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 2dsn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRANDAPIV LLHGFTGWGR EEMFGFKYWG GVRGDIEQWL NDNGYRTYTL DATA SEQUENCE AVGPLSSNWD RACEAYAQLV GGTVDYGAAH AAKHGHARFG RTYPGLLPEL DATA SEQUENCE KRGGRIHIIA HSQGGQTARM LVSLLENGSQ EEREYAKAHN VSLSPLFEGG DATA SEQUENCE HHFVLSVTTI ATPHDGTTLV NMVDFTDRFF DLQKAVLEAA AVASNVPYTS DATA SEQUENCE QVYDFKLDQW GLRRQPGESF DHYFERLKRS PVWTSTDTAR YDLSVSGAEK DATA SEQUENCE LNQWVQASPN TYYLSFSTER TYRGALTGNH YPELGMNAFS AVVCAPFLGS DATA SEQUENCE YRNPTLGIDD RWLENDGIVN TVSMNGPKRG SSDRIVPYDG TLKKGVWNDM DATA SEQUENCE GTYNVDHLEI IGVDPNPSFD IRAFYLRLAE QLASLQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 L N 1.757 122.989 121.223 0.015 0.000 2.350 3 L HA 0.569 4.907 4.340 -0.002 0.000 0.275 3 L C 0.921 177.801 176.870 0.017 0.000 1.099 3 L CA -0.780 54.069 54.840 0.014 0.000 0.808 3 L CB 0.863 42.928 42.059 0.010 0.000 1.149 3 L HN 0.773 nan 8.230 nan 0.000 0.442 4 R N 2.012 122.524 120.500 0.021 0.000 2.438 4 R HA 0.387 4.725 4.340 -0.002 0.000 0.287 4 R C 0.183 176.497 176.300 0.023 0.000 1.077 4 R CA 0.340 56.458 56.100 0.029 0.000 1.034 4 R CB 0.951 31.268 30.300 0.029 0.000 0.993 4 R HN 0.829 nan 8.270 nan 0.000 0.459 5 A N 3.723 126.558 122.820 0.026 0.000 2.551 5 A HA 0.132 4.451 4.320 -0.002 0.000 0.252 5 A C -0.648 176.958 177.584 0.037 0.000 1.199 5 A CA -0.061 51.991 52.037 0.025 0.000 0.972 5 A CB -0.061 18.950 19.000 0.017 0.000 1.153 5 A HN 0.893 nan 8.150 nan 0.000 0.559 6 N N -1.678 117.054 118.700 0.054 0.000 2.708 6 N HA 0.380 5.118 4.740 -0.002 0.000 0.257 6 N C -1.486 174.070 175.510 0.077 0.000 1.373 6 N CA -0.588 52.500 53.050 0.064 0.000 0.843 6 N CB 0.827 39.364 38.487 0.084 0.000 1.503 6 N HN -0.185 nan 8.380 nan 0.000 0.504 7 D N -0.532 119.900 120.400 0.054 0.000 2.501 7 D HA 0.238 4.876 4.640 -0.002 0.000 0.224 7 D C -0.239 176.091 176.300 0.051 0.000 1.202 7 D CA -0.146 53.885 54.000 0.052 0.000 0.829 7 D CB 0.640 41.454 40.800 0.024 0.000 1.023 7 D HN 0.712 nan 8.370 nan 0.000 0.499 8 A N 2.103 124.944 122.820 0.037 0.000 2.488 8 A HA 0.389 4.708 4.320 -0.002 0.000 0.249 8 A C -2.245 175.384 177.584 0.077 0.000 1.083 8 A CA -0.660 51.351 52.037 -0.044 0.000 0.768 8 A CB 0.113 18.914 19.000 -0.332 0.000 1.017 8 A HN -0.091 nan 8.150 nan 0.000 0.496 9 P HA 0.305 nan 4.420 nan 0.000 0.272 9 P C -0.580 176.817 177.300 0.161 0.000 1.230 9 P CA -0.079 63.113 63.100 0.153 0.000 0.788 9 P CB 0.526 32.355 31.700 0.215 0.000 0.949 10 I N 1.001 121.665 120.570 0.158 0.000 2.392 10 I HA 0.293 4.461 4.170 -0.002 0.000 0.295 10 I C -0.413 175.736 176.117 0.054 0.000 0.985 10 I CA -0.739 60.619 61.300 0.098 0.000 1.221 10 I CB 1.444 39.447 38.000 0.007 0.000 1.366 10 I HN -0.061 nan 8.210 nan 0.000 0.467 11 V N 7.129 127.045 119.914 0.003 0.000 2.444 11 V HA 0.385 4.504 4.120 -0.002 0.000 0.294 11 V C -0.063 175.942 176.094 -0.150 0.000 1.022 11 V CA -0.610 61.667 62.300 -0.038 0.000 0.850 11 V CB 1.754 33.565 31.823 -0.020 0.000 0.992 11 V HN 0.464 nan 8.190 nan 0.000 0.426 12 L N 5.528 126.580 121.223 -0.286 0.000 2.312 12 L HA 0.592 4.931 4.340 -0.002 0.000 0.281 12 L C -0.643 176.142 176.870 -0.142 0.000 1.070 12 L CA -0.484 54.030 54.840 -0.543 0.000 0.805 12 L CB 1.359 42.672 42.059 -1.244 0.000 1.174 12 L HN 0.439 nan 8.230 nan 0.000 0.434 13 L N 3.584 124.883 121.223 0.127 0.000 2.441 13 L HA 0.393 4.732 4.340 -0.002 0.000 0.270 13 L C -0.142 176.917 176.870 0.315 0.000 0.973 13 L CA -0.273 54.666 54.840 0.164 0.000 0.842 13 L CB 1.144 43.223 42.059 0.033 0.000 1.239 13 L HN 0.636 nan 8.230 nan 0.000 0.406 14 H N 2.384 121.525 119.070 0.118 0.000 2.598 14 H HA 0.779 5.334 4.556 -0.002 0.000 0.371 14 H C 0.510 175.743 175.328 -0.158 0.000 1.468 14 H CA -0.042 55.805 56.048 -0.335 0.000 1.454 14 H CB 0.344 29.343 29.762 -1.273 0.000 1.579 14 H HN 0.614 nan 8.280 nan 0.000 0.611 15 G N -0.757 108.049 108.800 0.010 0.000 3.075 15 G HA2 0.172 4.131 3.960 -0.002 0.000 0.156 15 G HA3 0.172 4.131 3.960 -0.002 0.000 0.156 15 G C -0.002 175.016 174.900 0.196 0.000 1.403 15 G CA -0.388 44.724 45.100 0.020 0.000 1.033 15 G HN 0.759 nan 8.290 nan 0.000 0.589 16 F N -0.051 120.067 119.950 0.279 0.000 2.805 16 F HA 0.414 4.939 4.527 -0.002 0.000 0.301 16 F C 0.584 176.571 175.800 0.312 0.000 1.196 16 F CA -0.238 57.962 58.000 0.334 0.000 1.439 16 F CB -0.793 38.465 39.000 0.431 0.000 1.117 16 F HN 0.252 nan 8.300 nan 0.000 0.581 17 T N -0.395 114.366 114.554 0.344 0.000 2.923 17 T HA 0.715 5.063 4.350 -0.002 0.000 0.311 17 T C -0.680 173.938 174.700 -0.137 0.000 1.183 17 T CA -0.054 62.242 62.100 0.328 0.000 1.020 17 T CB 1.362 70.496 68.868 0.443 0.000 1.165 17 T HN 0.768 nan 8.240 nan 0.000 0.482 18 G N 2.108 110.670 108.800 -0.397 0.000 2.368 18 G HA2 0.464 4.423 3.960 -0.002 0.000 0.303 18 G HA3 0.464 4.423 3.960 -0.002 0.000 0.303 18 G C -2.168 172.118 174.900 -1.024 0.000 1.590 18 G CA -0.217 43.940 45.100 -1.572 0.000 0.938 18 G HN 1.035 nan 8.290 nan 0.000 0.675 19 W N -0.103 120.746 121.300 -0.751 0.000 3.005 19 W HA 0.794 5.452 4.660 -0.003 0.000 0.343 19 W C 0.429 176.818 176.519 -0.217 0.000 1.243 19 W CA -1.125 55.946 57.345 -0.457 0.000 1.186 19 W CB 0.482 29.582 29.460 -0.599 0.000 1.453 19 W HN 1.245 nan 8.180 nan 0.000 0.575 20 G N 0.900 109.773 108.800 0.120 0.000 2.636 20 G HA2 0.232 4.191 3.960 -0.002 0.000 0.246 20 G HA3 0.232 4.191 3.960 -0.002 0.000 0.246 20 G C 0.499 175.486 174.900 0.144 0.000 1.216 20 G CA -0.756 44.404 45.100 0.099 0.000 0.854 20 G HN 0.715 nan 8.290 nan 0.000 0.572 21 R N -0.350 120.199 120.500 0.082 0.000 2.159 21 R HA -0.079 4.260 4.340 -0.002 0.000 0.237 21 R C 1.677 178.028 176.300 0.085 0.000 1.131 21 R CA 1.450 57.594 56.100 0.073 0.000 0.982 21 R CB 0.079 30.392 30.300 0.023 0.000 0.868 21 R HN 0.498 nan 8.270 nan 0.000 0.453 22 E N -0.005 120.238 120.200 0.072 0.000 2.479 22 E HA 0.054 4.403 4.350 -0.002 0.000 0.193 22 E C -0.254 176.349 176.600 0.005 0.000 1.049 22 E CA 0.223 56.646 56.400 0.039 0.000 0.870 22 E CB 0.336 30.052 29.700 0.026 0.000 0.944 22 E HN 0.303 nan 8.360 nan 0.000 0.492 23 E N 0.182 120.408 120.200 0.045 0.000 2.351 23 E HA 0.161 4.510 4.350 -0.002 0.000 0.255 23 E C 0.275 176.755 176.600 -0.201 0.000 1.188 23 E CA -0.450 55.908 56.400 -0.070 0.000 0.940 23 E CB 0.464 30.173 29.700 0.015 0.000 1.094 23 E HN -0.082 nan 8.360 nan 0.000 0.474 24 M N 0.599 119.923 119.600 -0.460 0.000 2.393 24 M HA -0.228 4.251 4.480 -0.002 0.000 0.201 24 M C -0.559 175.682 176.300 -0.098 0.000 0.403 24 M CA 0.700 55.711 55.300 -0.480 0.000 0.471 24 M CB -1.974 30.096 32.600 -0.883 0.000 1.669 24 M HN 0.725 nan 8.290 nan 0.000 0.864 25 F N -0.757 119.131 119.950 -0.104 0.000 3.084 25 F HA -0.192 4.333 4.527 -0.002 0.000 0.286 25 F C 1.395 177.211 175.800 0.025 0.000 0.855 25 F CA 2.102 60.077 58.000 -0.041 0.000 1.091 25 F CB -2.288 36.671 39.000 -0.068 0.000 1.177 25 F HN 0.688 nan 8.300 nan 0.000 0.542 26 G N -1.045 107.836 108.800 0.135 0.000 2.176 26 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.253 26 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.253 26 G C 0.176 175.189 174.900 0.189 0.000 0.979 26 G CA -0.157 45.028 45.100 0.141 0.000 0.641 26 G HN 0.674 nan 8.290 nan 0.000 0.530 27 F N 3.655 123.662 119.950 0.094 0.000 2.502 27 F HA 0.510 5.035 4.527 -0.002 0.000 0.371 27 F C 0.780 176.750 175.800 0.284 0.000 1.083 27 F CA -0.615 57.456 58.000 0.119 0.000 1.174 27 F CB 0.495 39.530 39.000 0.058 0.000 1.096 27 F HN -0.101 nan 8.300 nan 0.000 0.545 28 K N 7.004 127.255 120.400 -0.248 0.000 2.298 28 K HA -0.042 4.277 4.320 -0.002 0.000 0.280 28 K C 0.456 176.880 176.600 -0.295 0.000 1.032 28 K CA -0.190 56.004 56.287 -0.155 0.000 0.958 28 K CB 0.737 33.090 32.500 -0.245 0.000 0.978 28 K HN 0.829 nan 8.250 nan 0.000 0.472 29 Y N 1.777 121.770 120.300 -0.511 0.000 2.200 29 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 29 Y C 0.193 175.645 175.900 -0.747 0.000 1.137 29 Y CA 1.206 58.767 58.100 -0.897 0.000 1.163 29 Y CB 0.192 37.712 38.460 -1.567 0.000 0.988 29 Y HN 0.540 nan 8.280 nan 0.000 0.518 30 W N 1.500 122.591 121.300 -0.348 0.000 2.072 30 W HA 0.426 5.084 4.660 -0.003 0.000 0.413 30 W C 0.787 176.962 176.519 -0.573 0.000 0.865 30 W CA 0.684 57.761 57.345 -0.446 0.000 1.579 30 W CB 0.568 29.816 29.460 -0.353 0.000 1.720 30 W HN 0.413 nan 8.180 nan 0.000 0.301 31 G N 0.069 108.603 108.800 -0.443 0.000 3.514 31 G HA2 0.059 4.018 3.960 -0.002 0.000 0.197 31 G HA3 0.059 4.018 3.960 -0.002 0.000 0.197 31 G C 0.963 175.613 174.900 -0.417 0.000 1.098 31 G CA -0.159 44.656 45.100 -0.474 0.000 0.884 31 G HN 0.983 nan 8.290 nan 0.000 0.433 32 G N -0.089 108.334 108.800 -0.628 0.000 2.672 32 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.324 32 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.324 32 G C 1.814 176.443 174.900 -0.451 0.000 1.286 32 G CA 3.079 47.663 45.100 -0.860 0.000 1.004 32 G HN 1.989 nan 8.290 nan 0.000 0.548 33 V N -1.014 118.913 119.914 0.022 0.000 3.217 33 V HA 0.199 4.318 4.120 -0.002 0.000 0.264 33 V C 2.475 178.624 176.094 0.091 0.000 1.135 33 V CA 2.290 64.686 62.300 0.161 0.000 1.142 33 V CB -0.257 31.692 31.823 0.211 0.000 0.754 33 V HN 0.550 nan 8.190 nan 0.000 0.484 34 R N 1.416 121.951 120.500 0.059 0.000 2.173 34 R HA 0.478 4.816 4.340 -0.002 0.000 0.208 34 R C 1.153 177.598 176.300 0.242 0.000 1.035 34 R CA 0.982 57.176 56.100 0.157 0.000 1.004 34 R CB -0.086 30.347 30.300 0.222 0.000 0.917 34 R HN 0.729 nan 8.270 nan 0.000 0.462 35 G N 0.048 108.867 108.800 0.033 0.000 2.347 35 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.224 35 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.224 35 G C -1.837 172.799 174.900 -0.440 0.000 1.318 35 G CA -0.348 44.734 45.100 -0.029 0.000 1.016 35 G HN 0.066 nan 8.290 nan 0.000 0.469 36 D N 0.586 120.545 120.400 -0.736 0.000 2.446 36 D HA 0.526 5.165 4.640 -0.002 0.000 0.251 36 D C 1.582 177.060 176.300 -1.369 0.000 1.137 36 D CA -0.599 52.931 54.000 -0.784 0.000 0.890 36 D CB 0.820 41.367 40.800 -0.421 0.000 1.071 36 D HN 0.333 nan 8.370 nan 0.000 0.528 37 I N 1.950 121.776 120.570 -1.239 0.000 2.208 37 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 37 I C 2.272 178.066 176.117 -0.539 0.000 1.097 37 I CA 0.876 61.554 61.300 -1.037 0.000 1.363 37 I CB 0.048 37.600 38.000 -0.746 0.000 1.051 37 I HN 0.504 nan 8.210 nan 0.000 0.413 38 E N 0.713 120.646 120.200 -0.444 0.000 2.085 38 E HA -0.328 4.020 4.350 -0.002 0.000 0.194 38 E C 2.177 178.647 176.600 -0.217 0.000 0.994 38 E CA 1.494 57.709 56.400 -0.308 0.000 0.801 38 E CB 0.030 29.564 29.700 -0.277 0.000 0.743 38 E HN 0.331 nan 8.360 nan 0.000 0.453 39 Q N -0.134 119.517 119.800 -0.247 0.000 2.119 39 Q HA -0.136 4.203 4.340 -0.002 0.000 0.201 39 Q C 1.630 177.661 176.000 0.052 0.000 0.972 39 Q CA 1.728 57.461 55.803 -0.116 0.000 0.847 39 Q CB -0.350 28.318 28.738 -0.117 0.000 0.903 39 Q HN 0.416 nan 8.270 nan 0.000 0.433 40 W N 0.292 121.554 121.300 -0.063 0.000 2.355 40 W HA -0.106 4.553 4.660 -0.002 0.000 0.309 40 W C 1.885 178.403 176.519 -0.002 0.000 1.206 40 W CA 0.657 57.982 57.345 -0.034 0.000 1.284 40 W CB -1.154 28.286 29.460 -0.034 0.000 1.145 40 W HN 0.216 nan 8.180 nan 0.000 0.502 41 L N 0.280 121.635 121.223 0.219 0.000 2.017 41 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 41 L C 2.329 179.290 176.870 0.153 0.000 1.073 41 L CA 1.355 56.311 54.840 0.193 0.000 0.745 41 L CB -1.108 40.989 42.059 0.062 0.000 0.894 41 L HN -0.019 nan 8.230 nan 0.000 0.432 42 N N 0.105 118.826 118.700 0.035 0.000 2.120 42 N HA -0.183 4.555 4.740 -0.002 0.000 0.188 42 N C 1.398 176.902 175.510 -0.011 0.000 1.024 42 N CA 1.450 54.485 53.050 -0.025 0.000 0.852 42 N CB -0.324 38.109 38.487 -0.090 0.000 1.003 42 N HN 0.307 nan 8.380 nan 0.000 0.424 43 D N 0.555 120.973 120.400 0.031 0.000 2.263 43 D HA -0.039 4.600 4.640 -0.002 0.000 0.208 43 D C 0.762 177.066 176.300 0.006 0.000 0.971 43 D CA 0.691 54.706 54.000 0.025 0.000 0.867 43 D CB -0.221 40.620 40.800 0.068 0.000 0.929 43 D HN 0.250 nan 8.370 nan 0.000 0.492 44 N N -0.517 118.200 118.700 0.029 0.000 2.251 44 N HA 0.134 4.872 4.740 -0.002 0.000 0.217 44 N C 0.872 176.224 175.510 -0.262 0.000 1.124 44 N CA 0.438 53.475 53.050 -0.021 0.000 0.843 44 N CB 1.440 40.011 38.487 0.141 0.000 1.024 44 N HN 0.144 nan 8.380 nan 0.000 0.501 45 G N 0.771 109.424 108.800 -0.245 0.000 2.141 45 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 45 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 45 G C -0.623 173.988 174.900 -0.482 0.000 0.982 45 G CA -0.205 44.670 45.100 -0.374 0.000 0.662 45 G HN 0.346 nan 8.290 nan 0.000 0.527 46 Y N 0.167 120.445 120.300 -0.038 0.000 2.587 46 Y HA 0.660 5.209 4.550 -0.002 0.000 0.328 46 Y C 0.812 176.672 175.900 -0.067 0.000 0.980 46 Y CA -1.547 56.528 58.100 -0.041 0.000 1.272 46 Y CB 0.942 39.377 38.460 -0.042 0.000 1.094 46 Y HN 0.142 nan 8.280 nan 0.000 0.503 47 R N 1.939 122.461 120.500 0.037 0.000 2.480 47 R HA 0.194 4.532 4.340 -0.002 0.000 0.303 47 R C -0.796 175.460 176.300 -0.074 0.000 0.985 47 R CA 0.475 56.540 56.100 -0.059 0.000 1.051 47 R CB -0.317 29.971 30.300 -0.021 0.000 0.935 47 R HN 0.579 nan 8.270 nan 0.000 0.410 48 T N 4.647 119.056 114.554 -0.243 0.000 2.893 48 T HA 0.502 4.851 4.350 -0.002 0.000 0.293 48 T C -1.223 173.214 174.700 -0.438 0.000 1.027 48 T CA -0.434 61.532 62.100 -0.223 0.000 0.988 48 T CB 0.870 69.631 68.868 -0.178 0.000 1.043 48 T HN 0.378 nan 8.240 nan 0.000 0.461 49 Y N 0.143 120.364 120.300 -0.132 0.000 2.633 49 Y HA 0.683 5.232 4.550 -0.002 0.000 0.339 49 Y C 0.528 176.322 175.900 -0.175 0.000 1.045 49 Y CA -0.942 57.078 58.100 -0.133 0.000 1.098 49 Y CB 2.171 40.562 38.460 -0.114 0.000 1.296 49 Y HN 0.478 nan 8.280 nan 0.000 0.494 50 T N 2.767 117.339 114.554 0.029 0.000 2.848 50 T HA 0.570 4.918 4.350 -0.002 0.000 0.285 50 T C -0.784 173.913 174.700 -0.004 0.000 0.995 50 T CA -0.681 61.392 62.100 -0.045 0.000 0.970 50 T CB 0.655 69.493 68.868 -0.050 0.000 0.976 50 T HN 0.321 nan 8.240 nan 0.000 0.441 51 L N 2.163 123.381 121.223 -0.009 0.000 2.344 51 L HA 0.839 5.177 4.340 -0.002 0.000 0.272 51 L C 0.084 176.998 176.870 0.073 0.000 1.035 51 L CA -1.029 53.801 54.840 -0.017 0.000 0.807 51 L CB 1.384 43.407 42.059 -0.059 0.000 1.237 51 L HN 0.733 nan 8.230 nan 0.000 0.442 52 A N 2.795 125.667 122.820 0.085 0.000 2.457 52 A HA 0.673 4.992 4.320 -0.002 0.000 0.283 52 A C -0.678 177.055 177.584 0.249 0.000 1.166 52 A CA -0.492 51.679 52.037 0.224 0.000 0.740 52 A CB 1.160 20.237 19.000 0.127 0.000 1.181 52 A HN 0.472 nan 8.150 nan 0.000 0.446 53 V N -0.143 120.018 119.914 0.412 0.000 3.181 53 V HA 0.972 5.091 4.120 -0.002 0.000 0.314 53 V C 0.669 176.981 176.094 0.363 0.000 1.173 53 V CA -0.552 61.913 62.300 0.276 0.000 1.052 53 V CB 1.025 32.925 31.823 0.129 0.000 1.123 53 V HN 1.364 nan 8.190 nan 0.000 0.454 54 G N 1.653 110.647 108.800 0.323 0.000 2.248 54 G HA2 0.335 4.294 3.960 -0.002 0.000 0.260 54 G HA3 0.335 4.294 3.960 -0.002 0.000 0.260 54 G C -0.985 174.139 174.900 0.373 0.000 1.214 54 G CA -0.146 45.161 45.100 0.345 0.000 0.979 54 G HN 0.787 nan 8.290 nan 0.000 0.454 55 P HA -0.098 nan 4.420 nan 0.000 0.217 55 P C 1.492 179.056 177.300 0.440 0.000 1.150 55 P CA 0.896 64.230 63.100 0.390 0.000 0.832 55 P CB 0.319 32.164 31.700 0.243 0.000 0.787 56 L N -1.302 120.192 121.223 0.452 0.000 2.585 56 L HA 0.153 4.492 4.340 -0.002 0.000 0.226 56 L C 1.129 178.214 176.870 0.359 0.000 1.113 56 L CA 0.008 55.111 54.840 0.438 0.000 0.876 56 L CB -0.311 42.037 42.059 0.482 0.000 1.072 56 L HN -0.147 nan 8.230 nan 0.000 0.468 57 S N 0.341 116.256 115.700 0.358 0.000 2.614 57 S HA 0.189 4.657 4.470 -0.002 0.000 0.265 57 S C 0.647 175.423 174.600 0.294 0.000 1.303 57 S CA -0.614 57.786 58.200 0.334 0.000 1.000 57 S CB 1.194 64.585 63.200 0.317 0.000 0.935 57 S HN 0.377 nan 8.310 nan 0.000 0.551 58 S N 1.590 117.468 115.700 0.296 0.000 2.576 58 S HA 0.120 4.588 4.470 -0.002 0.000 0.272 58 S C 0.963 175.747 174.600 0.308 0.000 1.352 58 S CA -0.575 57.802 58.200 0.295 0.000 1.021 58 S CB 0.172 63.566 63.200 0.324 0.000 0.887 58 S HN 0.667 nan 8.310 nan 0.000 0.542 59 N N 0.607 119.488 118.700 0.300 0.000 2.223 59 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 59 N C 1.406 177.109 175.510 0.321 0.000 1.016 59 N CA 1.186 54.396 53.050 0.266 0.000 0.863 59 N CB -0.324 38.299 38.487 0.227 0.000 0.983 59 N HN 0.870 nan 8.380 nan 0.000 0.429 60 W N 2.801 124.235 121.300 0.224 0.000 2.354 60 W HA -0.178 4.481 4.660 -0.002 0.000 0.315 60 W C 0.992 177.621 176.519 0.182 0.000 1.206 60 W CA 1.360 58.832 57.345 0.211 0.000 1.290 60 W CB -0.406 29.152 29.460 0.162 0.000 1.152 60 W HN 0.034 nan 8.180 nan 0.000 0.489 61 D N -0.056 120.640 120.400 0.494 0.000 2.104 61 D HA -0.185 4.453 4.640 -0.002 0.000 0.194 61 D C 2.244 178.783 176.300 0.399 0.000 0.994 61 D CA 1.844 56.119 54.000 0.458 0.000 0.830 61 D CB -0.528 40.385 40.800 0.189 0.000 0.959 61 D HN 0.201 nan 8.370 nan 0.000 0.452 62 R N 0.437 121.105 120.500 0.280 0.000 2.096 62 R HA 0.020 4.359 4.340 -0.002 0.000 0.235 62 R C 2.228 178.599 176.300 0.120 0.000 1.127 62 R CA 1.207 57.426 56.100 0.198 0.000 0.968 62 R CB -0.216 30.181 30.300 0.161 0.000 0.861 62 R HN 0.119 nan 8.270 nan 0.000 0.440 63 A N 0.291 123.160 122.820 0.083 0.000 1.930 63 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 63 A C 2.265 179.831 177.584 -0.030 0.000 1.175 63 A CA 1.233 53.271 52.037 0.002 0.000 0.627 63 A CB -0.670 18.294 19.000 -0.059 0.000 0.815 63 A HN 0.438 nan 8.150 nan 0.000 0.443 64 C N -0.637 118.632 119.300 -0.051 0.000 2.440 64 C HA -0.055 4.403 4.460 -0.002 0.000 0.278 64 C C 2.620 177.618 174.990 0.013 0.000 1.295 64 C CA 1.096 60.067 59.018 -0.078 0.000 1.738 64 C CB -1.231 26.467 27.740 -0.070 0.000 1.987 64 C HN 0.683 nan 8.230 nan 0.000 0.492 65 E N 1.079 121.324 120.200 0.075 0.000 2.072 65 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 65 E C 2.380 178.970 176.600 -0.018 0.000 0.985 65 E CA 1.294 57.741 56.400 0.078 0.000 0.801 65 E CB -0.248 29.557 29.700 0.174 0.000 0.750 65 E HN 0.649 nan 8.360 nan 0.000 0.452 66 A N 0.751 123.572 122.820 0.000 0.000 1.902 66 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 66 A C 2.044 179.612 177.584 -0.027 0.000 1.181 66 A CA 1.419 53.431 52.037 -0.041 0.000 0.623 66 A CB -0.794 18.207 19.000 0.002 0.000 0.818 66 A HN 0.414 nan 8.150 nan 0.000 0.443 67 Y N 0.759 121.009 120.300 -0.083 0.000 2.097 67 Y HA -0.170 4.379 4.550 -0.002 0.000 0.282 67 Y C 2.642 178.485 175.900 -0.095 0.000 1.152 67 Y CA 1.560 59.623 58.100 -0.062 0.000 1.136 67 Y CB -0.654 37.733 38.460 -0.122 0.000 0.975 67 Y HN 0.297 nan 8.280 nan 0.000 0.498 68 A N 0.049 122.795 122.820 -0.125 0.000 1.933 68 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 68 A C 2.125 179.574 177.584 -0.225 0.000 1.175 68 A CA 1.802 53.744 52.037 -0.158 0.000 0.628 68 A CB -0.745 18.311 19.000 0.093 0.000 0.814 68 A HN 0.687 nan 8.150 nan 0.000 0.444 69 Q N -0.694 118.877 119.800 -0.382 0.000 2.226 69 Q HA -0.055 4.283 4.340 -0.002 0.000 0.204 69 Q C 1.963 177.743 176.000 -0.367 0.000 0.975 69 Q CA 1.166 56.623 55.803 -0.576 0.000 0.866 69 Q CB -0.216 28.110 28.738 -0.687 0.000 0.915 69 Q HN 0.694 nan 8.270 nan 0.000 0.440 70 L N -0.513 120.501 121.223 -0.348 0.000 2.071 70 L HA -0.080 4.258 4.340 -0.002 0.000 0.201 70 L C 2.249 178.857 176.870 -0.438 0.000 1.076 70 L CA 0.778 55.388 54.840 -0.382 0.000 0.755 70 L CB -0.268 41.578 42.059 -0.355 0.000 0.915 70 L HN 0.161 nan 8.230 nan 0.000 0.445 71 V N -2.917 116.687 119.914 -0.517 0.000 3.506 71 V HA 0.463 4.582 4.120 -0.002 0.000 0.263 71 V C 0.847 176.741 176.094 -0.332 0.000 1.203 71 V CA 0.203 62.214 62.300 -0.482 0.000 1.133 71 V CB -0.854 30.602 31.823 -0.612 0.000 0.802 71 V HN 0.480 nan 8.190 nan 0.000 0.459 72 G N -1.289 107.345 108.800 -0.276 0.000 2.675 72 G HA2 0.461 4.420 3.960 -0.002 0.000 0.686 72 G HA3 0.461 4.420 3.960 -0.002 0.000 0.686 72 G C 0.119 174.959 174.900 -0.099 0.000 1.215 72 G CA -0.416 44.605 45.100 -0.132 0.000 0.777 72 G HN 2.368 nan 8.290 nan 0.000 0.638 73 G N -1.036 107.757 108.800 -0.012 0.000 2.343 73 G HA2 0.521 4.480 3.960 -0.002 0.000 0.562 73 G HA3 0.521 4.480 3.960 -0.002 0.000 0.562 73 G C -0.286 174.644 174.900 0.051 0.000 1.269 73 G CA 0.423 45.525 45.100 0.003 0.000 1.011 73 G HN 1.933 nan 8.290 nan 0.000 0.498 74 T N 0.765 115.350 114.554 0.052 0.000 2.767 74 T HA 0.519 4.868 4.350 -0.002 0.000 0.288 74 T C 0.846 175.631 174.700 0.143 0.000 0.963 74 T CA -0.196 61.948 62.100 0.074 0.000 1.019 74 T CB 1.507 70.394 68.868 0.032 0.000 0.923 74 T HN 0.966 nan 8.240 nan 0.000 0.468 75 V N 4.013 123.997 119.914 0.116 0.000 2.644 75 V HA 0.042 4.160 4.120 -0.002 0.000 0.305 75 V C 0.504 176.569 176.094 -0.049 0.000 1.053 75 V CA 0.350 62.646 62.300 -0.008 0.000 1.186 75 V CB 0.296 32.048 31.823 -0.118 0.000 0.895 75 V HN 0.839 nan 8.190 nan 0.000 0.490 76 D N 3.585 123.906 120.400 -0.132 0.000 2.473 76 D HA 0.299 4.937 4.640 -0.002 0.000 0.253 76 D C -0.049 176.185 176.300 -0.110 0.000 1.233 76 D CA -0.505 53.416 54.000 -0.133 0.000 0.908 76 D CB 1.062 41.912 40.800 0.082 0.000 1.170 76 D HN 0.417 nan 8.370 nan 0.000 0.558 77 Y N 2.197 122.575 120.300 0.130 0.000 2.546 77 Y HA 0.324 4.872 4.550 -0.003 0.000 0.287 77 Y C 1.584 177.740 175.900 0.427 0.000 1.158 77 Y CA 0.626 58.916 58.100 0.317 0.000 1.307 77 Y CB 0.070 38.761 38.460 0.384 0.000 1.036 77 Y HN 0.611 nan 8.280 nan 0.000 0.532 78 G N -0.388 108.626 108.800 0.356 0.000 3.209 78 G HA2 0.091 4.049 3.960 -0.002 0.000 0.686 78 G HA3 0.091 4.049 3.960 -0.002 0.000 0.686 78 G C 0.659 175.507 174.900 -0.086 0.000 1.065 78 G CA -0.524 44.662 45.100 0.143 0.000 0.812 78 G HN 0.437 nan 8.290 nan 0.000 0.573 79 A N 1.837 124.547 122.820 -0.184 0.000 1.908 79 A HA 0.255 4.574 4.320 -0.002 0.000 0.218 79 A C 2.890 180.032 177.584 -0.737 0.000 1.181 79 A CA 3.253 55.101 52.037 -0.315 0.000 0.627 79 A CB -0.707 18.233 19.000 -0.100 0.000 0.818 79 A HN 2.491 nan 8.150 nan 0.000 0.445 80 A N -0.988 121.204 122.820 -1.046 0.000 1.855 80 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 80 A C 2.025 179.194 177.584 -0.691 0.000 1.191 80 A CA 2.010 53.289 52.037 -1.263 0.000 0.613 80 A CB -0.985 17.468 19.000 -0.911 0.000 0.829 80 A HN 0.795 nan 8.150 nan 0.000 0.442 81 H N -0.111 118.608 119.070 -0.585 0.000 2.290 81 H HA -0.039 4.516 4.556 -0.002 0.000 0.298 81 H C 2.184 177.236 175.328 -0.459 0.000 1.087 81 H CA 2.322 58.064 56.048 -0.511 0.000 1.291 81 H CB -0.232 29.235 29.762 -0.492 0.000 1.369 81 H HN 0.393 nan 8.280 nan 0.000 0.492 82 A N 0.835 123.476 122.820 -0.298 0.000 1.908 82 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 82 A C 2.602 179.893 177.584 -0.487 0.000 1.181 82 A CA 1.879 53.614 52.037 -0.504 0.000 0.627 82 A CB -1.404 17.447 19.000 -0.249 0.000 0.818 82 A HN 0.658 nan 8.150 nan 0.000 0.445 83 A N -0.495 122.078 122.820 -0.412 0.000 1.930 83 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 83 A C 2.123 179.493 177.584 -0.356 0.000 1.175 83 A CA 1.908 53.754 52.037 -0.318 0.000 0.627 83 A CB -0.395 18.440 19.000 -0.276 0.000 0.815 83 A HN 0.568 nan 8.150 nan 0.000 0.443 84 K N -1.264 118.826 120.400 -0.516 0.000 2.097 84 K HA -0.155 4.163 4.320 -0.002 0.000 0.205 84 K C 1.486 177.680 176.600 -0.676 0.000 1.050 84 K CA 1.426 57.343 56.287 -0.616 0.000 0.938 84 K CB -0.180 31.824 32.500 -0.828 0.000 0.718 84 K HN 0.630 nan 8.250 nan 0.000 0.442 85 H N -1.363 117.446 119.070 -0.434 0.000 2.575 85 H HA 0.160 4.715 4.556 -0.002 0.000 0.267 85 H C 0.744 176.015 175.328 -0.096 0.000 0.966 85 H CA 0.838 56.725 56.048 -0.268 0.000 1.165 85 H CB 1.031 30.587 29.762 -0.343 0.000 1.433 85 H HN 0.493 nan 8.280 nan 0.000 0.544 86 G N 2.020 110.738 108.800 -0.138 0.000 2.212 86 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.255 86 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.255 86 G C -0.233 174.658 174.900 -0.016 0.000 1.062 86 G CA 0.572 45.660 45.100 -0.019 0.000 0.815 86 G HN 0.713 nan 8.290 nan 0.000 0.497 87 H N -2.249 116.656 119.070 -0.275 0.000 2.907 87 H HA 0.881 5.436 4.556 -0.002 0.000 0.361 87 H C 0.341 175.530 175.328 -0.231 0.000 1.194 87 H CA -0.538 55.241 56.048 -0.448 0.000 1.152 87 H CB 0.802 29.790 29.762 -1.290 0.000 1.867 87 H HN 0.898 nan 8.280 nan 0.000 0.561 88 A N 1.025 123.922 122.820 0.128 0.000 2.531 88 A HA 0.118 4.437 4.320 -0.002 0.000 0.236 88 A C 1.621 179.381 177.584 0.293 0.000 1.062 88 A CA 0.252 52.400 52.037 0.185 0.000 0.760 88 A CB -0.099 19.020 19.000 0.198 0.000 0.995 88 A HN 0.923 nan 8.150 nan 0.000 0.501 89 R N 0.917 121.499 120.500 0.137 0.000 2.093 89 R HA 0.049 4.388 4.340 -0.002 0.000 0.224 89 R C -0.613 175.610 176.300 -0.127 0.000 1.101 89 R CA 0.784 56.865 56.100 -0.032 0.000 0.979 89 R CB -0.038 30.054 30.300 -0.347 0.000 0.877 89 R HN 0.615 nan 8.270 nan 0.000 0.441 90 F N -0.720 119.363 119.950 0.222 0.000 2.458 90 F HA 0.532 5.057 4.527 -0.003 0.000 0.330 90 F C 1.006 176.888 175.800 0.136 0.000 1.082 90 F CA -0.390 57.680 58.000 0.117 0.000 0.995 90 F CB 1.909 40.957 39.000 0.080 0.000 1.170 90 F HN 0.037 nan 8.300 nan 0.000 0.478 91 G N 1.403 110.343 108.800 0.233 0.000 3.286 91 G HA2 0.478 4.436 3.960 -0.002 0.000 0.166 91 G HA3 0.478 4.436 3.960 -0.002 0.000 0.166 91 G C -0.518 174.452 174.900 0.117 0.000 1.155 91 G CA -0.937 44.282 45.100 0.198 0.000 0.871 91 G HN 0.446 nan 8.290 nan 0.000 0.637 92 R N -0.436 120.104 120.500 0.067 0.000 2.637 92 R HA 0.493 4.831 4.340 -0.002 0.000 0.269 92 R C -0.603 175.566 176.300 -0.218 0.000 1.089 92 R CA 0.072 56.107 56.100 -0.108 0.000 1.177 92 R CB 0.535 30.700 30.300 -0.225 0.000 1.091 92 R HN 0.329 nan 8.270 nan 0.000 0.540 93 T N 1.609 115.954 114.554 -0.348 0.000 2.823 93 T HA 0.430 4.778 4.350 -0.002 0.000 0.279 93 T C -1.118 173.300 174.700 -0.470 0.000 0.998 93 T CA -0.450 61.489 62.100 -0.267 0.000 0.994 93 T CB 0.524 69.307 68.868 -0.141 0.000 0.960 93 T HN 0.281 nan 8.240 nan 0.000 0.448 94 Y N 2.532 122.815 120.300 -0.028 0.000 2.499 94 Y HA 0.371 4.920 4.550 -0.002 0.000 0.347 94 Y C -1.549 174.314 175.900 -0.062 0.000 0.987 94 Y CA -2.358 55.717 58.100 -0.041 0.000 1.044 94 Y CB 1.718 40.146 38.460 -0.054 0.000 1.245 94 Y HN 0.386 nan 8.280 nan 0.000 0.461 95 P HA 0.090 nan 4.420 nan 0.000 0.220 95 P C 0.006 177.293 177.300 -0.021 0.000 1.152 95 P CA 1.384 64.496 63.100 0.019 0.000 0.812 95 P CB 0.749 32.458 31.700 0.014 0.000 0.792 96 G N -0.050 108.735 108.800 -0.024 0.000 3.434 96 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 96 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 96 G C 0.168 174.965 174.900 -0.171 0.000 1.099 96 G CA -0.503 44.519 45.100 -0.130 0.000 0.931 96 G HN 0.148 nan 8.290 nan 0.000 0.520 97 L N 1.183 122.258 121.223 -0.247 0.000 2.072 97 L HA 0.199 4.537 4.340 -0.002 0.000 0.205 97 L C 1.471 178.087 176.870 -0.423 0.000 1.079 97 L CA 1.173 55.813 54.840 -0.334 0.000 0.752 97 L CB -0.099 41.694 42.059 -0.443 0.000 0.906 97 L HN 0.503 nan 8.230 nan 0.000 0.436 98 L N -0.641 120.332 121.223 -0.417 0.000 2.502 98 L HA 0.238 4.576 4.340 -0.002 0.000 0.249 98 L C -1.959 174.700 176.870 -0.352 0.000 1.446 98 L CA -1.032 53.572 54.840 -0.394 0.000 0.887 98 L CB 1.291 43.069 42.059 -0.468 0.000 1.126 98 L HN -0.191 nan 8.230 nan 0.000 0.509 99 P HA -0.178 nan 4.420 nan 0.000 0.225 99 P C 1.281 178.453 177.300 -0.215 0.000 1.148 99 P CA 0.888 63.844 63.100 -0.239 0.000 0.779 99 P CB 0.194 31.794 31.700 -0.168 0.000 0.780 100 E N 0.170 120.251 120.200 -0.199 0.000 2.409 100 E HA -0.125 4.223 4.350 -0.002 0.000 0.198 100 E C 1.526 178.020 176.600 -0.177 0.000 1.024 100 E CA 0.768 57.077 56.400 -0.152 0.000 0.861 100 E CB -1.063 28.564 29.700 -0.122 0.000 0.788 100 E HN 0.336 nan 8.360 nan 0.000 0.521 101 L N 0.451 121.492 121.223 -0.303 0.000 2.456 101 L HA -0.053 4.286 4.340 -0.002 0.000 0.224 101 L C 2.216 178.966 176.870 -0.201 0.000 1.148 101 L CA 0.949 55.552 54.840 -0.395 0.000 0.825 101 L CB -0.241 41.226 42.059 -0.987 0.000 0.937 101 L HN 0.036 nan 8.230 nan 0.000 0.450 102 K N -0.053 120.253 120.400 -0.157 0.000 2.393 102 K HA 0.100 4.418 4.320 -0.002 0.000 0.193 102 K C 0.963 177.563 176.600 -0.001 0.000 1.026 102 K CA 0.249 56.507 56.287 -0.048 0.000 1.064 102 K CB 0.380 32.832 32.500 -0.079 0.000 0.833 102 K HN 0.231 nan 8.250 nan 0.000 0.521 103 R N -0.362 120.126 120.500 -0.021 0.000 2.659 103 R HA 0.144 4.483 4.340 -0.002 0.000 0.418 103 R C 0.311 176.618 176.300 0.012 0.000 1.076 103 R CA 0.265 56.366 56.100 0.001 0.000 1.093 103 R CB 1.425 31.714 30.300 -0.018 0.000 1.400 103 R HN 0.302 nan 8.270 nan 0.000 0.583 104 G N -0.128 108.692 108.800 0.033 0.000 2.284 104 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.201 104 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.201 104 G C 0.509 175.424 174.900 0.025 0.000 0.998 104 G CA -0.439 44.686 45.100 0.041 0.000 0.651 104 G HN 0.494 nan 8.290 nan 0.000 0.489 105 G N -0.032 108.759 108.800 -0.015 0.000 2.634 105 G HA2 0.617 4.575 3.960 -0.002 0.000 0.255 105 G HA3 0.617 4.575 3.960 -0.002 0.000 0.255 105 G C 0.065 174.956 174.900 -0.015 0.000 1.205 105 G CA 0.152 45.228 45.100 -0.041 0.000 0.884 105 G HN 0.674 nan 8.290 nan 0.000 0.549 106 R N -1.216 119.262 120.500 -0.036 0.000 2.869 106 R HA 0.699 5.038 4.340 -0.002 0.000 0.263 106 R C -0.442 175.805 176.300 -0.088 0.000 1.066 106 R CA -0.789 55.306 56.100 -0.008 0.000 0.960 106 R CB 1.962 32.244 30.300 -0.029 0.000 1.221 106 R HN 0.691 nan 8.270 nan 0.000 0.474 107 I N -3.023 117.500 120.570 -0.078 0.000 3.095 107 I HA 0.547 4.716 4.170 -0.002 0.000 0.310 107 I C -1.029 174.974 176.117 -0.191 0.000 1.196 107 I CA -1.131 60.095 61.300 -0.123 0.000 0.985 107 I CB 2.624 40.605 38.000 -0.032 0.000 1.250 107 I HN 0.403 nan 8.210 nan 0.000 0.446 108 H N 4.016 123.091 119.070 0.010 0.000 2.481 108 H HA 0.590 5.145 4.556 -0.002 0.000 0.333 108 H C -0.876 174.440 175.328 -0.019 0.000 1.066 108 H CA -0.464 55.575 56.048 -0.016 0.000 1.209 108 H CB 2.406 32.147 29.762 -0.036 0.000 1.445 108 H HN 0.465 nan 8.280 nan 0.000 0.488 109 I N 4.915 125.543 120.570 0.097 0.000 2.354 109 I HA 0.240 4.409 4.170 -0.002 0.000 0.292 109 I C 0.190 176.344 176.117 0.062 0.000 0.989 109 I CA -0.405 60.929 61.300 0.057 0.000 1.188 109 I CB 1.307 39.342 38.000 0.058 0.000 1.342 109 I HN 0.324 nan 8.210 nan 0.000 0.457 110 I N 6.158 126.733 120.570 0.007 0.000 2.355 110 I HA 0.541 4.710 4.170 -0.002 0.000 0.288 110 I C 0.038 176.228 176.117 0.121 0.000 0.999 110 I CA -0.279 61.043 61.300 0.036 0.000 1.163 110 I CB 1.535 39.475 38.000 -0.100 0.000 1.316 110 I HN 0.598 nan 8.210 nan 0.000 0.454 111 A N 6.316 129.314 122.820 0.296 0.000 2.374 111 A HA 0.585 4.904 4.320 -0.002 0.000 0.317 111 A C -1.229 176.656 177.584 0.502 0.000 1.094 111 A CA -0.496 51.784 52.037 0.405 0.000 0.765 111 A CB 1.340 20.492 19.000 0.253 0.000 1.268 111 A HN 0.803 nan 8.150 nan 0.000 0.438 112 H N 1.586 120.874 119.070 0.364 0.000 2.569 112 H HA 0.570 5.124 4.556 -0.002 0.000 0.357 112 H C 0.740 176.077 175.328 0.015 0.000 1.153 112 H CA 0.641 56.758 56.048 0.114 0.000 1.193 112 H CB 1.714 31.366 29.762 -0.184 0.000 1.602 112 H HN 1.227 nan 8.280 nan 0.000 0.523 113 S N 2.326 117.637 115.700 -0.648 0.000 3.938 113 S HA -0.378 4.090 4.470 -0.002 0.000 0.624 113 S C 1.587 176.102 174.600 -0.141 0.000 2.186 113 S CA 1.874 59.815 58.200 -0.433 0.000 4.144 113 S CB -1.253 61.587 63.200 -0.599 0.000 0.230 113 S HN 0.920 nan 8.310 nan 0.000 0.755 114 Q N 0.871 120.642 119.800 -0.050 0.000 2.364 114 Q HA 0.019 4.357 4.340 -0.002 0.000 0.209 114 Q C 2.073 178.094 176.000 0.035 0.000 0.977 114 Q CA 1.571 57.403 55.803 0.047 0.000 0.885 114 Q CB -1.007 27.845 28.738 0.189 0.000 0.941 114 Q HN 0.760 nan 8.270 nan 0.000 0.464 115 G N -0.534 108.276 108.800 0.015 0.000 2.462 115 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.220 115 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.220 115 G C 1.180 176.133 174.900 0.089 0.000 1.121 115 G CA 0.620 45.741 45.100 0.036 0.000 0.758 115 G HN 0.514 nan 8.290 nan 0.000 0.559 116 G N 0.091 108.940 108.800 0.082 0.000 2.408 116 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.217 116 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.217 116 G C 1.758 176.763 174.900 0.175 0.000 1.150 116 G CA 0.925 46.115 45.100 0.149 0.000 0.776 116 G HN 0.512 nan 8.290 nan 0.000 0.542 117 Q N -0.240 119.603 119.800 0.071 0.000 2.079 117 Q HA -0.065 4.274 4.340 -0.002 0.000 0.200 117 Q C 2.868 178.932 176.000 0.106 0.000 0.974 117 Q CA 1.618 57.478 55.803 0.095 0.000 0.840 117 Q CB -0.242 28.530 28.738 0.056 0.000 0.898 117 Q HN 0.413 nan 8.270 nan 0.000 0.430 118 T N 1.034 115.646 114.554 0.097 0.000 2.746 118 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 118 T C 1.933 176.683 174.700 0.082 0.000 1.039 118 T CA 1.246 63.397 62.100 0.086 0.000 1.142 118 T CB -0.303 68.603 68.868 0.062 0.000 0.866 118 T HN 0.383 nan 8.240 nan 0.000 0.444 119 A N 1.811 124.698 122.820 0.111 0.000 1.877 119 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 119 A C 2.394 180.060 177.584 0.138 0.000 1.186 119 A CA 1.518 53.626 52.037 0.119 0.000 0.620 119 A CB -0.530 18.564 19.000 0.157 0.000 0.822 119 A HN 0.406 nan 8.150 nan 0.000 0.443 120 R N -1.441 119.187 120.500 0.214 0.000 2.081 120 R HA -0.093 4.245 4.340 -0.002 0.000 0.235 120 R C 2.338 178.682 176.300 0.074 0.000 1.131 120 R CA 1.735 57.980 56.100 0.240 0.000 0.960 120 R CB -0.365 30.117 30.300 0.302 0.000 0.856 120 R HN 0.661 nan 8.270 nan 0.000 0.436 121 M N 0.473 120.078 119.600 0.007 0.000 2.175 121 M HA -0.133 4.346 4.480 -0.002 0.000 0.264 121 M C 1.990 178.267 176.300 -0.039 0.000 1.063 121 M CA 1.279 56.529 55.300 -0.084 0.000 1.119 121 M CB 0.014 32.592 32.600 -0.037 0.000 1.377 121 M HN 0.167 nan 8.290 nan 0.000 0.415 122 L N -0.009 121.204 121.223 -0.017 0.000 2.046 122 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 122 L C 2.039 178.854 176.870 -0.093 0.000 1.077 122 L CA 1.608 56.415 54.840 -0.055 0.000 0.747 122 L CB -0.751 41.297 42.059 -0.018 0.000 0.896 122 L HN 0.140 nan 8.230 nan 0.000 0.432 123 V N -1.084 118.798 119.914 -0.053 0.000 2.343 123 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 123 V C 2.763 178.841 176.094 -0.026 0.000 1.051 123 V CA 1.822 64.084 62.300 -0.062 0.000 1.036 123 V CB -0.737 31.096 31.823 0.017 0.000 0.654 123 V HN 0.645 nan 8.190 nan 0.000 0.451 124 S N -0.453 115.250 115.700 0.006 0.000 2.359 124 S HA -0.159 4.310 4.470 -0.002 0.000 0.224 124 S C 1.942 176.595 174.600 0.089 0.000 1.035 124 S CA 1.736 59.963 58.200 0.045 0.000 1.018 124 S CB -0.309 62.882 63.200 -0.015 0.000 0.876 124 S HN 0.501 nan 8.310 nan 0.000 0.448 125 L N 0.763 122.022 121.223 0.060 0.000 2.056 125 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 125 L C 2.483 179.323 176.870 -0.051 0.000 1.078 125 L CA 0.973 55.841 54.840 0.047 0.000 0.749 125 L CB -0.502 41.517 42.059 -0.067 0.000 0.901 125 L HN 0.339 nan 8.230 nan 0.000 0.433 126 L N -0.675 120.467 121.223 -0.135 0.000 2.017 126 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 126 L C 2.790 179.605 176.870 -0.093 0.000 1.073 126 L CA 1.229 55.966 54.840 -0.172 0.000 0.745 126 L CB -0.494 41.351 42.059 -0.356 0.000 0.894 126 L HN 0.277 nan 8.230 nan 0.000 0.432 127 E N 0.004 120.167 120.200 -0.062 0.000 2.072 127 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 127 E C 1.528 178.132 176.600 0.007 0.000 0.985 127 E CA 1.062 57.452 56.400 -0.017 0.000 0.801 127 E CB -0.122 29.607 29.700 0.049 0.000 0.750 127 E HN 0.577 nan 8.360 nan 0.000 0.452 128 N N -0.489 118.243 118.700 0.053 0.000 2.227 128 N HA 0.085 4.824 4.740 -0.002 0.000 0.196 128 N C 1.105 176.680 175.510 0.108 0.000 1.142 128 N CA 0.760 53.860 53.050 0.085 0.000 0.887 128 N CB 1.738 40.305 38.487 0.132 0.000 1.022 128 N HN 0.117 nan 8.380 nan 0.000 0.500 129 G N 1.322 110.193 108.800 0.118 0.000 2.569 129 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.259 129 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.259 129 G C -0.480 174.576 174.900 0.259 0.000 1.263 129 G CA 0.167 45.375 45.100 0.180 0.000 0.928 129 G HN 0.391 nan 8.290 nan 0.000 0.572 130 S N -0.973 114.890 115.700 0.271 0.000 2.779 130 S HA 0.515 4.983 4.470 -0.002 0.000 0.293 130 S C 0.747 175.401 174.600 0.090 0.000 1.150 130 S CA 0.797 59.105 58.200 0.180 0.000 1.057 130 S CB 1.524 64.816 63.200 0.153 0.000 1.021 130 S HN 0.925 nan 8.310 nan 0.000 0.485 131 Q N 2.915 122.750 119.800 0.059 0.000 2.084 131 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 131 Q C 1.638 177.645 176.000 0.013 0.000 0.978 131 Q CA 2.081 57.907 55.803 0.039 0.000 0.844 131 Q CB -0.155 28.600 28.738 0.028 0.000 0.898 131 Q HN 0.928 nan 8.270 nan 0.000 0.426 132 E N -0.274 119.906 120.200 -0.033 0.000 2.058 132 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 132 E C 1.797 178.372 176.600 -0.041 0.000 0.997 132 E CA 1.334 57.699 56.400 -0.058 0.000 0.801 132 E CB 0.131 29.743 29.700 -0.147 0.000 0.746 132 E HN 0.341 nan 8.360 nan 0.000 0.450 133 E N 0.373 120.510 120.200 -0.105 0.000 2.106 133 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 133 E C 2.197 178.823 176.600 0.043 0.000 0.984 133 E CA 0.718 57.038 56.400 -0.134 0.000 0.806 133 E CB -0.171 29.253 29.700 -0.459 0.000 0.750 133 E HN 0.304 nan 8.360 nan 0.000 0.458 134 R N 0.756 121.298 120.500 0.069 0.000 2.073 134 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 134 R C 2.278 178.639 176.300 0.102 0.000 1.134 134 R CA 1.296 57.459 56.100 0.105 0.000 0.952 134 R CB -0.183 30.174 30.300 0.094 0.000 0.850 134 R HN 0.285 nan 8.270 nan 0.000 0.433 135 E N -0.419 119.833 120.200 0.087 0.000 2.106 135 E HA -0.219 4.129 4.350 -0.002 0.000 0.192 135 E C 1.740 178.413 176.600 0.120 0.000 0.984 135 E CA 1.016 57.465 56.400 0.082 0.000 0.806 135 E CB -0.170 29.566 29.700 0.059 0.000 0.750 135 E HN 0.349 nan 8.360 nan 0.000 0.458 136 Y N 1.461 121.774 120.300 0.022 0.000 2.200 136 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 136 Y C 2.337 178.299 175.900 0.102 0.000 1.137 136 Y CA 1.374 59.501 58.100 0.046 0.000 1.163 136 Y CB -0.290 38.113 38.460 -0.096 0.000 0.988 136 Y HN -0.010 nan 8.280 nan 0.000 0.518 137 A N 0.163 123.149 122.820 0.277 0.000 1.933 137 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 137 A C 2.276 179.934 177.584 0.123 0.000 1.175 137 A CA 1.985 54.150 52.037 0.213 0.000 0.628 137 A CB -0.715 18.399 19.000 0.190 0.000 0.814 137 A HN 0.519 nan 8.150 nan 0.000 0.444 138 K N -0.477 119.978 120.400 0.091 0.000 2.062 138 K HA 0.005 4.324 4.320 -0.002 0.000 0.205 138 K C 2.134 178.735 176.600 0.003 0.000 1.051 138 K CA 1.094 57.410 56.287 0.047 0.000 0.941 138 K CB -0.301 32.223 32.500 0.041 0.000 0.719 138 K HN 0.344 nan 8.250 nan 0.000 0.440 139 A N 0.244 123.052 122.820 -0.019 0.000 1.930 139 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 139 A C 1.182 178.603 177.584 -0.271 0.000 1.175 139 A CA 1.464 53.422 52.037 -0.132 0.000 0.627 139 A CB -0.556 18.358 19.000 -0.144 0.000 0.815 139 A HN 0.447 nan 8.150 nan 0.000 0.443 140 H N -1.823 117.092 119.070 -0.259 0.000 2.586 140 H HA 0.178 4.733 4.556 -0.001 0.000 0.273 140 H C 0.471 175.752 175.328 -0.077 0.000 0.997 140 H CA 0.240 56.152 56.048 -0.226 0.000 1.177 140 H CB 0.022 29.540 29.762 -0.408 0.000 1.471 140 H HN 0.560 nan 8.280 nan 0.000 0.538 141 N N 0.496 119.225 118.700 0.049 0.000 2.714 141 N HA -0.166 4.573 4.740 -0.002 0.000 0.253 141 N C -0.767 174.805 175.510 0.103 0.000 1.024 141 N CA 0.773 53.859 53.050 0.061 0.000 0.726 141 N CB -1.188 37.317 38.487 0.031 0.000 0.908 141 N HN 0.252 nan 8.380 nan 0.000 0.542 142 V N -2.283 117.716 119.914 0.142 0.000 3.019 142 V HA 0.868 4.987 4.120 -0.002 0.000 0.317 142 V C 0.885 177.083 176.094 0.173 0.000 1.094 142 V CA -0.387 62.016 62.300 0.171 0.000 1.000 142 V CB 1.596 33.551 31.823 0.220 0.000 1.060 142 V HN 0.469 nan 8.190 nan 0.000 0.443 143 S N 2.167 117.980 115.700 0.189 0.000 2.589 143 S HA 0.589 5.058 4.470 -0.002 0.000 0.265 143 S C -0.523 174.204 174.600 0.211 0.000 1.342 143 S CA -0.316 57.997 58.200 0.188 0.000 1.005 143 S CB 0.991 64.313 63.200 0.204 0.000 0.909 143 S HN 1.362 nan 8.310 nan 0.000 0.555 144 L N 1.559 122.902 121.223 0.201 0.000 2.409 144 L HA 0.559 4.897 4.340 -0.002 0.000 0.272 144 L C 0.029 177.027 176.870 0.213 0.000 0.980 144 L CA -0.169 54.813 54.840 0.235 0.000 0.826 144 L CB 2.015 44.203 42.059 0.215 0.000 1.268 144 L HN 0.940 nan 8.230 nan 0.000 0.407 145 S N 5.138 120.979 115.700 0.236 0.000 2.562 145 S HA 0.289 4.758 4.470 -0.002 0.000 0.281 145 S C -1.680 172.879 174.600 -0.069 0.000 1.333 145 S CA -0.589 57.635 58.200 0.040 0.000 1.052 145 S CB 0.883 63.978 63.200 -0.174 0.000 0.884 145 S HN 0.656 nan 8.310 nan 0.000 0.506 146 P HA -0.086 nan 4.420 nan 0.000 0.219 146 P C 1.449 178.604 177.300 -0.242 0.000 1.146 146 P CA 0.418 63.488 63.100 -0.049 0.000 0.808 146 P CB 0.045 31.732 31.700 -0.022 0.000 0.779 147 L N -1.578 119.215 121.223 -0.716 0.000 2.187 147 L HA -0.118 4.220 4.340 -0.002 0.000 0.213 147 L C 1.436 177.951 176.870 -0.592 0.000 1.100 147 L CA 1.910 56.144 54.840 -1.009 0.000 0.765 147 L CB -1.166 39.899 42.059 -1.656 0.000 0.904 147 L HN -0.110 nan 8.230 nan 0.000 0.437 148 F N -0.735 119.139 119.950 -0.126 0.000 2.765 148 F HA 0.163 4.688 4.527 -0.002 0.000 0.302 148 F C 2.101 177.914 175.800 0.023 0.000 1.111 148 F CA -0.059 57.921 58.000 -0.033 0.000 1.359 148 F CB -0.647 38.360 39.000 0.012 0.000 1.097 148 F HN 0.184 nan 8.300 nan 0.000 0.577 149 E N 0.457 120.754 120.200 0.162 0.000 2.107 149 E HA 0.225 4.573 4.350 -0.002 0.000 0.191 149 E C 1.435 178.056 176.600 0.034 0.000 0.982 149 E CA 0.652 57.122 56.400 0.116 0.000 0.809 149 E CB -0.181 29.598 29.700 0.131 0.000 0.756 149 E HN 0.321 nan 8.360 nan 0.000 0.459 150 G N -0.843 107.963 108.800 0.010 0.000 2.712 150 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.683 150 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.683 150 G C 0.544 175.262 174.900 -0.304 0.000 1.320 150 G CA -0.472 44.588 45.100 -0.066 0.000 0.847 150 G HN 0.730 nan 8.290 nan 0.000 0.553 151 G N -1.208 107.432 108.800 -0.267 0.000 2.153 151 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.252 151 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.252 151 G C 0.222 174.691 174.900 -0.719 0.000 0.994 151 G CA 1.662 46.541 45.100 -0.368 0.000 0.698 151 G HN 1.736 nan 8.290 nan 0.000 0.521 152 H N -0.050 118.722 119.070 -0.497 0.000 2.573 152 H HA 0.802 5.356 4.556 -0.003 0.000 0.351 152 H C 0.101 174.926 175.328 -0.838 0.000 1.163 152 H CA -0.647 55.038 56.048 -0.605 0.000 1.205 152 H CB 1.352 30.956 29.762 -0.263 0.000 1.605 152 H HN 0.501 nan 8.280 nan 0.000 0.525 153 H N 2.223 121.334 119.070 0.068 0.000 3.099 153 H HA 0.134 4.689 4.556 -0.002 0.000 0.342 153 H C -1.122 174.244 175.328 0.063 0.000 1.054 153 H CA -0.673 55.350 56.048 -0.042 0.000 1.328 153 H CB 0.864 30.622 29.762 -0.008 0.000 1.876 153 H HN 0.884 nan 8.280 nan 0.000 0.495 154 F N -0.564 119.449 119.950 0.105 0.000 3.145 154 F HA 0.333 4.859 4.527 -0.003 0.000 0.358 154 F C -1.479 174.307 175.800 -0.023 0.000 1.216 154 F CA -0.430 57.588 58.000 0.030 0.000 0.984 154 F CB 0.310 39.308 39.000 -0.003 0.000 1.479 154 F HN 0.108 nan 8.300 nan 0.000 0.506 155 V N 3.563 123.519 119.914 0.070 0.000 2.318 155 V HA 0.165 4.283 4.120 -0.002 0.000 0.271 155 V C 0.844 176.917 176.094 -0.034 0.000 1.030 155 V CA -0.412 61.904 62.300 0.027 0.000 0.844 155 V CB 1.206 32.983 31.823 -0.076 0.000 1.015 155 V HN 0.465 nan 8.190 nan 0.000 0.460 156 L N 5.028 126.221 121.223 -0.050 0.000 2.179 156 L HA 0.180 4.519 4.340 -0.002 0.000 0.208 156 L C 1.058 177.953 176.870 0.042 0.000 1.096 156 L CA 1.536 56.361 54.840 -0.023 0.000 0.779 156 L CB 0.149 42.133 42.059 -0.126 0.000 0.922 156 L HN 0.818 nan 8.230 nan 0.000 0.443 157 S N -2.352 113.350 115.700 0.005 0.000 2.570 157 S HA 0.684 5.153 4.470 -0.002 0.000 0.270 157 S C -1.144 173.403 174.600 -0.090 0.000 1.149 157 S CA -0.756 57.436 58.200 -0.013 0.000 0.837 157 S CB 1.623 64.925 63.200 0.170 0.000 1.124 157 S HN -0.154 nan 8.310 nan 0.000 0.465 158 V N 1.864 121.643 119.914 -0.225 0.000 2.525 158 V HA 0.639 4.758 4.120 -0.002 0.000 0.299 158 V C -0.579 175.548 176.094 0.054 0.000 1.034 158 V CA -0.310 61.934 62.300 -0.094 0.000 0.863 158 V CB 1.862 33.591 31.823 -0.157 0.000 0.999 158 V HN 1.056 nan 8.190 nan 0.000 0.423 159 T N 3.294 117.950 114.554 0.170 0.000 2.792 159 T HA 0.579 4.928 4.350 -0.002 0.000 0.280 159 T C 0.021 174.951 174.700 0.384 0.000 0.990 159 T CA -0.433 61.839 62.100 0.286 0.000 0.960 159 T CB 1.436 70.444 68.868 0.233 0.000 0.939 159 T HN 0.867 nan 8.240 nan 0.000 0.439 160 T N 1.175 116.039 114.554 0.516 0.000 2.855 160 T HA 0.790 5.138 4.350 -0.002 0.000 0.281 160 T C -0.431 174.548 174.700 0.466 0.000 1.007 160 T CA -0.830 61.557 62.100 0.479 0.000 1.009 160 T CB 0.594 69.807 68.868 0.575 0.000 0.983 160 T HN 0.465 nan 8.240 nan 0.000 0.455 161 I N 2.344 123.131 120.570 0.363 0.000 2.439 161 I HA 0.542 4.710 4.170 -0.002 0.000 0.285 161 I C 0.711 176.934 176.117 0.178 0.000 1.021 161 I CA -1.087 60.411 61.300 0.329 0.000 1.091 161 I CB 1.515 39.717 38.000 0.336 0.000 1.242 161 I HN 1.102 nan 8.210 nan 0.000 0.439 162 A N 3.505 126.414 122.820 0.147 0.000 2.822 162 A HA -0.157 4.161 4.320 -0.002 0.000 0.287 162 A C 0.424 178.012 177.584 0.006 0.000 1.479 162 A CA 0.866 52.948 52.037 0.075 0.000 0.779 162 A CB -2.409 16.605 19.000 0.024 0.000 1.022 162 A HN 0.653 nan 8.150 nan 0.000 0.532 163 T N 2.278 116.804 114.554 -0.045 0.000 2.817 163 T HA 0.503 4.852 4.350 -0.002 0.000 0.293 163 T C -2.046 172.489 174.700 -0.275 0.000 0.964 163 T CA -0.533 61.434 62.100 -0.222 0.000 1.085 163 T CB 1.265 69.857 68.868 -0.460 0.000 0.921 163 T HN 0.367 nan 8.240 nan 0.000 0.502 164 P HA 0.177 nan 4.420 nan 0.000 0.231 164 P C 0.647 177.859 177.300 -0.146 0.000 1.811 164 P CA -0.320 62.716 63.100 -0.106 0.000 1.051 164 P CB 0.034 31.732 31.700 -0.003 0.000 1.951 165 H N 0.628 119.644 119.070 -0.091 0.000 2.456 165 H HA -0.063 4.492 4.556 -0.002 0.000 0.296 165 H C 0.430 175.700 175.328 -0.097 0.000 1.079 165 H CA 1.381 57.345 56.048 -0.141 0.000 1.322 165 H CB 0.104 29.689 29.762 -0.295 0.000 1.388 165 H HN 0.383 nan 8.280 nan 0.000 0.538 166 D N -0.405 120.021 120.400 0.044 0.000 2.501 166 D HA 0.254 4.892 4.640 -0.002 0.000 0.226 166 D C 1.091 177.492 176.300 0.168 0.000 1.198 166 D CA 0.578 54.639 54.000 0.102 0.000 0.830 166 D CB 0.912 41.791 40.800 0.132 0.000 1.014 166 D HN 0.424 nan 8.370 nan 0.000 0.496 167 G N 0.538 109.386 108.800 0.080 0.000 2.760 167 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.246 167 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.246 167 G C -0.305 174.676 174.900 0.135 0.000 1.359 167 G CA -0.272 44.868 45.100 0.067 0.000 0.861 167 G HN 0.232 nan 8.290 nan 0.000 0.541 168 T N -1.742 112.861 114.554 0.082 0.000 2.886 168 T HA 0.651 5.000 4.350 -0.002 0.000 0.292 168 T C 1.675 176.400 174.700 0.041 0.000 1.012 168 T CA 1.089 63.257 62.100 0.113 0.000 0.982 168 T CB 1.221 70.130 68.868 0.068 0.000 1.018 168 T HN 1.952 nan 8.240 nan 0.000 0.451 169 T N 3.112 117.736 114.554 0.118 0.000 3.113 169 T HA -0.026 4.322 4.350 -0.002 0.000 0.263 169 T C 1.952 176.636 174.700 -0.026 0.000 1.143 169 T CA 0.507 62.617 62.100 0.016 0.000 1.090 169 T CB -0.335 68.610 68.868 0.129 0.000 0.922 169 T HN 0.411 nan 8.240 nan 0.000 0.521 170 L N 1.657 122.872 121.223 -0.013 0.000 2.081 170 L HA -0.056 4.283 4.340 -0.002 0.000 0.212 170 L C 2.501 179.006 176.870 -0.608 0.000 1.080 170 L CA 1.406 56.179 54.840 -0.112 0.000 0.754 170 L CB -0.697 41.387 42.059 0.041 0.000 0.893 170 L HN 0.216 nan 8.230 nan 0.000 0.433 171 V N 0.028 119.406 119.914 -0.895 0.000 2.688 171 V HA -0.248 3.871 4.120 -0.002 0.000 0.256 171 V C 1.857 177.425 176.094 -0.876 0.000 1.084 171 V CA 1.675 63.045 62.300 -1.550 0.000 1.103 171 V CB -0.994 30.255 31.823 -0.956 0.000 0.688 171 V HN 0.562 nan 8.190 nan 0.000 0.480 172 N N -0.524 117.832 118.700 -0.573 0.000 2.398 172 N HA 0.118 4.857 4.740 -0.002 0.000 0.188 172 N C 0.715 175.954 175.510 -0.451 0.000 1.122 172 N CA 0.068 52.863 53.050 -0.424 0.000 0.866 172 N CB 0.118 38.319 38.487 -0.478 0.000 0.970 172 N HN 0.470 nan 8.380 nan 0.000 0.462 173 M N 0.907 120.047 119.600 -0.766 0.000 2.245 173 M HA -0.043 4.436 4.480 -0.002 0.000 0.344 173 M C 1.727 177.822 176.300 -0.342 0.000 1.170 173 M CA 0.045 54.720 55.300 -1.042 0.000 1.135 173 M CB 1.244 33.148 32.600 -1.161 0.000 1.574 173 M HN -0.166 nan 8.290 nan 0.000 0.452 174 V N 3.386 123.173 119.914 -0.212 0.000 2.324 174 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 174 V C 1.080 177.171 176.094 -0.005 0.000 1.060 174 V CA 2.723 64.992 62.300 -0.051 0.000 1.042 174 V CB -0.416 31.406 31.823 -0.002 0.000 0.650 174 V HN 1.048 nan 8.190 nan 0.000 0.450 175 D N -1.651 118.742 120.400 -0.012 0.000 2.615 175 D HA -0.006 4.633 4.640 -0.002 0.000 0.236 175 D C 1.306 177.657 176.300 0.084 0.000 1.233 175 D CA -0.476 53.546 54.000 0.036 0.000 0.829 175 D CB -0.470 40.341 40.800 0.019 0.000 1.024 175 D HN 0.410 nan 8.370 nan 0.000 0.490 176 F N 1.883 121.807 119.950 -0.044 0.000 2.091 176 F HA -0.267 4.258 4.527 -0.003 0.000 0.299 176 F C 1.885 177.796 175.800 0.185 0.000 1.103 176 F CA 1.660 59.671 58.000 0.019 0.000 1.228 176 F CB -0.523 38.456 39.000 -0.035 0.000 0.984 176 F HN -0.013 nan 8.300 nan 0.000 0.477 177 T N 0.197 114.837 114.554 0.143 0.000 2.635 177 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 177 T C 1.527 176.215 174.700 -0.020 0.000 1.040 177 T CA 1.853 64.035 62.100 0.137 0.000 1.156 177 T CB -0.443 68.602 68.868 0.295 0.000 0.863 177 T HN 0.277 nan 8.240 nan 0.000 0.430 178 D N 0.503 120.908 120.400 0.009 0.000 2.117 178 D HA -0.018 4.620 4.640 -0.002 0.000 0.198 178 D C 2.461 178.775 176.300 0.022 0.000 0.982 178 D CA 0.678 54.686 54.000 0.013 0.000 0.828 178 D CB -0.160 40.650 40.800 0.017 0.000 0.967 178 D HN 0.154 nan 8.370 nan 0.000 0.464 179 R N 0.164 120.673 120.500 0.014 0.000 2.115 179 R HA -0.063 4.276 4.340 -0.002 0.000 0.230 179 R C 2.215 178.519 176.300 0.007 0.000 1.111 179 R CA 0.237 56.392 56.100 0.092 0.000 0.976 179 R CB -1.080 29.280 30.300 0.101 0.000 0.870 179 R HN 0.285 nan 8.270 nan 0.000 0.445 180 F N 0.566 120.238 119.950 -0.464 0.000 2.134 180 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 180 F C 1.724 177.075 175.800 -0.748 0.000 1.097 180 F CA 1.305 58.859 58.000 -0.743 0.000 1.264 180 F CB -0.256 37.963 39.000 -1.303 0.000 1.001 180 F HN -0.157 nan 8.300 nan 0.000 0.479 181 F N 0.460 120.118 119.950 -0.486 0.000 2.456 181 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 181 F C 2.107 177.680 175.800 -0.379 0.000 1.104 181 F CA 0.976 58.624 58.000 -0.587 0.000 1.435 181 F CB -0.602 38.074 39.000 -0.540 0.000 1.078 181 F HN -0.058 nan 8.300 nan 0.000 0.546 182 D N -0.105 120.211 120.400 -0.140 0.000 2.224 182 D HA -0.108 4.530 4.640 -0.002 0.000 0.205 182 D C 2.268 178.210 176.300 -0.596 0.000 0.965 182 D CA 0.653 54.578 54.000 -0.125 0.000 0.852 182 D CB -0.273 40.614 40.800 0.145 0.000 0.947 182 D HN 0.189 nan 8.370 nan 0.000 0.494 183 L N 0.906 121.633 121.223 -0.826 0.000 2.056 183 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 183 L C 1.950 178.448 176.870 -0.620 0.000 1.078 183 L CA 1.637 55.805 54.840 -1.120 0.000 0.749 183 L CB -0.516 41.165 42.059 -0.630 0.000 0.901 183 L HN -0.125 nan 8.230 nan 0.000 0.433 184 Q N 0.217 119.684 119.800 -0.554 0.000 2.096 184 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 184 Q C 2.230 178.206 176.000 -0.040 0.000 0.982 184 Q CA 1.817 57.457 55.803 -0.272 0.000 0.850 184 Q CB -0.290 28.178 28.738 -0.451 0.000 0.901 184 Q HN 0.608 nan 8.270 nan 0.000 0.422 185 K N 0.306 120.693 120.400 -0.022 0.000 2.148 185 K HA -0.043 4.275 4.320 -0.002 0.000 0.204 185 K C 2.067 178.622 176.600 -0.075 0.000 1.050 185 K CA 1.018 57.333 56.287 0.047 0.000 0.942 185 K CB -0.104 32.445 32.500 0.082 0.000 0.724 185 K HN 0.122 nan 8.250 nan 0.000 0.446 186 A N 0.989 123.674 122.820 -0.225 0.000 1.930 186 A HA -0.093 4.225 4.320 -0.002 0.000 0.217 186 A C 2.324 179.843 177.584 -0.109 0.000 1.175 186 A CA 1.177 53.093 52.037 -0.200 0.000 0.627 186 A CB -0.457 18.293 19.000 -0.416 0.000 0.815 186 A HN 0.061 nan 8.150 nan 0.000 0.443 187 V N -0.021 119.841 119.914 -0.087 0.000 2.453 187 V HA -0.202 3.916 4.120 -0.002 0.000 0.247 187 V C 2.512 178.559 176.094 -0.078 0.000 1.048 187 V CA 1.637 63.941 62.300 0.008 0.000 1.049 187 V CB -0.669 31.241 31.823 0.144 0.000 0.672 187 V HN 0.560 nan 8.190 nan 0.000 0.457 188 L N -0.138 121.028 121.223 -0.094 0.000 2.046 188 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 188 L C 2.607 179.367 176.870 -0.184 0.000 1.077 188 L CA 2.016 56.752 54.840 -0.174 0.000 0.747 188 L CB -0.459 41.527 42.059 -0.122 0.000 0.896 188 L HN 0.424 nan 8.230 nan 0.000 0.432 189 E N 0.062 120.190 120.200 -0.121 0.000 2.110 189 E HA -0.237 4.111 4.350 -0.002 0.000 0.193 189 E C 2.186 178.678 176.600 -0.180 0.000 0.988 189 E CA 1.051 57.386 56.400 -0.110 0.000 0.804 189 E CB 0.013 29.681 29.700 -0.052 0.000 0.745 189 E HN 0.473 nan 8.360 nan 0.000 0.458 190 A N 0.829 123.529 122.820 -0.200 0.000 1.978 190 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 190 A C 2.155 179.331 177.584 -0.680 0.000 1.170 190 A CA 1.580 53.459 52.037 -0.263 0.000 0.636 190 A CB -0.420 18.514 19.000 -0.110 0.000 0.810 190 A HN 0.344 nan 8.150 nan 0.000 0.448 191 A N -1.970 120.348 122.820 -0.838 0.000 2.337 191 A HA 0.532 4.850 4.320 -0.002 0.000 0.227 191 A C 1.323 178.590 177.584 -0.527 0.000 1.259 191 A CA 0.993 52.332 52.037 -1.164 0.000 0.870 191 A CB -0.955 17.507 19.000 -0.897 0.000 0.927 191 A HN 2.014 nan 8.150 nan 0.000 0.497 192 A N -1.758 120.847 122.820 -0.358 0.000 2.905 192 A HA -0.117 4.201 4.320 -0.002 0.000 0.260 192 A C 0.195 177.679 177.584 -0.167 0.000 1.398 192 A CA 0.874 52.781 52.037 -0.217 0.000 0.840 192 A CB -2.488 16.386 19.000 -0.209 0.000 1.059 192 A HN 0.945 nan 8.150 nan 0.000 0.647 193 V N 0.052 119.887 119.914 -0.130 0.000 2.370 193 V HA 0.689 4.808 4.120 -0.002 0.000 0.283 193 V C 0.826 176.986 176.094 0.110 0.000 1.023 193 V CA -0.230 62.070 62.300 0.000 0.000 0.857 193 V CB 1.376 33.165 31.823 -0.056 0.000 0.985 193 V HN 1.362 nan 8.190 nan 0.000 0.443 194 A N 3.639 126.625 122.820 0.277 0.000 2.304 194 A HA 0.565 4.883 4.320 -0.002 0.000 0.271 194 A C 1.115 178.873 177.584 0.289 0.000 1.091 194 A CA 0.252 52.411 52.037 0.203 0.000 0.812 194 A CB 0.722 19.795 19.000 0.122 0.000 1.056 194 A HN 1.114 nan 8.150 nan 0.000 0.489 195 S N -0.112 115.690 115.700 0.169 0.000 2.540 195 S HA -0.018 4.451 4.470 -0.002 0.000 0.218 195 S C 0.533 175.189 174.600 0.094 0.000 0.977 195 S CA 0.336 58.644 58.200 0.180 0.000 0.918 195 S CB -0.208 63.056 63.200 0.107 0.000 0.806 195 S HN 0.838 nan 8.310 nan 0.000 0.496 196 N N 1.081 119.804 118.700 0.037 0.000 2.328 196 N HA 0.193 4.932 4.740 -0.002 0.000 0.247 196 N C -0.738 174.711 175.510 -0.102 0.000 1.165 196 N CA -0.299 52.735 53.050 -0.026 0.000 0.873 196 N CB 0.503 38.978 38.487 -0.019 0.000 1.125 196 N HN 0.242 nan 8.380 nan 0.000 0.513 197 V N 2.033 121.843 119.914 -0.174 0.000 2.540 197 V HA 0.453 4.572 4.120 -0.002 0.000 0.302 197 V C -2.223 173.590 176.094 -0.469 0.000 1.035 197 V CA -1.505 60.560 62.300 -0.391 0.000 0.873 197 V CB 2.532 33.942 31.823 -0.688 0.000 0.992 197 V HN 0.091 nan 8.190 nan 0.000 0.428 198 P HA 0.184 nan 4.420 nan 0.000 0.231 198 P C -0.695 176.459 177.300 -0.243 0.000 1.811 198 P CA -0.396 62.534 63.100 -0.283 0.000 1.051 198 P CB -0.350 31.223 31.700 -0.211 0.000 1.951 199 Y N 0.584 120.820 120.300 -0.106 0.000 2.810 199 Y HA -0.077 4.472 4.550 -0.002 0.000 0.332 199 Y C 2.305 178.163 175.900 -0.069 0.000 1.243 199 Y CA 0.868 58.947 58.100 -0.035 0.000 1.537 199 Y CB -0.193 38.290 38.460 0.039 0.000 1.265 199 Y HN 0.194 nan 8.280 nan 0.000 0.572 200 T N 0.540 115.175 114.554 0.135 0.000 2.851 200 T HA -0.067 4.281 4.350 -0.002 0.000 0.262 200 T C 0.807 175.538 174.700 0.051 0.000 1.043 200 T CA 0.973 63.105 62.100 0.054 0.000 1.140 200 T CB -0.233 68.663 68.868 0.048 0.000 0.872 200 T HN 0.679 nan 8.240 nan 0.000 0.446 201 S N 1.275 117.027 115.700 0.087 0.000 2.593 201 S HA 0.175 4.644 4.470 -0.002 0.000 0.269 201 S C 1.052 175.651 174.600 -0.003 0.000 1.334 201 S CA -0.691 57.520 58.200 0.018 0.000 1.015 201 S CB 1.230 64.414 63.200 -0.027 0.000 0.912 201 S HN 0.348 nan 8.310 nan 0.000 0.541 202 Q N 0.261 120.047 119.800 -0.023 0.000 2.079 202 Q HA -0.055 4.284 4.340 -0.002 0.000 0.200 202 Q C 1.076 177.114 176.000 0.063 0.000 0.974 202 Q CA 1.936 57.750 55.803 0.018 0.000 0.840 202 Q CB -0.415 28.351 28.738 0.047 0.000 0.898 202 Q HN 0.767 nan 8.270 nan 0.000 0.430 203 V N -2.072 117.787 119.914 -0.091 0.000 0.524 203 V HA -0.351 3.767 4.120 -0.002 0.000 0.092 203 V C -0.142 175.947 176.094 -0.007 0.000 2.204 203 V CA 2.299 64.475 62.300 -0.206 0.000 3.556 203 V CB -1.043 30.710 31.823 -0.117 0.000 0.846 203 V HN 0.544 nan 8.190 nan 0.000 0.884 204 Y N 1.593 121.977 120.300 0.140 0.000 2.344 204 Y HA 0.617 5.166 4.550 -0.002 0.000 0.328 204 Y C -0.741 175.362 175.900 0.339 0.000 1.067 204 Y CA -1.911 56.263 58.100 0.124 0.000 1.247 204 Y CB 1.241 39.706 38.460 0.009 0.000 1.113 204 Y HN 0.476 nan 8.280 nan 0.000 0.465 205 D N 4.423 125.144 120.400 0.535 0.000 2.339 205 D HA 0.123 4.761 4.640 -0.002 0.000 0.241 205 D C 0.276 176.820 176.300 0.407 0.000 1.183 205 D CA 0.006 54.263 54.000 0.429 0.000 0.859 205 D CB 0.367 41.344 40.800 0.294 0.000 1.067 205 D HN 0.402 nan 8.370 nan 0.000 0.484 206 F N 2.737 122.889 119.950 0.338 0.000 2.802 206 F HA 0.097 4.623 4.527 -0.003 0.000 0.300 206 F C 1.283 177.279 175.800 0.327 0.000 1.168 206 F CA 0.129 58.313 58.000 0.308 0.000 1.433 206 F CB -0.269 38.919 39.000 0.313 0.000 1.115 206 F HN 0.397 nan 8.300 nan 0.000 0.582 207 K N 0.490 121.146 120.400 0.427 0.000 3.278 207 K HA -0.221 4.097 4.320 -0.002 0.000 0.270 207 K C -0.092 176.729 176.600 0.368 0.000 0.955 207 K CA 0.180 56.681 56.287 0.357 0.000 0.723 207 K CB -2.040 30.658 32.500 0.329 0.000 1.382 207 K HN 0.336 nan 8.250 nan 0.000 0.461 208 L N 0.411 121.870 121.223 0.393 0.000 2.978 208 L HA 0.069 4.408 4.340 -0.002 0.000 0.239 208 L C 0.969 178.030 176.870 0.318 0.000 1.293 208 L CA -0.458 54.621 54.840 0.398 0.000 1.085 208 L CB 0.148 42.479 42.059 0.453 0.000 1.432 208 L HN 0.138 nan 8.230 nan 0.000 0.512 209 D N 0.747 121.301 120.400 0.256 0.000 2.123 209 D HA -0.240 4.398 4.640 -0.002 0.000 0.196 209 D C 2.292 178.686 176.300 0.157 0.000 0.992 209 D CA 1.269 55.393 54.000 0.207 0.000 0.833 209 D CB 0.070 40.990 40.800 0.200 0.000 0.954 209 D HN 0.430 nan 8.370 nan 0.000 0.455 210 Q N -0.175 119.660 119.800 0.058 0.000 2.170 210 Q HA -0.185 4.154 4.340 -0.002 0.000 0.203 210 Q C 1.530 177.403 176.000 -0.211 0.000 0.976 210 Q CA 1.198 56.904 55.803 -0.161 0.000 0.858 210 Q CB -0.970 27.360 28.738 -0.679 0.000 0.907 210 Q HN 0.530 nan 8.270 nan 0.000 0.433 211 W N 0.554 121.888 121.300 0.056 0.000 3.290 211 W HA 0.368 5.027 4.660 -0.002 0.000 0.287 211 W C 0.999 177.584 176.519 0.110 0.000 1.288 211 W CA 0.178 57.575 57.345 0.087 0.000 1.725 211 W CB 0.449 29.953 29.460 0.073 0.000 1.103 211 W HN 0.404 nan 8.180 nan 0.000 0.670 212 G N 1.400 110.377 108.800 0.295 0.000 2.176 212 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.252 212 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.252 212 G C -0.327 174.712 174.900 0.232 0.000 1.024 212 G CA -0.183 45.054 45.100 0.228 0.000 0.755 212 G HN 0.189 nan 8.290 nan 0.000 0.507 213 L N -0.273 121.119 121.223 0.282 0.000 2.329 213 L HA 0.904 5.242 4.340 -0.002 0.000 0.279 213 L C 0.638 177.693 176.870 0.309 0.000 1.014 213 L CA -1.093 53.920 54.840 0.287 0.000 0.814 213 L CB 1.848 44.086 42.059 0.297 0.000 1.257 213 L HN 0.521 nan 8.230 nan 0.000 0.424 214 R N 1.580 122.242 120.500 0.269 0.000 2.664 214 R HA 0.416 4.755 4.340 -0.002 0.000 0.260 214 R C -1.283 174.885 176.300 -0.220 0.000 1.062 214 R CA -1.052 55.118 56.100 0.116 0.000 0.902 214 R CB 1.320 31.671 30.300 0.084 0.000 1.258 214 R HN 0.506 nan 8.270 nan 0.000 0.465 215 R N 2.055 122.095 120.500 -0.767 0.000 2.522 215 R HA 0.045 4.383 4.340 -0.002 0.000 0.284 215 R C -0.431 175.626 176.300 -0.405 0.000 1.032 215 R CA 0.111 55.604 56.100 -1.010 0.000 1.049 215 R CB 0.747 30.395 30.300 -1.086 0.000 0.956 215 R HN 0.507 nan 8.270 nan 0.000 0.422 216 Q N 4.030 123.661 119.800 -0.281 0.000 2.317 216 Q HA 0.276 4.615 4.340 -0.002 0.000 0.229 216 Q C -2.160 173.737 176.000 -0.172 0.000 0.984 216 Q CA -2.101 53.604 55.803 -0.164 0.000 0.911 216 Q CB 0.646 29.321 28.738 -0.105 0.000 1.217 216 Q HN 0.531 nan 8.270 nan 0.000 0.501 217 P HA 0.040 nan 4.420 nan 0.000 0.263 217 P C 0.354 177.574 177.300 -0.133 0.000 1.195 217 P CA 0.967 64.001 63.100 -0.110 0.000 0.762 217 P CB 0.260 31.915 31.700 -0.075 0.000 0.799 218 G N 1.793 110.507 108.800 -0.143 0.000 2.148 218 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 218 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 218 G C 0.067 174.838 174.900 -0.214 0.000 0.981 218 G CA -0.059 44.946 45.100 -0.159 0.000 0.670 218 G HN 0.624 nan 8.290 nan 0.000 0.528 219 E N 0.975 121.027 120.200 -0.247 0.000 2.175 219 E HA 0.596 4.945 4.350 -0.002 0.000 0.278 219 E C 0.909 177.327 176.600 -0.304 0.000 0.969 219 E CA -0.035 56.191 56.400 -0.290 0.000 0.796 219 E CB 0.798 30.338 29.700 -0.266 0.000 1.104 219 E HN 0.436 nan 8.360 nan 0.000 0.395 220 S N 3.079 118.635 115.700 -0.239 0.000 2.645 220 S HA 0.166 4.635 4.470 -0.002 0.000 0.266 220 S C 0.706 175.146 174.600 -0.265 0.000 1.258 220 S CA -0.555 57.503 58.200 -0.236 0.000 0.990 220 S CB 0.460 63.586 63.200 -0.123 0.000 0.967 220 S HN 0.556 nan 8.310 nan 0.000 0.556 221 F N 0.809 120.654 119.950 -0.175 0.000 2.234 221 F HA 0.005 4.530 4.527 -0.002 0.000 0.299 221 F C 2.157 177.578 175.800 -0.631 0.000 1.087 221 F CA 1.086 58.786 58.000 -0.501 0.000 1.340 221 F CB -0.606 38.053 39.000 -0.569 0.000 1.031 221 F HN 0.541 nan 8.300 nan 0.000 0.500 222 D N -1.077 119.248 120.400 -0.125 0.000 2.092 222 D HA -0.226 4.413 4.640 -0.002 0.000 0.193 222 D C 2.319 178.591 176.300 -0.045 0.000 0.994 222 D CA 1.461 55.425 54.000 -0.060 0.000 0.828 222 D CB -0.636 40.164 40.800 0.000 0.000 0.963 222 D HN 0.296 nan 8.370 nan 0.000 0.450 223 H N -0.563 118.445 119.070 -0.103 0.000 2.353 223 H HA -0.175 4.380 4.556 -0.002 0.000 0.300 223 H C 2.084 177.385 175.328 -0.045 0.000 1.090 223 H CA 1.223 57.225 56.048 -0.077 0.000 1.327 223 H CB -0.243 29.473 29.762 -0.078 0.000 1.383 223 H HN 0.150 nan 8.280 nan 0.000 0.508 224 Y N 0.885 121.143 120.300 -0.070 0.000 2.145 224 Y HA -0.216 4.332 4.550 -0.003 0.000 0.286 224 Y C 2.156 178.001 175.900 -0.092 0.000 1.145 224 Y CA 1.345 59.384 58.100 -0.101 0.000 1.148 224 Y CB -0.872 37.475 38.460 -0.188 0.000 0.981 224 Y HN 0.057 nan 8.280 nan 0.000 0.507 225 F N 0.828 120.582 119.950 -0.326 0.000 2.216 225 F HA -0.146 4.379 4.527 -0.003 0.000 0.300 225 F C 2.325 177.636 175.800 -0.814 0.000 1.085 225 F CA 1.234 58.812 58.000 -0.703 0.000 1.326 225 F CB -1.015 37.709 39.000 -0.459 0.000 1.027 225 F HN 0.107 nan 8.300 nan 0.000 0.497 226 E N 0.147 120.148 120.200 -0.332 0.000 2.153 226 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 226 E C 2.371 178.742 176.600 -0.383 0.000 0.988 226 E CA 0.669 56.845 56.400 -0.373 0.000 0.811 226 E CB -0.281 29.234 29.700 -0.309 0.000 0.746 226 E HN 0.423 nan 8.360 nan 0.000 0.466 227 R N 0.140 120.434 120.500 -0.343 0.000 2.073 227 R HA 0.050 4.389 4.340 -0.002 0.000 0.229 227 R C 2.630 178.736 176.300 -0.323 0.000 1.120 227 R CA 0.581 56.526 56.100 -0.259 0.000 0.967 227 R CB -0.308 29.922 30.300 -0.118 0.000 0.862 227 R HN 0.166 nan 8.270 nan 0.000 0.436 228 L N 0.965 121.886 121.223 -0.503 0.000 2.083 228 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 228 L C 2.222 178.805 176.870 -0.479 0.000 1.083 228 L CA 1.472 56.003 54.840 -0.515 0.000 0.752 228 L CB -0.422 41.223 42.059 -0.689 0.000 0.899 228 L HN 0.159 nan 8.230 nan 0.000 0.433 229 K N 0.210 120.161 120.400 -0.748 0.000 2.211 229 K HA -0.153 4.166 4.320 -0.002 0.000 0.204 229 K C 1.775 178.274 176.600 -0.168 0.000 1.047 229 K CA 1.219 57.128 56.287 -0.630 0.000 0.935 229 K CB -0.065 32.042 32.500 -0.656 0.000 0.728 229 K HN 0.345 nan 8.250 nan 0.000 0.452 230 R N 0.601 120.995 120.500 -0.176 0.000 2.393 230 R HA 0.070 4.409 4.340 -0.002 0.000 0.244 230 R C 0.455 176.709 176.300 -0.076 0.000 0.920 230 R CA -0.117 55.932 56.100 -0.085 0.000 1.076 230 R CB 0.696 30.934 30.300 -0.104 0.000 1.119 230 R HN 0.075 nan 8.270 nan 0.000 0.524 231 S N -0.112 115.529 115.700 -0.097 0.000 2.713 231 S HA 0.338 4.806 4.470 -0.002 0.000 0.283 231 S C -1.995 172.482 174.600 -0.204 0.000 1.161 231 S CA -1.417 56.702 58.200 -0.135 0.000 0.999 231 S CB 1.813 64.920 63.200 -0.154 0.000 1.039 231 S HN -0.268 nan 8.310 nan 0.000 0.548 232 P HA -0.013 nan 4.420 nan 0.000 0.222 232 P C 1.268 178.082 177.300 -0.811 0.000 1.147 232 P CA 0.392 63.096 63.100 -0.660 0.000 0.790 232 P CB 0.013 31.096 31.700 -1.029 0.000 0.780 233 V N -1.790 117.678 119.914 -0.743 0.000 3.510 233 V HA -0.029 4.090 4.120 -0.002 0.000 0.270 233 V C 1.110 177.208 176.094 0.007 0.000 1.201 233 V CA 1.048 63.099 62.300 -0.415 0.000 1.166 233 V CB -0.785 30.910 31.823 -0.214 0.000 0.825 233 V HN 0.331 nan 8.190 nan 0.000 0.484 234 W N -0.476 120.684 121.300 -0.233 0.000 2.942 234 W HA 0.040 4.699 4.660 -0.002 0.000 0.260 234 W C 1.850 178.296 176.519 -0.121 0.000 1.101 234 W CA 0.863 58.132 57.345 -0.126 0.000 1.436 234 W CB 0.560 29.978 29.460 -0.070 0.000 0.883 234 W HN 0.422 nan 8.180 nan 0.000 0.646 235 T N -1.768 112.712 114.554 -0.123 0.000 3.022 235 T HA 0.095 4.443 4.350 -0.002 0.000 0.250 235 T C 1.091 175.679 174.700 -0.186 0.000 1.060 235 T CA 0.614 62.617 62.100 -0.161 0.000 1.013 235 T CB -0.012 68.805 68.868 -0.085 0.000 0.982 235 T HN -0.017 nan 8.240 nan 0.000 0.508 236 S N 1.528 117.103 115.700 -0.209 0.000 2.686 236 S HA 0.365 4.833 4.470 -0.002 0.000 0.270 236 S C 1.458 175.945 174.600 -0.189 0.000 1.194 236 S CA 0.118 58.219 58.200 -0.165 0.000 0.990 236 S CB 1.112 64.247 63.200 -0.108 0.000 1.029 236 S HN 0.396 nan 8.310 nan 0.000 0.560 237 T N -2.811 111.611 114.554 -0.221 0.000 3.067 237 T HA 0.099 4.448 4.350 -0.002 0.000 0.257 237 T C 0.431 175.015 174.700 -0.193 0.000 1.105 237 T CA 0.697 62.548 62.100 -0.415 0.000 1.104 237 T CB -0.565 67.919 68.868 -0.640 0.000 0.925 237 T HN 0.613 nan 8.240 nan 0.000 0.498 238 D N 3.037 123.344 120.400 -0.156 0.000 2.845 238 D HA 0.238 4.877 4.640 -0.002 0.000 0.235 238 D C -0.039 176.345 176.300 0.140 0.000 1.158 238 D CA -0.065 53.877 54.000 -0.097 0.000 0.990 238 D CB -0.462 40.161 40.800 -0.296 0.000 1.094 238 D HN 0.610 nan 8.370 nan 0.000 0.486 239 T N -3.549 111.080 114.554 0.125 0.000 2.843 239 T HA 0.604 4.953 4.350 -0.002 0.000 0.302 239 T C 1.105 175.883 174.700 0.130 0.000 1.232 239 T CA -0.399 61.774 62.100 0.123 0.000 1.009 239 T CB 1.276 70.132 68.868 -0.020 0.000 1.254 239 T HN -0.134 nan 8.240 nan 0.000 0.504 240 A N 0.820 123.721 122.820 0.135 0.000 1.930 240 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 240 A C 2.344 179.922 177.584 -0.010 0.000 1.175 240 A CA 1.701 53.818 52.037 0.133 0.000 0.627 240 A CB -0.858 18.278 19.000 0.228 0.000 0.815 240 A HN 0.931 nan 8.150 nan 0.000 0.443 241 R N -1.818 118.570 120.500 -0.187 0.000 2.096 241 R HA -0.238 4.101 4.340 -0.002 0.000 0.240 241 R C 2.063 178.213 176.300 -0.249 0.000 1.139 241 R CA 2.256 58.098 56.100 -0.430 0.000 0.952 241 R CB -0.565 29.116 30.300 -1.031 0.000 0.854 241 R HN 0.588 nan 8.270 nan 0.000 0.436 242 Y N 1.754 121.904 120.300 -0.249 0.000 2.163 242 Y HA -0.173 4.375 4.550 -0.002 0.000 0.288 242 Y C 1.677 177.530 175.900 -0.079 0.000 1.136 242 Y CA 1.957 59.959 58.100 -0.163 0.000 1.147 242 Y CB -0.280 38.110 38.460 -0.116 0.000 0.987 242 Y HN 0.158 nan 8.280 nan 0.000 0.509 243 D N -0.068 120.275 120.400 -0.095 0.000 2.263 243 D HA -0.135 4.504 4.640 -0.002 0.000 0.208 243 D C 2.000 178.229 176.300 -0.118 0.000 0.971 243 D CA 0.884 54.819 54.000 -0.109 0.000 0.867 243 D CB -0.297 40.549 40.800 0.078 0.000 0.929 243 D HN 0.379 nan 8.370 nan 0.000 0.492 244 L N 0.512 121.670 121.223 -0.108 0.000 2.313 244 L HA 0.036 4.375 4.340 -0.002 0.000 0.214 244 L C 0.877 177.659 176.870 -0.147 0.000 1.119 244 L CA 0.378 55.175 54.840 -0.072 0.000 0.809 244 L CB -0.352 41.682 42.059 -0.042 0.000 0.933 244 L HN -0.110 nan 8.230 nan 0.000 0.449 245 S N -2.221 113.329 115.700 -0.250 0.000 2.600 245 S HA 0.132 4.600 4.470 -0.002 0.000 0.265 245 S C 1.417 175.902 174.600 -0.193 0.000 1.325 245 S CA -0.131 57.914 58.200 -0.259 0.000 1.002 245 S CB 1.106 64.121 63.200 -0.308 0.000 0.921 245 S HN 0.021 nan 8.310 nan 0.000 0.554 246 V N 2.160 121.991 119.914 -0.138 0.000 2.343 246 V HA -0.190 3.929 4.120 -0.002 0.000 0.247 246 V C 2.974 179.007 176.094 -0.102 0.000 1.051 246 V CA 2.401 64.656 62.300 -0.076 0.000 1.036 246 V CB -1.555 30.202 31.823 -0.109 0.000 0.654 246 V HN 1.075 nan 8.190 nan 0.000 0.451 247 S N 0.724 116.339 115.700 -0.142 0.000 2.368 247 S HA -0.083 4.385 4.470 -0.002 0.000 0.224 247 S C 2.096 176.566 174.600 -0.216 0.000 1.029 247 S CA 1.323 59.451 58.200 -0.120 0.000 0.988 247 S CB -0.903 62.258 63.200 -0.064 0.000 0.838 247 S HN 0.536 nan 8.310 nan 0.000 0.462 248 G N 1.390 109.879 108.800 -0.518 0.000 2.408 248 G HA2 0.153 4.111 3.960 -0.002 0.000 0.217 248 G HA3 0.153 4.111 3.960 -0.002 0.000 0.217 248 G C 1.646 176.363 174.900 -0.305 0.000 1.150 248 G CA 0.667 45.261 45.100 -0.844 0.000 0.776 248 G HN 0.752 nan 8.290 nan 0.000 0.542 249 A N 0.533 123.236 122.820 -0.194 0.000 1.930 249 A HA -0.012 4.306 4.320 -0.002 0.000 0.217 249 A C 2.173 179.747 177.584 -0.016 0.000 1.175 249 A CA 1.938 53.935 52.037 -0.066 0.000 0.627 249 A CB -0.350 18.632 19.000 -0.030 0.000 0.815 249 A HN 0.349 nan 8.150 nan 0.000 0.443 250 E N 0.527 120.718 120.200 -0.015 0.000 2.077 250 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 250 E C 1.842 178.479 176.600 0.062 0.000 0.989 250 E CA 1.321 57.736 56.400 0.024 0.000 0.800 250 E CB -0.205 29.508 29.700 0.021 0.000 0.746 250 E HN 0.621 nan 8.360 nan 0.000 0.452 251 K N 0.452 120.898 120.400 0.078 0.000 2.097 251 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 251 K C 2.422 179.183 176.600 0.268 0.000 1.049 251 K CA 0.905 57.298 56.287 0.177 0.000 0.933 251 K CB -0.209 32.425 32.500 0.223 0.000 0.717 251 K HN 0.179 nan 8.250 nan 0.000 0.442 252 L N 1.486 122.820 121.223 0.186 0.000 2.056 252 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 252 L C 1.582 178.405 176.870 -0.079 0.000 1.078 252 L CA 1.377 56.285 54.840 0.112 0.000 0.749 252 L CB -0.209 41.884 42.059 0.056 0.000 0.901 252 L HN 0.163 nan 8.230 nan 0.000 0.433 253 N N -0.230 118.465 118.700 -0.008 0.000 2.289 253 N HA -0.182 4.557 4.740 -0.002 0.000 0.184 253 N C 1.736 177.259 175.510 0.023 0.000 1.016 253 N CA 0.837 53.872 53.050 -0.025 0.000 0.872 253 N CB -0.221 38.263 38.487 -0.005 0.000 0.973 253 N HN 0.444 nan 8.380 nan 0.000 0.433 254 Q N -0.618 119.249 119.800 0.112 0.000 2.226 254 Q HA -0.099 4.239 4.340 -0.002 0.000 0.204 254 Q C 1.645 177.798 176.000 0.255 0.000 0.975 254 Q CA 0.906 56.810 55.803 0.169 0.000 0.866 254 Q CB -0.055 28.802 28.738 0.197 0.000 0.915 254 Q HN 0.740 nan 8.270 nan 0.000 0.440 255 W N -1.439 119.913 121.300 0.088 0.000 2.835 255 W HA 0.295 4.954 4.660 -0.001 0.000 0.278 255 W C -0.144 176.440 176.519 0.109 0.000 1.075 255 W CA -0.113 57.291 57.345 0.098 0.000 1.439 255 W CB 0.294 29.824 29.460 0.117 0.000 0.927 255 W HN -0.308 nan 8.180 nan 0.000 0.604 256 V N 4.557 124.172 119.914 -0.498 0.000 2.322 256 V HA 0.188 4.306 4.120 -0.002 0.000 0.258 256 V C -0.122 175.877 176.094 -0.159 0.000 1.074 256 V CA 0.288 62.292 62.300 -0.493 0.000 0.909 256 V CB 0.105 31.529 31.823 -0.665 0.000 1.090 256 V HN 0.040 nan 8.190 nan 0.000 0.486 257 Q N 2.482 122.247 119.800 -0.058 0.000 2.297 257 Q HA 0.779 5.118 4.340 -0.002 0.000 0.269 257 Q C 0.035 176.004 176.000 -0.052 0.000 1.051 257 Q CA -0.850 54.938 55.803 -0.025 0.000 0.869 257 Q CB 2.076 30.821 28.738 0.012 0.000 1.346 257 Q HN 0.751 nan 8.270 nan 0.000 0.457 258 A N 1.185 123.917 122.820 -0.147 0.000 2.450 258 A HA 0.250 4.569 4.320 -0.002 0.000 0.255 258 A C 0.006 177.546 177.584 -0.073 0.000 1.096 258 A CA -0.049 51.762 52.037 -0.377 0.000 0.778 258 A CB 0.396 18.985 19.000 -0.686 0.000 1.031 258 A HN 0.502 nan 8.150 nan 0.000 0.494 259 S N 3.500 119.282 115.700 0.136 0.000 2.545 259 S HA 0.415 4.883 4.470 -0.002 0.000 0.275 259 S C -1.149 173.497 174.600 0.077 0.000 1.299 259 S CA -1.292 56.974 58.200 0.110 0.000 1.048 259 S CB 0.710 63.980 63.200 0.116 0.000 0.938 259 S HN 0.573 nan 8.310 nan 0.000 0.496 260 P HA -0.009 nan 4.420 nan 0.000 0.230 260 P C 0.152 177.399 177.300 -0.088 0.000 1.158 260 P CA 0.668 63.743 63.100 -0.041 0.000 0.769 260 P CB 0.021 31.697 31.700 -0.040 0.000 0.807 261 N N -0.531 118.127 118.700 -0.070 0.000 2.270 261 N HA 0.057 4.796 4.740 -0.002 0.000 0.198 261 N C 0.110 175.536 175.510 -0.140 0.000 1.117 261 N CA 0.517 53.498 53.050 -0.115 0.000 0.845 261 N CB 0.400 38.826 38.487 -0.102 0.000 0.980 261 N HN 0.124 nan 8.380 nan 0.000 0.486 262 T N 0.151 114.613 114.554 -0.153 0.000 2.876 262 T HA 0.374 4.723 4.350 -0.002 0.000 0.289 262 T C -0.790 173.707 174.700 -0.337 0.000 1.014 262 T CA -0.441 61.509 62.100 -0.251 0.000 0.986 262 T CB 1.440 70.075 68.868 -0.389 0.000 1.021 262 T HN -0.090 nan 8.240 nan 0.000 0.458 263 Y N 1.437 121.557 120.300 -0.300 0.000 2.316 263 Y HA 0.464 5.012 4.550 -0.002 0.000 0.331 263 Y C -0.388 175.244 175.900 -0.448 0.000 1.083 263 Y CA -0.407 57.560 58.100 -0.221 0.000 1.206 263 Y CB 0.650 39.045 38.460 -0.108 0.000 1.195 263 Y HN 0.546 nan 8.280 nan 0.000 0.497 264 Y N 3.393 123.570 120.300 -0.206 0.000 2.341 264 Y HA 0.575 5.124 4.550 -0.002 0.000 0.338 264 Y C -1.034 174.744 175.900 -0.203 0.000 0.965 264 Y CA -0.986 56.827 58.100 -0.477 0.000 1.108 264 Y CB 1.185 38.795 38.460 -1.417 0.000 1.180 264 Y HN 0.350 nan 8.280 nan 0.000 0.458 265 L N 3.061 124.350 121.223 0.111 0.000 2.386 265 L HA 0.721 5.060 4.340 -0.002 0.000 0.271 265 L C -0.400 176.687 176.870 0.361 0.000 0.993 265 L CA -0.495 54.447 54.840 0.170 0.000 0.819 265 L CB 2.274 44.389 42.059 0.094 0.000 1.294 265 L HN 0.648 nan 8.230 nan 0.000 0.414 266 S N 1.068 116.912 115.700 0.240 0.000 2.526 266 S HA 0.837 5.306 4.470 -0.002 0.000 0.293 266 S C -1.070 173.527 174.600 -0.005 0.000 1.092 266 S CA -0.619 57.761 58.200 0.300 0.000 0.980 266 S CB 1.250 64.634 63.200 0.308 0.000 1.048 266 S HN 0.212 nan 8.310 nan 0.000 0.483 267 F N 1.201 121.282 119.950 0.217 0.000 2.493 267 F HA 0.612 5.137 4.527 -0.002 0.000 0.329 267 F C 0.548 176.458 175.800 0.184 0.000 1.126 267 F CA -0.387 57.738 58.000 0.209 0.000 0.937 267 F CB 2.455 41.571 39.000 0.192 0.000 1.146 267 F HN 0.628 nan 8.300 nan 0.000 0.442 268 S N 0.826 116.723 115.700 0.329 0.000 2.651 268 S HA 0.794 5.263 4.470 -0.002 0.000 0.291 268 S C -0.353 174.387 174.600 0.234 0.000 1.141 268 S CA -0.759 57.569 58.200 0.213 0.000 1.027 268 S CB 1.715 64.986 63.200 0.118 0.000 1.043 268 S HN 0.645 nan 8.310 nan 0.000 0.530 269 T N -0.168 114.471 114.554 0.143 0.000 2.900 269 T HA 0.788 5.137 4.350 -0.002 0.000 0.295 269 T C -1.370 173.375 174.700 0.074 0.000 1.044 269 T CA -1.015 61.150 62.100 0.108 0.000 0.995 269 T CB 1.695 70.602 68.868 0.066 0.000 1.072 269 T HN 0.608 nan 8.240 nan 0.000 0.473 270 E N 0.555 120.793 120.200 0.063 0.000 2.343 270 E HA 0.708 5.056 4.350 -0.002 0.000 0.278 270 E C -0.726 175.914 176.600 0.067 0.000 0.910 270 E CA -1.073 55.362 56.400 0.058 0.000 0.757 270 E CB 1.903 31.635 29.700 0.053 0.000 1.218 270 E HN 0.514 nan 8.360 nan 0.000 0.435 271 R N 0.861 121.411 120.500 0.084 0.000 2.579 271 R HA 0.330 4.669 4.340 -0.002 0.000 0.386 271 R C -1.259 175.120 176.300 0.132 0.000 1.065 271 R CA 0.440 56.598 56.100 0.097 0.000 1.143 271 R CB 0.444 30.792 30.300 0.080 0.000 1.357 271 R HN 0.865 nan 8.270 nan 0.000 0.644 272 T N -2.720 111.934 114.554 0.167 0.000 2.865 272 T HA 0.604 4.953 4.350 -0.002 0.000 0.294 272 T C -0.844 174.010 174.700 0.256 0.000 1.119 272 T CA -0.756 61.460 62.100 0.193 0.000 1.007 272 T CB 1.475 70.472 68.868 0.215 0.000 1.225 272 T HN 0.144 nan 8.240 nan 0.000 0.515 273 Y N -0.937 119.438 120.300 0.125 0.000 2.536 273 Y HA 0.797 5.345 4.550 -0.002 0.000 0.347 273 Y C -0.194 175.558 175.900 -0.248 0.000 1.000 273 Y CA -1.624 56.467 58.100 -0.016 0.000 1.051 273 Y CB 1.457 39.923 38.460 0.010 0.000 1.259 273 Y HN 0.923 nan 8.280 nan 0.000 0.468 274 R N 1.810 122.168 120.500 -0.238 0.000 2.308 274 R HA 0.557 4.896 4.340 -0.002 0.000 0.305 274 R C 0.315 176.664 176.300 0.081 0.000 1.053 274 R CA -0.253 55.616 56.100 -0.385 0.000 0.957 274 R CB 0.587 30.720 30.300 -0.278 0.000 1.022 274 R HN 1.122 nan 8.270 nan 0.000 0.461 275 G N 1.384 110.288 108.800 0.173 0.000 2.599 275 G HA2 0.325 4.284 3.960 -0.002 0.000 0.264 275 G HA3 0.325 4.284 3.960 -0.002 0.000 0.264 275 G C 0.234 175.192 174.900 0.098 0.000 1.200 275 G CA -0.085 45.123 45.100 0.179 0.000 0.896 275 G HN 0.756 nan 8.290 nan 0.000 0.536 276 A N 0.083 122.930 122.820 0.046 0.000 2.345 276 A HA 0.410 4.729 4.320 -0.002 0.000 0.225 276 A C 1.752 179.356 177.584 0.033 0.000 1.243 276 A CA -0.045 52.010 52.037 0.029 0.000 0.875 276 A CB -0.101 18.901 19.000 0.003 0.000 0.929 276 A HN 0.461 nan 8.150 nan 0.000 0.502 277 L N -1.188 120.067 121.223 0.054 0.000 2.228 277 L HA 0.061 4.400 4.340 -0.002 0.000 0.196 277 L C 2.372 179.274 176.870 0.053 0.000 1.162 277 L CA 1.596 56.467 54.840 0.052 0.000 0.801 277 L CB -0.444 41.656 42.059 0.067 0.000 0.983 277 L HN 0.429 nan 8.230 nan 0.000 0.471 278 T N -3.768 110.828 114.554 0.071 0.000 3.040 278 T HA 0.367 4.716 4.350 -0.002 0.000 0.266 278 T C 1.073 175.807 174.700 0.056 0.000 1.005 278 T CA 0.342 62.472 62.100 0.051 0.000 0.906 278 T CB 0.951 69.841 68.868 0.036 0.000 1.082 278 T HN 0.540 nan 8.240 nan 0.000 0.531 279 G N 1.635 110.484 108.800 0.080 0.000 2.131 279 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.223 279 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.223 279 G C -0.134 174.825 174.900 0.099 0.000 0.990 279 G CA -0.401 44.748 45.100 0.082 0.000 0.671 279 G HN 0.563 nan 8.290 nan 0.000 0.521 280 N N 0.442 119.193 118.700 0.085 0.000 2.354 280 N HA 0.387 5.125 4.740 -0.002 0.000 0.246 280 N C 0.169 175.625 175.510 -0.089 0.000 1.285 280 N CA 0.160 53.195 53.050 -0.025 0.000 0.925 280 N CB 0.257 38.635 38.487 -0.182 0.000 1.174 280 N HN 0.402 nan 8.380 nan 0.000 0.478 281 H N 0.175 119.031 119.070 -0.357 0.000 2.529 281 H HA 0.344 4.899 4.556 -0.002 0.000 0.348 281 H C -0.755 174.153 175.328 -0.700 0.000 1.152 281 H CA -0.244 55.605 56.048 -0.331 0.000 1.202 281 H CB 1.023 30.683 29.762 -0.170 0.000 1.562 281 H HN 0.432 nan 8.280 nan 0.000 0.515 282 Y N 0.967 120.971 120.300 -0.494 0.000 2.536 282 Y HA 0.236 4.785 4.550 -0.002 0.000 0.347 282 Y C -2.205 173.449 175.900 -0.409 0.000 1.000 282 Y CA -2.810 54.966 58.100 -0.540 0.000 1.051 282 Y CB 1.477 39.404 38.460 -0.889 0.000 1.259 282 Y HN 0.464 nan 8.280 nan 0.000 0.468 283 P HA 0.063 nan 4.420 nan 0.000 0.271 283 P C -0.713 176.725 177.300 0.230 0.000 1.216 283 P CA -0.023 63.138 63.100 0.101 0.000 0.771 283 P CB 1.137 32.895 31.700 0.097 0.000 0.864 284 E N 1.678 122.021 120.200 0.238 0.000 2.371 284 E HA 0.206 4.555 4.350 -0.002 0.000 0.257 284 E C 0.316 177.021 176.600 0.176 0.000 1.134 284 E CA -0.819 55.741 56.400 0.267 0.000 0.919 284 E CB 0.440 30.261 29.700 0.202 0.000 1.025 284 E HN 0.463 nan 8.360 nan 0.000 0.438 285 L N -1.265 120.040 121.223 0.137 0.000 2.456 285 L HA 0.394 4.732 4.340 -0.002 0.000 0.272 285 L C 0.867 177.790 176.870 0.089 0.000 1.189 285 L CA 0.264 55.163 54.840 0.098 0.000 0.846 285 L CB 0.288 42.387 42.059 0.067 0.000 1.111 285 L HN 0.806 nan 8.230 nan 0.000 0.475 286 G N 2.491 111.340 108.800 0.082 0.000 2.254 286 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.225 286 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.225 286 G C 0.280 175.230 174.900 0.082 0.000 1.003 286 G CA 0.196 45.343 45.100 0.078 0.000 0.622 286 G HN 0.874 nan 8.290 nan 0.000 0.507 287 M N 2.320 121.974 119.600 0.091 0.000 2.252 287 M HA 0.308 4.787 4.480 -0.002 0.000 0.329 287 M C 0.996 177.354 176.300 0.097 0.000 1.101 287 M CA 0.327 55.682 55.300 0.093 0.000 1.117 287 M CB 0.118 32.777 32.600 0.099 0.000 1.563 287 M HN 0.574 nan 8.290 nan 0.000 0.445 288 N N 4.045 122.810 118.700 0.107 0.000 2.356 288 N HA 0.109 4.847 4.740 -0.002 0.000 0.252 288 N C 0.621 176.210 175.510 0.132 0.000 1.241 288 N CA 0.410 53.533 53.050 0.122 0.000 0.861 288 N CB 0.708 39.281 38.487 0.142 0.000 1.075 288 N HN 0.730 nan 8.380 nan 0.000 0.461 289 A N 3.039 125.935 122.820 0.127 0.000 1.903 289 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 289 A C 1.820 179.480 177.584 0.127 0.000 1.191 289 A CA 1.555 53.661 52.037 0.116 0.000 0.638 289 A CB -1.194 17.873 19.000 0.111 0.000 0.823 289 A HN 0.827 nan 8.150 nan 0.000 0.451 290 F N 1.129 121.112 119.950 0.056 0.000 2.069 290 F HA -0.169 4.356 4.527 -0.002 0.000 0.298 290 F C 2.667 178.505 175.800 0.062 0.000 1.113 290 F CA 2.045 60.077 58.000 0.053 0.000 1.214 290 F CB -0.493 38.535 39.000 0.047 0.000 0.978 290 F HN 0.202 nan 8.300 nan 0.000 0.474 291 S N 0.401 116.182 115.700 0.135 0.000 2.368 291 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 291 S C 2.301 176.887 174.600 -0.023 0.000 1.030 291 S CA 1.094 59.325 58.200 0.051 0.000 0.999 291 S CB -0.939 62.357 63.200 0.160 0.000 0.844 291 S HN 0.549 nan 8.310 nan 0.000 0.459 292 A N 0.802 123.635 122.820 0.021 0.000 1.908 292 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 292 A C 2.295 179.873 177.584 -0.010 0.000 1.181 292 A CA 1.740 53.794 52.037 0.028 0.000 0.627 292 A CB -0.681 18.355 19.000 0.060 0.000 0.818 292 A HN 0.377 nan 8.150 nan 0.000 0.445 293 V N -1.242 118.632 119.914 -0.068 0.000 2.426 293 V HA -0.086 4.033 4.120 -0.002 0.000 0.242 293 V C 2.342 178.345 176.094 -0.151 0.000 1.036 293 V CA 1.648 63.898 62.300 -0.084 0.000 1.044 293 V CB -0.049 31.728 31.823 -0.076 0.000 0.688 293 V HN 0.332 nan 8.190 nan 0.000 0.462 294 V N -1.687 118.023 119.914 -0.340 0.000 2.825 294 V HA -0.056 4.063 4.120 -0.002 0.000 0.246 294 V C 2.014 177.970 176.094 -0.229 0.000 1.068 294 V CA 1.470 63.536 62.300 -0.389 0.000 1.088 294 V CB 0.250 31.548 31.823 -0.875 0.000 0.733 294 V HN 0.596 nan 8.190 nan 0.000 0.468 295 C N -0.263 118.931 119.300 -0.177 0.000 2.378 295 C HA 0.426 4.885 4.460 -0.002 0.000 0.389 295 C C 2.997 178.035 174.990 0.080 0.000 1.394 295 C CA 0.230 59.248 59.018 0.000 0.000 2.275 295 C CB -0.462 27.312 27.740 0.056 0.000 2.567 295 C HN 0.507 nan 8.230 nan 0.000 0.556 296 A N 2.388 125.233 122.820 0.042 0.000 1.892 296 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 296 A C -0.040 177.551 177.584 0.012 0.000 1.188 296 A CA 2.179 54.240 52.037 0.040 0.000 0.631 296 A CB -1.911 17.108 19.000 0.031 0.000 0.822 296 A HN 0.457 nan 8.150 nan 0.000 0.447 297 P HA -0.171 nan 4.420 nan 0.000 0.215 297 P C 1.484 178.783 177.300 -0.002 0.000 1.153 297 P CA 1.237 64.321 63.100 -0.026 0.000 0.853 297 P CB -0.137 31.579 31.700 0.027 0.000 0.788 298 F N -0.104 119.820 119.950 -0.042 0.000 2.113 298 F HA -0.115 4.411 4.527 -0.002 0.000 0.297 298 F C 1.987 177.794 175.800 0.011 0.000 1.103 298 F CA 1.326 59.320 58.000 -0.010 0.000 1.248 298 F CB -0.903 38.088 39.000 -0.015 0.000 0.999 298 F HN -0.282 nan 8.300 nan 0.000 0.475 299 L N 0.091 121.399 121.223 0.142 0.000 2.079 299 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 299 L C 2.481 179.314 176.870 -0.062 0.000 1.081 299 L CA 1.413 56.286 54.840 0.056 0.000 0.752 299 L CB -1.252 40.876 42.059 0.114 0.000 0.896 299 L HN 0.373 nan 8.230 nan 0.000 0.433 300 G N -1.897 106.841 108.800 -0.102 0.000 2.920 300 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.208 300 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.208 300 G C 1.303 176.084 174.900 -0.198 0.000 1.159 300 G CA 0.752 45.768 45.100 -0.141 0.000 0.784 300 G HN 0.498 nan 8.290 nan 0.000 0.535 301 S N -1.814 113.750 115.700 -0.227 0.000 2.653 301 S HA 0.214 4.683 4.470 -0.002 0.000 0.259 301 S C 0.386 174.836 174.600 -0.249 0.000 1.076 301 S CA -0.564 57.505 58.200 -0.220 0.000 1.051 301 S CB -0.141 62.938 63.200 -0.203 0.000 0.994 301 S HN 0.166 nan 8.310 nan 0.000 0.552 302 Y N 4.016 123.988 120.300 -0.546 0.000 2.544 302 Y HA 0.494 5.043 4.550 -0.002 0.000 0.330 302 Y C 0.271 175.968 175.900 -0.338 0.000 1.136 302 Y CA -0.090 57.648 58.100 -0.602 0.000 1.417 302 Y CB 0.356 38.122 38.460 -1.156 0.000 1.229 302 Y HN 0.178 nan 8.280 nan 0.000 0.532 303 R N 4.075 124.008 120.500 -0.945 0.000 2.795 303 R HA 0.347 4.685 4.340 -0.002 0.000 0.275 303 R C -1.278 174.460 176.300 -0.937 0.000 0.981 303 R CA -1.206 54.456 56.100 -0.730 0.000 0.917 303 R CB 1.506 31.573 30.300 -0.389 0.000 1.202 303 R HN 0.595 nan 8.270 nan 0.000 0.469 304 N N 2.104 120.434 118.700 -0.616 0.000 2.675 304 N HA 0.216 4.955 4.740 -0.002 0.000 0.254 304 N C -2.412 172.923 175.510 -0.292 0.000 1.224 304 N CA -1.978 50.811 53.050 -0.434 0.000 0.777 304 N CB 1.586 39.872 38.487 -0.334 0.000 1.256 304 N HN 0.195 nan 8.380 nan 0.000 0.531 305 P HA -0.100 nan 4.420 nan 0.000 0.216 305 P C 1.098 178.321 177.300 -0.127 0.000 1.153 305 P CA 1.556 64.562 63.100 -0.157 0.000 0.858 305 P CB 0.356 31.981 31.700 -0.124 0.000 0.789 306 T N -0.585 113.898 114.554 -0.119 0.000 2.759 306 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 306 T C 1.470 176.113 174.700 -0.096 0.000 1.042 306 T CA 1.072 63.118 62.100 -0.090 0.000 1.140 306 T CB -0.659 68.164 68.868 -0.075 0.000 0.864 306 T HN 0.129 nan 8.240 nan 0.000 0.455 307 L N -0.054 121.087 121.223 -0.137 0.000 2.607 307 L HA 0.313 4.652 4.340 -0.002 0.000 0.228 307 L C 1.830 178.602 176.870 -0.165 0.000 1.123 307 L CA 0.229 54.979 54.840 -0.148 0.000 0.890 307 L CB -0.197 41.744 42.059 -0.197 0.000 1.103 307 L HN 0.461 nan 8.230 nan 0.000 0.468 308 G N 1.187 109.891 108.800 -0.159 0.000 2.143 308 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.248 308 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.248 308 G C 0.233 175.010 174.900 -0.206 0.000 0.991 308 G CA -0.257 44.771 45.100 -0.119 0.000 0.689 308 G HN 0.314 nan 8.290 nan 0.000 0.522 309 I N 2.427 122.744 120.570 -0.421 0.000 2.311 309 I HA 0.277 4.445 4.170 -0.002 0.000 0.297 309 I C 0.650 176.563 176.117 -0.340 0.000 1.131 309 I CA -0.188 60.660 61.300 -0.754 0.000 1.289 309 I CB 0.093 37.562 38.000 -0.886 0.000 1.446 309 I HN 0.376 nan 8.210 nan 0.000 0.524 310 D N 3.056 123.408 120.400 -0.080 0.000 2.658 310 D HA 0.155 4.794 4.640 -0.002 0.000 0.243 310 D C 0.613 176.962 176.300 0.082 0.000 1.159 310 D CA -0.486 53.513 54.000 -0.002 0.000 1.084 310 D CB 0.249 41.063 40.800 0.024 0.000 1.227 310 D HN 0.095 nan 8.370 nan 0.000 0.636 311 D N -0.981 119.454 120.400 0.059 0.000 2.221 311 D HA -0.087 4.552 4.640 -0.002 0.000 0.204 311 D C 1.817 178.162 176.300 0.075 0.000 0.982 311 D CA 0.865 54.905 54.000 0.066 0.000 0.857 311 D CB -0.064 40.772 40.800 0.059 0.000 0.934 311 D HN 0.302 nan 8.370 nan 0.000 0.475 312 R N -1.011 119.552 120.500 0.105 0.000 2.235 312 R HA -0.070 4.269 4.340 -0.002 0.000 0.213 312 R C 1.343 177.622 176.300 -0.035 0.000 1.059 312 R CA 0.561 56.681 56.100 0.033 0.000 0.997 312 R CB -0.103 30.217 30.300 0.032 0.000 0.884 312 R HN 0.290 nan 8.270 nan 0.000 0.462 313 W N 0.146 121.391 121.300 -0.091 0.000 3.197 313 W HA 0.190 4.849 4.660 -0.002 0.000 0.274 313 W C 1.349 177.786 176.519 -0.136 0.000 1.297 313 W CA 0.027 57.315 57.345 -0.095 0.000 1.662 313 W CB 0.123 29.544 29.460 -0.065 0.000 1.106 313 W HN -0.028 nan 8.180 nan 0.000 0.663 314 L N -0.220 121.002 121.223 -0.002 0.000 2.156 314 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 314 L C 1.318 177.958 176.870 -0.383 0.000 1.095 314 L CA 0.792 55.558 54.840 -0.123 0.000 0.770 314 L CB -0.714 41.321 42.059 -0.040 0.000 0.914 314 L HN -0.112 nan 8.230 nan 0.000 0.439 315 E N 1.845 121.624 120.200 -0.702 0.000 2.414 315 E HA 0.045 4.394 4.350 -0.002 0.000 0.263 315 E C -0.521 175.930 176.600 -0.249 0.000 1.000 315 E CA 0.029 55.995 56.400 -0.723 0.000 0.914 315 E CB 0.467 29.852 29.700 -0.524 0.000 0.948 315 E HN 0.445 nan 8.360 nan 0.000 0.444 316 N N 1.279 119.914 118.700 -0.108 0.000 2.934 316 N HA 0.151 4.889 4.740 -0.002 0.000 0.253 316 N C -1.218 174.309 175.510 0.028 0.000 1.466 316 N CA -0.634 52.400 53.050 -0.028 0.000 0.858 316 N CB 0.894 39.380 38.487 -0.002 0.000 1.459 316 N HN 0.319 nan 8.380 nan 0.000 0.532 317 D N -1.907 118.525 120.400 0.053 0.000 2.424 317 D HA 0.261 4.899 4.640 -0.002 0.000 0.220 317 D C 1.023 177.388 176.300 0.108 0.000 1.150 317 D CA 0.193 54.247 54.000 0.091 0.000 0.831 317 D CB -0.350 40.530 40.800 0.132 0.000 0.981 317 D HN 1.061 nan 8.370 nan 0.000 0.500 318 G N 0.162 109.012 108.800 0.083 0.000 2.234 318 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.235 318 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.235 318 G C 0.694 175.649 174.900 0.090 0.000 0.997 318 G CA 0.349 45.507 45.100 0.096 0.000 0.623 318 G HN 0.335 nan 8.290 nan 0.000 0.514 319 I N -0.559 120.023 120.570 0.020 0.000 4.399 319 I HA 0.311 4.480 4.170 -0.002 0.000 0.301 319 I C 0.622 176.712 176.117 -0.045 0.000 1.198 319 I CA 0.608 61.883 61.300 -0.042 0.000 1.315 319 I CB 0.627 38.414 38.000 -0.356 0.000 1.452 319 I HN 0.031 nan 8.210 nan 0.000 0.457 320 V N 2.271 122.137 119.914 -0.080 0.000 2.680 320 V HA 0.351 4.470 4.120 -0.002 0.000 0.309 320 V C -0.594 175.509 176.094 0.014 0.000 1.052 320 V CA -0.890 61.404 62.300 -0.010 0.000 0.908 320 V CB 1.936 33.750 31.823 -0.015 0.000 1.001 320 V HN 0.256 nan 8.190 nan 0.000 0.431 321 N N 1.950 120.666 118.700 0.027 0.000 2.468 321 N HA 0.155 4.894 4.740 -0.002 0.000 0.265 321 N C 1.148 176.578 175.510 -0.133 0.000 1.199 321 N CA 0.054 53.087 53.050 -0.028 0.000 0.928 321 N CB 0.764 39.281 38.487 0.050 0.000 1.059 321 N HN 0.706 nan 8.380 nan 0.000 0.467 322 T N 0.450 114.923 114.554 -0.136 0.000 2.759 322 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 322 T C 1.810 176.386 174.700 -0.206 0.000 1.042 322 T CA 0.806 62.830 62.100 -0.126 0.000 1.140 322 T CB -0.108 68.702 68.868 -0.097 0.000 0.864 322 T HN 0.389 nan 8.240 nan 0.000 0.455 323 V N 1.111 120.810 119.914 -0.359 0.000 2.720 323 V HA -0.107 4.012 4.120 -0.002 0.000 0.256 323 V C 2.427 178.226 176.094 -0.491 0.000 1.082 323 V CA 1.983 64.004 62.300 -0.465 0.000 1.101 323 V CB -0.453 30.934 31.823 -0.726 0.000 0.693 323 V HN 0.508 nan 8.190 nan 0.000 0.479 324 S N -1.049 114.353 115.700 -0.496 0.000 2.522 324 S HA 0.027 4.495 4.470 -0.002 0.000 0.227 324 S C 1.667 176.182 174.600 -0.141 0.000 0.986 324 S CA 0.949 58.942 58.200 -0.345 0.000 0.929 324 S CB -0.232 62.810 63.200 -0.264 0.000 0.769 324 S HN 0.684 nan 8.310 nan 0.000 0.529 325 M N 1.817 121.354 119.600 -0.104 0.000 2.476 325 M HA 0.084 4.562 4.480 -0.002 0.000 0.262 325 M C 1.640 177.976 176.300 0.060 0.000 1.111 325 M CA 0.438 55.750 55.300 0.019 0.000 1.127 325 M CB -0.325 32.294 32.600 0.031 0.000 1.376 325 M HN 0.322 nan 8.290 nan 0.000 0.465 326 N N 1.258 119.923 118.700 -0.058 0.000 2.512 326 N HA 0.059 4.798 4.740 -0.002 0.000 0.183 326 N C 0.545 175.877 175.510 -0.296 0.000 1.073 326 N CA 1.233 54.231 53.050 -0.087 0.000 0.911 326 N CB 0.072 38.513 38.487 -0.077 0.000 0.964 326 N HN 0.328 nan 8.380 nan 0.000 0.447 327 G N -0.737 107.738 108.800 -0.542 0.000 2.350 327 G HA2 0.154 4.112 3.960 -0.002 0.000 0.304 327 G HA3 0.154 4.112 3.960 -0.002 0.000 0.304 327 G C -3.507 170.850 174.900 -0.905 0.000 1.421 327 G CA -0.940 43.348 45.100 -1.354 0.000 0.934 327 G HN 0.038 nan 8.290 nan 0.000 0.632 328 P HA 0.263 nan 4.420 nan 0.000 0.271 328 P C -0.288 176.850 177.300 -0.269 0.000 1.220 328 P CA 0.159 63.016 63.100 -0.406 0.000 0.768 328 P CB 1.856 33.370 31.700 -0.310 0.000 0.848 329 K N 2.052 122.369 120.400 -0.139 0.000 2.585 329 K HA 0.145 4.464 4.320 -0.002 0.000 0.198 329 K C 0.628 177.219 176.600 -0.015 0.000 1.403 329 K CA -0.159 56.081 56.287 -0.079 0.000 1.021 329 K CB 0.308 32.762 32.500 -0.076 0.000 1.558 329 K HN 0.321 nan 8.250 nan 0.000 0.524 330 R N 1.358 121.871 120.500 0.022 0.000 2.351 330 R HA 0.129 4.467 4.340 -0.002 0.000 0.318 330 R C 0.493 176.812 176.300 0.032 0.000 1.055 330 R CA 0.817 56.947 56.100 0.050 0.000 0.968 330 R CB 0.264 30.621 30.300 0.096 0.000 0.974 330 R HN 0.581 nan 8.270 nan 0.000 0.439 331 G N 1.711 110.530 108.800 0.031 0.000 2.148 331 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.254 331 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.254 331 G C 0.077 174.995 174.900 0.030 0.000 0.981 331 G CA 0.566 45.688 45.100 0.037 0.000 0.670 331 G HN 0.592 nan 8.290 nan 0.000 0.528 332 S N -0.779 114.926 115.700 0.010 0.000 2.532 332 S HA 0.729 5.198 4.470 -0.002 0.000 0.301 332 S C 1.147 175.749 174.600 0.003 0.000 1.083 332 S CA 0.651 58.850 58.200 -0.002 0.000 1.025 332 S CB 1.663 64.838 63.200 -0.042 0.000 1.056 332 S HN 1.244 nan 8.310 nan 0.000 0.494 333 S N 1.848 117.554 115.700 0.010 0.000 2.578 333 S HA 0.284 4.752 4.470 -0.002 0.000 0.231 333 S C -0.256 174.352 174.600 0.013 0.000 0.994 333 S CA -0.468 57.740 58.200 0.014 0.000 0.956 333 S CB -0.242 62.971 63.200 0.021 0.000 0.870 333 S HN 0.650 nan 8.310 nan 0.000 0.494 334 D N 2.843 123.252 120.400 0.016 0.000 2.399 334 D HA 0.255 4.893 4.640 -0.002 0.000 0.241 334 D C 0.239 176.577 176.300 0.064 0.000 1.133 334 D CA 0.346 54.377 54.000 0.053 0.000 0.890 334 D CB 0.516 41.398 40.800 0.136 0.000 1.201 334 D HN 0.257 nan 8.370 nan 0.000 0.432 335 R N 1.365 121.917 120.500 0.086 0.000 2.474 335 R HA 0.600 4.938 4.340 -0.002 0.000 0.295 335 R C -0.348 176.040 176.300 0.146 0.000 0.980 335 R CA -0.704 55.441 56.100 0.075 0.000 0.934 335 R CB 1.305 31.629 30.300 0.040 0.000 1.101 335 R HN 0.374 nan 8.270 nan 0.000 0.469 336 I N 3.165 123.795 120.570 0.100 0.000 2.436 336 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 336 I C -0.408 175.759 176.117 0.083 0.000 1.010 336 I CA -1.095 60.280 61.300 0.125 0.000 1.098 336 I CB 2.044 40.068 38.000 0.040 0.000 1.266 336 I HN 0.311 nan 8.210 nan 0.000 0.434 337 V N 4.394 124.369 119.914 0.101 0.000 2.709 337 V HA 0.666 4.785 4.120 -0.002 0.000 0.308 337 V C -2.709 173.435 176.094 0.083 0.000 1.062 337 V CA -2.273 60.071 62.300 0.073 0.000 0.901 337 V CB 1.712 33.574 31.823 0.064 0.000 1.003 337 V HN 0.493 nan 8.190 nan 0.000 0.425 338 P HA 0.091 nan 4.420 nan 0.000 0.271 338 P C -0.718 176.643 177.300 0.102 0.000 1.216 338 P CA 0.079 63.222 63.100 0.072 0.000 0.771 338 P CB 0.408 32.131 31.700 0.039 0.000 0.864 339 Y N 4.148 124.443 120.300 -0.009 0.000 2.805 339 Y HA -0.090 4.459 4.550 -0.002 0.000 0.331 339 Y C 1.060 176.958 175.900 -0.004 0.000 1.241 339 Y CA 0.457 58.551 58.100 -0.011 0.000 1.546 339 Y CB -0.097 38.343 38.460 -0.033 0.000 1.248 339 Y HN 0.395 nan 8.280 nan 0.000 0.559 340 D N 2.885 123.013 120.400 -0.453 0.000 2.501 340 D HA 0.233 4.871 4.640 -0.002 0.000 0.224 340 D C 1.368 177.324 176.300 -0.573 0.000 1.202 340 D CA 0.360 54.115 54.000 -0.408 0.000 0.829 340 D CB 0.013 40.706 40.800 -0.179 0.000 1.023 340 D HN 0.830 nan 8.370 nan 0.000 0.499 341 G N 0.385 108.457 108.800 -1.214 0.000 2.232 341 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.226 341 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.226 341 G C 0.335 175.078 174.900 -0.262 0.000 0.996 341 G CA 0.205 44.874 45.100 -0.718 0.000 0.626 341 G HN 0.892 nan 8.290 nan 0.000 0.509 342 T N -0.311 114.143 114.554 -0.166 0.000 2.840 342 T HA 0.715 5.064 4.350 -0.002 0.000 0.287 342 T C -0.079 174.721 174.700 0.167 0.000 0.991 342 T CA -0.746 61.384 62.100 0.050 0.000 0.964 342 T CB 1.929 70.808 68.868 0.019 0.000 0.954 342 T HN 0.540 nan 8.240 nan 0.000 0.438 343 L N 3.206 124.571 121.223 0.237 0.000 2.367 343 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 343 L C 0.554 177.618 176.870 0.324 0.000 1.129 343 L CA -0.349 54.648 54.840 0.261 0.000 0.839 343 L CB 0.523 42.660 42.059 0.130 0.000 1.133 343 L HN 0.595 nan 8.230 nan 0.000 0.453 344 K N 3.378 123.942 120.400 0.274 0.000 2.164 344 K HA 0.459 4.778 4.320 -0.002 0.000 0.258 344 K C -0.719 175.892 176.600 0.018 0.000 0.951 344 K CA -0.909 55.472 56.287 0.156 0.000 0.844 344 K CB 1.987 34.532 32.500 0.076 0.000 1.099 344 K HN 0.352 nan 8.250 nan 0.000 0.435 345 K N 0.188 120.417 120.400 -0.285 0.000 2.154 345 K HA 0.196 4.515 4.320 -0.002 0.000 0.264 345 K C 0.771 177.246 176.600 -0.209 0.000 1.008 345 K CA 0.543 56.517 56.287 -0.523 0.000 0.937 345 K CB 1.004 33.097 32.500 -0.677 0.000 1.002 345 K HN 0.843 nan 8.250 nan 0.000 0.469 346 G N -0.043 108.680 108.800 -0.129 0.000 2.168 346 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.263 346 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.263 346 G C -0.071 174.763 174.900 -0.110 0.000 0.977 346 G CA 0.644 45.708 45.100 -0.060 0.000 0.659 346 G HN 0.572 nan 8.290 nan 0.000 0.533 347 V N -5.168 114.681 119.914 -0.107 0.000 3.130 347 V HA 0.871 4.990 4.120 -0.002 0.000 0.310 347 V C -0.434 175.548 176.094 -0.188 0.000 1.158 347 V CA -2.367 59.858 62.300 -0.125 0.000 1.029 347 V CB 1.297 33.114 31.823 -0.009 0.000 1.057 347 V HN 0.361 nan 8.190 nan 0.000 0.436 348 W N 1.728 123.012 121.300 -0.025 0.000 2.358 348 W HA 0.501 5.159 4.660 -0.003 0.000 0.307 348 W C 0.466 177.004 176.519 0.032 0.000 1.203 348 W CA -0.149 57.200 57.345 0.006 0.000 1.279 348 W CB 0.593 29.998 29.460 -0.091 0.000 1.264 348 W HN 0.529 nan 8.180 nan 0.000 0.474 349 N N 3.667 122.493 118.700 0.210 0.000 2.469 349 N HA -0.044 4.695 4.740 -0.002 0.000 0.239 349 N C -0.666 174.910 175.510 0.110 0.000 1.053 349 N CA -0.098 53.047 53.050 0.158 0.000 0.937 349 N CB 0.739 39.307 38.487 0.135 0.000 1.163 349 N HN 0.404 nan 8.380 nan 0.000 0.509 350 D N 3.407 123.873 120.400 0.110 0.000 2.346 350 D HA 0.001 4.640 4.640 -0.002 0.000 0.267 350 D C 0.981 177.262 176.300 -0.033 0.000 1.320 350 D CA -0.146 53.878 54.000 0.040 0.000 0.951 350 D CB 0.672 41.502 40.800 0.050 0.000 1.079 350 D HN 0.268 nan 8.370 nan 0.000 0.509 351 M N 2.318 121.765 119.600 -0.254 0.000 2.618 351 M HA 0.211 4.690 4.480 -0.002 0.000 0.240 351 M C 1.168 177.393 176.300 -0.125 0.000 1.123 351 M CA 0.175 55.230 55.300 -0.407 0.000 1.060 351 M CB -1.141 30.729 32.600 -1.218 0.000 1.535 351 M HN 0.547 nan 8.290 nan 0.000 0.507 352 G N 0.069 108.859 108.800 -0.017 0.000 2.479 352 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.686 352 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.686 352 G C -0.913 174.095 174.900 0.180 0.000 1.295 352 G CA -1.010 44.131 45.100 0.069 0.000 0.922 352 G HN 0.148 nan 8.290 nan 0.000 0.582 353 T N 0.908 115.511 114.554 0.081 0.000 2.797 353 T HA 0.648 4.996 4.350 -0.002 0.000 0.279 353 T C -1.008 173.714 174.700 0.036 0.000 0.991 353 T CA -0.101 62.084 62.100 0.141 0.000 0.979 353 T CB 1.148 70.051 68.868 0.057 0.000 0.943 353 T HN 0.481 nan 8.240 nan 0.000 0.444 354 Y N 1.765 122.121 120.300 0.094 0.000 2.409 354 Y HA 0.342 4.891 4.550 -0.002 0.000 0.339 354 Y C 1.068 176.951 175.900 -0.028 0.000 1.033 354 Y CA -1.338 56.791 58.100 0.048 0.000 1.094 354 Y CB 1.084 39.561 38.460 0.029 0.000 1.210 354 Y HN 0.600 nan 8.280 nan 0.000 0.456 355 N N 2.704 121.445 118.700 0.068 0.000 3.178 355 N HA 0.309 5.048 4.740 -0.002 0.000 0.300 355 N C -1.659 173.829 175.510 -0.036 0.000 1.242 355 N CA 0.125 53.194 53.050 0.031 0.000 1.192 355 N CB -0.054 38.458 38.487 0.041 0.000 1.463 355 N HN 0.319 nan 8.380 nan 0.000 0.539 356 V N 1.313 121.167 119.914 -0.100 0.000 2.888 356 V HA 0.157 4.275 4.120 -0.002 0.000 0.309 356 V C -0.399 175.620 176.094 -0.125 0.000 1.114 356 V CA -1.065 61.094 62.300 -0.236 0.000 0.940 356 V CB 2.124 33.542 31.823 -0.675 0.000 1.021 356 V HN 0.487 nan 8.190 nan 0.000 0.426 357 D N 0.915 121.273 120.400 -0.070 0.000 2.423 357 D HA 0.168 4.806 4.640 -0.002 0.000 0.255 357 D C 1.113 177.435 176.300 0.037 0.000 1.174 357 D CA -0.069 53.944 54.000 0.022 0.000 1.008 357 D CB 0.495 41.338 40.800 0.071 0.000 1.101 357 D HN 0.580 nan 8.370 nan 0.000 0.516 358 H N -0.648 118.435 119.070 0.023 0.000 2.357 358 H HA -0.098 4.456 4.556 -0.002 0.000 0.296 358 H C 1.518 176.876 175.328 0.049 0.000 1.108 358 H CA 2.174 58.262 56.048 0.066 0.000 1.273 358 H CB -0.014 29.797 29.762 0.082 0.000 1.367 358 H HN 0.368 nan 8.280 nan 0.000 0.498 359 L N -0.709 120.549 121.223 0.057 0.000 2.354 359 L HA 0.041 4.380 4.340 -0.002 0.000 0.212 359 L C 2.115 178.904 176.870 -0.134 0.000 1.091 359 L CA 0.486 55.280 54.840 -0.076 0.000 0.828 359 L CB -0.125 41.952 42.059 0.031 0.000 0.973 359 L HN 0.298 nan 8.230 nan 0.000 0.461 360 E N 0.468 120.621 120.200 -0.077 0.000 2.150 360 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 360 E C 1.997 178.533 176.600 -0.107 0.000 0.985 360 E CA 0.913 57.278 56.400 -0.059 0.000 0.814 360 E CB 0.007 29.675 29.700 -0.053 0.000 0.752 360 E HN 0.281 nan 8.360 nan 0.000 0.466 361 I N 1.340 121.754 120.570 -0.260 0.000 2.614 361 I HA -0.160 4.008 4.170 -0.002 0.000 0.258 361 I C 1.809 177.827 176.117 -0.166 0.000 1.189 361 I CA 1.004 62.110 61.300 -0.322 0.000 1.462 361 I CB 0.084 37.838 38.000 -0.410 0.000 1.092 361 I HN 0.112 nan 8.210 nan 0.000 0.442 362 I N -3.693 116.644 120.570 -0.389 0.000 4.025 362 I HA 0.521 4.689 4.170 -0.002 0.000 0.336 362 I C 1.471 177.369 176.117 -0.365 0.000 1.390 362 I CA 0.402 61.383 61.300 -0.531 0.000 1.099 362 I CB -0.267 36.982 38.000 -1.252 0.000 1.049 362 I HN 0.145 nan 8.210 nan 0.000 0.394 363 G N 1.648 110.355 108.800 -0.156 0.000 2.179 363 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 363 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 363 G C 0.716 175.566 174.900 -0.084 0.000 0.977 363 G CA 0.472 45.530 45.100 -0.069 0.000 0.641 363 G HN 0.278 nan 8.290 nan 0.000 0.533 364 V N 0.027 119.857 119.914 -0.141 0.000 2.626 364 V HA 0.109 4.228 4.120 -0.002 0.000 0.252 364 V C 1.162 177.330 176.094 0.122 0.000 1.067 364 V CA 2.139 64.460 62.300 0.034 0.000 1.081 364 V CB -0.031 31.776 31.823 -0.027 0.000 0.686 364 V HN 0.594 nan 8.190 nan 0.000 0.468 365 D N -0.529 119.906 120.400 0.059 0.000 2.481 365 D HA 0.372 5.011 4.640 -0.002 0.000 0.244 365 D C -2.643 173.709 176.300 0.087 0.000 1.057 365 D CA -2.138 51.912 54.000 0.083 0.000 0.848 365 D CB 2.381 43.225 40.800 0.074 0.000 1.388 365 D HN 0.036 nan 8.370 nan 0.000 0.475 366 P HA 0.202 nan 4.420 nan 0.000 0.274 366 P C -0.911 176.452 177.300 0.106 0.000 1.237 366 P CA -0.355 62.807 63.100 0.103 0.000 0.793 366 P CB 0.626 32.381 31.700 0.092 0.000 0.977 367 N N 1.891 120.667 118.700 0.127 0.000 3.357 367 N HA 0.137 4.876 4.740 -0.002 0.000 0.206 367 N C -2.402 173.201 175.510 0.154 0.000 1.458 367 N CA -1.141 51.993 53.050 0.140 0.000 0.776 367 N CB 0.101 38.684 38.487 0.161 0.000 1.626 367 N HN -0.015 nan 8.380 nan 0.000 0.644 368 P HA -0.053 nan 4.420 nan 0.000 0.217 368 P C 0.956 178.310 177.300 0.090 0.000 1.148 368 P CA 1.124 64.273 63.100 0.082 0.000 0.828 368 P CB 0.409 32.146 31.700 0.062 0.000 0.783 369 S N -1.753 114.018 115.700 0.118 0.000 2.481 369 S HA -0.032 4.436 4.470 -0.002 0.000 0.231 369 S C 0.533 175.255 174.600 0.202 0.000 0.996 369 S CA 0.223 58.500 58.200 0.128 0.000 0.942 369 S CB -0.623 62.647 63.200 0.118 0.000 0.768 369 S HN 0.102 nan 8.310 nan 0.000 0.520 370 F N 3.278 123.253 119.950 0.042 0.000 2.391 370 F HA 0.367 4.893 4.527 -0.002 0.000 0.359 370 F C -0.206 175.619 175.800 0.041 0.000 1.122 370 F CA -2.242 55.784 58.000 0.043 0.000 1.120 370 F CB 0.617 39.628 39.000 0.018 0.000 1.142 370 F HN -0.171 nan 8.300 nan 0.000 0.483 371 D N 7.058 127.254 120.400 -0.339 0.000 2.551 371 D HA 0.002 4.641 4.640 -0.002 0.000 0.223 371 D C 1.553 177.391 176.300 -0.770 0.000 1.144 371 D CA 0.247 54.006 54.000 -0.401 0.000 1.025 371 D CB -0.147 40.552 40.800 -0.169 0.000 1.085 371 D HN 0.809 nan 8.370 nan 0.000 0.506 372 I N 2.535 122.499 120.570 -1.010 0.000 2.264 372 I HA -0.243 3.925 4.170 -0.002 0.000 0.248 372 I C 2.295 178.366 176.117 -0.076 0.000 1.111 372 I CA 0.890 61.729 61.300 -0.768 0.000 1.382 372 I CB 0.155 38.038 38.000 -0.196 0.000 1.060 372 I HN 0.240 nan 8.210 nan 0.000 0.418 373 R N 0.661 120.999 120.500 -0.269 0.000 2.073 373 R HA -0.186 4.153 4.340 -0.002 0.000 0.234 373 R C 2.308 178.527 176.300 -0.136 0.000 1.134 373 R CA 1.654 57.512 56.100 -0.403 0.000 0.952 373 R CB -0.361 29.442 30.300 -0.828 0.000 0.850 373 R HN 0.491 nan 8.270 nan 0.000 0.433 374 A N 0.296 123.019 122.820 -0.161 0.000 1.933 374 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 374 A C 1.962 179.516 177.584 -0.051 0.000 1.175 374 A CA 1.211 53.193 52.037 -0.092 0.000 0.628 374 A CB -0.749 18.202 19.000 -0.081 0.000 0.814 374 A HN 0.527 nan 8.150 nan 0.000 0.444 375 F N -0.551 119.270 119.950 -0.216 0.000 2.069 375 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 375 F C 2.094 177.666 175.800 -0.381 0.000 1.113 375 F CA 2.015 59.843 58.000 -0.286 0.000 1.214 375 F CB -0.409 38.386 39.000 -0.342 0.000 0.978 375 F HN 0.297 nan 8.300 nan 0.000 0.474 376 Y N 0.103 120.470 120.300 0.111 0.000 2.314 376 Y HA -0.100 4.449 4.550 -0.002 0.000 0.293 376 Y C 2.302 178.100 175.900 -0.170 0.000 1.129 376 Y CA 1.256 59.346 58.100 -0.017 0.000 1.201 376 Y CB -0.589 37.971 38.460 0.166 0.000 0.999 376 Y HN 0.073 nan 8.280 nan 0.000 0.541 377 L N -0.545 120.677 121.223 -0.001 0.000 2.093 377 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 377 L C 2.637 179.378 176.870 -0.216 0.000 1.085 377 L CA 1.225 56.005 54.840 -0.100 0.000 0.755 377 L CB -0.380 41.671 42.059 -0.013 0.000 0.904 377 L HN 0.125 nan 8.230 nan 0.000 0.435 378 R N 0.281 120.655 120.500 -0.210 0.000 2.075 378 R HA -0.205 4.134 4.340 -0.002 0.000 0.232 378 R C 2.322 178.444 176.300 -0.297 0.000 1.126 378 R CA 1.376 57.346 56.100 -0.217 0.000 0.963 378 R CB -0.203 29.980 30.300 -0.195 0.000 0.858 378 R HN 0.189 nan 8.270 nan 0.000 0.435 379 L N 0.751 121.725 121.223 -0.416 0.000 2.017 379 L HA -0.039 4.299 4.340 -0.002 0.000 0.208 379 L C 2.250 178.892 176.870 -0.381 0.000 1.073 379 L CA 2.191 56.787 54.840 -0.406 0.000 0.745 379 L CB -0.822 40.907 42.059 -0.550 0.000 0.894 379 L HN 0.226 nan 8.230 nan 0.000 0.432 380 A N -0.731 121.807 122.820 -0.470 0.000 1.908 380 A HA -0.292 4.026 4.320 -0.002 0.000 0.218 380 A C 2.344 179.490 177.584 -0.729 0.000 1.181 380 A CA 1.911 53.521 52.037 -0.713 0.000 0.627 380 A CB -0.794 17.521 19.000 -1.141 0.000 0.818 380 A HN 0.666 nan 8.150 nan 0.000 0.445 381 E N -0.356 119.509 120.200 -0.558 0.000 2.077 381 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 381 E C 2.145 178.647 176.600 -0.162 0.000 0.989 381 E CA 1.358 57.630 56.400 -0.212 0.000 0.800 381 E CB -0.179 29.474 29.700 -0.079 0.000 0.746 381 E HN 0.780 nan 8.360 nan 0.000 0.452 382 Q N 0.192 119.868 119.800 -0.208 0.000 2.084 382 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 382 Q C 2.461 178.317 176.000 -0.240 0.000 0.978 382 Q CA 1.335 57.028 55.803 -0.183 0.000 0.844 382 Q CB -0.055 28.568 28.738 -0.193 0.000 0.898 382 Q HN 0.374 nan 8.270 nan 0.000 0.426 383 L N 0.092 121.110 121.223 -0.342 0.000 2.056 383 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 383 L C 2.454 179.062 176.870 -0.438 0.000 1.078 383 L CA 0.890 55.407 54.840 -0.538 0.000 0.749 383 L CB -0.588 40.986 42.059 -0.809 0.000 0.901 383 L HN 0.203 nan 8.230 nan 0.000 0.433 384 A N -0.047 122.632 122.820 -0.236 0.000 2.067 384 A HA -0.158 4.160 4.320 -0.002 0.000 0.219 384 A C 2.435 180.016 177.584 -0.005 0.000 1.158 384 A CA 1.628 53.658 52.037 -0.011 0.000 0.661 384 A CB -0.465 18.629 19.000 0.156 0.000 0.801 384 A HN 0.519 nan 8.150 nan 0.000 0.452 385 S N -0.663 115.000 115.700 -0.062 0.000 2.527 385 S HA 0.225 4.693 4.470 -0.002 0.000 0.222 385 S C 0.566 175.117 174.600 -0.081 0.000 0.985 385 S CA -0.342 57.830 58.200 -0.048 0.000 0.921 385 S CB -0.625 62.548 63.200 -0.046 0.000 0.772 385 S HN 0.375 nan 8.310 nan 0.000 0.529 386 L N 2.274 123.406 121.223 -0.151 0.000 2.513 386 L HA 0.216 4.555 4.340 -0.002 0.000 0.272 386 L C 0.421 177.235 176.870 -0.093 0.000 1.187 386 L CA -0.133 54.543 54.840 -0.272 0.000 0.895 386 L CB 0.296 42.068 42.059 -0.477 0.000 1.147 386 L HN 0.329 nan 8.230 nan 0.000 0.483 387 Q N 5.837 125.625 119.800 -0.020 0.000 2.294 387 Q HA 0.313 4.651 4.340 -0.002 0.000 0.257 387 Q C -2.238 173.874 176.000 0.187 0.000 0.955 387 Q CA -1.309 54.544 55.803 0.084 0.000 0.936 387 Q CB 1.266 30.058 28.738 0.090 0.000 1.188 387 Q HN 0.274 nan 8.270 nan 0.000 0.420 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P CA 0.000 63.179 63.100 0.132 0.000 0.800 388 P CB 0.000 31.739 31.700 0.065 0.000 0.726