S HN 0.290 nan 8.310 nan 0.000 0.531 45 R N 1.274 121.794 120.500 0.034 0.000 2.803 45 R HA 0.409 4.750 4.340 0.003 0.000 0.276 45 R C -3.179 173.128 176.300 0.011 0.000 0.978 45 R CA -2.550 53.562 56.100 0.020 0.000 0.939 45 R CB 0.408 30.715 30.300 0.012 0.000 1.179 45 R HN -0.060 nan 8.270 nan 0.000 0.472 46 P HA 0.046 nan 4.420 nan 0.000 0.264 46 P C 0.474 177.757 177.300 -0.029 0.000 1.183 46 P CA 0.430 63.539 63.100 0.016 0.000 0.763 46 P CB 0.460 32.178 31.700 0.030 0.000 0.807 47 I N 1.706 122.234 120.570 -0.070 0.000 2.852 47 I HA -0.097 4.074 4.170 0.003 0.000 0.264 47 I C 2.007 177.965 176.117 -0.264 0.000 1.179 47 I CA 0.558 61.683 61.300 -0.291 0.000 1.480 47 I CB -0.333 37.308 38.000 -0.599 0.000 1.111 47 I HN 0.349 nan 8.210 nan 0.000 0.441 48 E N 1.683 121.913 120.200 0.050 0.000 2.065 48 E HA -0.298 4.053 4.350 0.003 0.000 0.201 48 E C 1.928 178.559 176.600 0.052 0.000 1.016 48 E CA 2.027 58.536 56.400 0.183 0.000 0.818 48 E CB -0.418 29.396 29.700 0.191 0.000 0.749 48 E HN 0.678 nan 8.360 nan 0.000 0.453 49 E N 0.598 120.807 120.200 0.016 0.000 2.265 49 E HA -0.206 4.146 4.350 0.003 0.000 0.196 49 E C 1.684 178.271 176.600 -0.023 0.000 0.996 49 E CA 0.928 57.330 56.400 0.003 0.000 0.832 49 E CB -0.209 29.494 29.700 0.004 0.000 0.756 49 E HN 0.355 nan 8.360 nan 0.000 0.491 50 Q N 0.822 120.582 119.800 -0.067 0.000 2.354 50 Q HA 0.133 4.474 4.340 0.003 0.000 0.203 50 Q C 1.206 177.160 176.000 -0.077 0.000 0.933 50 Q CA 0.604 56.358 55.803 -0.082 0.000 0.901 50 Q CB 0.551 29.213 28.738 -0.125 0.000 1.007 50 Q HN 0.312 nan 8.270 nan 0.000 0.495 51 G N 1.493 110.246 108.800 -0.077 0.000 2.543 51 G HA2 0.341 4.302 3.960 0.003 0.000 0.267 51 G HA3 0.341 4.302 3.960 0.003 0.000 0.267 51 G C -2.436 172.465 174.900 0.001 0.000 1.406 51 G CA -1.038 44.046 45.100 -0.027 0.000 1.048 51 G HN -0.050 nan 8.290 nan 0.000 0.548 52 P HA 0.273 nan 4.420 nan 0.000 0.267 52 P C -0.731 176.584 177.300 0.025 0.000 1.200 52 P CA 0.289 63.395 63.100 0.011 0.000 0.772 52 P CB 0.541 32.254 31.700 0.020 0.000 0.855 53 L N 2.148 123.397 121.223 0.042 0.000 2.386 53 L HA 0.361 4.703 4.340 0.003 0.000 0.271 53 L C 0.833 177.748 176.870 0.074 0.000 0.993 53 L CA -0.478 54.403 54.840 0.068 0.000 0.819 53 L CB 2.189 44.304 42.059 0.093 0.000 1.294 53 L HN 0.295 nan 8.230 nan 0.000 0.414 54 D N 0.824 121.270 120.400 0.077 0.000 2.277 54 D HA 0.118 4.759 4.640 0.003 0.000 0.209 54 D C 0.042 176.396 176.300 0.091 0.000 0.970 54 D CA 1.123 55.167 54.000 0.072 0.000 0.874 54 D CB 1.348 42.185 40.800 0.061 0.000 0.982 54 D HN 0.126 nan 8.370 nan 0.000 0.504 55 V N 1.335 121.321 119.914 0.119 0.000 2.888 55 V HA 0.393 4.514 4.120 0.003 0.000 0.309 55 V C -0.593 175.625 176.094 0.206 0.000 1.114 55 V CA -0.727 61.663 62.300 0.151 0.000 0.940 55 V CB 3.044 34.954 31.823 0.145 0.000 1.021 55 V HN -0.111 nan 8.190 nan 0.000 0.426 56 I N 4.542 125.263 120.570 0.252 0.000 2.436 56 I HA 0.526 4.698 4.170 0.003 0.000 0.289 56 I C -0.829 175.527 176.117 0.397 0.000 1.010 56 I CA -0.409 61.097 61.300 0.344 0.000 1.098 56 I CB 1.970 40.205 38.000 0.392 0.000 1.266 56 I HN 0.424 nan 8.210 nan 0.000 0.434 57 I N 6.296 127.121 120.570 0.425 0.000 2.377 57 I HA 0.382 4.553 4.170 0.003 0.000 0.293 57 I C -0.542 175.855 176.117 0.467 0.000 0.987 57 I CA -0.360 61.174 61.300 0.390 0.000 1.185 57 I CB 1.192 39.419 38.000 0.378 0.000 1.341 57 I HN 0.681 nan 8.210 nan 0.000 0.455 58 H N 3.719 123.025 119.070 0.393 0.000 2.990 58 H HA 0.562 5.119 4.556 0.002 0.000 0.343 58 H C -1.357 174.160 175.328 0.315 0.000 1.270 58 H CA -1.254 54.995 56.048 0.334 0.000 1.118 58 H CB 1.532 31.419 29.762 0.210 0.000 1.861 58 H HN 0.335 nan 8.280 nan 0.000 0.544 59 K N 2.338 122.904 120.400 0.278 0.000 2.752 59 K HA 0.286 4.607 4.320 0.003 0.000 0.199 59 K C -0.583 176.230 176.600 0.355 0.000 1.069 59 K CA -0.302 56.096 56.287 0.185 0.000 1.033 59 K CB 0.347 32.744 32.500 -0.173 0.000 1.229 59 K HN 0.718 nan 8.250 nan 0.000 0.572 60 L N 1.814 123.274 121.223 0.396 0.000 2.627 60 L HA -0.003 4.339 4.340 0.003 0.000 0.233 60 L C 1.592 178.432 176.870 -0.049 0.000 1.144 60 L CA 0.263 55.051 54.840 -0.087 0.000 0.892 60 L CB -0.051 41.674 42.059 -0.556 0.000 1.039 60 L HN 0.582 nan 8.230 nan 0.000 0.442 61 T N -0.114 114.463 114.554 0.038 0.000 2.592 61 T HA -0.266 4.086 4.350 0.003 0.000 0.267 61 T C 1.364 176.076 174.700 0.019 0.000 1.060 61 T CA 2.105 64.200 62.100 -0.008 0.000 1.167 61 T CB -0.146 68.649 68.868 -0.122 0.000 0.863 61 T HN 0.387 nan 8.240 nan 0.000 0.431 62 D N 0.282 120.728 120.400 0.077 0.000 2.183 62 D HA -0.000 4.642 4.640 0.003 0.000 0.203 62 D C 2.251 178.579 176.300 0.046 0.000 0.969 62 D CA 0.439 54.509 54.000 0.118 0.000 0.842 62 D CB -0.416 40.500 40.800 0.193 0.000 0.957 62 D HN 0.245 nan 8.370 nan 0.000 0.484 63 V N 1.288 121.192 119.914 -0.018 0.000 2.343 63 V HA -0.207 3.915 4.120 0.003 0.000 0.247 63 V C 2.509 178.545 176.094 -0.096 0.000 1.051 63 V CA 1.054 63.295 62.300 -0.099 0.000 1.036 63 V CB -0.345 31.296 31.823 -0.302 0.000 0.654 63 V HN 0.174 nan 8.190 nan 0.000 0.451 64 I N -0.459 120.050 120.570 -0.102 0.000 2.179 64 I HA -0.258 3.914 4.170 0.003 0.000 0.242 64 I C 2.366 178.465 176.117 -0.030 0.000 1.088 64 I CA 1.605 62.861 61.300 -0.072 0.000 1.357 64 I CB -0.341 37.618 38.000 -0.067 0.000 1.051 64 I HN 0.248 nan 8.210 nan 0.000 0.409 65 L N 0.185 121.404 121.223 -0.006 0.000 2.046 65 L HA -0.211 4.131 4.340 0.003 0.000 0.208 65 L C 2.652 179.526 176.870 0.007 0.000 1.077 65 L CA 1.395 56.242 54.840 0.011 0.000 0.747 65 L CB -0.592 41.491 42.059 0.040 0.000 0.896 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 E N 0.075 120.280 120.200 0.008 0.000 2.077 66 E HA -0.222 4.130 4.350 0.003 0.000 0.193 66 E C 2.276 178.873 176.600 -0.005 0.000 0.989 66 E CA 1.290 57.693 56.400 0.006 0.000 0.800 66 E CB -0.106 29.601 29.700 0.010 0.000 0.746 66 E HN 0.498 nan 8.360 nan 0.000 0.452 67 A N 1.862 124.671 122.820 -0.018 0.000 1.933 67 A HA -0.205 4.117 4.320 0.003 0.000 0.218 67 A C 1.695 179.273 177.584 -0.010 0.000 1.175 67 A CA 1.650 53.676 52.037 -0.018 0.000 0.628 67 A CB -0.340 18.643 19.000 -0.028 0.000 0.814 67 A HN 0.077 nan 8.150 nan 0.000 0.444 68 D N -0.368 120.027 120.400 -0.009 0.000 2.218 68 D HA -0.093 4.549 4.640 0.003 0.000 0.204 68 D C 1.353 177.651 176.300 -0.004 0.000 0.976 68 D CA 0.937 54.934 54.000 -0.006 0.000 0.853 68 D CB -0.109 40.687 40.800 -0.006 0.000 0.939 68 D HN 0.331 nan 8.370 nan 0.000 0.481 69 Q N 0.313 120.112 119.800 -0.002 0.000 2.222 69 Q HA 0.106 4.447 4.340 0.003 0.000 0.206 69 Q C -0.052 175.947 176.000 -0.001 0.000 0.877 69 Q CA -0.144 55.659 55.803 -0.000 0.000 0.958 69 Q CB 0.004 28.744 28.738 0.003 0.000 1.075 69 Q HN 0.235 nan 8.270 nan 0.000 0.483 70 N N 1.110 119.808 118.700 -0.003 0.000 2.776 70 N HA -0.199 4.543 4.740 0.003 0.000 0.250 70 N C -0.686 174.821 175.510 -0.005 0.000 1.112 70 N CA 0.831 53.878 53.050 -0.005 0.000 0.733 70 N CB -1.114 37.370 38.487 -0.005 0.000 1.097 70 N HN 0.388 nan 8.380 nan 0.000 0.558 71 D N 0.566 120.964 120.400 -0.003 0.000 2.382 71 D HA 0.166 4.808 4.640 0.003 0.000 0.259 71 D C 1.472 177.769 176.300 -0.005 0.000 1.224 71 D CA 0.633 54.632 54.000 -0.002 0.000 0.894 71 D CB 0.731 41.532 40.800 0.002 0.000 1.127 71 D HN 0.276 nan 8.370 nan 0.000 0.487 72 S N 3.099 118.796 115.700 -0.005 0.000 2.370 72 S HA -0.321 4.150 4.470 0.003 0.000 0.226 72 S C 1.681 176.277 174.600 -0.007 0.000 1.033 72 S CA 1.078 59.273 58.200 -0.009 0.000 1.011 72 S CB -0.333 62.862 63.200 -0.008 0.000 0.852 72 S HN 0.669 nan 8.310 nan 0.000 0.457 73 Q N 0.998 120.797 119.800 -0.001 0.000 2.084 73 Q HA -0.021 4.321 4.340 0.003 0.000 0.202 73 Q C 2.601 178.597 176.000 -0.006 0.000 0.978 73 Q CA 1.760 57.565 55.803 0.004 0.000 0.844 73 Q CB -0.318 28.429 28.738 0.014 0.000 0.898 73 Q HN 0.626 nan 8.270 nan 0.000 0.426 74 S N 0.797 116.489 115.700 -0.013 0.000 2.368 74 S HA -0.097 4.374 4.470 0.003 0.000 0.224 74 S C 1.943 176.520 174.600 -0.040 0.000 1.029 74 S CA 0.825 59.002 58.200 -0.039 0.000 0.988 74 S CB -0.236 62.944 63.200 -0.033 0.000 0.838 74 S HN 0.241 nan 8.310 nan 0.000 0.462 75 L N 1.500 122.711 121.223 -0.019 0.000 2.013 75 L HA -0.213 4.129 4.340 0.003 0.000 0.212 75 L C 2.608 179.491 176.870 0.022 0.000 1.073 75 L CA 1.486 56.324 54.840 -0.003 0.000 0.753 75 L CB -0.623 41.430 42.059 -0.010 0.000 0.890 75 L HN 0.366 nan 8.230 nan 0.000 0.432 76 E N -0.084 120.122 120.200 0.011 0.000 2.058 76 E HA -0.252 4.099 4.350 0.003 0.000 0.194 76 E C 2.324 178.957 176.600 0.055 0.000 0.997 76 E CA 1.296 57.716 56.400 0.034 0.000 0.801 76 E CB -0.234 29.476 29.700 0.016 0.000 0.746 76 E HN 0.468 nan 8.360 nan 0.000 0.450 77 L N 0.535 121.757 121.223 -0.002 0.000 2.017 77 L HA -0.186 4.155 4.340 0.003 0.000 0.208 77 L C 2.530 179.372 176.870 -0.046 0.000 1.073 77 L CA 0.836 55.645 54.840 -0.052 0.000 0.745 77 L CB -0.437 41.530 42.059 -0.153 0.000 0.894 77 L HN 0.059 nan 8.230 nan 0.000 0.432 78 V N -0.964 118.921 119.914 -0.048 0.000 2.358 78 V HA -0.301 3.820 4.120 0.003 0.000 0.246 78 V C 2.491 178.636 176.094 0.085 0.000 1.047 78 V CA 1.736 64.019 62.300 -0.029 0.000 1.035 78 V CB -0.840 30.954 31.823 -0.049 0.000 0.658 78 V HN 0.527 nan 8.190 nan 0.000 0.452 79 H N 0.703 119.780 119.070 0.013 0.000 2.319 79 H HA -0.205 4.352 4.556 0.002 0.000 0.299 79 H C 2.597 177.956 175.328 0.053 0.000 1.092 79 H CA 2.361 58.426 56.048 0.029 0.000 1.302 79 H CB 0.129 29.899 29.762 0.013 0.000 1.373 79 H HN 0.275 nan 8.280 nan 0.000 0.497 80 R N -0.612 119.951 120.500 0.105 0.000 2.073 80 R HA -0.165 4.176 4.340 0.003 0.000 0.234 80 R C 2.464 178.798 176.300 0.058 0.000 1.134 80 R CA 1.685 57.826 56.100 0.068 0.000 0.952 80 R CB -0.491 29.865 30.300 0.093 0.000 0.850 80 R HN 0.251 nan 8.270 nan 0.000 0.433 81 F N 1.523 121.428 119.950 -0.074 0.000 2.069 81 F HA -0.282 4.245 4.527 0.001 0.000 0.298 81 F C 2.520 178.305 175.800 -0.025 0.000 1.113 81 F CA 2.190 60.147 58.000 -0.071 0.000 1.214 81 F CB -0.445 38.451 39.000 -0.174 0.000 0.978 81 F HN 0.085 nan 8.300 nan 0.000 0.474 82 Q N 0.787 120.621 119.800 0.055 0.000 2.061 82 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 82 Q C 2.113 178.027 176.000 -0.143 0.000 0.984 82 Q CA 2.286 58.058 55.803 -0.051 0.000 0.846 82 Q CB -0.452 28.264 28.738 -0.037 0.000 0.902 82 Q HN 0.578 nan 8.270 nan 0.000 0.421 83 E N -1.234 118.845 120.200 -0.202 0.000 2.097 83 E HA -0.244 4.107 4.350 0.003 0.000 0.196 83 E C 1.797 178.349 176.600 -0.081 0.000 1.000 83 E CA 1.380 57.673 56.400 -0.179 0.000 0.804 83 E CB -0.321 29.265 29.700 -0.190 0.000 0.740 83 E HN 0.467 nan 8.360 nan 0.000 0.454 84 Y N 1.120 121.327 120.300 -0.155 0.000 2.163 84 Y HA -0.225 4.328 4.550 0.003 0.000 0.288 84 Y C 2.113 177.968 175.900 -0.076 0.000 1.136 84 Y CA 1.171 59.222 58.100 -0.083 0.000 1.147 84 Y CB -0.077 38.292 38.460 -0.151 0.000 0.987 84 Y HN -0.031 nan 8.280 nan 0.000 0.509 85 I N 0.785 121.255 120.570 -0.167 0.000 2.163 85 I HA -0.317 3.854 4.170 0.003 0.000 0.243 85 I C 1.937 177.948 176.117 -0.176 0.000 1.085 85 I CA 1.566 62.743 61.300 -0.206 0.000 1.347 85 I CB -1.432 36.412 38.000 -0.260 0.000 1.044 85 I HN 0.278 nan 8.210 nan 0.000 0.408 86 D N 0.782 121.085 120.400 -0.163 0.000 2.149 86 D HA -0.126 4.515 4.640 0.003 0.000 0.198 86 D C 2.177 178.352 176.300 -0.207 0.000 0.990 86 D CA 1.562 55.472 54.000 -0.149 0.000 0.839 86 D CB -0.105 40.620 40.800 -0.124 0.000 0.948 86 D HN 0.357 nan 8.370 nan 0.000 0.460 87 A N -0.173 122.468 122.820 -0.298 0.000 2.067 87 A HA -0.079 4.242 4.320 0.003 0.000 0.217 87 A C 0.632 177.736 177.584 -0.800 0.000 1.156 87 A CA 0.735 52.478 52.037 -0.489 0.000 0.683 87 A CB -0.110 18.587 19.000 -0.504 0.000 0.808 87 A HN 0.263 nan 8.150 nan 0.000 0.455 88 H N -0.664 118.182 119.070 -0.374 0.000 2.348 88 H HA 0.180 4.739 4.556 0.005 0.000 0.232 88 H C -2.075 173.137 175.328 -0.194 0.000 1.419 88 H CA -1.435 54.417 56.048 -0.328 0.000 1.416 88 H CB 0.628 30.070 29.762 -0.534 0.000 1.510 88 H HN 0.325 nan 8.280 nan 0.000 0.507 89 P HA -0.157 nan 4.420 nan 0.000 0.221 89 P C 0.785 178.080 177.300 -0.008 0.000 1.145 89 P CA 1.013 64.086 63.100 -0.045 0.000 0.795 89 P CB 0.470 32.136 31.700 -0.057 0.000 0.775 90 E N -0.424 119.779 120.200 0.006 0.000 2.338 90 E HA -0.040 4.311 4.350 0.003 0.000 0.197 90 E C 0.519 177.142 176.600 0.040 0.000 1.007 90 E CA 0.674 57.088 56.400 0.023 0.000 0.849 90 E CB -1.561 28.159 29.700 0.032 0.000 0.774 90 E HN 0.182 nan 8.360 nan 0.000 0.506 91 T N 1.886 116.470 114.554 0.050 0.000 2.749 91 T HA 0.343 4.695 4.350 0.003 0.000 0.295 91 T C 0.396 175.141 174.700 0.076 0.000 0.936 91 T CA -0.460 61.683 62.100 0.072 0.000 1.060 91 T CB 0.431 69.356 68.868 0.095 0.000 0.904 91 T HN 0.032 nan 8.240 nan 0.000 0.500 92 I N 3.701 124.323 120.570 0.087 0.000 2.471 92 I HA 0.172 4.344 4.170 0.003 0.000 0.286 92 I C 0.012 176.218 176.117 0.148 0.000 1.079 92 I CA -0.451 60.906 61.300 0.096 0.000 1.398 92 I CB 0.739 38.783 38.000 0.073 0.000 1.403 92 I HN 0.257 nan 8.210 nan 0.000 0.530 93 V N 8.077 128.094 119.914 0.172 0.000 2.350 93 V HA 0.310 4.432 4.120 0.003 0.000 0.276 93 V C 0.104 176.358 176.094 0.266 0.000 1.028 93 V CA -0.531 61.930 62.300 0.268 0.000 0.860 93 V CB 1.266 33.266 31.823 0.296 0.000 0.990 93 V HN 0.470 nan 8.190 nan 0.000 0.453 94 L N 5.323 126.715 121.223 0.281 0.000 2.297 94 L HA 0.570 4.911 4.340 0.003 0.000 0.277 94 L C -0.545 176.375 176.870 0.083 0.000 1.040 94 L CA -0.155 54.803 54.840 0.197 0.000 0.867 94 L CB 0.712 42.876 42.059 0.175 0.000 1.244 94 L HN 0.577 nan 8.230 nan 0.000 0.433 95 D N 3.243 123.666 120.400 0.039 0.000 2.423 95 D HA 0.440 5.081 4.640 0.003 0.000 0.235 95 D C -2.512 173.984 176.300 0.327 0.000 1.011 95 D CA -1.619 52.494 54.000 0.187 0.000 0.963 95 D CB 2.146 43.014 40.800 0.112 0.000 1.349 95 D HN 0.073 nan 8.370 nan 0.000 0.508 96 P HA 0.071 nan 4.420 nan 0.000 0.266 96 P C 1.184 178.606 177.300 0.205 0.000 1.195 96 P CA 0.005 63.234 63.100 0.216 0.000 0.768 96 P CB 0.749 32.526 31.700 0.128 0.000 0.838 97 L N 4.363 125.703 121.223 0.196 0.000 2.079 97 L HA -0.133 4.209 4.340 0.003 0.000 0.210 97 L C -0.627 176.291 176.870 0.080 0.000 1.081 97 L CA 1.963 56.883 54.840 0.133 0.000 0.752 97 L CB -2.018 40.101 42.059 0.101 0.000 0.896 97 L HN 0.414 nan 8.230 nan 0.000 0.433 98 P HA -0.172 nan 4.420 nan 0.000 0.216 98 P C 1.550 178.863 177.300 0.021 0.000 1.150 98 P CA 1.779 64.899 63.100 0.032 0.000 0.837 98 P CB 0.019 31.735 31.700 0.026 0.000 0.786 99 A N -0.360 122.480 122.820 0.033 0.000 1.877 99 A HA -0.182 4.140 4.320 0.003 0.000 0.216 99 A C 2.101 179.686 177.584 0.002 0.000 1.186 99 A CA 1.490 53.529 52.037 0.004 0.000 0.620 99 A CB -1.554 17.453 19.000 0.013 0.000 0.822 99 A HN 0.016 nan 8.150 nan 0.000 0.443 100 I N 0.070 120.669 120.570 0.047 0.000 2.163 100 I HA -0.235 3.936 4.170 0.003 0.000 0.243 100 I C 2.528 178.653 176.117 0.014 0.000 1.085 100 I CA 1.518 62.848 61.300 0.049 0.000 1.347 100 I CB -1.396 36.673 38.000 0.115 0.000 1.044 100 I HN 0.359 nan 8.210 nan 0.000 0.408 101 R N 0.293 120.800 120.500 0.012 0.000 2.127 101 R HA -0.171 4.170 4.340 0.003 0.000 0.238 101 R C 2.278 178.564 176.300 -0.022 0.000 1.134 101 R CA 2.034 58.132 56.100 -0.005 0.000 0.975 101 R CB -0.701 29.598 30.300 -0.001 0.000 0.865 101 R HN 0.599 nan 8.270 nan 0.000 0.447 102 T N -0.636 113.900 114.554 -0.029 0.000 2.803 102 T HA -0.107 4.245 4.350 0.003 0.000 0.269 102 T C 1.730 176.392 174.700 -0.063 0.000 1.052 102 T CA 1.059 63.130 62.100 -0.048 0.000 1.136 102 T CB -0.166 68.668 68.868 -0.057 0.000 0.864 102 T HN 0.189 nan 8.240 nan 0.000 0.467 103 L N 0.076 121.267 121.223 -0.054 0.000 2.592 103 L HA 0.377 4.718 4.340 0.003 0.000 0.227 103 L C 2.040 178.879 176.870 -0.053 0.000 1.127 103 L CA -0.021 54.785 54.840 -0.057 0.000 0.884 103 L CB -0.232 41.806 42.059 -0.036 0.000 1.065 103 L HN 0.251 nan 8.230 nan 0.000 0.457 104 L N -0.901 120.294 121.223 -0.046 0.000 2.341 104 L HA 0.057 4.398 4.340 0.003 0.000 0.214 104 L C 0.702 177.536 176.870 -0.061 0.000 1.115 104 L CA 0.755 55.575 54.840 -0.034 0.000 0.820 104 L CB 0.027 42.074 42.059 -0.020 0.000 0.944 104 L HN 0.244 nan 8.230 nan 0.000 0.452 105 D N -0.305 120.039 120.400 -0.094 0.000 2.492 105 D HA 0.143 4.785 4.640 0.003 0.000 0.248 105 D C 0.685 176.849 176.300 -0.226 0.000 1.101 105 D CA -0.421 53.504 54.000 -0.125 0.000 0.840 105 D CB 1.698 42.444 40.800 -0.090 0.000 1.209 105 D HN -0.046 nan 8.370 nan 0.000 0.524 106 R N 1.429 121.740 120.500 -0.314 0.000 2.073 106 R HA -0.129 4.212 4.340 0.003 0.000 0.234 106 R C 2.113 177.936 176.300 -0.795 0.000 1.134 106 R CA 1.303 57.007 56.100 -0.660 0.000 0.952 106 R CB -0.234 29.683 30.300 -0.639 0.000 0.850 106 R HN 0.381 nan 8.270 nan 0.000 0.433 107 S N 0.821 116.287 115.700 -0.390 0.000 2.356 107 S HA -0.163 4.308 4.470 0.003 0.000 0.223 107 S C 1.769 176.310 174.600 -0.098 0.000 1.032 107 S CA 1.382 59.490 58.200 -0.153 0.000 1.005 107 S CB 0.020 63.255 63.200 0.059 0.000 0.867 107 S HN 0.224 nan 8.310 nan 0.000 0.449 108 K N 0.943 121.283 120.400 -0.099 0.000 2.063 108 K HA -0.100 4.222 4.320 0.003 0.000 0.208 108 K C 2.646 179.193 176.600 -0.089 0.000 1.048 108 K CA 1.726 57.979 56.287 -0.056 0.000 0.928 108 K CB -0.394 32.074 32.500 -0.053 0.000 0.713 108 K HN 0.643 nan 8.250 nan 0.000 0.442 109 S N 0.361 115.954 115.700 -0.178 0.000 2.368 109 S HA -0.164 4.308 4.470 0.003 0.000 0.224 109 S C 1.993 176.543 174.600 -0.084 0.000 1.029 109 S CA 0.879 58.995 58.200 -0.141 0.000 0.988 109 S CB -0.574 62.526 63.200 -0.167 0.000 0.838 109 S HN 0.191 nan 8.310 nan 0.000 0.462 110 Y N 2.080 122.162 120.300 -0.363 0.000 2.293 110 Y HA 0.119 4.670 4.550 0.003 0.000 0.291 110 Y C 2.695 178.308 175.900 -0.479 0.000 1.137 110 Y CA 0.767 58.471 58.100 -0.659 0.000 1.202 110 Y CB -1.144 36.455 38.460 -1.435 0.000 0.990 110 Y HN 0.417 nan 8.280 nan 0.000 0.537 111 E N 0.439 120.628 120.200 -0.018 0.000 2.107 111 E HA -0.108 4.244 4.350 0.003 0.000 0.191 111 E C 2.034 178.705 176.600 0.117 0.000 0.982 111 E CA 0.911 57.478 56.400 0.278 0.000 0.809 111 E CB -0.479 29.414 29.700 0.322 0.000 0.756 111 E HN 0.432 nan 8.360 nan 0.000 0.459 112 L N 0.055 121.302 121.223 0.040 0.000 2.046 112 L HA -0.138 4.204 4.340 0.003 0.000 0.208 112 L C 2.477 179.355 176.870 0.014 0.000 1.077 112 L CA 1.094 55.941 54.840 0.011 0.000 0.747 112 L CB -0.409 41.636 42.059 -0.023 0.000 0.896 112 L HN 0.207 nan 8.230 nan 0.000 0.432 113 I N -0.634 119.942 120.570 0.011 0.000 2.226 113 I HA -0.293 3.878 4.170 0.003 0.000 0.245 113 I C 2.864 179.001 176.117 0.033 0.000 1.100 113 I CA 1.113 62.419 61.300 0.009 0.000 1.374 113 I CB -0.343 37.651 38.000 -0.010 0.000 1.057 113 I HN 0.238 nan 8.210 nan 0.000 0.413 114 R N 1.480 122.022 120.500 0.069 0.000 2.083 114 R HA -0.200 4.141 4.340 0.003 0.000 0.237 114 R C 2.267 178.619 176.300 0.087 0.000 1.137 114 R CA 1.659 57.825 56.100 0.110 0.000 0.951 114 R CB -0.050 30.388 30.300 0.230 0.000 0.851 114 R HN 0.286 nan 8.270 nan 0.000 0.434 115 K N 0.110 120.557 120.400 0.078 0.000 2.057 115 K HA -0.104 4.218 4.320 0.003 0.000 0.206 115 K C 2.154 178.796 176.600 0.069 0.000 1.050 115 K CA 1.594 57.915 56.287 0.057 0.000 0.935 115 K CB -0.154 32.361 32.500 0.025 0.000 0.715 115 K HN 0.223 nan 8.250 nan 0.000 0.439 116 I N 1.422 122.026 120.570 0.057 0.000 2.208 116 I HA -0.285 3.886 4.170 0.003 0.000 0.245 116 I C 2.130 178.323 176.117 0.126 0.000 1.097 116 I CA 1.456 62.811 61.300 0.091 0.000 1.363 116 I CB -0.249 37.782 38.000 0.051 0.000 1.051 116 I HN 0.215 nan 8.210 nan 0.000 0.413 117 E N 0.909 121.155 120.200 0.076 0.000 2.077 117 E HA -0.208 4.144 4.350 0.003 0.000 0.193 117 E C 2.361 179.001 176.600 0.066 0.000 0.989 117 E CA 1.234 57.667 56.400 0.055 0.000 0.800 117 E CB -0.230 29.489 29.700 0.032 0.000 0.746 117 E HN 0.526 nan 8.360 nan 0.000 0.452 118 A N 0.852 123.723 122.820 0.084 0.000 1.978 118 A HA -0.223 4.099 4.320 0.003 0.000 0.220 118 A C 2.016 179.674 177.584 0.123 0.000 1.170 118 A CA 1.368 53.456 52.037 0.084 0.000 0.636 118 A CB -0.639 18.410 19.000 0.081 0.000 0.810 118 A HN 0.394 nan 8.150 nan 0.000 0.448 119 Y N 0.005 120.306 120.300 0.001 0.000 2.263 119 Y HA -0.051 4.501 4.550 0.003 0.000 0.292 119 Y C 2.167 178.064 175.900 -0.005 0.000 1.130 119 Y CA 1.811 59.911 58.100 -0.001 0.000 1.179 119 Y CB -0.312 38.147 38.460 -0.001 0.000 0.998 119 Y HN 0.291 nan 8.280 nan 0.000 0.532 120 M N -0.257 119.331 119.600 -0.021 0.000 2.254 120 M HA -0.113 4.368 4.480 0.003 0.000 0.265 120 M C 0.753 176.994 176.300 -0.100 0.000 1.066 120 M CA 1.625 56.855 55.300 -0.116 0.000 1.123 120 M CB -0.170 32.407 32.600 -0.039 0.000 1.388 120 M HN 0.157 nan 8.290 nan 0.000 0.425 121 E N 2.299 122.471 120.200 -0.047 0.000 2.228 121 E HA -0.221 4.131 4.350 0.003 0.000 0.213 121 E C -0.758 175.818 176.600 -0.040 0.000 1.282 121 E CA -0.035 56.343 56.400 -0.036 0.000 0.707 121 E CB -0.781 28.894 29.700 -0.042 0.000 1.150 121 E HN 0.311 nan 8.360 nan 0.000 0.362 122 D N 0.714 121.092 120.400 -0.037 0.000 2.303 122 D HA 0.057 4.698 4.640 0.003 0.000 0.236 122 D C 0.612 176.899 176.300 -0.022 0.000 1.068 122 D CA -0.194 53.782 54.000 -0.040 0.000 0.830 122 D CB 0.961 41.724 40.800 -0.062 0.000 1.109 122 D HN 0.277 nan 8.370 nan 0.000 0.496 123 D N 2.728 123.120 120.400 -0.013 0.000 2.378 123 D HA -0.103 4.538 4.640 0.003 0.000 0.227 123 D C 1.058 177.370 176.300 0.019 0.000 1.012 123 D CA 0.488 54.490 54.000 0.003 0.000 0.905 123 D CB -0.087 40.715 40.800 0.004 0.000 0.895 123 D HN 0.303 nan 8.370 nan 0.000 0.532 124 R N -0.301 120.208 120.500 0.015 0.000 2.310 124 R HA 0.315 4.656 4.340 0.003 0.000 0.202 124 R C 0.168 176.539 176.300 0.117 0.000 0.933 124 R CA 0.167 56.311 56.100 0.072 0.000 1.054 124 R CB 0.255 30.582 30.300 0.046 0.000 0.985 124 R HN 0.274 nan 8.270 nan 0.000 0.489 125 I N -0.696 119.897 120.570 0.037 0.000 2.509 125 I HA 0.264 4.436 4.170 0.003 0.000 0.293 125 I C -0.681 175.453 176.117 0.028 0.000 1.020 125 I CA -0.956 60.364 61.300 0.034 0.000 1.088 125 I CB 2.271 40.256 38.000 -0.026 0.000 1.267 125 I HN -0.093 nan 8.210 nan 0.000 0.430 126 C N 3.318 122.634 119.300 0.028 0.000 2.712 126 C HA 0.615 5.076 4.460 0.003 0.000 0.308 126 C C -0.003 174.986 174.990 -0.002 0.000 1.201 126 C CA -0.321 58.705 59.018 0.014 0.000 1.554 126 C CB 1.915 29.664 27.740 0.015 0.000 2.117 126 C HN 0.788 nan 8.230 nan 0.000 0.480 127 S N 4.476 120.181 115.700 0.009 0.000 2.461 127 S HA 0.558 5.030 4.470 0.003 0.000 0.322 127 S C -2.591 172.022 174.600 0.022 0.000 1.063 127 S CA -0.884 57.321 58.200 0.008 0.000 1.120 127 S CB 0.458 63.693 63.200 0.058 0.000 0.968 127 S HN 0.651 nan 8.310 nan 0.000 0.467 128 P HA 0.212 nan 4.420 nan 0.000 0.265 128 P C -2.541 174.813 177.300 0.091 0.000 1.193 128 P CA -0.865 62.236 63.100 0.001 0.000 0.765 128 P CB -0.239 31.423 31.700 -0.063 0.000 0.823 129 P HA 0.048 nan 4.420 nan 0.000 0.265 129 P C -0.781 176.585 177.300 0.109 0.000 1.187 129 P CA 0.619 63.740 63.100 0.034 0.000 0.766 129 P CB 0.035 31.709 31.700 -0.044 0.000 0.820 130 F N 1.484 121.401 119.950 -0.056 0.000 2.686 130 F HA 0.819 5.348 4.527 0.003 0.000 0.311 130 F C -1.045 174.733 175.800 -0.038 0.000 1.128 130 F CA -1.364 56.618 58.000 -0.030 0.000 0.946 130 F CB 1.388 40.427 39.000 0.066 0.000 1.336 130 F HN 0.338 nan 8.300 nan 0.000 0.457 131 M N 0.118 119.683 119.600 -0.058 0.000 2.833 131 M HA 0.536 5.018 4.480 0.003 0.000 0.270 131 M C -2.157 174.168 176.300 0.043 0.000 1.209 131 M CA -0.682 54.532 55.300 -0.143 0.000 0.826 131 M CB 2.401 34.860 32.600 -0.235 0.000 1.657 131 M HN 0.825 nan 8.290 nan 0.000 0.492 132 E N 1.560 121.771 120.200 0.017 0.000 2.156 132 E HA 0.601 4.952 4.350 0.003 0.000 0.279 132 E C -1.759 174.828 176.600 -0.021 0.000 0.965 132 E CA -0.664 55.749 56.400 0.022 0.000 0.789 132 E CB 1.423 31.143 29.700 0.034 0.000 1.098 132 E HN 0.672 nan 8.360 nan 0.000 0.397 133 L N 4.481 125.693 121.223 -0.019 0.000 2.275 133 L HA 0.281 4.622 4.340 0.003 0.000 0.288 133 L C 1.211 178.080 176.870 -0.002 0.000 1.046 133 L CA -0.269 54.559 54.840 -0.020 0.000 0.805 133 L CB 1.390 43.439 42.059 -0.017 0.000 1.193 133 L HN 0.751 nan 8.230 nan 0.000 0.426 134 T N -2.696 111.855 114.554 -0.004 0.000 3.038 134 T HA 0.107 4.458 4.350 0.003 0.000 0.244 134 T C 0.860 175.564 174.700 0.006 0.000 1.016 134 T CA -0.122 61.979 62.100 0.001 0.000 1.098 134 T CB 0.288 69.154 68.868 -0.003 0.000 0.954 134 T HN 0.387 nan 8.240 nan 0.000 0.469 135 S N 3.473 119.177 115.700 0.006 0.000 2.610 135 S HA 0.601 5.073 4.470 0.003 0.000 0.273 135 S C 0.283 174.896 174.600 0.021 0.000 1.274 135 S CA -1.061 57.146 58.200 0.011 0.000 1.023 135 S CB 0.648 63.852 63.200 0.007 0.000 0.962 135 S HN 0.440 nan 8.310 nan 0.000 0.523 136 L N 0.244 121.482 121.223 0.025 0.000 2.483 136 L HA 0.248 4.590 4.340 0.003 0.000 0.276 136 L C 0.432 177.326 176.870 0.040 0.000 1.213 136 L CA -0.589 54.272 54.840 0.036 0.000 0.843 136 L CB -1.808 40.271 42.059 0.032 0.000 1.107 136 L HN 0.596 nan 8.230 nan 0.000 0.487 137 C N 2.004 121.338 119.300 0.056 0.000 2.665 137 C HA 0.571 5.033 4.460 0.003 0.000 0.416 137 C C 1.261 176.281 174.990 0.051 0.000 1.305 137 C CA 0.622 59.678 59.018 0.064 0.000 1.903 137 C CB -0.241 27.554 27.740 0.092 0.000 2.704 137 C HN 1.158 nan 8.230 nan 0.000 0.629 138 G N 1.203 110.032 108.800 0.049 0.000 2.588 138 G HA2 0.298 4.260 3.960 0.003 0.000 0.281 138 G HA3 0.298 4.260 3.960 0.003 0.000 0.281 138 G C -0.222 174.703 174.900 0.040 0.000 1.223 138 G CA -0.173 44.952 45.100 0.040 0.000 0.871 138 G HN 0.408 nan 8.290 nan 0.000 0.492 139 D N 0.030 120.449 120.400 0.031 0.000 2.263 139 D HA -0.005 4.637 4.640 0.003 0.000 0.208 139 D C 1.086 177.402 176.300 0.027 0.000 0.971 139 D CA 0.882 54.899 54.000 0.029 0.000 0.867 139 D CB 0.335 41.148 40.800 0.022 0.000 0.929 139 D HN 0.327 nan 8.370 nan 0.000 0.492 140 D N -0.942 119.471 120.400 0.021 0.000 2.379 140 D HA 0.040 4.681 4.640 0.003 0.000 0.208 140 D C 1.356 177.662 176.300 0.011 0.000 1.065 140 D CA 0.189 54.196 54.000 0.013 0.000 0.848 140 D CB 0.660 41.463 40.800 0.004 0.000 0.949 140 D HN 0.066 nan 8.370 nan 0.000 0.509 141 T N 1.085 115.653 114.554 0.024 0.000 2.684 141 T HA -0.152 4.200 4.350 0.003 0.000 0.267 141 T C 2.080 176.789 174.700 0.016 0.000 1.036 141 T CA 0.807 62.920 62.100 0.022 0.000 1.148 141 T CB 0.053 68.953 68.868 0.054 0.000 0.863 141 T HN 0.109 nan 8.240 nan 0.000 0.436 142 M N 1.024 120.653 119.600 0.048 0.000 2.080 142 M HA -0.061 4.420 4.480 0.003 0.000 0.260 142 M C 2.334 178.634 176.300 0.002 0.000 1.068 142 M CA 1.647 56.978 55.300 0.052 0.000 1.109 142 M CB -0.968 31.688 32.600 0.093 0.000 1.342 142 M HN 0.222 nan 8.290 nan 0.000 0.405 143 R N -0.409 120.091 120.500 0.000 0.000 2.115 143 R HA -0.111 4.231 4.340 0.003 0.000 0.230 143 R C 2.172 178.447 176.300 -0.042 0.000 1.111 143 R CA 0.820 56.910 56.100 -0.016 0.000 0.976 143 R CB -0.500 29.796 30.300 -0.007 0.000 0.870 143 R HN 0.203 nan 8.270 nan 0.000 0.445 144 L N 1.128 122.323 121.223 -0.047 0.000 2.017 144 L HA -0.146 4.196 4.340 0.003 0.000 0.208 144 L C 1.929 178.732 176.870 -0.112 0.000 1.073 144 L CA 1.659 56.456 54.840 -0.071 0.000 0.745 144 L CB -0.369 41.653 42.059 -0.063 0.000 0.894 144 L HN 0.118 nan 8.230 nan 0.000 0.432 145 L N -0.570 120.572 121.223 -0.136 0.000 2.012 145 L HA -0.254 4.088 4.340 0.003 0.000 0.210 145 L C 2.625 179.387 176.870 -0.181 0.000 1.073 145 L CA 1.909 56.620 54.840 -0.215 0.000 0.748 145 L CB -0.698 41.196 42.059 -0.274 0.000 0.891 145 L HN 0.441 nan 8.230 nan 0.000 0.431 146 E N 1.097 121.221 120.200 -0.127 0.000 2.085 146 E HA -0.289 4.062 4.350 0.003 0.000 0.194 146 E C 2.115 178.663 176.600 -0.088 0.000 0.994 146 E CA 1.749 58.092 56.400 -0.096 0.000 0.801 146 E CB 0.043 29.711 29.700 -0.054 0.000 0.743 146 E HN 0.524 nan 8.360 nan 0.000 0.453 147 K N -0.311 120.039 120.400 -0.083 0.000 2.365 147 K HA -0.036 4.286 4.320 0.003 0.000 0.199 147 K C 1.265 177.807 176.600 -0.097 0.000 1.045 147 K CA 1.251 57.493 56.287 -0.075 0.000 0.962 147 K CB 0.066 32.528 32.500 -0.063 0.000 0.759 147 K HN 0.021 nan 8.250 nan 0.000 0.469 148 N N 0.486 119.109 118.700 -0.128 0.000 2.270 148 N HA 0.042 4.783 4.740 0.003 0.000 0.198 148 N C 0.399 175.812 175.510 -0.162 0.000 1.117 148 N CA 0.802 53.755 53.050 -0.162 0.000 0.845 148 N CB 1.131 39.495 38.487 -0.204 0.000 0.980 148 N HN 0.559 nan 8.380 nan 0.000 0.486 149 G N 0.727 109.449 108.800 -0.130 0.000 2.159 149 G HA2 -0.223 3.738 3.960 0.003 0.000 0.256 149 G HA3 -0.223 3.738 3.960 0.003 0.000 0.256 149 G C -0.001 174.829 174.900 -0.117 0.000 0.977 149 G CA -0.323 44.715 45.100 -0.103 0.000 0.652 149 G HN 0.173 nan 8.290 nan 0.000 0.531 150 L N 1.888 123.004 121.223 -0.178 0.000 2.455 150 L HA 0.479 4.821 4.340 0.003 0.000 0.272 150 L C 1.247 177.995 176.870 -0.203 0.000 1.174 150 L CA 1.529 56.232 54.840 -0.230 0.000 0.869 150 L CB 0.167 41.970 42.059 -0.426 0.000 1.130 150 L HN 0.567 nan 8.230 nan 0.000 0.474 151 T N -0.035 114.450 114.554 -0.115 0.000 2.901 151 T HA 0.607 4.959 4.350 0.003 0.000 0.293 151 T C -0.333 174.349 174.700 -0.031 0.000 1.084 151 T CA -0.758 61.277 62.100 -0.108 0.000 1.008 151 T CB 1.356 70.229 68.868 0.009 0.000 1.170 151 T HN 0.055 nan 8.240 nan 0.000 0.509 152 F N 2.345 122.400 119.950 0.175 0.000 2.399 152 F HA 0.518 5.046 4.527 0.003 0.000 0.342 152 F C -1.599 174.223 175.800 0.037 0.000 1.106 152 F CA -1.929 56.104 58.000 0.055 0.000 1.196 152 F CB 0.189 39.191 39.000 0.003 0.000 1.163 152 F HN 0.418 nan 8.300 nan 0.000 0.547 153 P HA 0.378 nan 4.420 nan 0.000 0.281 153 P C -1.195 176.096 177.300 -0.014 0.000 1.249 153 P CA -0.348 62.648 63.100 -0.173 0.000 0.810 153 P CB 0.910 32.197 31.700 -0.688 0.000 1.008 154 F N -0.337 119.553 119.950 -0.099 0.000 2.603 154 F HA 0.709 5.237 4.527 0.002 0.000 0.317 154 F C -0.843 174.932 175.800 -0.041 0.000 1.066 154 F CA -1.612 56.376 58.000 -0.020 0.000 0.941 154 F CB 1.230 40.203 39.000 -0.044 0.000 1.291 154 F HN 0.181 nan 8.300 nan 0.000 0.472 155 I N 1.955 122.729 120.570 0.340 0.000 2.460 155 I HA 0.571 4.743 4.170 0.003 0.000 0.298 155 I C -1.162 175.123 176.117 0.281 0.000 0.989 155 I CA -0.474 60.970 61.300 0.240 0.000 1.173 155 I CB 1.046 39.233 38.000 0.310 0.000 1.338 155 I HN 0.851 nan 8.210 nan 0.000 0.456 156 C N 6.726 126.128 119.300 0.170 0.000 2.329 156 C HA 0.592 5.053 4.460 0.003 0.000 0.329 156 C C -0.296 174.732 174.990 0.064 0.000 1.275 156 C CA -0.652 58.456 59.018 0.150 0.000 1.726 156 C CB 0.562 28.373 27.740 0.118 0.000 2.291 156 C HN 0.702 nan 8.230 nan 0.000 0.514 157 K N 0.971 121.411 120.400 0.066 0.000 2.477 157 K HA 0.580 4.902 4.320 0.003 0.000 0.255 157 K C -0.206 176.391 176.600 -0.005 0.000 0.952 157 K CA -0.428 55.867 56.287 0.014 0.000 0.826 157 K CB 1.861 34.388 32.500 0.045 0.000 1.331 157 K HN 0.747 nan 8.250 nan 0.000 0.437 158 T N -1.076 113.452 114.554 -0.044 0.000 2.900 158 T HA 0.112 4.464 4.350 0.003 0.000 0.307 158 T C 1.041 175.702 174.700 -0.066 0.000 1.065 158 T CA -0.179 61.893 62.100 -0.047 0.000 1.105 158 T CB 0.803 69.633 68.868 -0.062 0.000 0.979 158 T HN 0.554 nan 8.240 nan 0.000 0.544 159 R N 0.853 121.320 120.500 -0.055 0.000 2.062 159 R HA 0.069 4.411 4.340 0.003 0.000 0.229 159 R C 0.642 176.886 176.300 -0.093 0.000 1.128 159 R CA 0.572 56.627 56.100 -0.075 0.000 0.960 159 R CB -0.491 29.781 30.300 -0.047 0.000 0.855 159 R HN 0.518 nan 8.270 nan 0.000 0.432 160 V N 1.687 121.560 119.914 -0.068 0.000 2.540 160 V HA -0.040 4.082 4.120 0.003 0.000 0.297 160 V C 1.069 177.111 176.094 -0.086 0.000 1.024 160 V CA 0.489 62.752 62.300 -0.062 0.000 1.105 160 V CB 1.171 32.972 31.823 -0.037 0.000 0.938 160 V HN 0.369 nan 8.190 nan 0.000 0.482 161 A N 4.004 126.782 122.820 -0.070 0.000 2.308 161 A HA 0.195 4.517 4.320 0.003 0.000 0.217 161 A C 0.686 178.264 177.584 -0.011 0.000 1.216 161 A CA 0.361 52.352 52.037 -0.078 0.000 0.864 161 A CB -0.150 18.799 19.000 -0.085 0.000 0.902 161 A HN 0.906 nan 8.150 nan 0.000 0.499 162 H N -2.110 116.893 119.070 -0.113 0.000 3.017 162 H HA 0.464 5.021 4.556 0.003 0.000 0.346 162 H C 0.260 175.568 175.328 -0.034 0.000 1.286 162 H CA 0.371 56.371 56.048 -0.079 0.000 1.120 162 H CB 1.547 31.306 29.762 -0.005 0.000 1.860 162 H HN 0.858 nan 8.280 nan 0.000 0.542 163 G N 0.942 109.456 108.800 -0.477 0.000 2.627 163 G HA2 -0.219 3.742 3.960 0.003 0.000 0.214 163 G HA3 -0.219 3.742 3.960 0.003 0.000 0.214 163 G C -0.692 174.210 174.900 0.003 0.000 1.331 163 G CA -0.269 44.739 45.100 -0.153 0.000 0.891 163 G HN 0.639 nan 8.290 nan 0.000 0.539 164 T N 1.853 116.441 114.554 0.056 0.000 2.905 164 T HA 0.335 4.686 4.350 0.003 0.000 0.299 164 T C 0.971 175.705 174.700 0.057 0.000 1.024 164 T CA 1.272 63.422 62.100 0.084 0.000 1.151 164 T CB 0.040 68.943 68.868 0.059 0.000 0.987 164 T HN 1.324 nan 8.240 nan 0.000 0.535 165 N N 0.777 119.524 118.700 0.078 0.000 2.780 165 N HA -0.168 4.574 4.740 0.003 0.000 0.248 165 N C 0.776 176.271 175.510 -0.024 0.000 1.102 165 N CA 1.137 54.207 53.050 0.033 0.000 0.697 165 N CB -1.509 36.989 38.487 0.018 0.000 1.028 165 N HN 0.824 nan 8.380 nan 0.000 0.554 166 S N -2.034 113.618 115.700 -0.080 0.000 2.666 166 S HA 0.163 4.634 4.470 0.003 0.000 0.239 166 S C 0.832 175.181 174.600 -0.418 0.000 1.031 166 S CA -0.366 57.673 58.200 -0.269 0.000 1.015 166 S CB 0.237 63.218 63.200 -0.365 0.000 0.981 166 S HN 0.454 nan 8.310 nan 0.000 0.547 167 H N 0.962 119.944 119.070 -0.147 0.000 2.705 167 H HA 0.346 4.903 4.556 0.002 0.000 0.269 167 H C -0.272 174.945 175.328 -0.185 0.000 0.998 167 H CA -0.073 55.847 56.048 -0.213 0.000 1.193 167 H CB 0.348 29.861 29.762 -0.415 0.000 1.485 167 H HN 0.425 nan 8.280 nan 0.000 0.521 168 E N 1.725 121.899 120.200 -0.044 0.000 2.259 168 E HA 0.290 4.642 4.350 0.003 0.000 0.281 168 E C 0.121 176.616 176.600 -0.176 0.000 1.037 168 E CA 0.156 56.506 56.400 -0.084 0.000 0.854 168 E CB 1.626 31.326 29.700 -0.000 0.000 1.051 168 E HN 0.275 nan 8.360 nan 0.000 0.409 169 M N 0.858 120.218 119.600 -0.399 0.000 2.667 169 M HA 0.706 5.187 4.480 0.003 0.000 0.286 169 M C -0.788 175.258 176.300 -0.423 0.000 1.270 169 M CA -0.992 54.031 55.300 -0.462 0.000 0.826 169 M CB 2.434 34.566 32.600 -0.780 0.000 1.743 169 M HN 0.469 nan 8.290 nan 0.000 0.460 170 A N 1.282 123.939 122.820 -0.270 0.000 2.539 170 A HA 0.904 5.225 4.320 0.003 0.000 0.296 170 A C -1.485 175.963 177.584 -0.226 0.000 1.073 170 A CA -0.667 51.138 52.037 -0.386 0.000 0.700 170 A CB 1.394 19.994 19.000 -0.668 0.000 1.296 170 A HN 0.792 nan 8.150 nan 0.000 0.405 171 I N 1.617 121.999 120.570 -0.313 0.000 2.389 171 I HA 0.451 4.622 4.170 0.003 0.000 0.288 171 I C -0.802 174.867 176.117 -0.746 0.000 0.999 171 I CA -0.935 60.062 61.300 -0.506 0.000 1.129 171 I CB 1.831 39.456 38.000 -0.624 0.000 1.288 171 I HN 0.281 nan 8.210 nan 0.000 0.444 172 V N 6.358 125.722 119.914 -0.916 0.000 2.435 172 V HA 0.304 4.426 4.120 0.003 0.000 0.290 172 V C -0.072 175.508 176.094 -0.857 0.000 1.030 172 V CA -0.055 61.766 62.300 -0.799 0.000 0.881 172 V CB 1.571 32.845 31.823 -0.914 0.000 0.983 172 V HN 0.618 nan 8.190 nan 0.000 0.445 173 F N 2.651 122.348 119.950 -0.423 0.000 2.724 173 F HA 0.284 4.813 4.527 0.003 0.000 0.306 173 F C 0.856 176.249 175.800 -0.678 0.000 1.100 173 F CA -0.308 57.460 58.000 -0.387 0.000 1.255 173 F CB 0.472 39.261 39.000 -0.352 0.000 1.072 173 F HN 0.740 nan 8.300 nan 0.000 0.589 174 N N -2.300 115.870 118.700 -0.883 0.000 3.116 174 N HA 0.089 4.830 4.740 0.003 0.000 0.244 174 N C 0.104 175.025 175.510 -0.983 0.000 1.485 174 N CA -0.772 51.503 53.050 -1.292 0.000 0.884 174 N CB 0.509 38.688 38.487 -0.514 0.000 1.415 174 N HN -0.108 nan 8.380 nan 0.000 0.524 175 Q N -0.648 118.781 119.800 -0.617 0.000 2.135 175 Q HA -0.163 4.178 4.340 0.003 0.000 0.204 175 Q C 0.562 176.540 176.000 -0.036 0.000 0.981 175 Q CA 1.628 57.385 55.803 -0.077 0.000 0.856 175 Q CB -0.002 28.765 28.738 0.047 0.000 0.902 175 Q HN 0.605 nan 8.270 nan 0.000 0.425 176 E N -0.703 119.443 120.200 -0.089 0.000 2.204 176 E HA -0.126 4.226 4.350 0.003 0.000 0.195 176 E C 1.701 178.290 176.600 -0.018 0.000 0.990 176 E CA 1.069 57.447 56.400 -0.037 0.000 0.821 176 E CB -0.173 29.500 29.700 -0.046 0.000 0.750 176 E HN 0.533 nan 8.360 nan 0.000 0.477 177 G N 0.717 109.481 108.800 -0.061 0.000 2.848 177 G HA2 -0.087 3.875 3.960 0.003 0.000 0.208 177 G HA3 -0.087 3.875 3.960 0.003 0.000 0.208 177 G C 1.233 176.156 174.900 0.037 0.000 1.152 177 G CA -0.210 44.873 45.100 -0.028 0.000 0.789 177 G HN 0.160 nan 8.290 nan 0.000 0.531 178 L N 1.248 122.524 121.223 0.090 0.000 2.713 178 L HA 0.068 4.410 4.340 0.003 0.000 0.245 178 L C 1.921 178.877 176.870 0.143 0.000 1.169 178 L CA 0.063 55.001 54.840 0.164 0.000 0.962 178 L CB -0.404 41.782 42.059 0.213 0.000 1.161 178 L HN 0.392 nan 8.230 nan 0.000 0.427 179 N N -0.518 118.262 118.700 0.132 0.000 2.409 179 N HA 0.037 4.779 4.740 0.003 0.000 0.174 179 N C 1.086 176.702 175.510 0.176 0.000 1.037 179 N CA 0.339 53.468 53.050 0.131 0.000 0.898 179 N CB 0.121 38.674 38.487 0.110 0.000 1.010 179 N HN 0.180 nan 8.380 nan 0.000 0.445 184 P HA 0.464 nan 4.420 nan 0.000 0.271 184 P C -0.805 176.511 177.300 0.027 0.000 1.218 184 P CA -0.053 63.059 63.100 0.021 0.000 0.780 184 P CB 0.468 32.174 31.700 0.010 0.000 0.901 185 C N -0.742 118.575 119.300 0.028 0.000 3.292 185 C HA 0.503 4.965 4.460 0.003 0.000 0.338 185 C C -0.513 174.498 174.990 0.035 0.000 1.323 185 C CA -0.962 58.075 59.018 0.032 0.000 1.232 185 C CB 0.989 28.763 27.740 0.057 0.000 1.517 185 C HN 0.512 nan 8.230 nan 0.000 0.470 186 V N 2.243 122.183 119.914 0.044 0.000 2.567 186 V HA 0.732 4.853 4.120 0.003 0.000 0.289 186 V C 0.170 176.332 176.094 0.114 0.000 1.049 186 V CA 0.336 62.688 62.300 0.087 0.000 0.969 186 V CB 1.566 33.444 31.823 0.092 0.000 0.995 186 V HN 1.638 nan 8.190 nan 0.000 0.471 187 V N 4.331 124.298 119.914 0.087 0.000 2.628 187 V HA 0.730 4.852 4.120 0.003 0.000 0.306 187 V C -0.695 175.454 176.094 0.092 0.000 1.045 187 V CA -0.596 61.726 62.300 0.036 0.000 0.905 187 V CB 1.484 33.105 31.823 -0.336 0.000 0.997 187 V HN 0.977 nan 8.190 nan 0.000 0.436 188 Q N 2.690 122.583 119.800 0.155 0.000 2.289 188 Q HA 0.428 4.769 4.340 0.003 0.000 0.270 188 Q C -1.167 174.931 176.000 0.163 0.000 1.038 188 Q CA -0.761 55.132 55.803 0.150 0.000 0.812 188 Q CB 2.063 30.869 28.738 0.112 0.000 1.300 188 Q HN 0.901 nan 8.270 nan 0.000 0.427 189 N N 2.509 121.278 118.700 0.114 0.000 2.412 189 N HA 0.018 4.759 4.740 0.003 0.000 0.254 189 N C -0.914 174.693 175.510 0.161 0.000 1.232 189 N CA 0.462 53.607 53.050 0.157 0.000 0.880 189 N CB 0.176 38.718 38.487 0.092 0.000 1.076 189 N HN 0.447 nan 8.380 nan 0.000 0.458 190 F N 3.428 123.429 119.950 0.085 0.000 2.456 190 F HA 0.281 4.809 4.527 0.003 0.000 0.358 190 F C -0.080 175.783 175.800 0.105 0.000 1.095 190 F CA -0.506 57.543 58.000 0.081 0.000 1.216 190 F CB 0.432 39.453 39.000 0.035 0.000 1.125 190 F HN 0.261 nan 8.300 nan 0.000 0.549 191 I N 5.971 126.317 120.570 -0.373 0.000 2.355 191 I HA 0.175 4.346 4.170 0.003 0.000 0.288 191 I C -0.314 175.759 176.117 -0.073 0.000 0.999 191 I CA -0.790 60.437 61.300 -0.122 0.000 1.163 191 I CB 1.038 38.956 38.000 -0.137 0.000 1.316 191 I HN 0.595 nan 8.210 nan 0.000 0.454 192 N N 6.551 125.378 118.700 0.212 0.000 2.454 192 N HA 0.087 4.829 4.740 0.003 0.000 0.260 192 N C 0.370 175.994 175.510 0.191 0.000 1.218 192 N CA 0.160 53.365 53.050 0.258 0.000 0.904 192 N CB 0.433 39.057 38.487 0.228 0.000 1.065 192 N HN 0.621 nan 8.380 nan 0.000 0.462 193 H N 1.175 120.259 119.070 0.023 0.000 3.192 193 H HA 0.181 4.738 4.556 0.003 0.000 0.247 193 H C -0.537 174.830 175.328 0.065 0.000 1.203 193 H CA -0.528 55.542 56.048 0.036 0.000 0.973 193 H CB -0.403 29.352 29.762 -0.011 0.000 2.500 193 H HN 0.546 nan 8.280 nan 0.000 0.678 194 N N 1.819 120.402 118.700 -0.195 0.000 2.708 194 N HA -0.217 4.525 4.740 0.003 0.000 0.249 194 N C 0.858 176.209 175.510 -0.264 0.000 1.097 194 N CA 1.224 54.123 53.050 -0.252 0.000 0.710 194 N CB -1.504 36.799 38.487 -0.307 0.000 1.032 194 N HN 0.867 nan 8.380 nan 0.000 0.551 195 A N -2.739 119.803 122.820 -0.464 0.000 2.872 195 A HA -0.222 4.099 4.320 0.003 0.000 0.273 195 A C 0.138 177.648 177.584 -0.123 0.000 1.442 195 A CA 1.237 53.078 52.037 -0.328 0.000 0.801 195 A CB -1.704 17.159 19.000 -0.228 0.000 1.031 195 A HN 0.496 nan 8.150 nan 0.000 0.582 196 V N -0.130 119.771 119.914 -0.021 0.000 2.483 196 V HA 0.641 4.763 4.120 0.003 0.000 0.297 196 V C -0.061 175.945 176.094 -0.146 0.000 1.027 196 V CA -0.288 61.961 62.300 -0.085 0.000 0.855 196 V CB 1.607 33.370 31.823 -0.101 0.000 0.995 196 V HN 0.805 nan 8.190 nan 0.000 0.424 197 L N 5.666 126.743 121.223 -0.244 0.000 2.295 197 L HA 0.614 4.955 4.340 0.003 0.000 0.285 197 L C -1.202 175.394 176.870 -0.457 0.000 1.035 197 L CA -0.024 54.673 54.840 -0.238 0.000 0.806 197 L CB 1.094 43.092 42.059 -0.102 0.000 1.214 197 L HN 0.567 nan 8.230 nan 0.000 0.426 198 Y N 4.425 124.700 120.300 -0.042 0.000 2.593 198 Y HA 0.396 4.948 4.550 0.002 0.000 0.331 198 Y C 0.064 175.884 175.900 -0.133 0.000 0.986 198 Y CA -0.656 57.408 58.100 -0.059 0.000 1.262 198 Y CB 0.661 39.092 38.460 -0.047 0.000 1.098 198 Y HN 0.394 nan 8.280 nan 0.000 0.506 199 K N 3.113 123.453 120.400 -0.101 0.000 2.338 199 K HA 0.300 4.621 4.320 0.003 0.000 0.290 199 K C -0.649 175.718 176.600 -0.387 0.000 1.069 199 K CA -0.372 55.697 56.287 -0.364 0.000 0.941 199 K CB 0.927 33.071 32.500 -0.594 0.000 1.023 199 K HN 0.318 nan 8.250 nan 0.000 0.477 200 V N 5.535 125.237 119.914 -0.354 0.000 2.368 200 V HA 0.166 4.288 4.120 0.003 0.000 0.266 200 V C -0.379 175.497 176.094 -0.364 0.000 1.045 200 V CA -0.449 61.704 62.300 -0.244 0.000 0.899 200 V CB -0.233 31.442 31.823 -0.245 0.000 1.006 200 V HN 0.478 nan 8.190 nan 0.000 0.470 201 F N 4.365 124.288 119.950 -0.046 0.000 2.371 201 F HA 0.469 4.998 4.527 0.003 0.000 0.363 201 F C 0.265 176.083 175.800 0.030 0.000 1.122 201 F CA -0.502 57.434 58.000 -0.107 0.000 1.129 201 F CB 1.486 40.469 39.000 -0.028 0.000 1.173 201 F HN 0.188 nan 8.300 nan 0.000 0.489 202 V N 4.768 124.683 119.914 0.002 0.000 2.427 202 V HA 0.422 4.543 4.120 0.003 0.000 0.286 202 V C -0.240 175.897 176.094 0.071 0.000 1.034 202 V CA -0.737 61.496 62.300 -0.112 0.000 0.893 202 V CB 1.732 33.089 31.823 -0.778 0.000 0.982 202 V HN 0.401 nan 8.190 nan 0.000 0.452 203 V N 5.029 124.974 119.914 0.052 0.000 2.315 203 V HA 0.652 4.774 4.120 0.003 0.000 0.265 203 V C 0.966 176.925 176.094 -0.225 0.000 1.019 203 V CA 0.455 62.715 62.300 -0.067 0.000 0.824 203 V CB -0.039 31.737 31.823 -0.079 0.000 1.072 203 V HN 1.240 nan 8.190 nan 0.000 0.448 204 G N 4.448 113.022 108.800 -0.376 0.000 2.602 204 G HA2 -0.348 3.614 3.960 0.003 0.000 0.310 204 G HA3 -0.348 3.614 3.960 0.003 0.000 0.310 204 G C 0.674 175.522 174.900 -0.087 0.000 1.183 204 G CA 0.884 45.674 45.100 -0.516 0.000 0.979 204 G HN 0.597 nan 8.290 nan 0.000 0.545 205 E N 1.512 121.724 120.200 0.019 0.000 2.478 205 E HA 0.328 4.680 4.350 0.003 0.000 0.198 205 E C 1.357 177.990 176.600 0.054 0.000 1.046 205 E CA 1.017 57.462 56.400 0.076 0.000 0.870 205 E CB 0.116 29.895 29.700 0.132 0.000 0.818 205 E HN 0.806 nan 8.360 nan 0.000 0.527 206 S N -0.479 115.240 115.700 0.032 0.000 2.568 206 S HA 0.683 5.154 4.470 0.003 0.000 0.293 206 S C -0.759 173.882 174.600 0.068 0.000 1.089 206 S CA -1.108 57.089 58.200 -0.006 0.000 0.945 206 S CB 1.146 64.320 63.200 -0.043 0.000 1.077 206 S HN 0.200 nan 8.310 nan 0.000 0.485 207 Y N -1.553 118.756 120.300 0.014 0.000 2.609 207 Y HA 0.865 5.416 4.550 0.002 0.000 0.342 207 Y C -0.928 175.016 175.900 0.074 0.000 1.058 207 Y CA -1.033 57.087 58.100 0.033 0.000 1.055 207 Y CB 1.291 39.737 38.460 -0.023 0.000 1.292 207 Y HN 0.627 nan 8.280 nan 0.000 0.476 208 T N 2.113 116.857 114.554 0.317 0.000 2.886 208 T HA 0.531 4.882 4.350 0.003 0.000 0.292 208 T C -1.237 173.676 174.700 0.355 0.000 1.012 208 T CA -0.714 61.539 62.100 0.256 0.000 0.982 208 T CB 1.662 70.671 68.868 0.235 0.000 1.018 208 T HN 0.607 nan 8.240 nan 0.000 0.451 209 V N 3.541 123.630 119.914 0.292 0.000 2.407 209 V HA 0.490 4.612 4.120 0.003 0.000 0.278 209 V C -0.212 176.014 176.094 0.220 0.000 1.037 209 V CA -0.596 61.847 62.300 0.239 0.000 0.900 209 V CB 1.453 33.413 31.823 0.228 0.000 0.983 209 V HN 0.697 nan 8.190 nan 0.000 0.459 210 V N 5.367 125.402 119.914 0.201 0.000 2.444 210 V HA 0.348 4.469 4.120 0.003 0.000 0.294 210 V C -0.011 176.145 176.094 0.102 0.000 1.022 210 V CA -0.700 61.716 62.300 0.193 0.000 0.850 210 V CB 1.656 33.675 31.823 0.327 0.000 0.992 210 V HN 0.912 nan 8.190 nan 0.000 0.426 211 Q N 4.706 124.551 119.800 0.074 0.000 2.314 211 Q HA 0.475 4.817 4.340 0.003 0.000 0.258 211 Q C -0.472 175.504 176.000 -0.040 0.000 0.954 211 Q CA -0.180 55.593 55.803 -0.051 0.000 0.890 211 Q CB 1.136 29.848 28.738 -0.044 0.000 1.210 211 Q HN 0.499 nan 8.270 nan 0.000 0.410 212 R N 2.135 122.578 120.500 -0.095 0.000 2.837 212 R HA 0.525 4.866 4.340 0.003 0.000 0.271 212 R C -2.630 173.639 176.300 -0.052 0.000 0.993 212 R CA -2.424 53.651 56.100 -0.041 0.000 0.931 212 R CB 0.827 31.119 30.300 -0.012 0.000 1.206 212 R HN 0.441 nan 8.270 nan 0.000 0.474 213 P HA 0.097 nan 4.420 nan 0.000 0.269 213 P C -0.547 176.754 177.300 0.002 0.000 1.217 213 P CA 0.153 63.244 63.100 -0.015 0.000 0.783 213 P CB 0.676 32.375 31.700 -0.001 0.000 0.898 214 S N 0.291 115.995 115.700 0.007 0.000 2.588 214 S HA 0.409 4.880 4.470 0.003 0.000 0.269 214 S C -1.131 173.493 174.600 0.040 0.000 1.157 214 S CA -0.767 57.480 58.200 0.078 0.000 0.824 214 S CB 0.361 63.688 63.200 0.212 0.000 1.126 214 S HN 0.227 nan 8.310 nan 0.000 0.464 215 L N 3.438 124.734 121.223 0.122 0.000 2.525 215 L HA 0.170 4.512 4.340 0.003 0.000 0.278 215 L C 0.940 177.824 176.870 0.023 0.000 1.218 215 L CA 0.051 54.971 54.840 0.135 0.000 0.878 215 L CB 0.048 42.348 42.059 0.401 0.000 1.127 215 L HN 0.695 nan 8.230 nan 0.000 0.492 216 K N 2.611 122.949 120.400 -0.104 0.000 2.156 216 K HA 0.143 4.465 4.320 0.003 0.000 0.242 216 K C -0.244 176.170 176.600 -0.309 0.000 1.033 216 K CA -0.777 55.329 56.287 -0.302 0.000 0.878 216 K CB 0.363 32.606 32.500 -0.428 0.000 1.057 216 K HN 0.380 nan 8.250 nan 0.000 0.505 217 N N 0.053 118.560 118.700 -0.322 0.000 2.482 217 N HA 0.226 4.968 4.740 0.003 0.000 0.260 217 N C -0.808 174.416 175.510 -0.476 0.000 1.236 217 N CA 0.057 53.006 53.050 -0.169 0.000 0.938 217 N CB 0.104 38.528 38.487 -0.105 0.000 1.128 217 N HN 0.372 nan 8.380 nan 0.000 0.448 224 D N 2.485 122.810 120.400 -0.126 0.000 2.336 224 D HA 0.017 4.659 4.640 0.003 0.000 0.229 224 D C 0.874 177.089 176.300 -0.142 0.000 1.061 224 D CA -0.017 53.911 54.000 -0.119 0.000 0.875 224 D CB 0.293 41.041 40.800 -0.087 0.000 0.904 224 D HN 0.650 nan 8.370 nan 0.000 0.525 225 R N 0.150 120.519 120.500 -0.219 0.000 2.582 225 R HA 0.265 4.606 4.340 0.003 0.000 0.271 225 R C -0.059 176.129 176.300 -0.187 0.000 1.078 225 R CA -0.533 55.411 56.100 -0.261 0.000 1.127 225 R CB 0.614 30.638 30.300 -0.460 0.000 1.038 225 R HN -0.025 nan 8.270 nan 0.000 0.500 226 E N 1.445 121.573 120.200 -0.121 0.000 2.442 226 E HA -0.000 4.351 4.350 0.003 0.000 0.262 226 E C -0.289 176.310 176.600 -0.002 0.000 1.004 226 E CA 0.148 56.529 56.400 -0.032 0.000 0.928 226 E CB 0.667 30.373 29.700 0.009 0.000 0.937 226 E HN 0.523 nan 8.360 nan 0.000 0.446 227 S N 1.884 117.610 115.700 0.043 0.000 2.558 227 S HA 0.035 4.507 4.470 0.003 0.000 0.288 227 S C 0.400 174.962 174.600 -0.063 0.000 1.318 227 S CA -0.118 58.062 58.200 -0.033 0.000 1.056 227 S CB 0.223 63.297 63.200 -0.211 0.000 0.853 227 S HN 0.291 nan 8.310 nan 0.000 0.505 228 I N 2.863 123.365 120.570 -0.113 0.000 2.353 228 I HA 0.351 4.522 4.170 0.003 0.000 0.293 228 I C -0.816 175.176 176.117 -0.209 0.000 0.992 228 I CA -0.211 61.078 61.300 -0.018 0.000 1.268 228 I CB 0.675 38.726 38.000 0.084 0.000 1.387 228 I HN 0.446 nan 8.210 nan 0.000 0.478 229 F N 6.895 126.949 119.950 0.174 0.000 2.482 229 F HA 0.590 5.118 4.527 0.002 0.000 0.331 229 F C -0.159 175.787 175.800 0.244 0.000 1.115 229 F CA -0.657 57.425 58.000 0.136 0.000 0.955 229 F CB 1.481 40.516 39.000 0.058 0.000 1.136 229 F HN 0.275 nan 8.300 nan 0.000 0.452 230 F N 0.687 120.758 119.950 0.202 0.000 2.662 230 F HA 0.521 5.050 4.527 0.003 0.000 0.312 230 F C -1.649 174.240 175.800 0.149 0.000 1.113 230 F CA -1.177 56.918 58.000 0.158 0.000 0.951 230 F CB 1.461 40.539 39.000 0.130 0.000 1.344 230 F HN 0.333 nan 8.300 nan 0.000 0.462 231 N N 0.830 119.674 118.700 0.238 0.000 2.408 231 N HA 0.170 4.912 4.740 0.003 0.000 0.280 231 N C 0.564 176.234 175.510 0.266 0.000 1.002 231 N CA 0.275 53.398 53.050 0.122 0.000 0.907 231 N CB 2.126 40.709 38.487 0.160 0.000 1.161 231 N HN 0.895 nan 8.380 nan 0.000 0.488 232 S N 2.986 118.781 115.700 0.158 0.000 2.469 232 S HA -0.121 4.351 4.470 0.003 0.000 0.238 232 S C 1.298 176.010 174.600 0.187 0.000 0.998 232 S CA 0.671 59.044 58.200 0.288 0.000 0.957 232 S CB -0.445 62.886 63.200 0.218 0.000 0.764 232 S HN 0.620 nan 8.310 nan 0.000 0.514 233 H N 2.284 121.426 119.070 0.119 0.000 2.426 233 H HA -0.018 4.539 4.556 0.002 0.000 0.298 233 H C 1.320 176.686 175.328 0.064 0.000 1.107 233 H CA 1.566 57.617 56.048 0.005 0.000 1.298 233 H CB -0.514 29.184 29.762 -0.108 0.000 1.377 233 H HN 0.690 nan 8.280 nan 0.000 0.519 234 N N -0.260 118.581 118.700 0.236 0.000 2.336 234 N HA 0.014 4.755 4.740 0.003 0.000 0.189 234 N C 1.249 176.845 175.510 0.143 0.000 1.113 234 N CA -0.076 53.079 53.050 0.174 0.000 0.858 234 N CB 0.859 39.454 38.487 0.179 0.000 0.970 234 N HN -0.003 nan 8.380 nan 0.000 0.471 235 V N -1.079 118.932 119.914 0.162 0.000 2.908 235 V HA 0.119 4.240 4.120 0.003 0.000 0.240 235 V C 0.975 177.116 176.094 0.079 0.000 1.117 235 V CA 0.898 63.261 62.300 0.105 0.000 1.133 235 V CB 0.858 32.751 31.823 0.116 0.000 0.857 235 V HN 0.011 nan 8.190 nan 0.000 0.478 236 S N -0.231 115.528 115.700 0.099 0.000 2.941 236 S HA 0.297 4.768 4.470 0.003 0.000 0.251 236 S C 0.168 174.814 174.600 0.076 0.000 1.029 236 S CA -0.471 57.772 58.200 0.073 0.000 1.062 236 S CB 0.225 63.466 63.200 0.069 0.000 0.977 236 S HN 0.244 nan 8.310 nan 0.000 0.552 237 K N 1.927 122.376 120.400 0.082 0.000 2.090 237 K HA 0.316 4.638 4.320 0.003 0.000 0.250 237 K C -1.971 174.664 176.600 0.057 0.000 1.004 237 K CA -2.151 54.183 56.287 0.078 0.000 0.919 237 K CB 0.116 32.662 32.500 0.078 0.000 1.045 237 K HN -0.158 nan 8.250 nan 0.000 0.471 238 P HA -0.185 nan 4.420 nan 0.000 0.216 238 P C 0.448 177.767 177.300 0.031 0.000 1.157 238 P CA 1.588 64.713 63.100 0.043 0.000 0.880 238 P CB 0.344 32.067 31.700 0.038 0.000 0.791 239 E N -1.183 119.035 120.200 0.030 0.000 2.474 239 E HA 0.118 4.470 4.350 0.003 0.000 0.195 239 E C 0.315 176.929 176.600 0.024 0.000 1.039 239 E CA 0.129 56.543 56.400 0.023 0.000 0.881 239 E CB -0.406 29.305 29.700 0.019 0.000 0.970 239 E HN 0.138 nan 8.360 nan 0.000 0.486 240 S N 1.378 117.097 115.700 0.032 0.000 2.563 240 S HA 0.117 4.588 4.470 0.003 0.000 0.294 240 S C 0.271 174.883 174.600 0.021 0.000 1.279 240 S CA 0.268 58.489 58.200 0.034 0.000 1.069 240 S CB 0.342 63.569 63.200 0.046 0.000 0.828 240 S HN 0.132 nan 8.310 nan 0.000 0.497 241 S N 2.231 117.942 115.700 0.019 0.000 2.626 241 S HA 0.633 5.105 4.470 0.003 0.000 0.275 241 S C -0.847 173.759 174.600 0.010 0.000 1.175 241 S CA -0.326 57.878 58.200 0.008 0.000 0.982 241 S CB 0.845 64.048 63.200 0.005 0.000 1.093 241 S HN 0.989 nan 8.310 nan 0.000 0.472 242 S N 2.511 118.211 115.700 0.000 0.000 2.595 242 S HA 0.412 4.884 4.470 0.003 0.000 0.270 242 S C 0.966 175.558 174.600 -0.014 0.000 1.145 242 S CA -0.188 58.014 58.200 0.004 0.000 0.825 242 S CB 0.479 63.691 63.200 0.020 0.000 1.107 242 S HN 1.683 nan 8.310 nan 0.000 0.461 243 V N 0.519 120.427 119.914 -0.010 0.000 2.720 243 V HA 0.013 4.134 4.120 0.003 0.000 0.256 243 V C 1.970 178.040 176.094 -0.040 0.000 1.082 243 V CA 1.614 63.898 62.300 -0.027 0.000 1.101 243 V CB -1.365 30.449 31.823 -0.016 0.000 0.693 243 V HN 0.759 nan 8.190 nan 0.000 0.479 244 L N 1.472 122.682 121.223 -0.023 0.000 2.275 244 L HA -0.046 4.296 4.340 0.003 0.000 0.215 244 L C 2.406 179.234 176.870 -0.071 0.000 1.119 244 L CA 1.856 56.678 54.840 -0.030 0.000 0.790 244 L CB -0.619 41.400 42.059 -0.068 0.000 0.919 244 L HN 0.719 nan 8.230 nan 0.000 0.443 245 T N -5.459 109.053 114.554 -0.070 0.000 3.084 245 T HA 0.154 4.506 4.350 0.003 0.000 0.270 245 T C 0.462 175.106 174.700 -0.094 0.000 1.008 245 T CA -0.411 61.643 62.100 -0.076 0.000 0.900 245 T CB 0.094 68.936 68.868 -0.043 0.000 1.084 245 T HN 0.120 nan 8.240 nan 0.000 0.538 246 E N 1.821 121.961 120.200 -0.101 0.000 2.052 246 E HA 0.372 4.723 4.350 0.003 0.000 0.283 246 E C -0.820 175.693 176.600 -0.145 0.000 1.071 246 E CA -0.633 55.705 56.400 -0.103 0.000 0.851 246 E CB 0.877 30.529 29.700 -0.081 0.000 1.066 246 E HN 0.238 nan 8.360 nan 0.000 0.396 247 L N 4.119 125.250 121.223 -0.154 0.000 2.455 247 L HA -0.000 4.341 4.340 0.003 0.000 0.272 247 L C 0.758 177.529 176.870 -0.166 0.000 1.174 247 L CA 0.499 55.225 54.840 -0.189 0.000 0.869 247 L CB 0.577 42.511 42.059 -0.209 0.000 1.130 247 L HN 0.487 nan 8.230 nan 0.000 0.474 248 D N 3.688 123.982 120.400 -0.176 0.000 2.097 248 D HA -0.070 4.571 4.640 0.003 0.000 0.197 248 D C 0.064 176.286 176.300 -0.130 0.000 0.984 248 D CA 1.450 55.365 54.000 -0.142 0.000 0.826 248 D CB 0.111 40.825 40.800 -0.143 0.000 0.973 248 D HN 0.663 nan 8.370 nan 0.000 0.460 249 K N -0.652 119.658 120.400 -0.150 0.000 2.578 249 K HA 0.360 4.682 4.320 0.003 0.000 0.269 249 K C -1.116 175.367 176.600 -0.195 0.000 0.941 249 K CA -0.716 55.482 56.287 -0.149 0.000 0.847 249 K CB 1.043 33.478 32.500 -0.108 0.000 1.397 249 K HN -0.218 nan 8.250 nan 0.000 0.422 250 I N 2.144 122.570 120.570 -0.240 0.000 2.683 250 I HA -0.010 4.162 4.170 0.003 0.000 0.286 250 I C -0.117 175.894 176.117 -0.176 0.000 1.175 250 I CA 0.770 61.879 61.300 -0.319 0.000 1.429 250 I CB 0.298 38.053 38.000 -0.408 0.000 1.371 250 I HN 0.532 nan 8.210 nan 0.000 0.569 251 E N 4.097 124.209 120.200 -0.147 0.000 2.293 251 E HA 0.567 4.918 4.350 0.003 0.000 0.270 251 E C 0.332 176.924 176.600 -0.013 0.000 0.879 251 E CA -0.454 55.909 56.400 -0.061 0.000 0.756 251 E CB 1.971 31.642 29.700 -0.048 0.000 1.208 251 E HN 0.788 nan 8.360 nan 0.000 0.428 252 G N 0.883 109.692 108.800 0.016 0.000 2.574 252 G HA2 -0.300 3.661 3.960 0.003 0.000 0.282 252 G HA3 -0.300 3.661 3.960 0.003 0.000 0.282 252 G C -0.138 174.811 174.900 0.081 0.000 1.257 252 G CA -0.219 44.908 45.100 0.045 0.000 0.956 252 G HN 0.457 nan 8.290 nan 0.000 0.560 253 V N 0.687 120.656 119.914 0.092 0.000 2.508 253 V HA 0.475 4.597 4.120 0.003 0.000 0.281 253 V C 0.017 176.237 176.094 0.210 0.000 1.041 253 V CA 0.605 62.972 62.300 0.111 0.000 1.016 253 V CB 1.003 32.864 31.823 0.064 0.000 0.984 253 V HN 0.887 nan 8.190 nan 0.000 0.478 254 F N 5.113 125.067 119.950 0.006 0.000 2.771 254 F HA 0.598 5.126 4.527 0.003 0.000 0.365 254 F C -0.263 175.545 175.800 0.014 0.000 1.169 254 F CA -0.570 57.441 58.000 0.018 0.000 1.093 254 F CB 0.794 39.805 39.000 0.018 0.000 1.363 254 F HN 0.485 nan 8.300 nan 0.000 0.496 255 E N 3.674 123.723 120.200 -0.253 0.000 2.393 255 E HA 0.452 4.804 4.350 0.003 0.000 0.273 255 E C -0.632 175.748 176.600 -0.366 0.000 0.918 255 E CA -1.034 55.186 56.400 -0.301 0.000 0.773 255 E CB 2.471 32.063 29.700 -0.180 0.000 1.275 255 E HN 0.562 nan 8.360 nan 0.000 0.451 256 R N 1.259 121.543 120.500 -0.360 0.000 2.615 256 R HA 0.342 4.683 4.340 0.003 0.000 0.270 256 R C -1.899 174.104 176.300 -0.495 0.000 1.081 256 R CA -1.432 54.369 56.100 -0.497 0.000 1.154 256 R CB -0.094 30.020 30.300 -0.310 0.000 1.063 256 R HN 0.249 nan 8.270 nan 0.000 0.519 257 P HA -0.035 nan 4.420 nan 0.000 0.272 257 P C -0.586 176.698 177.300 -0.027 0.000 1.223 257 P CA -0.168 62.748 63.100 -0.307 0.000 0.784 257 P CB 0.805 32.334 31.700 -0.285 0.000 0.923 258 S N 0.966 116.830 115.700 0.273 0.000 2.474 258 S HA 0.060 4.531 4.470 0.003 0.000 0.276 258 S C 1.044 175.651 174.600 0.013 0.000 1.227 258 S CA -0.479 57.774 58.200 0.090 0.000 1.050 258 S CB -0.388 62.852 63.200 0.068 0.000 0.939 258 S HN 0.251 nan 8.310 nan 0.000 0.490 259 D N 3.613 124.034 120.400 0.036 0.000 2.182 259 D HA -0.150 4.492 4.640 0.003 0.000 0.201 259 D C 1.613 177.936 176.300 0.040 0.000 0.986 259 D CA 1.194 55.247 54.000 0.088 0.000 0.847 259 D CB -0.009 40.878 40.800 0.146 0.000 0.942 259 D HN 0.874 nan 8.370 nan 0.000 0.467 260 E N 0.668 120.869 120.200 0.003 0.000 2.058 260 E HA -0.154 4.197 4.350 0.003 0.000 0.194 260 E C 2.176 178.724 176.600 -0.085 0.000 0.997 260 E CA 0.887 57.273 56.400 -0.022 0.000 0.801 260 E CB 0.187 29.872 29.700 -0.024 0.000 0.746 260 E HN 0.012 nan 8.360 nan 0.000 0.450 261 V N 1.296 121.110 119.914 -0.167 0.000 2.343 261 V HA -0.265 3.857 4.120 0.003 0.000 0.247 261 V C 2.391 178.326 176.094 -0.265 0.000 1.051 261 V CA 1.651 63.775 62.300 -0.293 0.000 1.036 261 V CB -0.406 31.017 31.823 -0.666 0.000 0.654 261 V HN 0.331 nan 8.190 nan 0.000 0.451 262 I N -0.563 119.853 120.570 -0.256 0.000 2.226 262 I HA -0.232 3.940 4.170 0.003 0.000 0.245 262 I C 2.772 178.704 176.117 -0.308 0.000 1.100 262 I CA 1.511 62.602 61.300 -0.348 0.000 1.374 262 I CB -0.439 37.234 38.000 -0.546 0.000 1.057 262 I HN 0.205 nan 8.210 nan 0.000 0.413 263 R N 0.927 121.338 120.500 -0.148 0.000 2.091 263 R HA -0.215 4.127 4.340 0.003 0.000 0.238 263 R C 2.243 178.524 176.300 -0.030 0.000 1.136 263 R CA 1.964 58.053 56.100 -0.018 0.000 0.959 263 R CB -0.405 29.940 30.300 0.075 0.000 0.856 263 R HN 0.602 nan 8.270 nan 0.000 0.437 264 E N 0.880 121.047 120.200 -0.055 0.000 2.072 264 E HA -0.179 4.172 4.350 0.003 0.000 0.191 264 E C 2.056 178.638 176.600 -0.030 0.000 0.985 264 E CA 0.953 57.330 56.400 -0.039 0.000 0.801 264 E CB -0.481 29.186 29.700 -0.055 0.000 0.750 264 E HN 0.264 nan 8.360 nan 0.000 0.452 265 L N 1.364 122.547 121.223 -0.066 0.000 2.042 265 L HA -0.198 4.144 4.340 0.003 0.000 0.210 265 L C 2.938 179.823 176.870 0.025 0.000 1.076 265 L CA 1.456 56.276 54.840 -0.034 0.000 0.749 265 L CB -0.523 41.491 42.059 -0.075 0.000 0.893 265 L HN 0.248 nan 8.230 nan 0.000 0.432 266 S N -0.232 115.467 115.700 -0.001 0.000 2.353 266 S HA -0.205 4.266 4.470 0.003 0.000 0.222 266 S C 2.164 176.848 174.600 0.140 0.000 1.035 266 S CA 1.295 59.553 58.200 0.097 0.000 1.025 266 S CB -0.102 63.101 63.200 0.005 0.000 0.902 266 S HN 0.292 nan 8.310 nan 0.000 0.440 267 R N 0.474 121.022 120.500 0.081 0.000 2.083 267 R HA -0.059 4.282 4.340 0.003 0.000 0.237 267 R C 2.647 178.992 176.300 0.076 0.000 1.137 267 R CA 1.426 57.574 56.100 0.080 0.000 0.951 267 R CB -0.665 29.669 30.300 0.057 0.000 0.851 267 R HN 0.530 nan 8.270 nan 0.000 0.434 268 A N 0.978 123.837 122.820 0.066 0.000 1.898 268 A HA -0.098 4.223 4.320 0.003 0.000 0.216 268 A C 2.188 179.795 177.584 0.039 0.000 1.181 268 A CA 1.034 53.112 52.037 0.068 0.000 0.620 268 A CB -0.441 18.606 19.000 0.077 0.000 0.819 268 A HN 0.162 nan 8.150 nan 0.000 0.442 269 L N -1.104 120.141 121.223 0.035 0.000 2.056 269 L HA -0.162 4.179 4.340 0.003 0.000 0.207 269 L C 2.863 179.662 176.870 -0.119 0.000 1.078 269 L CA 1.381 56.190 54.840 -0.052 0.000 0.749 269 L CB -0.467 41.563 42.059 -0.049 0.000 0.901 269 L HN 0.325 nan 8.230 nan 0.000 0.433 270 R N -0.435 120.060 120.500 -0.008 0.000 2.073 270 R HA -0.222 4.120 4.340 0.003 0.000 0.234 270 R C 2.340 178.643 176.300 0.004 0.000 1.134 270 R CA 1.609 57.712 56.100 0.006 0.000 0.952 270 R CB -0.254 30.130 30.300 0.140 0.000 0.850 270 R HN 0.239 nan 8.270 nan 0.000 0.433 271 Q N 0.090 119.906 119.800 0.027 0.000 2.187 271 Q HA 0.012 4.354 4.340 0.003 0.000 0.199 271 Q C 1.744 177.745 176.000 0.002 0.000 0.957 271 Q CA 1.637 57.458 55.803 0.029 0.000 0.857 271 Q CB 0.061 28.828 28.738 0.049 0.000 0.929 271 Q HN 0.333 nan 8.270 nan 0.000 0.453 272 A N -0.707 122.103 122.820 -0.017 0.000 1.898 272 A HA 0.003 4.325 4.320 0.003 0.000 0.214 272 A C 1.528 179.078 177.584 -0.055 0.000 1.183 272 A CA 1.127 53.139 52.037 -0.041 0.000 0.622 272 A CB -0.173 18.797 19.000 -0.049 0.000 0.824 272 A HN 0.371 nan 8.150 nan 0.000 0.444 273 L N -1.777 119.397 121.223 -0.082 0.000 2.357 273 L HA 0.355 4.696 4.340 0.003 0.000 0.211 273 L C 1.838 178.663 176.870 -0.076 0.000 1.075 273 L CA 1.062 55.842 54.840 -0.100 0.000 0.830 273 L CB -0.903 41.055 42.059 -0.169 0.000 0.996 273 L HN 0.599 nan 8.230 nan 0.000 0.467 274 G N -0.043 108.718 108.800 -0.064 0.000 2.157 274 G HA2 -0.214 3.747 3.960 0.003 0.000 0.239 274 G HA3 -0.214 3.747 3.960 0.003 0.000 0.239 274 G C 0.398 175.292 174.900 -0.010 0.000 0.982 274 G CA 0.175 45.267 45.100 -0.014 0.000 0.650 274 G HN 0.369 nan 8.290 nan 0.000 0.527 275 V N -0.997 118.855 119.914 -0.104 0.000 3.083 275 V HA 0.887 5.008 4.120 0.003 0.000 0.306 275 V C 1.058 177.168 176.094 0.026 0.000 1.077 275 V CA 0.943 63.185 62.300 -0.097 0.000 1.073 275 V CB 1.595 33.216 31.823 -0.337 0.000 1.081 275 V HN 1.264 nan 8.190 nan 0.000 0.474 276 S N 1.597 117.404 115.700 0.177 0.000 2.784 276 S HA 0.342 4.813 4.470 0.003 0.000 0.266 276 S C 0.222 174.958 174.600 0.227 0.000 1.079 276 S CA -0.254 58.061 58.200 0.192 0.000 0.989 276 S CB -0.166 63.056 63.200 0.035 0.000 0.926 276 S HN 0.594 nan 8.310 nan 0.000 0.497 277 L N 3.627 124.987 121.223 0.228 0.000 2.335 277 L HA 0.715 5.056 4.340 0.003 0.000 0.268 277 L C -0.991 176.101 176.870 0.370 0.000 1.037 277 L CA -0.729 54.194 54.840 0.138 0.000 0.895 277 L CB 0.510 42.414 42.059 -0.259 0.000 1.266 277 L HN 0.528 nan 8.230 nan 0.000 0.439 278 F N 0.213 120.256 119.950 0.156 0.000 2.741 278 F HA 0.900 5.428 4.527 0.002 0.000 0.313 278 F C -0.414 175.416 175.800 0.049 0.000 1.153 278 F CA -1.203 56.852 58.000 0.092 0.000 0.931 278 F CB 1.270 40.296 39.000 0.043 0.000 1.335 278 F HN 0.149 nan 8.300 nan 0.000 0.460 279 G N 0.965 109.761 108.800 -0.007 0.000 2.524 279 G HA2 0.689 4.650 3.960 0.003 0.000 0.310 279 G HA3 0.689 4.650 3.960 0.003 0.000 0.310 279 G C -1.609 173.248 174.900 -0.073 0.000 1.279 279 G CA -1.060 43.898 45.100 -0.238 0.000 0.974 279 G HN 1.100 nan 8.290 nan 0.000 0.484 280 I N -1.007 119.460 120.570 -0.171 0.000 2.509 280 I HA 0.576 4.747 4.170 0.003 0.000 0.293 280 I C -1.496 174.528 176.117 -0.154 0.000 1.020 280 I CA -1.128 60.130 61.300 -0.071 0.000 1.088 280 I CB 2.675 40.681 38.000 0.011 0.000 1.267 280 I HN 0.078 nan 8.210 nan 0.000 0.430 281 D N 6.804 127.138 120.400 -0.111 0.000 2.317 281 D HA 0.558 5.200 4.640 0.003 0.000 0.234 281 D C -0.368 175.879 176.300 -0.088 0.000 1.112 281 D CA 0.111 54.038 54.000 -0.122 0.000 0.840 281 D CB 2.003 42.740 40.800 -0.104 0.000 1.078 281 D HN 0.459 nan 8.370 nan 0.000 0.486 282 I N 3.422 123.967 120.570 -0.043 0.000 2.441 282 I HA 0.421 4.593 4.170 0.003 0.000 0.295 282 I C 0.295 176.441 176.117 0.049 0.000 0.994 282 I CA -0.975 60.327 61.300 0.004 0.000 1.144 282 I CB 1.428 39.461 38.000 0.055 0.000 1.314 282 I HN 0.225 nan 8.210 nan 0.000 0.445 283 I N 3.784 124.328 120.570 -0.043 0.000 2.740 283 I HA 0.555 4.726 4.170 0.003 0.000 0.303 283 I C -0.986 175.128 176.117 -0.005 0.000 1.044 283 I CA -0.913 60.359 61.300 -0.047 0.000 1.064 283 I CB 2.367 40.080 38.000 -0.477 0.000 1.249 283 I HN 0.255 nan 8.210 nan 0.000 0.433 284 I N 4.046 124.673 120.570 0.095 0.000 2.307 284 I HA 0.209 4.380 4.170 0.003 0.000 0.289 284 I C 0.151 176.308 176.117 0.067 0.000 1.021 284 I CA -0.179 61.117 61.300 -0.007 0.000 1.224 284 I CB 0.560 38.541 38.000 -0.031 0.000 1.376 284 I HN 0.712 nan 8.210 nan 0.000 0.470 285 N N 6.040 124.749 118.700 0.015 0.000 2.411 285 N HA -0.117 4.624 4.740 0.003 0.000 0.265 285 N C 1.012 176.562 175.510 0.067 0.000 1.266 285 N CA 0.304 53.381 53.050 0.045 0.000 0.889 285 N CB 0.574 39.072 38.487 0.018 0.000 1.069 285 N HN 0.516 nan 8.380 nan 0.000 0.476 286 N N 3.321 122.079 118.700 0.096 0.000 2.521 286 N HA -0.101 4.641 4.740 0.003 0.000 0.188 286 N C 0.588 176.140 175.510 0.070 0.000 1.146 286 N CA 0.943 54.048 53.050 0.093 0.000 0.893 286 N CB 0.034 38.578 38.487 0.094 0.000 0.975 286 N HN 0.635 nan 8.380 nan 0.000 0.451 287 Q N -0.752 119.086 119.800 0.063 0.000 2.391 287 Q HA 0.079 4.421 4.340 0.003 0.000 0.211 287 Q C 0.844 176.869 176.000 0.042 0.000 0.908 287 Q CA 1.423 57.258 55.803 0.053 0.000 0.920 287 Q CB 0.481 29.253 28.738 0.057 0.000 1.056 287 Q HN 0.669 nan 8.270 nan 0.000 0.523 288 T N -5.622 108.955 114.554 0.037 0.000 2.969 288 T HA 0.307 4.658 4.350 0.003 0.000 0.258 288 T C 1.391 176.103 174.700 0.020 0.000 0.962 288 T CA 0.525 62.642 62.100 0.028 0.000 0.903 288 T CB 0.934 69.819 68.868 0.027 0.000 1.177 288 T HN 0.295 nan 8.240 nan 0.000 0.511 289 G N 1.627 110.435 108.800 0.013 0.000 2.184 289 G HA2 -0.282 3.680 3.960 0.003 0.000 0.264 289 G HA3 -0.282 3.680 3.960 0.003 0.000 0.264 289 G C -0.045 174.823 174.900 -0.054 0.000 0.975 289 G CA 0.371 45.460 45.100 -0.019 0.000 0.642 289 G HN 0.722 nan 8.290 nan 0.000 0.536 290 Q N -0.052 119.742 119.800 -0.010 0.000 2.394 290 Q HA 0.453 4.794 4.340 0.003 0.000 0.248 290 Q C -0.071 175.915 176.000 -0.023 0.000 0.992 290 Q CA -0.358 55.467 55.803 0.036 0.000 0.888 290 Q CB 0.388 29.156 28.738 0.050 0.000 1.257 290 Q HN 0.622 nan 8.270 nan 0.000 0.462 291 H N -0.025 119.020 119.070 -0.042 0.000 2.690 291 H HA 0.444 5.001 4.556 0.003 0.000 0.314 291 H C -0.756 174.535 175.328 -0.062 0.000 1.069 291 H CA -0.159 55.855 56.048 -0.057 0.000 1.436 291 H CB 0.939 30.656 29.762 -0.074 0.000 1.462 291 H HN 0.587 nan 8.280 nan 0.000 0.511 292 A N 3.560 126.390 122.820 0.016 0.000 2.330 292 A HA 0.494 4.815 4.320 0.003 0.000 0.313 292 A C -0.716 176.819 177.584 -0.082 0.000 1.124 292 A CA -0.769 51.239 52.037 -0.049 0.000 0.774 292 A CB 0.779 19.721 19.000 -0.098 0.000 1.198 292 A HN 0.535 nan 8.150 nan 0.000 0.465 293 V N 4.395 124.254 119.914 -0.093 0.000 2.408 293 V HA 0.169 4.291 4.120 0.003 0.000 0.267 293 V C 0.995 176.967 176.094 -0.204 0.000 1.047 293 V CA 0.368 62.601 62.300 -0.111 0.000 0.937 293 V CB 0.459 32.238 31.823 -0.074 0.000 0.999 293 V HN 0.843 nan 8.190 nan 0.000 0.472 294 I N 0.182 120.635 120.570 -0.196 0.000 4.018 294 I HA 0.567 4.738 4.170 0.003 0.000 0.337 294 I C 0.195 176.233 176.117 -0.131 0.000 1.327 294 I CA 0.253 61.394 61.300 -0.264 0.000 1.100 294 I CB 0.627 38.484 38.000 -0.239 0.000 1.025 294 I HN 0.553 nan 8.210 nan 0.000 0.396 295 D N 0.877 121.263 120.400 -0.023 0.000 2.769 295 D HA 0.500 5.141 4.640 0.003 0.000 0.219 295 D C -1.652 174.689 176.300 0.068 0.000 1.245 295 D CA -0.366 53.689 54.000 0.092 0.000 0.801 295 D CB 2.804 43.630 40.800 0.042 0.000 1.598 295 D HN 0.229 nan 8.370 nan 0.000 0.485 296 I N 2.131 122.760 120.570 0.099 0.000 2.569 296 I HA 0.558 4.730 4.170 0.003 0.000 0.290 296 I C -1.636 174.535 176.117 0.089 0.000 1.088 296 I CA -0.520 60.838 61.300 0.097 0.000 1.047 296 I CB 1.416 39.473 38.000 0.096 0.000 1.237 296 I HN 0.368 nan 8.210 nan 0.000 0.421 297 N N 5.598 124.373 118.700 0.125 0.000 2.295 297 N HA 0.666 5.408 4.740 0.003 0.000 0.293 297 N C -0.991 174.621 175.510 0.170 0.000 1.040 297 N CA -0.610 52.510 53.050 0.116 0.000 0.840 297 N CB 2.140 40.691 38.487 0.107 0.000 1.468 297 N HN 0.646 nan 8.380 nan 0.000 0.478 298 A N 1.804 124.696 122.820 0.119 0.000 2.401 298 A HA 0.308 4.629 4.320 0.003 0.000 0.259 298 A C 0.190 177.921 177.584 0.245 0.000 1.103 298 A CA -0.200 51.940 52.037 0.170 0.000 0.789 298 A CB -0.466 18.587 19.000 0.088 0.000 1.035 298 A HN 0.973 nan 8.150 nan 0.000 0.491 299 F N 1.744 121.781 119.950 0.145 0.000 2.547 299 F HA -0.176 4.352 4.527 0.001 0.000 0.192 299 F C -1.531 174.343 175.800 0.123 0.000 1.038 299 F CA -0.172 57.942 58.000 0.190 0.000 0.852 299 F CB -0.299 38.766 39.000 0.108 0.000 0.753 299 F HN 0.547 nan 8.300 nan 0.000 0.840 300 P HA 0.091 nan 4.420 nan 0.000 0.312 300 P C 0.867 178.235 177.300 0.112 0.000 1.307 300 P CA 0.684 63.873 63.100 0.148 0.000 0.738 300 P CB 0.374 32.131 31.700 0.096 0.000 1.422 301 G N -2.253 106.560 108.800 0.022 0.000 2.464 301 G HA2 -0.167 3.794 3.960 0.003 0.000 0.217 301 G HA3 -0.167 3.794 3.960 0.003 0.000 0.217 301 G C 0.049 174.809 174.900 -0.234 0.000 1.138 301 G CA 0.096 45.172 45.100 -0.040 0.000 0.793 301 G HN 0.462 nan 8.290 nan 0.000 0.539 302 Y N 0.473 120.297 120.300 -0.794 0.000 3.978 302 Y HA -0.204 4.348 4.550 0.003 0.000 0.219 302 Y C 0.626 175.980 175.900 -0.910 0.000 1.153 302 Y CA 0.505 57.731 58.100 -1.455 0.000 1.718 302 Y CB -2.295 35.422 38.460 -1.239 0.000 1.541 302 Y HN 0.339 nan 8.280 nan 0.000 0.640 303 E N 0.663 120.588 120.200 -0.458 0.000 2.415 303 E HA 0.266 4.618 4.350 0.003 0.000 0.260 303 E C 1.340 177.860 176.600 -0.133 0.000 1.016 303 E CA 0.842 57.127 56.400 -0.192 0.000 0.924 303 E CB 0.440 30.109 29.700 -0.052 0.000 0.961 303 E HN 0.565 nan 8.360 nan 0.000 0.459 304 G N 2.222 110.965 108.800 -0.095 0.000 2.176 304 G HA2 -0.259 3.702 3.960 0.003 0.000 0.232 304 G HA3 -0.259 3.702 3.960 0.003 0.000 0.232 304 G C 0.218 175.105 174.900 -0.020 0.000 0.986 304 G CA -0.170 44.918 45.100 -0.020 0.000 0.643 304 G HN 0.432 nan 8.290 nan 0.000 0.522 305 V N 3.025 122.879 119.914 -0.100 0.000 2.258 305 V HA 0.422 4.543 4.120 0.003 0.000 0.258 305 V C 1.665 177.731 176.094 -0.046 0.000 1.121 305 V CA 0.629 62.908 62.300 -0.036 0.000 0.942 305 V CB 0.632 32.437 31.823 -0.030 0.000 1.170 305 V HN 0.709 nan 8.190 nan 0.000 0.487 306 S N 2.282 117.963 115.700 -0.031 0.000 2.428 306 S HA -0.055 4.416 4.470 0.003 0.000 0.230 306 S C 1.201 175.766 174.600 -0.058 0.000 1.014 306 S CA 0.600 58.765 58.200 -0.058 0.000 0.957 306 S CB -0.023 63.159 63.200 -0.031 0.000 0.784 306 S HN 0.641 nan 8.310 nan 0.000 0.499 307 E N 0.554 120.745 120.200 -0.015 0.000 2.445 307 E HA 0.196 4.547 4.350 0.003 0.000 0.189 307 E C 0.895 177.488 176.600 -0.012 0.000 1.069 307 E CA -0.236 56.158 56.400 -0.009 0.000 0.871 307 E CB -0.369 29.332 29.700 0.001 0.000 0.991 307 E HN 0.632 nan 8.360 nan 0.000 0.481 308 F N 0.997 120.821 119.950 -0.211 0.000 2.091 308 F HA -0.263 4.265 4.527 0.002 0.000 0.299 308 F C 1.600 177.327 175.800 -0.122 0.000 1.103 308 F CA 1.353 59.188 58.000 -0.274 0.000 1.228 308 F CB -0.177 38.565 39.000 -0.430 0.000 0.984 308 F HN -0.055 nan 8.300 nan 0.000 0.477 309 F N 0.541 120.353 119.950 -0.229 0.000 2.102 309 F HA -0.132 4.399 4.527 0.006 0.000 0.298 309 F C 3.014 178.738 175.800 -0.127 0.000 1.105 309 F CA 1.624 59.499 58.000 -0.209 0.000 1.239 309 F CB -1.826 37.209 39.000 0.059 0.000 0.991 309 F HN 0.143 nan 8.300 nan 0.000 0.474 310 T N -1.343 113.268 114.554 0.095 0.000 2.821 310 T HA -0.156 4.196 4.350 0.003 0.000 0.267 310 T C 1.649 176.309 174.700 -0.068 0.000 1.046 310 T CA 1.765 63.878 62.100 0.021 0.000 1.139 310 T CB -0.366 68.509 68.868 0.011 0.000 0.871 310 T HN 0.074 nan 8.240 nan 0.000 0.454 311 D N 0.948 121.274 120.400 -0.122 0.000 2.144 311 D HA -0.034 4.608 4.640 0.003 0.000 0.199 311 D C 2.051 178.227 176.300 -0.206 0.000 0.984 311 D CA 0.838 54.740 54.000 -0.164 0.000 0.834 311 D CB -0.500 40.222 40.800 -0.131 0.000 0.955 311 D HN 0.358 nan 8.370 nan 0.000 0.465 312 L N 0.583 121.584 121.223 -0.370 0.000 2.017 312 L HA -0.110 4.231 4.340 0.003 0.000 0.208 312 L C 2.097 178.938 176.870 -0.049 0.000 1.073 312 L CA 1.249 55.854 54.840 -0.392 0.000 0.745 312 L CB -0.705 40.770 42.059 -0.973 0.000 0.894 312 L HN -0.014 nan 8.230 nan 0.000 0.432 313 L N -0.055 121.235 121.223 0.111 0.000 2.042 313 L HA -0.244 4.098 4.340 0.003 0.000 0.210 313 L C 2.165 179.032 176.870 -0.005 0.000 1.076 313 L CA 2.038 56.950 54.840 0.119 0.000 0.749 313 L CB -1.034 41.052 42.059 0.044 0.000 0.893 313 L HN 0.453 nan 8.230 nan 0.000 0.432 314 N N -2.092 116.545 118.700 -0.104 0.000 2.166 314 N HA -0.258 4.483 4.740 0.003 0.000 0.186 314 N C 1.822 177.282 175.510 -0.084 0.000 1.019 314 N CA 1.064 53.962 53.050 -0.253 0.000 0.856 314 N CB -0.193 37.877 38.487 -0.695 0.000 0.993 314 N HN 0.459 nan 8.380 nan 0.000 0.426 315 H N 1.172 120.173 119.070 -0.114 0.000 2.357 315 H HA 0.068 4.626 4.556 0.003 0.000 0.301 315 H C 1.902 177.242 175.328 0.021 0.000 1.082 315 H CA 1.236 57.265 56.048 -0.032 0.000 1.342 315 H CB -0.160 29.573 29.762 -0.049 0.000 1.389 315 H HN 0.152 nan 8.280 nan 0.000 0.511 316 I N 0.121 120.656 120.570 -0.058 0.000 2.163 316 I HA -0.316 3.855 4.170 0.003 0.000 0.243 316 I C 2.695 178.788 176.117 -0.040 0.000 1.085 316 I CA 1.173 62.440 61.300 -0.056 0.000 1.347 316 I CB -0.582 37.458 38.000 0.066 0.000 1.044 316 I HN 0.404 nan 8.210 nan 0.000 0.408 317 A N 0.391 123.216 122.820 0.010 0.000 1.908 317 A HA -0.224 4.097 4.320 0.003 0.000 0.218 317 A C 2.386 180.018 177.584 0.081 0.000 1.181 317 A CA 2.576 54.655 52.037 0.069 0.000 0.627 317 A CB -1.115 17.950 19.000 0.109 0.000 0.818 317 A HN 0.411 nan 8.150 nan 0.000 0.445 318 T N -0.092 114.499 114.554 0.062 0.000 2.708 318 T HA -0.130 4.222 4.350 0.003 0.000 0.266 318 T C 2.019 176.707 174.700 -0.021 0.000 1.037 318 T CA 2.031 64.175 62.100 0.074 0.000 1.146 318 T CB -0.772 68.177 68.868 0.136 0.000 0.865 318 T HN 0.671 nan 8.240 nan 0.000 0.435 319 V N 0.416 120.232 119.914 -0.164 0.000 2.427 319 V HA -0.030 4.092 4.120 0.003 0.000 0.248 319 V C 2.282 178.348 176.094 -0.046 0.000 1.051 319 V CA 1.373 63.593 62.300 -0.133 0.000 1.048 319 V CB -1.179 30.515 31.823 -0.216 0.000 0.666 319 V HN 0.420 nan 8.190 nan 0.000 0.456 320 L N -0.096 121.111 121.223 -0.028 0.000 2.046 320 L HA -0.159 4.182 4.340 0.003 0.000 0.208 320 L C 2.864 179.721 176.870 -0.022 0.000 1.077 320 L CA 2.122 56.959 54.840 -0.005 0.000 0.747 320 L CB -0.670 41.404 42.059 0.025 0.000 0.896 320 L HN 0.429 nan 8.230 nan 0.000 0.432 321 Q N 0.434 120.234 119.800 -0.000 0.000 2.084 321 Q HA -0.139 4.202 4.340 0.003 0.000 0.202 321 Q C 2.100 178.087 176.000 -0.021 0.000 0.978 321 Q CA 2.021 57.813 55.803 -0.018 0.000 0.844 321 Q CB -0.566 28.211 28.738 0.064 0.000 0.898 321 Q HN 0.386 nan 8.270 nan 0.000 0.426 322 G N 0.187 108.988 108.800 0.001 0.000 2.418 322 G HA2 -0.335 3.626 3.960 0.003 0.000 0.217 322 G HA3 -0.335 3.626 3.960 0.003 0.000 0.217 322 G C 1.336 176.233 174.900 -0.005 0.000 1.158 322 G CA 0.809 45.914 45.100 0.008 0.000 0.771 322 G HN 0.513 nan 8.290 nan 0.000 0.545 323 Q N 0.856 120.649 119.800 -0.012 0.000 2.079 323 Q HA -0.133 4.209 4.340 0.003 0.000 0.200 323 Q C 2.774 178.756 176.000 -0.031 0.000 0.974 323 Q CA 1.996 57.791 55.803 -0.014 0.000 0.840 323 Q CB -0.256 28.477 28.738 -0.008 0.000 0.898 323 Q HN 0.570 nan 8.270 nan 0.000 0.430 324 S N -0.635 115.030 115.700 -0.058 0.000 2.442 324 S HA -0.100 4.371 4.470 0.003 0.000 0.236 324 S C 1.609 176.164 174.600 -0.076 0.000 1.007 324 S CA 1.384 59.530 58.200 -0.091 0.000 0.965 324 S CB -0.352 62.740 63.200 -0.179 0.000 0.773 324 S HN 0.527 nan 8.310 nan 0.000 0.504 325 T N -2.796 111.725 114.554 -0.055 0.000 3.182 325 T HA 0.701 5.053 4.350 0.003 0.000 0.277 325 T C 0.650 175.340 174.700 -0.016 0.000 1.013 325 T CA 0.228 62.306 62.100 -0.036 0.000 0.900 325 T CB 0.054 68.904 68.868 -0.030 0.000 1.098 325 T HN 1.328 nan 8.240 nan 0.000 0.543 326 A N 1.930 124.742 122.820 -0.014 0.000 2.739 326 A HA -0.134 4.188 4.320 0.003 0.000 0.296 326 A C 0.929 178.515 177.584 0.004 0.000 1.488 326 A CA 0.832 52.866 52.037 -0.005 0.000 0.746 326 A CB -2.456 16.540 19.000 -0.006 0.000 1.047 326 A HN 0.559 nan 8.150 nan 0.000 0.477 327 M N -0.033 119.572 119.600 0.009 0.000 3.435 327 M HA 0.254 4.736 4.480 0.003 0.000 0.205 327 M C 0.960 177.275 176.300 0.024 0.000 1.324 327 M CA 0.855 56.167 55.300 0.019 0.000 1.455 327 M CB -1.344 31.272 32.600 0.026 0.000 1.240 327 M HN 0.897 nan 8.290 nan 0.000 0.477 328 A N 0.993 123.824 122.820 0.019 0.000 2.425 328 A HA 0.616 4.937 4.320 0.003 0.000 0.249 328 A C 0.576 178.174 177.584 0.023 0.000 1.084 328 A CA -0.353 51.697 52.037 0.021 0.000 0.781 328 A CB 0.321 19.330 19.000 0.014 0.000 1.019 328 A HN 0.631 nan 8.150 nan 0.000 0.490 329 A N 1.785 124.621 122.820 0.027 0.000 2.388 329 A HA 0.589 4.911 4.320 0.003 0.000 0.257 329 A C 0.504 178.100 177.584 0.020 0.000 1.095 329 A CA 0.438 52.491 52.037 0.027 0.000 0.791 329 A CB 0.269 19.288 19.000 0.031 0.000 1.029 329 A HN 1.115 nan 8.150 nan 0.000 0.489 330 T N 0.422 114.988 114.554 0.020 0.000 2.916 330 T HA 0.662 5.014 4.350 0.003 0.000 0.292 330 T C 0.477 175.187 174.700 0.017 0.000 1.055 330 T CA 1.113 63.222 62.100 0.015 0.000 1.009 330 T CB 0.837 69.712 68.868 0.013 0.000 1.118 330 T HN 2.613 nan 8.240 nan 0.000 0.497 331 G N 3.383 112.190 108.800 0.012 0.000 2.598 331 G HA2 -0.149 3.812 3.960 0.003 0.000 0.244 331 G HA3 -0.149 3.812 3.960 0.003 0.000 0.244 331 G C -0.794 174.112 174.900 0.010 0.000 1.302 331 G CA 0.042 45.150 45.100 0.013 0.000 0.903 331 G HN 0.830 nan 8.290 nan 0.000 0.575 332 D N -0.503 119.909 120.400 0.019 0.000 2.383 332 D HA 0.450 5.092 4.640 0.003 0.000 0.248 332 D C 0.984 177.316 176.300 0.053 0.000 1.170 332 D CA -0.197 53.808 54.000 0.008 0.000 0.977 332 D CB 1.049 41.862 40.800 0.021 0.000 1.120 332 D HN 0.488 nan 8.370 nan 0.000 0.481 333 V N 1.008 120.953 119.914 0.051 0.000 2.539 333 V HA 0.155 4.277 4.120 0.003 0.000 0.300 333 V C 0.531 176.756 176.094 0.218 0.000 1.019 333 V CA 0.047 62.426 62.300 0.132 0.000 1.160 333 V CB 0.025 31.943 31.823 0.159 0.000 0.901 333 V HN 0.593 nan 8.190 nan 0.000 0.481 334 A N 7.462 130.360 122.820 0.130 0.000 2.316 334 A HA 0.613 4.935 4.320 0.003 0.000 0.311 334 A C -0.009 177.613 177.584 0.064 0.000 1.339 334 A CA -0.490 51.604 52.037 0.094 0.000 0.960 334 A CB -0.030 19.007 19.000 0.061 0.000 1.152 334 A HN 0.807 nan 8.150 nan 0.000 0.547 335 L N 0.000 121.236 121.223 0.021 0.000 2.949 335 L HA 0.000 4.342 4.340 0.003 0.000 0.249 335 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 335 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502