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 2whx_1_A DATA FIRST_RESID 21 DATA SEQUENCE GVYRIMQRGL FGKTQVGVGI HMEGVFHTMW HVTRGSVICH EXXRLEPSWA DATA SEQUENCE DVRNDMISYG GGWRLGDKWD KEEDVQVLAI EPGKNPKHVQ TKPGLFXXXX DATA SEQUENCE XEIGAVTLDF KPGTSGSPII NKKGKVIGLY GNXXXXXXXX XVSAITQAER DATA SEQUENCE IGEPDYEVDE DIFRKKRLTI MDLHPGAGKT KRILPSIVRE ALKRRLRTLI DATA SEQUENCE LAPTRVVAAE MEEALRGLPI RYQTPAVKSD HTGREIVDLM CHATFTTRLL DATA SEQUENCE SSTRVPNYNL IVMDEAHFTD PCSVAARGYI STRVEMGEAA AIFMTATPPG DATA SEQUENCE STDPFPQSNS PIEDIEREIP ERSWNTGFDW ITDYQGKTVW FVPSIKAGND DATA SEQUENCE IANCLRKSGK RVIQLSRKTF DTEYPKTKLT DWDFVVTTDI SEMGANFRAG DATA SEQUENCE RVIDPRRCLK PVILTDGPER VILAGPIPVT PASAAQRRGR IGRNPAQEDD DATA SEQUENCE QYVFSGDPLK NDEDHAHWTE AKMLLDNIYT PEGIIPTLFG PEREKTQAID DATA SEQUENCE GEFRLRGEQR KTFVELMRRG DLPVWLSYKV ASAGISYKDR EWCFTGERNN DATA SEQUENCE QILEENMEVE IWTREGEKKK LRPKWLDARV YADPMALKDF KEFASGRK 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 21 G C 0.000 174.977 174.900 0.128 0.000 0.946 21 G CA 0.000 45.173 45.100 0.122 0.000 0.502 22 V N 1.903 121.762 119.914 -0.092 0.000 2.394 22 V HA 0.680 4.802 4.120 0.002 0.000 0.282 22 V C -1.139 174.848 176.094 -0.178 0.000 1.031 22 V CA -0.462 61.814 62.300 -0.041 0.000 0.881 22 V CB 0.599 32.379 31.823 -0.073 0.000 0.982 22 V HN 0.407 nan 8.190 nan 0.000 0.451 23 Y N 3.020 123.404 120.300 0.140 0.000 2.409 23 Y HA 0.584 5.132 4.550 -0.004 0.000 0.343 23 Y C 0.656 176.633 175.900 0.129 0.000 0.973 23 Y CA -0.980 57.211 58.100 0.152 0.000 1.064 23 Y CB 1.757 40.368 38.460 0.251 0.000 1.207 23 Y HN 0.493 nan 8.280 nan 0.000 0.452 24 R N 3.206 123.821 120.500 0.192 0.000 2.347 24 R HA 0.366 4.707 4.340 0.002 0.000 0.304 24 R C -0.665 175.711 176.300 0.126 0.000 1.072 24 R CA -0.433 55.739 56.100 0.119 0.000 0.980 24 R CB 0.832 31.163 30.300 0.051 0.000 0.986 24 R HN 0.671 nan 8.270 nan 0.000 0.448 25 I N 3.929 124.563 120.570 0.107 0.000 2.304 25 I HA 0.220 4.392 4.170 0.002 0.000 0.291 25 I C -0.619 175.501 176.117 0.005 0.000 1.018 25 I CA -0.475 60.855 61.300 0.051 0.000 1.260 25 I CB 0.635 38.681 38.000 0.078 0.000 1.390 25 I HN 0.440 nan 8.210 nan 0.000 0.475 26 M N 6.494 126.080 119.600 -0.023 0.000 2.478 26 M HA 0.406 4.888 4.480 0.002 0.000 0.327 26 M C -0.606 175.666 176.300 -0.047 0.000 1.187 26 M CA -0.348 54.934 55.300 -0.030 0.000 1.022 26 M CB 1.394 33.977 32.600 -0.030 0.000 1.629 26 M HN 0.590 nan 8.290 nan 0.000 0.461 27 Q N 1.291 121.063 119.800 -0.046 0.000 2.333 27 Q HA 0.429 4.771 4.340 0.002 0.000 0.268 27 Q C -0.993 174.971 176.000 -0.059 0.000 1.007 27 Q CA -0.667 55.103 55.803 -0.055 0.000 0.810 27 Q CB 2.084 30.791 28.738 -0.052 0.000 1.264 27 Q HN 0.577 nan 8.270 nan 0.000 0.452 28 R N 2.275 122.739 120.500 -0.060 0.000 2.347 28 R HA 0.367 4.708 4.340 0.002 0.000 0.304 28 R C 0.081 176.335 176.300 -0.076 0.000 1.072 28 R CA 0.420 56.483 56.100 -0.061 0.000 0.980 28 R CB 0.601 30.872 30.300 -0.049 0.000 0.986 28 R HN 0.735 nan 8.270 nan 0.000 0.448 29 G N 2.555 111.290 108.800 -0.109 0.000 2.543 29 G HA2 0.144 4.105 3.960 0.002 0.000 0.267 29 G HA3 0.144 4.105 3.960 0.002 0.000 0.267 29 G C 0.643 175.465 174.900 -0.131 0.000 1.406 29 G CA -0.655 44.355 45.100 -0.151 0.000 1.048 29 G HN 0.592 nan 8.290 nan 0.000 0.548 30 L N -1.076 120.042 121.223 -0.174 0.000 2.046 30 L HA 0.029 4.370 4.340 0.002 0.000 0.208 30 L C 1.906 178.837 176.870 0.102 0.000 1.077 30 L CA 1.644 56.471 54.840 -0.022 0.000 0.747 30 L CB -0.177 41.928 42.059 0.077 0.000 0.896 30 L HN 0.664 nan 8.230 nan 0.000 0.432 31 F N -3.869 116.076 119.950 -0.008 0.000 3.031 31 F HA 0.489 5.018 4.527 0.003 0.000 0.365 31 F C 0.498 176.293 175.800 -0.008 0.000 1.128 31 F CA -0.482 57.513 58.000 -0.008 0.000 1.068 31 F CB -0.871 38.125 39.000 -0.007 0.000 1.280 31 F HN -0.207 nan 8.300 nan 0.000 0.529 32 G N 1.068 109.691 108.800 -0.296 0.000 2.887 32 G HA2 0.755 4.716 3.960 0.002 0.000 0.277 32 G HA3 0.755 4.716 3.960 0.002 0.000 0.277 32 G C -1.438 173.396 174.900 -0.110 0.000 1.346 32 G CA -0.262 44.733 45.100 -0.175 0.000 1.058 32 G HN 0.436 nan 8.290 nan 0.000 0.535 33 K N -0.449 119.904 120.400 -0.079 0.000 2.561 33 K HA 0.727 5.048 4.320 0.002 0.000 0.254 33 K C -0.540 176.032 176.600 -0.046 0.000 0.942 33 K CA -0.221 56.032 56.287 -0.058 0.000 0.818 33 K CB 1.075 33.554 32.500 -0.036 0.000 1.306 33 K HN 1.558 nan 8.250 nan 0.000 0.435 34 T N -1.672 112.855 114.554 -0.045 0.000 2.876 34 T HA 0.561 4.912 4.350 0.002 0.000 0.289 34 T C -0.242 174.445 174.700 -0.021 0.000 1.014 34 T CA -0.722 61.360 62.100 -0.031 0.000 0.986 34 T CB 1.690 70.537 68.868 -0.034 0.000 1.021 34 T HN 0.671 nan 8.240 nan 0.000 0.458 35 Q N 1.491 121.287 119.800 -0.008 0.000 2.296 35 Q HA 0.419 4.761 4.340 0.002 0.000 0.262 35 Q C 0.699 176.701 176.000 0.005 0.000 0.981 35 Q CA -0.552 55.251 55.803 0.001 0.000 0.905 35 Q CB 0.889 29.633 28.738 0.010 0.000 1.186 35 Q HN 0.762 nan 8.270 nan 0.000 0.399 36 V N 0.742 120.656 119.914 -0.001 0.000 3.578 36 V HA 0.621 4.742 4.120 0.002 0.000 0.290 36 V C 0.513 176.602 176.094 -0.007 0.000 1.376 36 V CA 0.539 62.836 62.300 -0.005 0.000 1.083 36 V CB 0.035 31.842 31.823 -0.026 0.000 0.911 36 V HN 0.785 nan 8.190 nan 0.000 0.433 37 G N -0.513 108.294 108.800 0.010 0.000 2.336 37 G HA2 0.484 4.446 3.960 0.002 0.000 0.286 37 G HA3 0.484 4.446 3.960 0.002 0.000 0.286 37 G C -1.732 173.197 174.900 0.049 0.000 1.269 37 G CA 0.136 45.247 45.100 0.019 0.000 0.873 37 G HN 0.535 nan 8.290 nan 0.000 0.494 38 V N -0.456 119.492 119.914 0.058 0.000 2.925 38 V HA 0.937 5.058 4.120 0.002 0.000 0.311 38 V C 0.559 176.685 176.094 0.055 0.000 1.104 38 V CA 0.116 62.462 62.300 0.076 0.000 0.954 38 V CB 1.627 33.476 31.823 0.043 0.000 1.022 38 V HN 1.804 nan 8.190 nan 0.000 0.427 39 G N 2.014 110.853 108.800 0.064 0.000 2.680 39 G HA2 0.858 4.820 3.960 0.002 0.000 0.290 39 G HA3 0.858 4.820 3.960 0.002 0.000 0.290 39 G C -1.661 173.059 174.900 -0.300 0.000 1.355 39 G CA -0.710 44.189 45.100 -0.335 0.000 0.903 39 G HN 0.626 nan 8.290 nan 0.000 0.474 40 I N 0.331 120.577 120.570 -0.540 0.000 2.499 40 I HA 0.324 4.496 4.170 0.002 0.000 0.288 40 I C -0.584 175.589 176.117 0.094 0.000 1.048 40 I CA -0.818 60.435 61.300 -0.079 0.000 1.062 40 I CB 2.282 40.238 38.000 -0.073 0.000 1.238 40 I HN 0.488 nan 8.210 nan 0.000 0.426 41 H N 4.907 124.152 119.070 0.291 0.000 2.508 41 H HA 0.528 5.087 4.556 0.006 0.000 0.344 41 H C 0.094 175.538 175.328 0.194 0.000 1.192 41 H CA -0.220 56.016 56.048 0.313 0.000 1.290 41 H CB 1.581 31.573 29.762 0.383 0.000 1.571 41 H HN 0.488 nan 8.280 nan 0.000 0.555 42 M N 0.609 120.131 119.600 -0.130 0.000 2.394 42 M HA 0.204 4.685 4.480 0.002 0.000 0.203 42 M C 0.779 177.049 176.300 -0.050 0.000 1.713 42 M CA 0.935 56.197 55.300 -0.063 0.000 1.063 42 M CB -0.308 32.257 32.600 -0.059 0.000 1.431 42 M HN 0.677 nan 8.290 nan 0.000 0.572 43 E N -0.683 119.455 120.200 -0.104 0.000 2.672 43 E HA 0.644 4.995 4.350 0.002 0.000 0.235 43 E C 0.599 177.108 176.600 -0.151 0.000 0.906 43 E CA -0.133 56.095 56.400 -0.286 0.000 0.973 43 E CB -0.298 29.234 29.700 -0.279 0.000 1.478 43 E HN 0.398 nan 8.360 nan 0.000 0.430 44 G N -0.063 108.656 108.800 -0.136 0.000 4.084 44 G HA2 0.463 4.424 3.960 0.002 0.000 0.293 44 G HA3 0.463 4.424 3.960 0.002 0.000 0.293 44 G C -0.642 174.153 174.900 -0.175 0.000 1.303 44 G CA 0.141 45.134 45.100 -0.178 0.000 1.289 44 G HN 0.455 nan 8.290 nan 0.000 0.609 45 V N 0.612 120.368 119.914 -0.262 0.000 2.531 45 V HA 0.468 4.589 4.120 0.002 0.000 0.301 45 V C -1.081 174.879 176.094 -0.224 0.000 1.034 45 V CA -1.131 61.046 62.300 -0.204 0.000 0.865 45 V CB 1.784 33.451 31.823 -0.259 0.000 0.995 45 V HN 0.287 nan 8.190 nan 0.000 0.424 46 F N 4.904 124.766 119.950 -0.147 0.000 2.405 46 F HA 0.536 5.069 4.527 0.009 0.000 0.355 46 F C 0.330 176.070 175.800 -0.101 0.000 1.121 46 F CA -0.098 57.919 58.000 0.029 0.000 1.112 46 F CB 0.461 39.539 39.000 0.131 0.000 1.126 46 F HN 0.527 nan 8.300 nan 0.000 0.481 47 H N 4.291 123.086 119.070 -0.457 0.000 2.481 47 H HA 0.432 5.005 4.556 0.028 0.000 0.333 47 H C -0.132 175.003 175.328 -0.322 0.000 1.066 47 H CA -0.503 55.339 56.048 -0.343 0.000 1.209 47 H CB 2.073 31.426 29.762 -0.682 0.000 1.445 47 H HN 0.653 nan 8.280 nan 0.000 0.488 48 T N 1.671 116.318 114.554 0.156 0.000 2.645 48 T HA 0.445 4.796 4.350 0.002 0.000 0.300 48 T C -0.947 173.933 174.700 0.299 0.000 1.210 48 T CA -0.743 61.449 62.100 0.153 0.000 1.034 48 T CB 1.398 70.314 68.868 0.080 0.000 1.537 48 T HN 0.457 nan 8.240 nan 0.000 0.492 49 M N 1.768 121.480 119.600 0.188 0.000 2.423 49 M HA 0.288 4.769 4.480 0.002 0.000 0.335 49 M C 1.068 177.469 176.300 0.168 0.000 1.177 49 M CA -0.873 54.546 55.300 0.197 0.000 1.038 49 M CB 1.454 34.151 32.600 0.161 0.000 1.641 49 M HN 0.783 nan 8.290 nan 0.000 0.455 50 W N 4.390 125.732 121.300 0.069 0.000 2.318 50 W HA -0.252 4.407 4.660 -0.002 0.000 0.313 50 W C 2.063 178.614 176.519 0.054 0.000 1.221 50 W CA 2.642 60.019 57.345 0.053 0.000 1.266 50 W CB -0.478 28.991 29.460 0.016 0.000 1.150 50 W HN 0.920 nan 8.180 nan 0.000 0.496 51 H N 0.060 119.178 119.070 0.079 0.000 2.545 51 H HA -0.082 4.474 4.556 0.002 0.000 0.282 51 H C 1.965 177.237 175.328 -0.094 0.000 1.020 51 H CA 1.520 57.550 56.048 -0.030 0.000 1.243 51 H CB -0.894 28.925 29.762 0.096 0.000 1.377 51 H HN 0.099 nan 8.280 nan 0.000 0.581 52 V N 1.588 121.179 119.914 -0.539 0.000 2.379 52 V HA -0.180 3.941 4.120 0.002 0.000 0.245 52 V C 2.799 178.765 176.094 -0.213 0.000 1.044 52 V CA 2.300 64.376 62.300 -0.373 0.000 1.036 52 V CB -0.444 31.216 31.823 -0.272 0.000 0.664 52 V HN 0.734 nan 8.190 nan 0.000 0.453 53 T N -3.866 110.552 114.554 -0.227 0.000 3.018 53 T HA 0.109 4.460 4.350 0.002 0.000 0.246 53 T C 1.091 175.588 174.700 -0.338 0.000 1.026 53 T CA 0.086 62.078 62.100 -0.182 0.000 1.081 53 T CB -0.003 68.865 68.868 0.000 0.000 0.970 53 T HN 0.335 nan 8.240 nan 0.000 0.475 54 R N 1.099 121.171 120.500 -0.712 0.000 3.641 54 R HA -0.160 4.181 4.340 0.002 0.000 0.286 54 R C 1.106 176.870 176.300 -0.893 0.000 1.153 54 R CA 0.409 55.843 56.100 -1.111 0.000 0.775 54 R CB -2.318 27.677 30.300 -0.509 0.000 1.215 54 R HN 0.993 nan 8.270 nan 0.000 0.474 55 G N -0.983 107.402 108.800 -0.691 0.000 2.143 55 G HA2 -0.341 3.621 3.960 0.002 0.000 0.248 55 G HA3 -0.341 3.621 3.960 0.002 0.000 0.248 55 G C 0.125 175.025 174.900 0.001 0.000 0.991 55 G CA 0.328 45.310 45.100 -0.197 0.000 0.689 55 G HN 0.411 nan 8.290 nan 0.000 0.522 56 S N -0.690 115.004 115.700 -0.011 0.000 2.617 56 S HA 0.601 5.072 4.470 0.002 0.000 0.269 56 S C 0.839 175.491 174.600 0.087 0.000 1.292 56 S CA -0.099 58.112 58.200 0.019 0.000 1.010 56 S CB 1.872 65.045 63.200 -0.045 0.000 0.944 56 S HN 1.427 nan 8.310 nan 0.000 0.536 57 V N 1.798 121.733 119.914 0.036 0.000 2.614 57 V HA 0.535 4.656 4.120 0.002 0.000 0.291 57 V C 0.072 176.090 176.094 -0.126 0.000 1.049 57 V CA -0.667 61.632 62.300 -0.002 0.000 1.038 57 V CB 0.007 31.830 31.823 0.000 0.000 0.980 57 V HN 0.724 nan 8.190 nan 0.000 0.481 58 I N 3.121 123.538 120.570 -0.256 0.000 2.603 58 I HA 0.919 5.090 4.170 0.002 0.000 0.300 58 I C -0.323 175.609 176.117 -0.308 0.000 1.017 58 I CA -0.624 60.482 61.300 -0.323 0.000 1.098 58 I CB 1.368 39.075 38.000 -0.488 0.000 1.279 58 I HN 1.001 nan 8.210 nan 0.000 0.437 59 C N 1.856 120.995 119.300 -0.268 0.000 2.782 59 C HA 0.786 5.247 4.460 0.002 0.000 0.328 59 C C 1.073 175.927 174.990 -0.228 0.000 1.145 59 C CA 0.188 59.066 59.018 -0.233 0.000 1.358 59 C CB 0.450 28.099 27.740 -0.151 0.000 1.841 59 C HN 1.170 nan 8.230 nan 0.000 0.477 60 H N -0.479 118.445 119.070 -0.244 0.000 2.582 60 H HA 0.651 5.208 4.556 0.002 0.000 0.269 60 H C 1.153 176.403 175.328 -0.130 0.000 0.962 60 H CA 2.140 58.069 56.048 -0.197 0.000 1.230 60 H CB -0.760 28.852 29.762 -0.249 0.000 1.445 60 H HN 2.236 nan 8.280 nan 0.000 0.528 65 L N 2.743 123.916 121.223 -0.083 0.000 2.319 65 L HA 0.551 4.892 4.340 0.002 0.000 0.281 65 L C -0.052 176.926 176.870 0.178 0.000 1.005 65 L CA -0.726 54.111 54.840 -0.005 0.000 0.828 65 L CB 2.202 44.167 42.059 -0.158 0.000 1.227 65 L HN 0.711 nan 8.230 nan 0.000 0.415 66 E N 4.918 125.256 120.200 0.232 0.000 2.197 66 E HA 0.350 4.701 4.350 0.002 0.000 0.281 66 E C -2.351 174.394 176.600 0.241 0.000 0.995 66 E CA -1.850 54.692 56.400 0.237 0.000 0.808 66 E CB 1.442 31.211 29.700 0.116 0.000 1.093 66 E HN 0.239 nan 8.360 nan 0.000 0.394 67 P HA 0.010 nan 4.420 nan 0.000 0.271 67 P C 0.197 177.460 177.300 -0.061 0.000 1.226 67 P CA 0.192 63.118 63.100 -0.289 0.000 0.765 67 P CB 0.684 32.237 31.700 -0.245 0.000 0.835 68 S N 1.142 116.831 115.700 -0.018 0.000 2.604 68 S HA 0.239 4.710 4.470 0.002 0.000 0.235 68 S C -0.241 174.500 174.600 0.234 0.000 1.043 68 S CA -0.390 57.872 58.200 0.103 0.000 0.997 68 S CB 0.002 63.274 63.200 0.119 0.000 0.956 68 S HN 0.538 nan 8.310 nan 0.000 0.535 69 W N 0.662 121.958 121.300 -0.008 0.000 3.425 69 W HA 0.695 5.357 4.660 0.004 0.000 0.318 69 W C -1.673 174.872 176.519 0.043 0.000 1.201 69 W CA -0.516 56.852 57.345 0.039 0.000 1.212 69 W CB 1.368 30.888 29.460 0.100 0.000 1.355 69 W HN 0.217 nan 8.180 nan 0.000 0.515 70 A N 3.671 126.129 122.820 -0.604 0.000 2.594 70 A HA 0.719 5.041 4.320 0.002 0.000 0.295 70 A C -2.100 174.970 177.584 -0.857 0.000 1.071 70 A CA -0.747 50.962 52.037 -0.546 0.000 0.685 70 A CB 1.735 20.637 19.000 -0.163 0.000 1.285 70 A HN 0.471 nan 8.150 nan 0.000 0.405 71 D N 1.164 121.155 120.400 -0.682 0.000 2.575 71 D HA 0.388 5.029 4.640 0.002 0.000 0.250 71 D C 0.260 176.267 176.300 -0.489 0.000 1.279 71 D CA -0.458 53.186 54.000 -0.593 0.000 0.925 71 D CB 1.962 42.414 40.800 -0.579 0.000 1.261 71 D HN 0.257 nan 8.370 nan 0.000 0.567 72 V N 2.935 122.494 119.914 -0.590 0.000 2.649 72 V HA -0.071 4.050 4.120 0.002 0.000 0.248 72 V C 2.081 177.958 176.094 -0.361 0.000 1.054 72 V CA 1.372 63.252 62.300 -0.700 0.000 1.073 72 V CB -0.021 31.270 31.823 -0.887 0.000 0.699 72 V HN 0.563 nan 8.190 nan 0.000 0.463 73 R N 0.371 120.705 120.500 -0.276 0.000 2.073 73 R HA -0.092 4.249 4.340 0.002 0.000 0.229 73 R C 1.855 178.078 176.300 -0.127 0.000 1.120 73 R CA 1.768 57.765 56.100 -0.172 0.000 0.967 73 R CB -0.451 29.759 30.300 -0.148 0.000 0.862 73 R HN 0.697 nan 8.270 nan 0.000 0.436 74 N N 0.695 119.309 118.700 -0.144 0.000 2.280 74 N HA -0.058 4.683 4.740 0.002 0.000 0.192 74 N C -0.030 175.441 175.510 -0.065 0.000 1.109 74 N CA 0.641 53.631 53.050 -0.100 0.000 0.855 74 N CB -0.016 38.400 38.487 -0.118 0.000 0.974 74 N HN 0.315 nan 8.380 nan 0.000 0.482 75 D N -0.923 119.442 120.400 -0.057 0.000 2.848 75 D HA -0.138 4.504 4.640 0.002 0.000 0.245 75 D C -0.519 175.842 176.300 0.101 0.000 1.122 75 D CA 0.775 54.826 54.000 0.084 0.000 0.769 75 D CB -1.504 39.390 40.800 0.157 0.000 1.025 75 D HN 0.692 nan 8.370 nan 0.000 0.423 76 M N 1.426 121.033 119.600 0.013 0.000 2.484 76 M HA 0.634 5.115 4.480 0.002 0.000 0.289 76 M C -0.725 175.605 176.300 0.051 0.000 1.206 76 M CA -0.897 54.406 55.300 0.005 0.000 0.892 76 M CB 2.569 34.979 32.600 -0.317 0.000 1.712 76 M HN 0.235 nan 8.290 nan 0.000 0.462 77 I N 1.303 122.057 120.570 0.307 0.000 2.841 77 I HA 0.674 4.845 4.170 0.002 0.000 0.298 77 I C -1.343 175.084 176.117 0.517 0.000 1.304 77 I CA -0.129 61.359 61.300 0.313 0.000 1.019 77 I CB 2.246 40.417 38.000 0.285 0.000 1.282 77 I HN 0.863 nan 8.210 nan 0.000 0.432 78 S N 4.349 120.268 115.700 0.364 0.000 2.549 78 S HA 0.685 5.156 4.470 0.002 0.000 0.280 78 S C -1.582 173.012 174.600 -0.009 0.000 1.109 78 S CA -0.664 57.703 58.200 0.278 0.000 0.905 78 S CB 1.631 65.097 63.200 0.444 0.000 1.081 78 S HN 0.471 nan 8.310 nan 0.000 0.477 79 Y N 0.377 120.755 120.300 0.129 0.000 2.376 79 Y HA 0.663 5.212 4.550 -0.002 0.000 0.340 79 Y C 1.237 177.189 175.900 0.087 0.000 0.965 79 Y CA 0.211 58.396 58.100 0.141 0.000 1.078 79 Y CB 2.072 40.643 38.460 0.185 0.000 1.193 79 Y HN 1.248 nan 8.280 nan 0.000 0.452 80 G N 1.036 109.958 108.800 0.203 0.000 2.194 80 G HA2 0.113 4.074 3.960 0.002 0.000 0.236 80 G HA3 0.113 4.074 3.960 0.002 0.000 0.236 80 G C 0.252 175.206 174.900 0.090 0.000 0.987 80 G CA -0.032 45.149 45.100 0.136 0.000 0.635 80 G HN 1.603 nan 8.290 nan 0.000 0.520 81 G N -1.534 107.316 108.800 0.084 0.000 2.333 81 G HA2 0.629 4.590 3.960 0.002 0.000 0.288 81 G HA3 0.629 4.590 3.960 0.002 0.000 0.288 81 G C 0.293 175.233 174.900 0.067 0.000 1.286 81 G CA 0.696 45.839 45.100 0.071 0.000 0.865 81 G HN 1.676 nan 8.290 nan 0.000 0.506 82 G N -1.207 107.604 108.800 0.018 0.000 2.634 82 G HA2 0.399 4.360 3.960 0.002 0.000 0.255 82 G HA3 0.399 4.360 3.960 0.002 0.000 0.255 82 G C 0.076 174.983 174.900 0.012 0.000 1.205 82 G CA -0.306 44.744 45.100 -0.083 0.000 0.884 82 G HN 0.665 nan 8.290 nan 0.000 0.549 83 W N 2.051 123.157 121.300 -0.324 0.000 2.692 83 W HA 0.079 4.747 4.660 0.013 0.000 0.339 83 W C 0.907 177.458 176.519 0.053 0.000 1.415 83 W CA -0.564 56.774 57.345 -0.012 0.000 1.389 83 W CB 0.390 29.690 29.460 -0.267 0.000 1.492 83 W HN 0.522 nan 8.180 nan 0.000 0.545 84 R N 3.636 124.174 120.500 0.062 0.000 2.093 84 R HA -0.101 4.240 4.340 0.002 0.000 0.224 84 R C 0.909 177.073 176.300 -0.226 0.000 1.101 84 R CA 0.631 56.684 56.100 -0.078 0.000 0.979 84 R CB -0.349 29.957 30.300 0.009 0.000 0.877 84 R HN 0.486 nan 8.270 nan 0.000 0.441 85 L N -0.818 120.062 121.223 -0.572 0.000 2.401 85 L HA 0.408 4.750 4.340 0.002 0.000 0.283 85 L C 0.959 177.808 176.870 -0.035 0.000 1.151 85 L CA 0.034 54.656 54.840 -0.364 0.000 0.942 85 L CB 0.823 42.562 42.059 -0.533 0.000 1.283 85 L HN -0.108 nan 8.230 nan 0.000 0.442 86 G N 1.276 110.096 108.800 0.034 0.000 3.284 86 G HA2 0.104 4.065 3.960 0.002 0.000 0.236 86 G HA3 0.104 4.065 3.960 0.002 0.000 0.236 86 G C -0.032 174.926 174.900 0.097 0.000 1.158 86 G CA -0.339 44.831 45.100 0.117 0.000 0.774 86 G HN 0.605 nan 8.290 nan 0.000 0.545 87 D N 0.533 120.979 120.400 0.077 0.000 2.341 87 D HA 0.483 5.124 4.640 0.002 0.000 0.245 87 D C 0.350 176.722 176.300 0.119 0.000 1.106 87 D CA 0.477 54.525 54.000 0.080 0.000 0.905 87 D CB 1.263 42.098 40.800 0.059 0.000 1.202 87 D HN 0.007 nan 8.370 nan 0.000 0.426 88 K N 0.544 121.016 120.400 0.121 0.000 2.444 88 K HA 0.329 4.651 4.320 0.002 0.000 0.252 88 K C -1.164 175.560 176.600 0.207 0.000 0.993 88 K CA -1.080 55.305 56.287 0.164 0.000 0.847 88 K CB 1.838 34.418 32.500 0.133 0.000 1.340 88 K HN 0.444 nan 8.250 nan 0.000 0.446 89 W N 4.209 125.540 121.300 0.053 0.000 2.303 89 W HA 0.031 4.681 4.660 -0.018 0.000 0.318 89 W C 0.490 177.029 176.519 0.034 0.000 1.362 89 W CA -0.239 57.133 57.345 0.045 0.000 1.234 89 W CB 0.439 29.932 29.460 0.054 0.000 1.248 89 W HN 0.648 nan 8.180 nan 0.000 0.546 90 D N 3.823 124.003 120.400 -0.368 0.000 2.338 90 D HA -0.132 4.509 4.640 0.002 0.000 0.239 90 D C 0.728 176.570 176.300 -0.763 0.000 1.095 90 D CA 0.454 54.200 54.000 -0.424 0.000 0.888 90 D CB -0.210 40.459 40.800 -0.218 0.000 0.899 90 D HN 0.700 nan 8.370 nan 0.000 0.525 91 K N -2.582 116.819 120.400 -1.664 0.000 3.587 91 K HA -0.268 4.053 4.320 0.002 0.000 0.294 91 K C 1.414 177.297 176.600 -1.194 0.000 1.279 91 K CA 1.643 56.840 56.287 -1.816 0.000 1.004 91 K CB -1.613 30.436 32.500 -0.751 0.000 1.276 91 K HN 0.386 nan 8.250 nan 0.000 0.459 92 E N 0.296 120.060 120.200 -0.727 0.000 2.357 92 E HA 0.285 4.637 4.350 0.002 0.000 0.202 92 E C 0.827 177.485 176.600 0.096 0.000 0.855 92 E CA 0.761 57.049 56.400 -0.186 0.000 1.048 92 E CB 0.044 29.654 29.700 -0.150 0.000 1.037 92 E HN 0.532 nan 8.360 nan 0.000 0.499 93 E N 1.181 121.469 120.200 0.146 0.000 2.359 93 E HA 0.475 4.826 4.350 0.002 0.000 0.255 93 E C -0.578 176.253 176.600 0.386 0.000 1.191 93 E CA -0.005 56.535 56.400 0.233 0.000 0.952 93 E CB -0.004 29.785 29.700 0.149 0.000 1.152 93 E HN 0.372 nan 8.360 nan 0.000 0.496 94 D N -0.994 119.540 120.400 0.223 0.000 2.344 94 D HA 0.450 5.091 4.640 0.002 0.000 0.244 94 D C 0.158 176.547 176.300 0.148 0.000 1.134 94 D CA 0.454 54.551 54.000 0.161 0.000 0.930 94 D CB 1.427 42.287 40.800 0.100 0.000 1.175 94 D HN 0.650 nan 8.370 nan 0.000 0.437 95 V N -1.878 118.076 119.914 0.067 0.000 3.102 95 V HA 0.590 4.711 4.120 0.002 0.000 0.312 95 V C -1.126 174.993 176.094 0.041 0.000 1.135 95 V CA -0.965 61.361 62.300 0.043 0.000 1.022 95 V CB 1.953 33.748 31.823 -0.048 0.000 1.056 95 V HN 0.361 nan 8.190 nan 0.000 0.436 96 Q N 1.109 120.941 119.800 0.053 0.000 2.327 96 Q HA 0.600 4.941 4.340 0.002 0.000 0.270 96 Q C -1.252 174.771 176.000 0.039 0.000 1.022 96 Q CA -0.718 55.125 55.803 0.067 0.000 0.773 96 Q CB 2.410 31.216 28.738 0.114 0.000 1.251 96 Q HN 0.768 nan 8.270 nan 0.000 0.457 97 V N 3.993 123.917 119.914 0.016 0.000 2.405 97 V HA 0.012 4.134 4.120 0.002 0.000 0.264 97 V C 0.056 176.046 176.094 -0.173 0.000 1.048 97 V CA -0.305 61.959 62.300 -0.060 0.000 0.966 97 V CB 0.501 32.294 31.823 -0.050 0.000 1.015 97 V HN 0.576 nan 8.190 nan 0.000 0.477 98 L N 6.782 127.883 121.223 -0.205 0.000 2.384 98 L HA 0.466 4.807 4.340 0.002 0.000 0.258 98 L C 0.920 177.553 176.870 -0.395 0.000 1.266 98 L CA -0.269 54.355 54.840 -0.359 0.000 1.162 98 L CB -0.430 41.439 42.059 -0.317 0.000 1.375 98 L HN 0.690 nan 8.230 nan 0.000 0.420 99 A N 5.237 127.728 122.820 -0.548 0.000 2.444 99 A HA 0.403 4.725 4.320 0.002 0.000 0.273 99 A C 0.099 177.408 177.584 -0.459 0.000 1.136 99 A CA -0.231 51.358 52.037 -0.747 0.000 0.799 99 A CB -0.271 17.770 19.000 -1.599 0.000 1.081 99 A HN 0.476 nan 8.150 nan 0.000 0.509 100 I N 3.570 123.952 120.570 -0.313 0.000 2.316 100 I HA 0.177 4.348 4.170 0.002 0.000 0.286 100 I C 0.310 176.351 176.117 -0.128 0.000 1.107 100 I CA 0.086 61.277 61.300 -0.183 0.000 1.219 100 I CB -0.434 37.498 38.000 -0.115 0.000 1.455 100 I HN 0.687 nan 8.210 nan 0.000 0.498 101 E N 6.929 127.055 120.200 -0.124 0.000 2.313 101 E HA 0.243 4.594 4.350 0.002 0.000 0.276 101 E C -2.136 174.454 176.600 -0.016 0.000 1.031 101 E CA -1.660 54.714 56.400 -0.043 0.000 0.857 101 E CB 0.797 30.494 29.700 -0.005 0.000 1.040 101 E HN 0.291 nan 8.360 nan 0.000 0.408 102 P HA -0.043 nan 4.420 nan 0.000 0.268 102 P C 0.531 177.836 177.300 0.007 0.000 1.204 102 P CA 0.409 63.514 63.100 0.008 0.000 0.768 102 P CB 0.592 32.303 31.700 0.018 0.000 0.842 103 G N 1.821 110.622 108.800 0.002 0.000 2.187 103 G HA2 -0.278 3.683 3.960 0.002 0.000 0.261 103 G HA3 -0.278 3.683 3.960 0.002 0.000 0.261 103 G C 0.034 174.935 174.900 0.002 0.000 1.000 103 G CA 0.418 45.520 45.100 0.002 0.000 0.718 103 G HN 0.621 nan 8.290 nan 0.000 0.519 104 K N -0.464 119.933 120.400 -0.005 0.000 2.435 104 K HA 0.347 4.668 4.320 0.002 0.000 0.251 104 K C -0.253 176.334 176.600 -0.022 0.000 0.954 104 K CA -1.085 55.198 56.287 -0.007 0.000 0.820 104 K CB 0.961 33.461 32.500 0.001 0.000 1.292 104 K HN 0.066 nan 8.250 nan 0.000 0.436 105 N N 2.204 120.893 118.700 -0.020 0.000 2.508 105 N HA 0.146 4.887 4.740 0.002 0.000 0.264 105 N C -2.469 173.008 175.510 -0.054 0.000 1.216 105 N CA -0.991 52.042 53.050 -0.029 0.000 0.943 105 N CB 0.341 38.820 38.487 -0.014 0.000 1.113 105 N HN 0.242 nan 8.380 nan 0.000 0.447 106 P HA 0.079 nan 4.420 nan 0.000 0.261 106 P C -0.478 176.746 177.300 -0.126 0.000 1.183 106 P CA 0.588 63.607 63.100 -0.135 0.000 0.761 106 P CB 0.045 31.663 31.700 -0.136 0.000 0.785 107 K N 2.835 123.127 120.400 -0.181 0.000 2.463 107 K HA 0.335 4.656 4.320 0.002 0.000 0.255 107 K C -0.424 176.070 176.600 -0.176 0.000 0.942 107 K CA -0.644 55.583 56.287 -0.100 0.000 0.814 107 K CB 0.586 33.069 32.500 -0.028 0.000 1.122 107 K HN 0.576 nan 8.250 nan 0.000 0.425 108 H N 1.116 120.159 119.070 -0.045 0.000 2.690 108 H HA 0.373 4.925 4.556 -0.006 0.000 0.314 108 H C -0.691 174.638 175.328 0.002 0.000 1.069 108 H CA -0.464 55.563 56.048 -0.035 0.000 1.436 108 H CB 1.396 31.145 29.762 -0.022 0.000 1.462 108 H HN 0.314 nan 8.280 nan 0.000 0.511 109 V N 4.546 124.524 119.914 0.107 0.000 2.409 109 V HA 0.095 4.216 4.120 0.002 0.000 0.290 109 V C 0.168 176.321 176.094 0.099 0.000 1.017 109 V CA -0.778 61.596 62.300 0.124 0.000 0.841 109 V CB 1.833 33.783 31.823 0.211 0.000 1.003 109 V HN 0.722 nan 8.190 nan 0.000 0.426 110 Q N 2.391 122.238 119.800 0.079 0.000 2.288 110 Q HA 0.627 4.968 4.340 0.002 0.000 0.254 110 Q C -0.256 175.773 176.000 0.048 0.000 0.932 110 Q CA 0.197 56.036 55.803 0.060 0.000 0.902 110 Q CB 1.490 30.259 28.738 0.052 0.000 1.203 110 Q HN 0.863 nan 8.270 nan 0.000 0.415 111 T N 2.035 116.612 114.554 0.038 0.000 2.739 111 T HA 0.374 4.725 4.350 0.002 0.000 0.303 111 T C -1.939 172.773 174.700 0.019 0.000 1.389 111 T CA -0.761 61.355 62.100 0.026 0.000 1.001 111 T CB 1.400 70.279 68.868 0.018 0.000 1.436 111 T HN 0.535 nan 8.240 nan 0.000 0.500 112 K N 2.368 122.781 120.400 0.023 0.000 2.394 112 K HA 0.602 4.923 4.320 0.002 0.000 0.260 112 K C -2.516 174.074 176.600 -0.016 0.000 0.967 112 K CA -2.006 54.305 56.287 0.039 0.000 0.855 112 K CB 1.275 33.828 32.500 0.088 0.000 1.101 112 K HN 0.312 nan 8.250 nan 0.000 0.433 113 P HA 0.246 nan 4.420 nan 0.000 0.274 113 P C -0.533 176.712 177.300 -0.091 0.000 1.246 113 P CA -0.505 62.392 63.100 -0.339 0.000 0.795 113 P CB 1.158 32.177 31.700 -1.134 0.000 1.006 114 G N 0.046 108.822 108.800 -0.040 0.000 2.630 114 G HA2 0.679 4.640 3.960 0.002 0.000 0.296 114 G HA3 0.679 4.640 3.960 0.002 0.000 0.296 114 G C -1.570 173.138 174.900 -0.319 0.000 1.285 114 G CA -0.878 44.144 45.100 -0.130 0.000 0.958 114 G HN 0.372 nan 8.290 nan 0.000 0.479 115 L N 0.161 121.100 121.223 -0.473 0.000 2.307 115 L HA 0.656 4.997 4.340 0.002 0.000 0.284 115 L C -0.829 175.631 176.870 -0.683 0.000 1.023 115 L CA -0.481 54.155 54.840 -0.340 0.000 0.810 115 L CB 1.301 43.310 42.059 -0.084 0.000 1.231 115 L HN 0.397 nan 8.230 nan 0.000 0.423 123 I N 0.145 120.808 120.570 0.156 0.000 2.644 123 I HA 0.773 4.944 4.170 0.002 0.000 0.291 123 I C 0.417 176.679 176.117 0.243 0.000 1.180 123 I CA -0.342 61.064 61.300 0.177 0.000 1.040 123 I CB 1.925 40.017 38.000 0.153 0.000 1.255 123 I HN 0.437 nan 8.210 nan 0.000 0.422 124 G N 3.052 111.995 108.800 0.238 0.000 2.380 124 G HA2 0.816 4.778 3.960 0.002 0.000 0.262 124 G HA3 0.816 4.778 3.960 0.002 0.000 0.262 124 G C 0.023 175.002 174.900 0.132 0.000 1.243 124 G CA 0.509 45.746 45.100 0.228 0.000 0.865 124 G HN 2.445 nan 8.290 nan 0.000 0.513 125 A N 1.670 124.567 122.820 0.128 0.000 2.520 125 A HA 0.738 5.059 4.320 0.002 0.000 0.298 125 A C -0.185 177.447 177.584 0.080 0.000 1.051 125 A CA -0.410 51.711 52.037 0.141 0.000 0.690 125 A CB 1.552 20.690 19.000 0.230 0.000 1.281 125 A HN 1.882 nan 8.150 nan 0.000 0.402 126 V N -0.254 119.687 119.914 0.045 0.000 2.837 126 V HA 0.766 4.887 4.120 0.002 0.000 0.310 126 V C 0.720 176.857 176.094 0.072 0.000 1.059 126 V CA 0.300 62.627 62.300 0.045 0.000 1.004 126 V CB 1.136 33.002 31.823 0.072 0.000 1.045 126 V HN 1.225 nan 8.190 nan 0.000 0.465 127 T N 0.391 114.978 114.554 0.055 0.000 3.186 127 T HA 0.432 4.783 4.350 0.002 0.000 0.257 127 T C 0.217 174.912 174.700 -0.009 0.000 1.029 127 T CA -0.110 62.008 62.100 0.030 0.000 0.916 127 T CB -0.757 68.137 68.868 0.043 0.000 1.041 127 T HN 0.486 nan 8.240 nan 0.000 0.562 128 L N 1.444 122.666 121.223 -0.001 0.000 2.334 128 L HA 0.587 4.928 4.340 0.002 0.000 0.277 128 L C -0.414 176.380 176.870 -0.128 0.000 1.075 128 L CA -0.767 53.992 54.840 -0.136 0.000 0.804 128 L CB 0.957 42.921 42.059 -0.157 0.000 1.174 128 L HN 0.040 nan 8.230 nan 0.000 0.438 129 D N 2.078 122.270 120.400 -0.347 0.000 2.492 129 D HA 0.481 5.123 4.640 0.002 0.000 0.248 129 D C -1.014 175.004 176.300 -0.469 0.000 1.101 129 D CA -0.003 53.879 54.000 -0.196 0.000 0.840 129 D CB 1.323 42.067 40.800 -0.094 0.000 1.209 129 D HN 0.044 nan 8.370 nan 0.000 0.524 130 F N 1.072 121.080 119.950 0.097 0.000 2.538 130 F HA 0.412 4.941 4.527 0.004 0.000 0.325 130 F C 1.202 177.079 175.800 0.129 0.000 1.066 130 F CA -1.011 56.998 58.000 0.015 0.000 0.946 130 F CB 1.516 40.386 39.000 -0.216 0.000 1.199 130 F HN -0.210 nan 8.300 nan 0.000 0.473 131 K N 1.736 122.293 120.400 0.260 0.000 2.219 131 K HA 0.272 4.594 4.320 0.002 0.000 0.258 131 K C -2.463 174.244 176.600 0.179 0.000 1.008 131 K CA -1.533 54.856 56.287 0.169 0.000 0.928 131 K CB 0.047 32.613 32.500 0.110 0.000 0.983 131 K HN 0.199 nan 8.250 nan 0.000 0.484 132 P HA -0.153 nan 4.420 nan 0.000 0.263 132 P C 0.581 177.945 177.300 0.106 0.000 1.168 132 P CA 1.242 64.412 63.100 0.116 0.000 0.759 132 P CB 0.214 31.961 31.700 0.079 0.000 0.782 133 G N 1.841 110.706 108.800 0.109 0.000 2.195 133 G HA2 -0.232 3.729 3.960 0.002 0.000 0.224 133 G HA3 -0.232 3.729 3.960 0.002 0.000 0.224 133 G C 0.777 175.731 174.900 0.089 0.000 0.990 133 G CA 0.360 45.507 45.100 0.080 0.000 0.639 133 G HN 0.508 nan 8.290 nan 0.000 0.514 134 T N 1.016 115.658 114.554 0.147 0.000 3.086 134 T HA 0.373 4.724 4.350 0.002 0.000 0.250 134 T C 1.184 176.035 174.700 0.252 0.000 1.074 134 T CA 0.702 62.894 62.100 0.153 0.000 0.988 134 T CB 0.465 69.418 68.868 0.140 0.000 0.988 134 T HN 0.346 nan 8.240 nan 0.000 0.530 135 S N 1.569 117.398 115.700 0.215 0.000 2.546 135 S HA 0.407 4.878 4.470 0.002 0.000 0.290 135 S C 1.444 176.108 174.600 0.106 0.000 1.262 135 S CA 0.633 58.924 58.200 0.152 0.000 1.083 135 S CB 0.092 63.380 63.200 0.148 0.000 0.859 135 S HN 0.756 nan 8.310 nan 0.000 0.495 136 G N 2.924 111.800 108.800 0.127 0.000 2.168 136 G HA2 -0.208 3.753 3.960 0.002 0.000 0.197 136 G HA3 -0.208 3.753 3.960 0.002 0.000 0.197 136 G C 0.149 175.107 174.900 0.096 0.000 0.997 136 G CA -0.172 44.990 45.100 0.104 0.000 0.658 136 G HN 0.673 nan 8.290 nan 0.000 0.513 137 S N 2.999 118.781 115.700 0.137 0.000 2.549 137 S HA 0.460 4.931 4.470 0.002 0.000 0.283 137 S C -1.656 172.976 174.600 0.052 0.000 1.320 137 S CA -0.326 57.902 58.200 0.047 0.000 1.058 137 S CB 1.265 64.433 63.200 -0.053 0.000 0.882 137 S HN 0.380 nan 8.310 nan 0.000 0.498 138 P HA 0.220 nan 4.420 nan 0.000 0.271 138 P C -0.857 176.445 177.300 0.004 0.000 1.216 138 P CA -0.086 63.017 63.100 0.003 0.000 0.771 138 P CB 0.312 31.997 31.700 -0.026 0.000 0.864 139 I N 4.426 125.020 120.570 0.040 0.000 2.312 139 I HA 0.249 4.420 4.170 0.002 0.000 0.290 139 I C 0.590 176.732 176.117 0.042 0.000 1.008 139 I CA -0.828 60.494 61.300 0.037 0.000 1.226 139 I CB 0.760 38.789 38.000 0.049 0.000 1.371 139 I HN 0.080 nan 8.210 nan 0.000 0.468 140 I N 5.560 126.157 120.570 0.044 0.000 2.396 140 I HA 0.213 4.384 4.170 0.002 0.000 0.292 140 I C 0.554 176.715 176.117 0.074 0.000 0.999 140 I CA -0.224 61.111 61.300 0.057 0.000 1.310 140 I CB 0.603 38.646 38.000 0.072 0.000 1.404 140 I HN 0.669 nan 8.210 nan 0.000 0.496 141 N N 4.286 123.033 118.700 0.079 0.000 2.317 141 N HA 0.101 4.842 4.740 0.002 0.000 0.245 141 N C -0.566 174.993 175.510 0.081 0.000 1.294 141 N CA -0.431 52.678 53.050 0.098 0.000 0.924 141 N CB 0.803 39.343 38.487 0.088 0.000 1.186 141 N HN 0.406 nan 8.380 nan 0.000 0.495 142 K N 0.888 121.340 120.400 0.087 0.000 2.484 142 K HA 0.438 4.759 4.320 0.002 0.000 0.226 142 K C -0.896 175.733 176.600 0.048 0.000 1.031 142 K CA -0.601 55.726 56.287 0.066 0.000 1.026 142 K CB 0.900 33.446 32.500 0.077 0.000 1.412 142 K HN 0.469 nan 8.250 nan 0.000 0.492 143 K N 0.144 120.566 120.400 0.036 0.000 2.543 143 K HA 0.782 5.103 4.320 0.002 0.000 0.255 143 K C -0.450 176.165 176.600 0.025 0.000 0.934 143 K CA -0.670 55.636 56.287 0.032 0.000 0.810 143 K CB 1.666 34.178 32.500 0.021 0.000 1.315 143 K HN 0.763 nan 8.250 nan 0.000 0.433 144 G N 3.257 112.072 108.800 0.026 0.000 3.743 144 G HA2 0.388 4.349 3.960 0.002 0.000 0.289 144 G HA3 0.388 4.349 3.960 0.002 0.000 0.289 144 G C -0.707 174.211 174.900 0.031 0.000 2.097 144 G CA -0.502 44.618 45.100 0.034 0.000 0.624 144 G HN 0.375 nan 8.290 nan 0.000 0.402 145 K N 0.323 120.742 120.400 0.032 0.000 2.109 145 K HA 0.552 4.874 4.320 0.002 0.000 0.243 145 K C -0.004 176.611 176.600 0.025 0.000 1.006 145 K CA -0.855 55.443 56.287 0.019 0.000 0.917 145 K CB 2.587 35.096 32.500 0.014 0.000 1.081 145 K HN 0.253 nan 8.250 nan 0.000 0.468 146 V N 2.734 122.648 119.914 -0.000 0.000 2.461 146 V HA 0.073 4.194 4.120 0.002 0.000 0.275 146 V C 0.764 176.881 176.094 0.038 0.000 1.047 146 V CA -0.201 62.103 62.300 0.007 0.000 0.955 146 V CB 0.131 31.932 31.823 -0.037 0.000 0.988 146 V HN 0.693 nan 8.190 nan 0.000 0.471 147 I N 4.827 125.446 120.570 0.081 0.000 4.018 147 I HA 0.817 4.988 4.170 0.002 0.000 0.337 147 I C 0.665 176.874 176.117 0.154 0.000 1.327 147 I CA 0.610 61.987 61.300 0.129 0.000 1.100 147 I CB -0.025 38.079 38.000 0.173 0.000 1.025 147 I HN 0.771 nan 8.210 nan 0.000 0.396 148 G N 0.734 109.615 108.800 0.136 0.000 2.328 148 G HA2 0.484 4.445 3.960 0.002 0.000 0.295 148 G HA3 0.484 4.445 3.960 0.002 0.000 0.295 148 G C -1.971 173.017 174.900 0.147 0.000 1.413 148 G CA -0.995 44.203 45.100 0.164 0.000 0.817 148 G HN 0.123 nan 8.290 nan 0.000 0.546 149 L N 0.599 121.925 121.223 0.171 0.000 2.329 149 L HA 0.504 4.845 4.340 0.002 0.000 0.279 149 L C -0.272 176.695 176.870 0.162 0.000 1.014 149 L CA -1.108 53.831 54.840 0.165 0.000 0.814 149 L CB 1.962 44.137 42.059 0.193 0.000 1.257 149 L HN 0.705 nan 8.230 nan 0.000 0.424 150 Y N 2.346 122.682 120.300 0.061 0.000 2.411 150 Y HA 0.558 5.107 4.550 -0.003 0.000 0.333 150 Y C 0.514 176.473 175.900 0.098 0.000 1.186 150 Y CA 0.760 58.904 58.100 0.072 0.000 1.381 150 Y CB 1.033 39.528 38.460 0.058 0.000 1.273 150 Y HN 0.748 nan 8.280 nan 0.000 0.546 151 G N 3.285 111.570 108.800 -0.857 0.000 2.334 151 G HA2 0.174 4.135 3.960 0.002 0.000 0.566 151 G HA3 0.174 4.135 3.960 0.002 0.000 0.566 151 G C -1.186 173.538 174.900 -0.294 0.000 1.413 151 G CA -0.609 44.115 45.100 -0.627 0.000 0.993 151 G HN 1.279 nan 8.290 nan 0.000 0.642 163 S N 2.006 117.670 115.700 -0.060 0.000 2.474 163 S HA 0.753 5.225 4.470 0.002 0.000 0.276 163 S C 0.404 174.996 174.600 -0.014 0.000 1.227 163 S CA 0.270 58.450 58.200 -0.032 0.000 1.050 163 S CB 0.394 63.640 63.200 0.077 0.000 0.939 163 S HN 2.211 nan 8.310 nan 0.000 0.490 164 A N 5.298 128.095 122.820 -0.039 0.000 2.371 164 A HA 0.526 4.847 4.320 0.002 0.000 0.257 164 A C 0.157 177.756 177.584 0.025 0.000 1.089 164 A CA -0.594 51.445 52.037 0.004 0.000 0.794 164 A CB 0.019 19.017 19.000 -0.002 0.000 1.029 164 A HN 0.915 nan 8.150 nan 0.000 0.488 165 I N 2.525 123.125 120.570 0.050 0.000 2.294 165 I HA 0.156 4.327 4.170 0.002 0.000 0.295 165 I C 0.798 176.964 176.117 0.083 0.000 1.098 165 I CA 0.003 61.342 61.300 0.064 0.000 1.277 165 I CB 0.632 38.654 38.000 0.036 0.000 1.434 165 I HN 0.699 nan 8.210 nan 0.000 0.498 166 T N 3.035 117.642 114.554 0.088 0.000 2.743 166 T HA 0.504 4.856 4.350 0.002 0.000 0.293 166 T C -0.487 174.294 174.700 0.135 0.000 0.945 166 T CA -0.614 61.539 62.100 0.088 0.000 1.030 166 T CB 1.469 70.382 68.868 0.074 0.000 0.912 166 T HN 0.524 nan 8.240 nan 0.000 0.483 167 Q N 2.788 122.654 119.800 0.110 0.000 2.284 167 Q HA 0.641 4.982 4.340 0.002 0.000 0.269 167 Q C -1.036 174.984 176.000 0.033 0.000 1.026 167 Q CA -0.524 55.371 55.803 0.154 0.000 0.831 167 Q CB 1.990 30.848 28.738 0.199 0.000 1.322 167 Q HN 1.070 nan 8.270 nan 0.000 0.419 168 A N 2.559 125.315 122.820 -0.107 0.000 2.371 168 A HA 0.326 4.647 4.320 0.002 0.000 0.257 168 A C 0.361 177.941 177.584 -0.008 0.000 1.089 168 A CA 0.040 51.950 52.037 -0.212 0.000 0.794 168 A CB 0.479 19.076 19.000 -0.672 0.000 1.029 168 A HN 0.958 nan 8.150 nan 0.000 0.488 169 E N 0.616 120.829 120.200 0.021 0.000 2.474 169 E HA 0.053 4.404 4.350 0.002 0.000 0.195 169 E C 0.532 177.165 176.600 0.054 0.000 1.039 169 E CA -0.021 56.410 56.400 0.053 0.000 0.881 169 E CB 0.143 29.870 29.700 0.045 0.000 0.970 169 E HN 0.674 nan 8.360 nan 0.000 0.486 170 R N -0.313 120.214 120.500 0.044 0.000 2.607 170 R HA 0.382 4.723 4.340 0.002 0.000 0.261 170 R C 1.006 177.293 176.300 -0.022 0.000 1.051 170 R CA -0.427 55.681 56.100 0.013 0.000 1.110 170 R CB 0.890 31.210 30.300 0.034 0.000 1.158 170 R HN 0.063 nan 8.270 nan 0.000 0.543 171 I N -0.534 120.004 120.570 -0.055 0.000 2.522 171 I HA 0.070 4.242 4.170 0.002 0.000 0.240 171 I C 1.602 177.647 176.117 -0.121 0.000 1.078 171 I CA 0.969 62.243 61.300 -0.043 0.000 1.422 171 I CB -0.177 37.813 38.000 -0.016 0.000 1.188 171 I HN 0.747 nan 8.210 nan 0.000 0.442 172 G N -0.433 108.246 108.800 -0.202 0.000 3.434 172 G HA2 0.146 4.107 3.960 0.002 0.000 0.197 172 G HA3 0.146 4.107 3.960 0.002 0.000 0.197 172 G C 0.837 175.338 174.900 -0.664 0.000 1.559 172 G CA -0.020 44.918 45.100 -0.270 0.000 0.852 172 G HN 0.039 nan 8.290 nan 0.000 0.682 173 E N 0.492 120.410 120.200 -0.470 0.000 2.166 173 E HA 0.052 4.404 4.350 0.002 0.000 0.192 173 E C -0.106 176.478 176.600 -0.027 0.000 0.967 173 E CA 0.539 56.867 56.400 -0.120 0.000 0.840 173 E CB -0.456 29.254 29.700 0.018 0.000 0.795 173 E HN 0.256 nan 8.360 nan 0.000 0.470 174 P HA 0.007 nan 4.420 nan 0.000 0.203 174 P C -0.063 177.386 177.300 0.249 0.000 1.211 174 P CA 1.511 64.651 63.100 0.066 0.000 0.913 174 P CB -0.036 31.749 31.700 0.142 0.000 0.745 175 D N -2.150 118.396 120.400 0.244 0.000 2.878 175 D HA 0.295 4.937 4.640 0.002 0.000 0.211 175 D C -2.030 174.394 176.300 0.207 0.000 1.271 175 D CA -0.540 53.607 54.000 0.245 0.000 0.845 175 D CB 0.087 41.033 40.800 0.243 0.000 1.679 175 D HN 0.160 nan 8.370 nan 0.000 0.536 176 Y N 1.794 122.144 120.300 0.084 0.000 2.804 176 Y HA 0.356 4.907 4.550 0.001 0.000 0.330 176 Y C 0.401 176.338 175.900 0.062 0.000 1.092 176 Y CA -0.485 57.652 58.100 0.062 0.000 1.315 176 Y CB 0.687 39.176 38.460 0.048 0.000 1.188 176 Y HN 0.483 nan 8.280 nan 0.000 0.512 177 E N 4.187 124.266 120.200 -0.203 0.000 2.238 177 E HA -0.023 4.329 4.350 0.002 0.000 0.264 177 E C -0.543 175.803 176.600 -0.422 0.000 1.136 177 E CA 0.030 56.313 56.400 -0.196 0.000 0.929 177 E CB 1.043 30.668 29.700 -0.124 0.000 1.010 177 E HN 0.435 nan 8.360 nan 0.000 0.440 178 V N 4.950 124.743 119.914 -0.202 0.000 2.450 178 V HA -0.078 4.043 4.120 0.002 0.000 0.281 178 V C 0.042 176.102 176.094 -0.056 0.000 1.019 178 V CA -0.223 62.015 62.300 -0.103 0.000 1.062 178 V CB 0.758 32.741 31.823 0.267 0.000 0.979 178 V HN 0.468 nan 8.190 nan 0.000 0.477 179 D N 5.052 125.367 120.400 -0.141 0.000 2.358 179 D HA 0.046 4.687 4.640 0.002 0.000 0.258 179 D C 1.428 177.710 176.300 -0.031 0.000 1.223 179 D CA 0.356 54.308 54.000 -0.079 0.000 0.886 179 D CB 1.052 41.789 40.800 -0.104 0.000 1.120 179 D HN 0.808 nan 8.370 nan 0.000 0.482 180 E N 2.232 122.484 120.200 0.086 0.000 2.409 180 E HA -0.162 4.189 4.350 0.002 0.000 0.198 180 E C 0.289 176.987 176.600 0.164 0.000 1.024 180 E CA 0.431 56.987 56.400 0.260 0.000 0.861 180 E CB 0.120 29.951 29.700 0.219 0.000 0.788 180 E HN 0.451 nan 8.360 nan 0.000 0.521 181 D N 1.725 122.139 120.400 0.023 0.000 2.363 181 D HA -0.037 4.604 4.640 0.002 0.000 0.220 181 D C 2.035 178.287 176.300 -0.081 0.000 0.994 181 D CA 0.527 54.525 54.000 -0.004 0.000 0.890 181 D CB 0.023 40.816 40.800 -0.012 0.000 0.906 181 D HN 0.524 nan 8.370 nan 0.000 0.530 182 I N -3.030 117.400 120.570 -0.232 0.000 3.111 182 I HA -0.054 4.117 4.170 0.002 0.000 0.272 182 I C 0.960 176.836 176.117 -0.402 0.000 1.268 182 I CA 0.648 61.732 61.300 -0.359 0.000 1.467 182 I CB -0.361 37.358 38.000 -0.468 0.000 1.087 182 I HN -0.260 nan 8.210 nan 0.000 0.467 183 F N 1.910 121.865 119.950 0.008 0.000 2.727 183 F HA 0.343 4.871 4.527 0.002 0.000 0.302 183 F C 1.114 176.916 175.800 0.004 0.000 1.097 183 F CA -0.571 57.434 58.000 0.008 0.000 1.330 183 F CB -0.231 38.779 39.000 0.016 0.000 1.084 183 F HN -0.134 nan 8.300 nan 0.000 0.578 184 R N 1.435 122.006 120.500 0.119 0.000 2.491 184 R HA 0.186 4.528 4.340 0.002 0.000 0.283 184 R C 0.201 176.530 176.300 0.048 0.000 1.072 184 R CA -0.342 55.803 56.100 0.076 0.000 1.048 184 R CB 0.535 30.860 30.300 0.041 0.000 0.983 184 R HN 0.087 nan 8.270 nan 0.000 0.450 185 K N 2.086 122.514 120.400 0.047 0.000 2.436 185 K HA -0.064 4.258 4.320 0.002 0.000 0.275 185 K C 0.381 176.988 176.600 0.012 0.000 0.999 185 K CA 0.331 56.636 56.287 0.031 0.000 0.980 185 K CB 0.359 32.879 32.500 0.033 0.000 0.919 185 K HN 0.531 nan 8.250 nan 0.000 0.484 186 K N 0.709 121.109 120.400 -0.000 0.000 3.391 186 K HA -0.204 4.117 4.320 0.002 0.000 0.307 186 K C -0.762 175.825 176.600 -0.021 0.000 1.304 186 K CA 0.636 56.917 56.287 -0.010 0.000 0.904 186 K CB -0.467 32.031 32.500 -0.004 0.000 1.293 186 K HN 0.509 nan 8.250 nan 0.000 0.470 187 R N 1.272 121.753 120.500 -0.032 0.000 2.494 187 R HA 0.558 4.899 4.340 0.002 0.000 0.305 187 R C -1.470 174.771 176.300 -0.098 0.000 0.959 187 R CA -0.684 55.384 56.100 -0.053 0.000 0.864 187 R CB 1.174 31.446 30.300 -0.046 0.000 1.159 187 R HN 0.198 nan 8.270 nan 0.000 0.446 188 L N 3.469 124.620 121.223 -0.120 0.000 2.325 188 L HA 0.596 4.937 4.340 0.002 0.000 0.281 188 L C -1.090 175.668 176.870 -0.187 0.000 1.004 188 L CA -0.205 54.502 54.840 -0.221 0.000 0.823 188 L CB 2.246 44.142 42.059 -0.272 0.000 1.236 188 L HN 0.738 nan 8.230 nan 0.000 0.415 189 T N 5.688 120.111 114.554 -0.217 0.000 2.797 189 T HA 0.524 4.875 4.350 0.002 0.000 0.279 189 T C -0.101 174.523 174.700 -0.128 0.000 0.991 189 T CA -0.253 61.765 62.100 -0.136 0.000 0.979 189 T CB 1.219 70.018 68.868 -0.115 0.000 0.943 189 T HN 0.348 nan 8.240 nan 0.000 0.444 190 I N 3.324 123.874 120.570 -0.033 0.000 2.297 190 I HA 0.312 4.483 4.170 0.002 0.000 0.291 190 I C 0.106 176.251 176.117 0.048 0.000 1.033 190 I CA -0.534 60.795 61.300 0.048 0.000 1.253 190 I CB 1.021 39.094 38.000 0.122 0.000 1.396 190 I HN 0.468 nan 8.210 nan 0.000 0.476 191 M N 7.385 127.014 119.600 0.048 0.000 2.435 191 M HA 0.099 4.581 4.480 0.002 0.000 0.344 191 M C 0.138 176.464 176.300 0.044 0.000 1.329 191 M CA -0.065 55.256 55.300 0.036 0.000 1.320 191 M CB -0.074 32.529 32.600 0.006 0.000 1.309 191 M HN 0.492 nan 8.290 nan 0.000 0.451 192 D N 4.001 124.430 120.400 0.048 0.000 2.559 192 D HA 0.056 4.697 4.640 0.002 0.000 0.234 192 D C -0.354 175.966 176.300 0.032 0.000 1.226 192 D CA -0.259 53.770 54.000 0.048 0.000 0.830 192 D CB -0.043 40.794 40.800 0.063 0.000 1.028 192 D HN 0.296 nan 8.370 nan 0.000 0.492 193 L N 2.943 124.171 121.223 0.008 0.000 2.559 193 L HA 0.018 4.359 4.340 0.002 0.000 0.282 193 L C 1.634 178.458 176.870 -0.077 0.000 1.232 193 L CA 0.212 55.034 54.840 -0.031 0.000 0.885 193 L CB -0.639 41.365 42.059 -0.092 0.000 1.131 193 L HN 0.411 nan 8.230 nan 0.000 0.498 194 H N 2.865 121.939 119.070 0.006 0.000 3.025 194 H HA 0.030 4.588 4.556 0.003 0.000 0.365 194 H C -2.374 172.946 175.328 -0.014 0.000 1.204 194 H CA -1.504 54.538 56.048 -0.009 0.000 1.406 194 H CB -0.539 29.219 29.762 -0.006 0.000 1.355 194 H HN 0.338 nan 8.280 nan 0.000 0.610 195 P HA 0.044 nan 4.420 nan 0.000 0.264 195 P C 0.985 178.331 177.300 0.076 0.000 1.193 195 P CA 1.808 64.930 63.100 0.036 0.000 0.763 195 P CB 0.399 32.121 31.700 0.036 0.000 0.810 196 G N 2.680 111.474 108.800 -0.011 0.000 2.199 196 G HA2 -0.337 3.625 3.960 0.002 0.000 0.254 196 G HA3 -0.337 3.625 3.960 0.002 0.000 0.254 196 G C 1.184 176.028 174.900 -0.092 0.000 0.982 196 G CA 0.410 45.514 45.100 0.005 0.000 0.632 196 G HN 0.658 nan 8.290 nan 0.000 0.529 197 A N -0.192 122.424 122.820 -0.341 0.000 1.933 197 A HA 0.454 4.775 4.320 0.002 0.000 0.218 197 A C 2.572 180.051 177.584 -0.175 0.000 1.175 197 A CA 2.640 54.422 52.037 -0.426 0.000 0.628 197 A CB -0.398 18.200 19.000 -0.670 0.000 0.814 197 A HN 2.512 nan 8.150 nan 0.000 0.444 198 G N -1.670 107.047 108.800 -0.138 0.000 2.161 198 G HA2 -0.106 3.855 3.960 0.002 0.000 0.140 198 G HA3 -0.106 3.855 3.960 0.002 0.000 0.140 198 G C 0.620 175.456 174.900 -0.107 0.000 1.040 198 G CA 0.419 45.466 45.100 -0.090 0.000 0.735 198 G HN 0.390 nan 8.290 nan 0.000 0.496 199 K N -0.151 120.181 120.400 -0.114 0.000 2.009 199 K HA -0.076 4.245 4.320 0.002 0.000 0.210 199 K C 2.504 179.046 176.600 -0.096 0.000 1.049 199 K CA 1.978 58.192 56.287 -0.121 0.000 0.929 199 K CB -0.251 32.197 32.500 -0.086 0.000 0.714 199 K HN 0.288 nan 8.250 nan 0.000 0.440 200 T N 1.050 115.569 114.554 -0.059 0.000 2.732 200 T HA -0.088 4.263 4.350 0.002 0.000 0.261 200 T C 1.871 176.548 174.700 -0.038 0.000 1.040 200 T CA 1.361 63.438 62.100 -0.039 0.000 1.145 200 T CB -0.041 68.814 68.868 -0.022 0.000 0.866 200 T HN 0.049 nan 8.240 nan 0.000 0.427 201 K N 0.073 120.452 120.400 -0.035 0.000 2.305 201 K HA 0.240 4.561 4.320 0.002 0.000 0.199 201 K C 2.211 178.796 176.600 -0.026 0.000 1.047 201 K CA 0.585 56.858 56.287 -0.022 0.000 0.976 201 K CB 0.213 32.706 32.500 -0.012 0.000 0.765 201 K HN 0.097 nan 8.250 nan 0.000 0.474 202 R N -1.149 119.322 120.500 -0.049 0.000 2.302 202 R HA 0.302 4.644 4.340 0.002 0.000 0.187 202 R C 1.726 177.971 176.300 -0.091 0.000 0.904 202 R CA 0.240 56.313 56.100 -0.046 0.000 1.105 202 R CB 0.186 30.466 30.300 -0.034 0.000 1.239 202 R HN 0.008 nan 8.270 nan 0.000 0.620 203 I N 1.227 121.683 120.570 -0.190 0.000 2.333 203 I HA -0.171 4.000 4.170 0.002 0.000 0.246 203 I C 2.110 178.093 176.117 -0.223 0.000 1.106 203 I CA 0.458 61.529 61.300 -0.382 0.000 1.411 203 I CB -0.067 37.548 38.000 -0.642 0.000 1.082 203 I HN 0.185 nan 8.210 nan 0.000 0.420 204 L N 2.285 123.427 121.223 -0.134 0.000 2.012 204 L HA -0.084 4.257 4.340 0.002 0.000 0.210 204 L C -0.576 176.285 176.870 -0.016 0.000 1.073 204 L CA 2.473 57.276 54.840 -0.061 0.000 0.748 204 L CB -1.837 40.197 42.059 -0.042 0.000 0.891 204 L HN 0.045 nan 8.230 nan 0.000 0.431 205 P HA -0.167 nan 4.420 nan 0.000 0.215 205 P C 2.088 179.411 177.300 0.037 0.000 1.153 205 P CA 1.877 64.986 63.100 0.014 0.000 0.853 205 P CB -0.107 31.599 31.700 0.011 0.000 0.788 206 S N -0.984 114.741 115.700 0.041 0.000 2.365 206 S HA -0.191 4.280 4.470 0.002 0.000 0.225 206 S C 1.870 176.557 174.600 0.145 0.000 1.039 206 S CA 1.313 59.572 58.200 0.098 0.000 1.033 206 S CB -1.073 62.208 63.200 0.135 0.000 0.887 206 S HN -0.039 nan 8.310 nan 0.000 0.447 207 I N 0.877 121.534 120.570 0.144 0.000 2.226 207 I HA -0.140 4.031 4.170 0.002 0.000 0.245 207 I C 2.272 178.514 176.117 0.208 0.000 1.100 207 I CA 1.035 62.481 61.300 0.242 0.000 1.374 207 I CB -0.418 37.681 38.000 0.165 0.000 1.057 207 I HN 0.211 nan 8.210 nan 0.000 0.413 208 V N 0.681 120.663 119.914 0.113 0.000 2.343 208 V HA -0.264 3.857 4.120 0.002 0.000 0.247 208 V C 2.546 178.669 176.094 0.049 0.000 1.051 208 V CA 1.770 64.115 62.300 0.073 0.000 1.036 208 V CB -0.774 31.075 31.823 0.043 0.000 0.654 208 V HN 0.357 nan 8.190 nan 0.000 0.451 209 R N -0.230 120.301 120.500 0.051 0.000 2.091 209 R HA -0.229 4.112 4.340 0.002 0.000 0.238 209 R C 2.390 178.698 176.300 0.014 0.000 1.136 209 R CA 1.846 57.965 56.100 0.032 0.000 0.959 209 R CB -0.246 30.079 30.300 0.042 0.000 0.856 209 R HN 0.494 nan 8.270 nan 0.000 0.437 210 E N 0.494 120.716 120.200 0.037 0.000 2.072 210 E HA -0.058 4.293 4.350 0.002 0.000 0.190 210 E C 1.703 178.170 176.600 -0.222 0.000 0.982 210 E CA 1.431 57.811 56.400 -0.032 0.000 0.803 210 E CB -0.098 29.666 29.700 0.108 0.000 0.755 210 E HN 0.303 nan 8.360 nan 0.000 0.453 211 A N 0.289 122.995 122.820 -0.191 0.000 1.969 211 A HA -0.067 4.254 4.320 0.002 0.000 0.218 211 A C 2.229 179.726 177.584 -0.145 0.000 1.169 211 A CA 1.043 52.922 52.037 -0.264 0.000 0.635 211 A CB -0.580 18.405 19.000 -0.025 0.000 0.810 211 A HN 0.339 nan 8.150 nan 0.000 0.445 212 L N -0.770 120.409 121.223 -0.074 0.000 2.156 212 L HA -0.142 4.199 4.340 0.002 0.000 0.208 212 L C 3.157 179.992 176.870 -0.060 0.000 1.095 212 L CA 1.424 56.237 54.840 -0.046 0.000 0.770 212 L CB -0.356 41.692 42.059 -0.018 0.000 0.914 212 L HN 0.497 nan 8.230 nan 0.000 0.439 213 K N 0.487 120.838 120.400 -0.080 0.000 2.155 213 K HA -0.099 4.222 4.320 0.002 0.000 0.203 213 K C 2.062 178.604 176.600 -0.097 0.000 1.052 213 K CA 1.148 57.390 56.287 -0.076 0.000 0.948 213 K CB -0.616 31.842 32.500 -0.070 0.000 0.728 213 K HN 0.347 nan 8.250 nan 0.000 0.448 214 R N -0.539 119.868 120.500 -0.156 0.000 2.313 214 R HA 0.151 4.492 4.340 0.002 0.000 0.199 214 R C -0.080 176.160 176.300 -0.100 0.000 0.958 214 R CA 0.083 56.087 56.100 -0.160 0.000 1.047 214 R CB 0.065 30.190 30.300 -0.290 0.000 0.955 214 R HN 0.456 nan 8.270 nan 0.000 0.481 215 R N 0.421 120.876 120.500 -0.076 0.000 3.525 215 R HA -0.169 4.173 4.340 0.002 0.000 0.276 215 R C -0.818 175.468 176.300 -0.023 0.000 1.116 215 R CA 0.362 56.439 56.100 -0.039 0.000 0.745 215 R CB -2.367 27.917 30.300 -0.026 0.000 1.185 215 R HN 0.205 nan 8.270 nan 0.000 0.454 216 L N 0.710 121.914 121.223 -0.032 0.000 2.350 216 L HA 0.310 4.651 4.340 0.002 0.000 0.275 216 L C 1.042 177.943 176.870 0.052 0.000 1.099 216 L CA -0.495 54.350 54.840 0.009 0.000 0.808 216 L CB 0.763 42.822 42.059 0.001 0.000 1.149 216 L HN 0.041 nan 8.230 nan 0.000 0.442 217 R N 1.538 122.093 120.500 0.092 0.000 2.309 217 R HA 0.204 4.545 4.340 0.002 0.000 0.331 217 R C -0.677 175.779 176.300 0.260 0.000 1.116 217 R CA -0.109 56.084 56.100 0.156 0.000 0.970 217 R CB 0.147 30.523 30.300 0.126 0.000 1.024 217 R HN 0.540 nan 8.270 nan 0.000 0.472 218 T N 3.868 118.542 114.554 0.200 0.000 2.829 218 T HA 0.345 4.696 4.350 0.002 0.000 0.282 218 T C -0.722 173.942 174.700 -0.060 0.000 0.990 218 T CA -0.573 61.584 62.100 0.095 0.000 1.028 218 T CB 1.254 70.152 68.868 0.051 0.000 0.951 218 T HN 0.212 nan 8.240 nan 0.000 0.460 219 L N 4.538 125.561 121.223 -0.333 0.000 2.333 219 L HA 0.652 4.993 4.340 0.002 0.000 0.280 219 L C -1.243 175.419 176.870 -0.346 0.000 1.004 219 L CA -0.546 53.916 54.840 -0.630 0.000 0.820 219 L CB 0.806 42.036 42.059 -1.381 0.000 1.247 219 L HN 0.621 nan 8.230 nan 0.000 0.416 220 I N 6.091 126.520 120.570 -0.236 0.000 2.354 220 I HA 0.370 4.541 4.170 0.002 0.000 0.292 220 I C -0.776 175.270 176.117 -0.119 0.000 0.989 220 I CA -0.573 60.648 61.300 -0.132 0.000 1.188 220 I CB 1.441 39.409 38.000 -0.053 0.000 1.342 220 I HN 0.459 nan 8.210 nan 0.000 0.457 221 L N 6.192 127.370 121.223 -0.074 0.000 2.313 221 L HA 0.734 5.075 4.340 0.002 0.000 0.283 221 L C 0.049 177.014 176.870 0.158 0.000 1.013 221 L CA -0.504 54.360 54.840 0.039 0.000 0.816 221 L CB 1.657 43.725 42.059 0.015 0.000 1.236 221 L HN 0.658 nan 8.230 nan 0.000 0.419 222 A N 5.061 127.946 122.820 0.108 0.000 2.325 222 A HA 0.755 5.076 4.320 0.002 0.000 0.333 222 A C -1.944 175.451 177.584 -0.315 0.000 1.155 222 A CA -1.548 50.474 52.037 -0.025 0.000 0.814 222 A CB 1.115 20.113 19.000 -0.002 0.000 1.206 222 A HN 0.538 nan 8.150 nan 0.000 0.482 223 P HA -0.031 nan 4.420 nan 0.000 0.216 223 P C 0.634 177.741 177.300 -0.322 0.000 1.153 223 P CA 1.835 64.495 63.100 -0.734 0.000 0.844 223 P CB -0.025 31.267 31.700 -0.680 0.000 0.787 224 T N -5.282 109.138 114.554 -0.223 0.000 2.865 224 T HA 0.440 4.791 4.350 0.002 0.000 0.294 224 T C 0.949 175.640 174.700 -0.014 0.000 1.119 224 T CA -0.890 61.155 62.100 -0.091 0.000 1.007 224 T CB 2.357 71.158 68.868 -0.112 0.000 1.225 224 T HN -0.285 nan 8.240 nan 0.000 0.515 225 R N 0.654 121.179 120.500 0.042 0.000 2.073 225 R HA -0.071 4.271 4.340 0.002 0.000 0.234 225 R C 2.435 178.698 176.300 -0.061 0.000 1.134 225 R CA 2.111 58.220 56.100 0.015 0.000 0.952 225 R CB -1.557 28.764 30.300 0.035 0.000 0.850 225 R HN 0.752 nan 8.270 nan 0.000 0.433 226 V N -1.397 118.513 119.914 -0.007 0.000 2.407 226 V HA -0.131 3.990 4.120 0.002 0.000 0.248 226 V C 2.362 178.433 176.094 -0.037 0.000 1.055 226 V CA 1.784 64.075 62.300 -0.015 0.000 1.049 226 V CB -0.931 30.906 31.823 0.023 0.000 0.662 226 V HN 0.013 nan 8.190 nan 0.000 0.455 227 V N 1.121 120.997 119.914 -0.063 0.000 2.358 227 V HA -0.142 3.979 4.120 0.002 0.000 0.246 227 V C 3.160 179.222 176.094 -0.053 0.000 1.047 227 V CA 2.168 64.419 62.300 -0.080 0.000 1.035 227 V CB -1.286 30.459 31.823 -0.129 0.000 0.658 227 V HN 0.676 nan 8.190 nan 0.000 0.452 228 A N 0.137 122.931 122.820 -0.044 0.000 1.908 228 A HA -0.193 4.129 4.320 0.002 0.000 0.218 228 A C 2.443 179.980 177.584 -0.078 0.000 1.181 228 A CA 2.292 54.318 52.037 -0.019 0.000 0.627 228 A CB -0.876 18.167 19.000 0.071 0.000 0.818 228 A HN 0.589 nan 8.150 nan 0.000 0.445 229 A N -0.387 122.348 122.820 -0.141 0.000 1.908 229 A HA -0.206 4.115 4.320 0.002 0.000 0.218 229 A C 1.934 179.481 177.584 -0.061 0.000 1.181 229 A CA 1.768 53.723 52.037 -0.137 0.000 0.627 229 A CB -0.550 18.368 19.000 -0.136 0.000 0.818 229 A HN 0.665 nan 8.150 nan 0.000 0.445 230 E N -0.666 119.514 120.200 -0.032 0.000 2.051 230 E HA -0.185 4.167 4.350 0.002 0.000 0.192 230 E C 2.119 178.712 176.600 -0.011 0.000 0.991 230 E CA 1.495 57.890 56.400 -0.009 0.000 0.799 230 E CB -0.284 29.422 29.700 0.011 0.000 0.748 230 E HN 0.669 nan 8.360 nan 0.000 0.449 231 M N 0.522 120.114 119.600 -0.013 0.000 2.149 231 M HA -0.200 4.282 4.480 0.002 0.000 0.261 231 M C 2.163 178.464 176.300 0.001 0.000 1.064 231 M CA 1.336 56.634 55.300 -0.004 0.000 1.102 231 M CB -0.256 32.345 32.600 0.002 0.000 1.369 231 M HN 0.091 nan 8.290 nan 0.000 0.408 232 E N 0.520 120.717 120.200 -0.004 0.000 2.118 232 E HA -0.246 4.105 4.350 0.002 0.000 0.195 232 E C 1.944 178.544 176.600 -0.000 0.000 0.992 232 E CA 1.656 58.056 56.400 0.001 0.000 0.804 232 E CB -0.073 29.616 29.700 -0.018 0.000 0.741 232 E HN 0.646 nan 8.360 nan 0.000 0.458 233 E N 0.176 120.373 120.200 -0.006 0.000 2.112 233 E HA -0.088 4.263 4.350 0.002 0.000 0.190 233 E C 1.912 178.513 176.600 0.002 0.000 0.979 233 E CA 0.941 57.339 56.400 -0.003 0.000 0.814 233 E CB -0.108 29.588 29.700 -0.006 0.000 0.762 233 E HN 0.126 nan 8.360 nan 0.000 0.460 234 A N 1.255 124.076 122.820 0.003 0.000 2.168 234 A HA 0.085 4.407 4.320 0.002 0.000 0.215 234 A C 1.775 179.363 177.584 0.007 0.000 1.152 234 A CA 0.357 52.397 52.037 0.005 0.000 0.716 234 A CB -0.283 18.718 19.000 0.002 0.000 0.794 234 A HN 0.264 nan 8.150 nan 0.000 0.465 235 L N 0.051 121.280 121.223 0.009 0.000 2.978 235 L HA 0.243 4.585 4.340 0.002 0.000 0.239 235 L C 0.695 177.573 176.870 0.013 0.000 1.293 235 L CA -0.415 54.432 54.840 0.013 0.000 1.085 235 L CB -0.157 41.912 42.059 0.016 0.000 1.432 235 L HN 0.219 nan 8.230 nan 0.000 0.512 236 R N 0.333 120.840 120.500 0.011 0.000 2.489 236 R HA 0.321 4.662 4.340 0.002 0.000 0.287 236 R C 1.271 177.578 176.300 0.011 0.000 1.053 236 R CA 1.229 57.335 56.100 0.010 0.000 1.036 236 R CB 0.515 30.820 30.300 0.008 0.000 0.966 236 R HN 0.419 nan 8.270 nan 0.000 0.432 237 G N 2.794 111.600 108.800 0.011 0.000 2.284 237 G HA2 -0.267 3.694 3.960 0.002 0.000 0.230 237 G HA3 -0.267 3.694 3.960 0.002 0.000 0.230 237 G C -0.360 174.546 174.900 0.011 0.000 1.021 237 G CA -0.171 44.935 45.100 0.010 0.000 0.619 237 G HN 0.422 nan 8.290 nan 0.000 0.510 238 L N 2.572 123.803 121.223 0.013 0.000 2.464 238 L HA 0.475 4.816 4.340 0.002 0.000 0.264 238 L C -1.324 175.555 176.870 0.015 0.000 1.199 238 L CA -1.374 53.474 54.840 0.014 0.000 0.818 238 L CB 0.087 42.156 42.059 0.017 0.000 1.102 238 L HN 0.078 nan 8.230 nan 0.000 0.473 239 P HA 0.220 nan 4.420 nan 0.000 0.219 239 P C -0.618 176.695 177.300 0.021 0.000 1.832 239 P CA -0.234 62.874 63.100 0.015 0.000 1.014 239 P CB -0.477 31.228 31.700 0.009 0.000 1.939 240 I N -1.794 118.793 120.570 0.028 0.000 2.440 240 I HA 0.557 4.728 4.170 0.002 0.000 0.294 240 I C -0.062 176.086 176.117 0.052 0.000 0.995 240 I CA -1.076 60.246 61.300 0.038 0.000 1.306 240 I CB 1.650 39.674 38.000 0.040 0.000 1.407 240 I HN -0.066 nan 8.210 nan 0.000 0.501 241 R N 4.869 125.404 120.500 0.058 0.000 2.451 241 R HA 0.311 4.652 4.340 0.002 0.000 0.307 241 R C -1.610 174.745 176.300 0.091 0.000 0.965 241 R CA -0.721 55.420 56.100 0.069 0.000 0.865 241 R CB 1.248 31.573 30.300 0.042 0.000 1.174 241 R HN 0.753 nan 8.270 nan 0.000 0.455 242 Y N 3.379 123.688 120.300 0.014 0.000 2.442 242 Y HA 0.116 4.668 4.550 0.002 0.000 0.330 242 Y C -0.661 175.254 175.900 0.025 0.000 1.129 242 Y CA 0.414 58.523 58.100 0.015 0.000 1.365 242 Y CB 0.962 39.429 38.460 0.012 0.000 1.233 242 Y HN 0.435 nan 8.280 nan 0.000 0.529 243 Q N 4.806 124.152 119.800 -0.757 0.000 2.333 243 Q HA 0.253 4.594 4.340 0.002 0.000 0.268 243 Q C -0.339 175.264 176.000 -0.662 0.000 1.007 243 Q CA -0.610 54.898 55.803 -0.491 0.000 0.810 243 Q CB 1.625 30.220 28.738 -0.238 0.000 1.264 243 Q HN 0.840 nan 8.270 nan 0.000 0.452 244 T N -1.281 113.089 114.554 -0.305 0.000 2.922 244 T HA 0.399 4.750 4.350 0.002 0.000 0.285 244 T C -1.649 173.007 174.700 -0.073 0.000 1.005 244 T CA -1.678 60.343 62.100 -0.133 0.000 1.061 244 T CB 1.321 70.204 68.868 0.025 0.000 1.007 244 T HN 0.254 nan 8.240 nan 0.000 0.502 245 P HA 0.079 nan 4.420 nan 0.000 0.234 245 P C 1.230 178.521 177.300 -0.016 0.000 1.167 245 P CA 0.411 63.498 63.100 -0.021 0.000 0.763 245 P CB -0.268 31.427 31.700 -0.009 0.000 0.835 246 A N -0.320 122.498 122.820 -0.003 0.000 2.119 246 A HA 0.094 4.415 4.320 0.002 0.000 0.217 246 A C 1.135 178.715 177.584 -0.006 0.000 1.153 246 A CA 0.646 52.683 52.037 -0.000 0.000 0.692 246 A CB -0.445 18.564 19.000 0.015 0.000 0.799 246 A HN 0.107 nan 8.150 nan 0.000 0.458 247 V N 0.174 120.082 119.914 -0.010 0.000 2.435 247 V HA 0.186 4.307 4.120 0.002 0.000 0.290 247 V C 0.742 176.829 176.094 -0.011 0.000 1.030 247 V CA -0.504 61.791 62.300 -0.008 0.000 0.881 247 V CB 1.656 33.477 31.823 -0.002 0.000 0.983 247 V HN 0.444 nan 8.190 nan 0.000 0.445 248 K N 2.082 122.476 120.400 -0.011 0.000 2.186 248 K HA 0.109 4.430 4.320 0.002 0.000 0.202 248 K C 0.577 177.178 176.600 0.003 0.000 1.052 248 K CA 0.951 57.229 56.287 -0.015 0.000 0.965 248 K CB 0.314 32.799 32.500 -0.025 0.000 0.746 248 K HN 0.803 nan 8.250 nan 0.000 0.457 249 S N -0.159 115.550 115.700 0.014 0.000 2.565 249 S HA 0.352 4.823 4.470 0.002 0.000 0.269 249 S C -1.989 172.638 174.600 0.046 0.000 1.153 249 S CA -1.119 57.103 58.200 0.038 0.000 0.835 249 S CB 2.255 65.474 63.200 0.031 0.000 1.122 249 S HN 0.023 nan 8.310 nan 0.000 0.462 250 D N -0.057 120.385 120.400 0.070 0.000 2.319 250 D HA 0.296 4.937 4.640 0.002 0.000 0.237 250 D C -1.586 174.771 176.300 0.096 0.000 1.353 250 D CA 0.047 54.088 54.000 0.068 0.000 0.992 250 D CB 0.722 41.546 40.800 0.040 0.000 1.368 250 D HN 0.717 nan 8.370 nan 0.000 0.564 251 H N 1.308 120.380 119.070 0.003 0.000 2.504 251 H HA 0.423 4.980 4.556 0.002 0.000 0.322 251 H C 1.184 176.513 175.328 0.002 0.000 1.055 251 H CA -0.028 56.017 56.048 -0.005 0.000 1.231 251 H CB 1.520 31.270 29.762 -0.020 0.000 1.417 251 H HN 0.254 nan 8.280 nan 0.000 0.472 252 T N 0.646 114.993 114.554 -0.344 0.000 3.040 252 T HA 0.190 4.541 4.350 0.002 0.000 0.252 252 T C 1.677 176.227 174.700 -0.251 0.000 1.064 252 T CA 0.449 62.427 62.100 -0.203 0.000 1.110 252 T CB -0.007 68.786 68.868 -0.124 0.000 0.921 252 T HN 0.865 nan 8.240 nan 0.000 0.480 253 G N 2.002 110.477 108.800 -0.541 0.000 2.159 253 G HA2 -0.211 3.750 3.960 0.002 0.000 0.256 253 G HA3 -0.211 3.750 3.960 0.002 0.000 0.256 253 G C 0.159 174.980 174.900 -0.132 0.000 0.977 253 G CA -0.018 44.928 45.100 -0.257 0.000 0.652 253 G HN 0.683 nan 8.290 nan 0.000 0.531 254 R N 0.364 120.779 120.500 -0.142 0.000 2.643 254 R HA 0.435 4.777 4.340 0.002 0.000 0.272 254 R C -0.188 176.076 176.300 -0.059 0.000 0.995 254 R CA -0.832 55.225 56.100 -0.072 0.000 1.032 254 R CB 0.669 30.937 30.300 -0.054 0.000 1.126 254 R HN 0.248 nan 8.270 nan 0.000 0.505 255 E N 2.368 122.550 120.200 -0.030 0.000 1.985 255 E HA 0.166 4.517 4.350 0.002 0.000 0.268 255 E C -0.062 176.533 176.600 -0.009 0.000 1.219 255 E CA 0.396 56.787 56.400 -0.015 0.000 0.942 255 E CB -0.022 29.672 29.700 -0.010 0.000 1.045 255 E HN 0.357 nan 8.360 nan 0.000 0.413 256 I N 1.782 122.351 120.570 -0.002 0.000 2.722 256 I HA 0.170 4.342 4.170 0.002 0.000 0.295 256 I C -0.646 175.494 176.117 0.038 0.000 1.161 256 I CA -1.055 60.251 61.300 0.010 0.000 1.032 256 I CB 2.490 40.487 38.000 -0.005 0.000 1.244 256 I HN 0.025 nan 8.210 nan 0.000 0.421 257 V N 4.290 124.226 119.914 0.037 0.000 2.407 257 V HA 0.277 4.398 4.120 0.002 0.000 0.278 257 V C -0.485 175.630 176.094 0.035 0.000 1.037 257 V CA -0.612 61.712 62.300 0.040 0.000 0.900 257 V CB 1.352 33.189 31.823 0.023 0.000 0.983 257 V HN 0.530 nan 8.190 nan 0.000 0.459 258 D N 3.794 124.216 120.400 0.035 0.000 2.308 258 D HA 0.439 5.081 4.640 0.002 0.000 0.251 258 D C -0.453 175.808 176.300 -0.066 0.000 1.127 258 D CA -0.049 53.952 54.000 0.002 0.000 0.876 258 D CB 1.780 42.612 40.800 0.054 0.000 1.176 258 D HN 0.341 nan 8.370 nan 0.000 0.446 259 L N 4.213 125.419 121.223 -0.028 0.000 2.341 259 L HA 0.615 4.956 4.340 0.002 0.000 0.278 259 L C -0.765 176.070 176.870 -0.059 0.000 1.005 259 L CA -0.389 54.454 54.840 0.004 0.000 0.818 259 L CB 1.004 43.134 42.059 0.119 0.000 1.259 259 L HN 0.495 nan 8.230 nan 0.000 0.418 260 M N 3.368 122.937 119.600 -0.053 0.000 2.773 260 M HA 0.504 4.986 4.480 0.002 0.000 0.270 260 M C -1.334 174.992 176.300 0.044 0.000 1.238 260 M CA -0.691 54.543 55.300 -0.111 0.000 0.832 260 M CB 1.374 33.878 32.600 -0.160 0.000 1.672 260 M HN 0.424 nan 8.290 nan 0.000 0.480 261 C N 1.480 120.823 119.300 0.072 0.000 2.657 261 C HA 0.208 4.670 4.460 0.002 0.000 0.404 261 C C 1.777 176.856 174.990 0.147 0.000 1.291 261 C CA 0.113 59.183 59.018 0.086 0.000 2.218 261 C CB -0.540 27.249 27.740 0.081 0.000 2.687 261 C HN 0.976 nan 8.230 nan 0.000 0.634 262 H N 1.153 120.256 119.070 0.055 0.000 2.321 262 H HA -0.218 4.339 4.556 0.002 0.000 0.295 262 H C 2.142 177.499 175.328 0.048 0.000 1.102 262 H CA 1.490 57.568 56.048 0.051 0.000 1.266 262 H CB -0.009 29.765 29.762 0.021 0.000 1.363 262 H HN 0.814 nan 8.280 nan 0.000 0.492 263 A N 0.471 123.364 122.820 0.121 0.000 2.015 263 A HA -0.144 4.178 4.320 0.002 0.000 0.219 263 A C 2.379 179.973 177.584 0.017 0.000 1.163 263 A CA 1.743 53.791 52.037 0.017 0.000 0.646 263 A CB -0.647 18.333 19.000 -0.033 0.000 0.806 263 A HN 0.362 nan 8.150 nan 0.000 0.448 264 T N -0.670 113.915 114.554 0.052 0.000 2.777 264 T HA -0.102 4.250 4.350 0.002 0.000 0.266 264 T C 1.601 176.347 174.700 0.076 0.000 1.040 264 T CA 1.413 63.533 62.100 0.032 0.000 1.141 264 T CB -0.373 68.495 68.868 0.001 0.000 0.868 264 T HN 0.462 nan 8.240 nan 0.000 0.444 265 F N 2.433 122.355 119.950 -0.047 0.000 2.069 265 F HA -0.166 4.362 4.527 0.002 0.000 0.298 265 F C 2.454 178.200 175.800 -0.090 0.000 1.113 265 F CA 1.428 59.396 58.000 -0.053 0.000 1.214 265 F CB -1.145 37.832 39.000 -0.038 0.000 0.978 265 F HN 0.070 nan 8.300 nan 0.000 0.474 266 T N -0.685 113.753 114.554 -0.192 0.000 2.746 266 T HA -0.180 4.171 4.350 0.002 0.000 0.267 266 T C 1.945 176.493 174.700 -0.254 0.000 1.039 266 T CA 2.048 63.962 62.100 -0.311 0.000 1.142 266 T CB -0.659 68.103 68.868 -0.177 0.000 0.866 266 T HN 0.296 nan 8.240 nan 0.000 0.444 267 T N 1.632 116.089 114.554 -0.161 0.000 2.777 267 T HA -0.040 4.311 4.350 0.002 0.000 0.266 267 T C 2.161 176.779 174.700 -0.137 0.000 1.040 267 T CA 0.900 62.915 62.100 -0.141 0.000 1.141 267 T CB -0.140 68.668 68.868 -0.100 0.000 0.868 267 T HN 0.350 nan 8.240 nan 0.000 0.444 268 R N 0.443 120.870 120.500 -0.121 0.000 2.120 268 R HA 0.046 4.387 4.340 0.002 0.000 0.234 268 R C 2.362 178.567 176.300 -0.159 0.000 1.123 268 R CA 0.939 56.980 56.100 -0.099 0.000 0.975 268 R CB -0.448 29.839 30.300 -0.021 0.000 0.866 268 R HN 0.377 nan 8.270 nan 0.000 0.446 269 L N 0.320 121.367 121.223 -0.293 0.000 2.109 269 L HA -0.137 4.205 4.340 0.002 0.000 0.207 269 L C 2.131 178.881 176.870 -0.199 0.000 1.086 269 L CA 0.982 55.606 54.840 -0.359 0.000 0.760 269 L CB -0.212 41.435 42.059 -0.686 0.000 0.910 269 L HN 0.177 nan 8.230 nan 0.000 0.437 270 L N -1.023 120.102 121.223 -0.164 0.000 2.313 270 L HA -0.076 4.265 4.340 0.002 0.000 0.214 270 L C 2.324 179.153 176.870 -0.068 0.000 1.119 270 L CA 1.081 55.871 54.840 -0.084 0.000 0.809 270 L CB -0.161 41.835 42.059 -0.105 0.000 0.933 270 L HN 0.341 nan 8.230 nan 0.000 0.449 271 S N -3.660 111.988 115.700 -0.087 0.000 2.575 271 S HA 0.089 4.560 4.470 0.002 0.000 0.230 271 S C 0.966 175.529 174.600 -0.061 0.000 1.062 271 S CA -0.303 57.853 58.200 -0.074 0.000 0.913 271 S CB 0.146 63.297 63.200 -0.081 0.000 0.837 271 S HN 0.137 nan 8.310 nan 0.000 0.487 272 S N 2.461 118.125 115.700 -0.061 0.000 2.576 272 S HA 0.338 4.810 4.470 0.002 0.000 0.276 272 S C 1.188 175.763 174.600 -0.041 0.000 1.339 272 S CA 0.283 58.457 58.200 -0.044 0.000 1.039 272 S CB 0.860 64.040 63.200 -0.034 0.000 0.902 272 S HN 0.583 nan 8.310 nan 0.000 0.516 273 T N 2.029 116.561 114.554 -0.036 0.000 3.107 273 T HA 0.283 4.635 4.350 0.002 0.000 0.249 273 T C 0.321 175.004 174.700 -0.028 0.000 1.096 273 T CA -0.190 61.889 62.100 -0.035 0.000 1.012 273 T CB -0.066 68.781 68.868 -0.036 0.000 0.977 273 T HN 0.416 nan 8.240 nan 0.000 0.527 274 R N 2.213 122.698 120.500 -0.026 0.000 2.387 274 R HA 0.496 4.838 4.340 0.002 0.000 0.314 274 R C -0.303 175.990 176.300 -0.011 0.000 0.958 274 R CA -0.730 55.354 56.100 -0.027 0.000 0.846 274 R CB 1.718 31.997 30.300 -0.036 0.000 1.147 274 R HN 0.288 nan 8.270 nan 0.000 0.447 275 V N 0.911 120.824 119.914 -0.002 0.000 2.572 275 V HA 0.295 4.416 4.120 0.002 0.000 0.291 275 V C -1.879 174.222 176.094 0.012 0.000 1.039 275 V CA -1.413 60.907 62.300 0.034 0.000 1.055 275 V CB 0.241 32.097 31.823 0.055 0.000 0.969 275 V HN 0.596 nan 8.190 nan 0.000 0.482 276 P HA 0.379 nan 4.420 nan 0.000 0.258 276 P C -0.592 176.660 177.300 -0.081 0.000 1.647 276 P CA -0.348 62.728 63.100 -0.041 0.000 1.099 276 P CB 0.238 32.055 31.700 0.195 0.000 1.604 277 N N 2.871 121.482 118.700 -0.148 0.000 3.254 277 N HA 0.055 4.796 4.740 0.002 0.000 0.308 277 N C -0.302 175.158 175.510 -0.085 0.000 1.281 277 N CA -0.016 53.002 53.050 -0.053 0.000 1.212 277 N CB -0.338 38.135 38.487 -0.023 0.000 1.478 277 N HN 0.421 nan 8.380 nan 0.000 0.548 278 Y N 0.666 121.035 120.300 0.115 0.000 2.442 278 Y HA 0.035 4.586 4.550 0.003 0.000 0.330 278 Y C 1.878 177.821 175.900 0.071 0.000 1.129 278 Y CA -0.253 57.895 58.100 0.080 0.000 1.365 278 Y CB 0.457 38.952 38.460 0.057 0.000 1.233 278 Y HN 0.346 nan 8.280 nan 0.000 0.529 279 N N 2.404 121.226 118.700 0.204 0.000 2.280 279 N HA 0.133 4.874 4.740 0.002 0.000 0.192 279 N C -0.775 174.816 175.510 0.134 0.000 1.109 279 N CA 0.039 53.173 53.050 0.140 0.000 0.855 279 N CB 0.717 39.262 38.487 0.097 0.000 0.974 279 N HN 0.401 nan 8.380 nan 0.000 0.482 280 L N 1.000 122.313 121.223 0.149 0.000 2.476 280 L HA 0.542 4.883 4.340 0.002 0.000 0.269 280 L C -1.876 175.016 176.870 0.036 0.000 0.965 280 L CA -0.555 54.351 54.840 0.110 0.000 0.845 280 L CB 1.999 44.156 42.059 0.163 0.000 1.259 280 L HN -0.035 nan 8.230 nan 0.000 0.403 281 I N 5.707 126.271 120.570 -0.011 0.000 2.418 281 I HA 0.472 4.644 4.170 0.002 0.000 0.287 281 I C -0.862 175.218 176.117 -0.061 0.000 1.008 281 I CA -0.845 60.393 61.300 -0.103 0.000 1.104 281 I CB 2.047 39.979 38.000 -0.114 0.000 1.264 281 I HN 0.235 nan 8.210 nan 0.000 0.438 282 V N 6.932 126.800 119.914 -0.076 0.000 2.347 282 V HA 0.369 4.490 4.120 0.002 0.000 0.280 282 V C 0.068 176.145 176.094 -0.028 0.000 1.021 282 V CA -0.468 61.818 62.300 -0.024 0.000 0.847 282 V CB 1.477 33.290 31.823 -0.016 0.000 0.990 282 V HN 0.713 nan 8.190 nan 0.000 0.444 283 M N 4.473 124.096 119.600 0.037 0.000 2.088 283 M HA 0.443 4.924 4.480 0.002 0.000 0.346 283 M C -0.748 175.557 176.300 0.009 0.000 1.111 283 M CA -0.378 54.897 55.300 -0.042 0.000 1.017 283 M CB 0.905 33.365 32.600 -0.233 0.000 1.568 283 M HN 0.670 nan 8.290 nan 0.000 0.445 284 D N 3.608 124.047 120.400 0.064 0.000 2.253 284 D HA 0.145 4.786 4.640 0.002 0.000 0.249 284 D C -0.323 176.031 176.300 0.090 0.000 1.049 284 D CA 0.676 54.714 54.000 0.064 0.000 0.929 284 D CB 0.927 41.749 40.800 0.038 0.000 1.176 284 D HN 0.640 nan 8.370 nan 0.000 0.437 285 E N 1.070 121.286 120.200 0.026 0.000 2.210 285 E HA -0.206 4.145 4.350 0.002 0.000 0.201 285 E C 0.098 176.562 176.600 -0.227 0.000 1.339 285 E CA 0.760 57.082 56.400 -0.129 0.000 0.699 285 E CB -2.048 27.503 29.700 -0.250 0.000 1.126 285 E HN 0.470 nan 8.360 nan 0.000 0.355 286 A N 0.012 122.776 122.820 -0.094 0.000 2.252 286 A HA -0.028 4.293 4.320 0.002 0.000 0.207 286 A C 1.510 179.039 177.584 -0.092 0.000 1.194 286 A CA 1.068 52.986 52.037 -0.200 0.000 0.809 286 A CB -0.743 18.071 19.000 -0.310 0.000 0.814 286 A HN 0.627 nan 8.150 nan 0.000 0.482 287 H N -3.818 115.283 119.070 0.051 0.000 2.535 287 H HA 0.235 4.792 4.556 0.003 0.000 0.273 287 H C 0.678 176.111 175.328 0.174 0.000 0.983 287 H CA -0.290 55.812 56.048 0.089 0.000 1.238 287 H CB -0.435 29.362 29.762 0.059 0.000 1.412 287 H HN 0.436 nan 8.280 nan 0.000 0.562 288 F N 3.677 123.475 119.950 -0.253 0.000 2.580 288 F HA -0.128 4.401 4.527 0.003 0.000 0.398 288 F C 0.835 176.596 175.800 -0.065 0.000 1.023 288 F CA 0.356 58.278 58.000 -0.129 0.000 1.188 288 F CB 0.757 39.716 39.000 -0.067 0.000 1.005 288 F HN 0.366 nan 8.300 nan 0.000 0.546 289 T N -0.011 114.652 114.554 0.180 0.000 3.134 289 T HA 0.109 4.460 4.350 0.002 0.000 0.260 289 T C -0.070 174.433 174.700 -0.329 0.000 1.027 289 T CA -0.597 61.424 62.100 -0.131 0.000 0.913 289 T CB -0.281 68.490 68.868 -0.163 0.000 1.046 289 T HN 0.333 nan 8.240 nan 0.000 0.553 290 D N 3.493 123.527 120.400 -0.609 0.000 2.455 290 D HA 0.194 4.835 4.640 0.002 0.000 0.241 290 D C -1.386 174.459 176.300 -0.759 0.000 1.138 290 D CA -1.933 51.554 54.000 -0.856 0.000 0.877 290 D CB 1.389 41.514 40.800 -1.126 0.000 1.187 290 D HN 0.041 nan 8.370 nan 0.000 0.451 291 P HA -0.192 nan 4.420 nan 0.000 0.216 291 P C 1.098 178.205 177.300 -0.322 0.000 1.154 291 P CA 1.051 63.857 63.100 -0.490 0.000 0.865 291 P CB 0.169 31.606 31.700 -0.439 0.000 0.789 292 C N -1.264 117.833 119.300 -0.339 0.000 2.425 292 C HA -0.074 4.387 4.460 0.002 0.000 0.277 292 C C 2.855 177.735 174.990 -0.182 0.000 1.280 292 C CA 1.619 60.501 59.018 -0.227 0.000 1.744 292 C CB -1.690 25.926 27.740 -0.206 0.000 1.989 292 C HN 0.293 nan 8.230 nan 0.000 0.491 293 S N 0.670 116.209 115.700 -0.269 0.000 2.371 293 S HA -0.093 4.378 4.470 0.002 0.000 0.224 293 S C 1.877 176.370 174.600 -0.178 0.000 1.029 293 S CA 1.231 59.315 58.200 -0.194 0.000 0.978 293 S CB -0.345 62.755 63.200 -0.166 0.000 0.833 293 S HN 0.491 nan 8.310 nan 0.000 0.466 294 V N 2.461 122.281 119.914 -0.156 0.000 2.295 294 V HA -0.206 3.915 4.120 0.002 0.000 0.246 294 V C 2.753 178.864 176.094 0.029 0.000 1.049 294 V CA 1.781 64.071 62.300 -0.017 0.000 1.024 294 V CB -1.322 30.513 31.823 0.019 0.000 0.648 294 V HN 0.548 nan 8.190 nan 0.000 0.447 295 A N -0.027 122.786 122.820 -0.013 0.000 1.933 295 A HA -0.091 4.230 4.320 0.002 0.000 0.218 295 A C 2.427 180.045 177.584 0.056 0.000 1.175 295 A CA 2.049 54.102 52.037 0.027 0.000 0.628 295 A CB -0.763 18.224 19.000 -0.021 0.000 0.814 295 A HN 0.578 nan 8.150 nan 0.000 0.444 296 A N -0.153 122.678 122.820 0.018 0.000 1.902 296 A HA -0.178 4.143 4.320 0.002 0.000 0.217 296 A C 2.252 179.929 177.584 0.156 0.000 1.181 296 A CA 1.532 53.638 52.037 0.115 0.000 0.623 296 A CB -0.493 18.575 19.000 0.112 0.000 0.818 296 A HN 0.542 nan 8.150 nan 0.000 0.443 297 R N -0.990 119.499 120.500 -0.018 0.000 2.091 297 R HA -0.129 4.213 4.340 0.002 0.000 0.238 297 R C 2.410 178.831 176.300 0.202 0.000 1.136 297 R CA 1.234 57.295 56.100 -0.064 0.000 0.959 297 R CB -0.691 29.425 30.300 -0.307 0.000 0.856 297 R HN 0.549 nan 8.270 nan 0.000 0.437 298 G N 0.007 108.938 108.800 0.220 0.000 2.418 298 G HA2 -0.326 3.636 3.960 0.002 0.000 0.217 298 G HA3 -0.326 3.636 3.960 0.002 0.000 0.217 298 G C 1.271 176.303 174.900 0.220 0.000 1.158 298 G CA 0.647 45.895 45.100 0.245 0.000 0.771 298 G HN 0.362 nan 8.290 nan 0.000 0.545 299 Y N 1.175 121.547 120.300 0.120 0.000 2.163 299 Y HA -0.026 4.525 4.550 0.002 0.000 0.288 299 Y C 2.594 178.599 175.900 0.174 0.000 1.136 299 Y CA 1.349 59.515 58.100 0.110 0.000 1.147 299 Y CB -0.145 38.336 38.460 0.034 0.000 0.987 299 Y HN 0.170 nan 8.280 nan 0.000 0.509 300 I N -0.855 119.905 120.570 0.316 0.000 2.264 300 I HA -0.332 3.839 4.170 0.002 0.000 0.248 300 I C 2.775 178.936 176.117 0.074 0.000 1.111 300 I CA 1.707 63.147 61.300 0.235 0.000 1.382 300 I CB -0.594 37.615 38.000 0.348 0.000 1.060 300 I HN 0.228 nan 8.210 nan 0.000 0.418 301 S N -0.007 115.770 115.700 0.128 0.000 2.368 301 S HA -0.170 4.301 4.470 0.002 0.000 0.224 301 S C 2.081 176.701 174.600 0.034 0.000 1.029 301 S CA 2.104 60.371 58.200 0.112 0.000 0.988 301 S CB -0.306 63.077 63.200 0.305 0.000 0.838 301 S HN 0.436 nan 8.310 nan 0.000 0.462 302 T N 2.443 116.985 114.554 -0.020 0.000 2.746 302 T HA -0.003 4.349 4.350 0.002 0.000 0.267 302 T C 2.028 176.642 174.700 -0.143 0.000 1.039 302 T CA 0.839 62.888 62.100 -0.085 0.000 1.142 302 T CB -0.211 68.584 68.868 -0.122 0.000 0.866 302 T HN 0.277 nan 8.240 nan 0.000 0.444 303 R N 0.497 120.851 120.500 -0.243 0.000 2.096 303 R HA -0.001 4.340 4.340 0.002 0.000 0.235 303 R C 2.521 178.779 176.300 -0.069 0.000 1.127 303 R CA 0.743 56.733 56.100 -0.183 0.000 0.968 303 R CB -1.148 29.039 30.300 -0.189 0.000 0.861 303 R HN 0.286 nan 8.270 nan 0.000 0.440 304 V N 1.313 121.196 119.914 -0.052 0.000 2.307 304 V HA -0.241 3.880 4.120 0.002 0.000 0.245 304 V C 2.343 178.422 176.094 -0.025 0.000 1.045 304 V CA 2.261 64.539 62.300 -0.036 0.000 1.024 304 V CB -0.225 31.565 31.823 -0.056 0.000 0.651 304 V HN 0.254 nan 8.190 nan 0.000 0.449 305 E N -0.040 120.146 120.200 -0.022 0.000 2.110 305 E HA -0.239 4.113 4.350 0.002 0.000 0.193 305 E C 2.018 178.609 176.600 -0.016 0.000 0.988 305 E CA 2.016 58.408 56.400 -0.013 0.000 0.804 305 E CB -0.442 29.255 29.700 -0.005 0.000 0.745 305 E HN 0.638 nan 8.360 nan 0.000 0.458 306 M N -1.393 118.191 119.600 -0.026 0.000 2.296 306 M HA 0.044 4.525 4.480 0.002 0.000 0.265 306 M C 1.435 177.730 176.300 -0.008 0.000 1.064 306 M CA 1.374 56.663 55.300 -0.019 0.000 1.109 306 M CB 0.070 32.654 32.600 -0.027 0.000 1.396 306 M HN 0.379 nan 8.290 nan 0.000 0.430 307 G N -0.099 108.696 108.800 -0.007 0.000 2.163 307 G HA2 -0.198 3.763 3.960 0.002 0.000 0.213 307 G HA3 -0.198 3.763 3.960 0.002 0.000 0.213 307 G C 0.527 175.434 174.900 0.011 0.000 0.991 307 G CA 0.230 45.331 45.100 0.002 0.000 0.653 307 G HN 0.396 nan 8.290 nan 0.000 0.518 308 E N 0.070 120.277 120.200 0.011 0.000 2.442 308 E HA 0.596 4.948 4.350 0.002 0.000 0.195 308 E C 1.154 177.781 176.600 0.046 0.000 1.030 308 E CA 1.275 57.692 56.400 0.028 0.000 0.869 308 E CB 0.503 30.221 29.700 0.030 0.000 0.857 308 E HN 1.178 nan 8.360 nan 0.000 0.505 309 A N -0.364 122.478 122.820 0.036 0.000 2.606 309 A HA 0.821 5.142 4.320 0.002 0.000 0.293 309 A C -1.176 176.423 177.584 0.026 0.000 1.082 309 A CA -0.374 51.694 52.037 0.051 0.000 0.685 309 A CB 1.299 20.342 19.000 0.072 0.000 1.284 309 A HN 0.070 nan 8.150 nan 0.000 0.408 310 A N 0.045 122.887 122.820 0.037 0.000 2.303 310 A HA 0.902 5.223 4.320 0.002 0.000 0.317 310 A C 0.127 177.689 177.584 -0.036 0.000 1.149 310 A CA 0.107 52.144 52.037 -0.000 0.000 0.822 310 A CB 0.887 19.910 19.000 0.038 0.000 1.131 310 A HN 2.501 nan 8.150 nan 0.000 0.493 311 A N 1.298 124.045 122.820 -0.121 0.000 2.449 311 A HA 0.756 5.077 4.320 0.002 0.000 0.302 311 A C -0.982 176.436 177.584 -0.276 0.000 1.048 311 A CA -0.382 51.539 52.037 -0.193 0.000 0.708 311 A CB 0.936 19.761 19.000 -0.291 0.000 1.274 311 A HN 0.758 nan 8.150 nan 0.000 0.410 312 I N 1.981 122.432 120.570 -0.199 0.000 2.478 312 I HA 0.392 4.563 4.170 0.002 0.000 0.287 312 I C -1.459 174.685 176.117 0.045 0.000 1.042 312 I CA -0.307 60.903 61.300 -0.149 0.000 1.067 312 I CB 1.680 39.630 38.000 -0.083 0.000 1.233 312 I HN 0.434 nan 8.210 nan 0.000 0.431 313 F N 6.173 126.055 119.950 -0.113 0.000 2.385 313 F HA 0.495 5.023 4.527 0.001 0.000 0.360 313 F C 0.235 176.003 175.800 -0.054 0.000 1.122 313 F CA -1.322 56.609 58.000 -0.115 0.000 1.090 313 F CB 1.207 40.104 39.000 -0.172 0.000 1.150 313 F HN 0.246 nan 8.300 nan 0.000 0.472 314 M N 3.635 123.324 119.600 0.147 0.000 2.063 314 M HA 0.424 4.905 4.480 0.002 0.000 0.348 314 M C -0.054 176.315 176.300 0.115 0.000 1.180 314 M CA -0.065 55.288 55.300 0.088 0.000 1.059 314 M CB 1.453 34.075 32.600 0.037 0.000 1.544 314 M HN 0.600 nan 8.290 nan 0.000 0.447 315 T N 1.035 115.665 114.554 0.126 0.000 3.486 315 T HA 0.444 4.795 4.350 0.002 0.000 0.375 315 T C 0.358 175.106 174.700 0.080 0.000 1.459 315 T CA -0.135 62.065 62.100 0.167 0.000 1.151 315 T CB 1.224 70.288 68.868 0.327 0.000 1.336 315 T HN 0.688 nan 8.240 nan 0.000 0.477 316 A N 2.815 125.643 122.820 0.013 0.000 2.067 316 A HA 0.195 4.516 4.320 0.002 0.000 0.219 316 A C 1.346 178.916 177.584 -0.023 0.000 1.158 316 A CA 1.645 53.675 52.037 -0.011 0.000 0.661 316 A CB -0.470 18.510 19.000 -0.033 0.000 0.801 316 A HN 1.256 nan 8.150 nan 0.000 0.452 317 T N -1.154 113.366 114.554 -0.055 0.000 3.390 317 T HA 0.494 4.845 4.350 0.002 0.000 0.351 317 T C -2.811 171.927 174.700 0.064 0.000 1.759 317 T CA -1.999 60.077 62.100 -0.041 0.000 1.561 317 T CB 1.196 69.979 68.868 -0.142 0.000 1.011 317 T HN 0.137 nan 8.240 nan 0.000 0.689 318 P HA 0.326 nan 4.420 nan 0.000 0.274 318 P C -2.711 174.682 177.300 0.155 0.000 1.256 318 P CA -1.683 61.521 63.100 0.173 0.000 0.795 318 P CB -0.459 31.357 31.700 0.194 0.000 1.038 319 P HA 0.011 nan 4.420 nan 0.000 0.260 319 P C 1.001 178.336 177.300 0.058 0.000 1.172 319 P CA 1.768 64.949 63.100 0.134 0.000 0.760 319 P CB -0.516 31.274 31.700 0.151 0.000 0.773 320 G N 1.719 110.533 108.800 0.025 0.000 2.176 320 G HA2 -0.227 3.734 3.960 0.002 0.000 0.232 320 G HA3 -0.227 3.734 3.960 0.002 0.000 0.232 320 G C 0.412 175.315 174.900 0.004 0.000 0.986 320 G CA -0.194 44.905 45.100 -0.003 0.000 0.643 320 G HN 0.573 nan 8.290 nan 0.000 0.522 321 S N 0.691 116.400 115.700 0.015 0.000 2.546 321 S HA 0.407 4.878 4.470 0.002 0.000 0.290 321 S C 1.627 176.216 174.600 -0.019 0.000 1.290 321 S CA 1.034 59.233 58.200 -0.002 0.000 1.069 321 S CB 1.141 64.335 63.200 -0.010 0.000 0.846 321 S HN 1.055 nan 8.310 nan 0.000 0.495 322 T N -1.058 113.482 114.554 -0.024 0.000 2.955 322 T HA 0.136 4.487 4.350 0.002 0.000 0.251 322 T C 0.133 174.804 174.700 -0.048 0.000 1.002 322 T CA -0.246 61.837 62.100 -0.029 0.000 0.970 322 T CB -0.002 68.859 68.868 -0.013 0.000 1.091 322 T HN 0.454 nan 8.240 nan 0.000 0.495 323 D N 3.596 123.965 120.400 -0.052 0.000 2.339 323 D HA 0.316 4.958 4.640 0.002 0.000 0.241 323 D C -1.740 174.462 176.300 -0.162 0.000 1.183 323 D CA -2.446 51.518 54.000 -0.061 0.000 0.859 323 D CB 1.819 42.607 40.800 -0.021 0.000 1.067 323 D HN 0.088 nan 8.370 nan 0.000 0.484 324 P HA 0.096 nan 4.420 nan 0.000 0.240 324 P C -0.209 176.593 177.300 -0.830 0.000 1.190 324 P CA 0.301 63.028 63.100 -0.623 0.000 0.781 324 P CB 0.084 31.256 31.700 -0.881 0.000 0.931 325 F N 1.377 121.224 119.950 -0.171 0.000 2.627 325 F HA 0.363 4.891 4.527 0.002 0.000 0.329 325 F C -1.901 173.822 175.800 -0.129 0.000 1.378 325 F CA -2.603 55.291 58.000 -0.176 0.000 1.134 325 F CB -0.076 38.839 39.000 -0.141 0.000 1.229 325 F HN -0.118 nan 8.300 nan 0.000 0.537 326 P HA 0.022 nan 4.420 nan 0.000 0.275 326 P C -0.250 177.030 177.300 -0.034 0.000 1.266 326 P CA -0.457 62.633 63.100 -0.018 0.000 0.793 326 P CB 0.840 32.522 31.700 -0.030 0.000 1.074 327 Q N 0.326 120.080 119.800 -0.076 0.000 2.386 327 Q HA 0.213 4.555 4.340 0.002 0.000 0.282 327 Q C -0.362 175.473 176.000 -0.276 0.000 1.050 327 Q CA 0.230 55.901 55.803 -0.219 0.000 0.918 327 Q CB 0.231 28.751 28.738 -0.363 0.000 1.266 327 Q HN 0.589 nan 8.270 nan 0.000 0.423 328 S N 1.533 117.081 115.700 -0.254 0.000 2.632 328 S HA 0.316 4.788 4.470 0.002 0.000 0.289 328 S C -0.008 174.534 174.600 -0.097 0.000 1.115 328 S CA -0.738 57.400 58.200 -0.102 0.000 0.889 328 S CB 1.339 64.530 63.200 -0.015 0.000 1.116 328 S HN 0.821 nan 8.310 nan 0.000 0.486 329 N N 0.474 119.209 118.700 0.058 0.000 2.244 329 N HA 0.025 4.766 4.740 0.002 0.000 0.183 329 N C 0.110 175.637 175.510 0.029 0.000 1.016 329 N CA 0.956 54.051 53.050 0.075 0.000 0.866 329 N CB 0.060 38.613 38.487 0.110 0.000 0.980 329 N HN 0.458 nan 8.380 nan 0.000 0.430 330 S N -0.004 115.713 115.700 0.029 0.000 2.599 330 S HA 0.413 4.885 4.470 0.002 0.000 0.294 330 S C -2.657 171.954 174.600 0.017 0.000 1.094 330 S CA -1.333 56.882 58.200 0.024 0.000 0.931 330 S CB 2.063 65.288 63.200 0.041 0.000 1.093 330 S HN -0.058 nan 8.310 nan 0.000 0.488 331 P HA 0.236 nan 4.420 nan 0.000 0.268 331 P C -1.043 176.279 177.300 0.036 0.000 1.204 331 P CA 0.106 63.215 63.100 0.015 0.000 0.768 331 P CB 0.240 31.948 31.700 0.013 0.000 0.842 332 I N 1.722 122.316 120.570 0.041 0.000 2.441 332 I HA 0.248 4.420 4.170 0.002 0.000 0.295 332 I C 0.867 177.030 176.117 0.077 0.000 0.994 332 I CA -0.739 60.606 61.300 0.074 0.000 1.144 332 I CB 1.791 39.843 38.000 0.086 0.000 1.314 332 I HN 0.278 nan 8.210 nan 0.000 0.445 333 E N 5.362 125.618 120.200 0.095 0.000 2.044 333 E HA 0.120 4.471 4.350 0.002 0.000 0.282 333 E C -1.188 175.496 176.600 0.141 0.000 1.031 333 E CA -0.631 55.818 56.400 0.082 0.000 0.824 333 E CB 0.650 30.384 29.700 0.056 0.000 1.076 333 E HN 0.396 nan 8.360 nan 0.000 0.395 334 D N 5.466 125.960 120.400 0.157 0.000 2.393 334 D HA 0.214 4.855 4.640 0.002 0.000 0.232 334 D C -0.176 176.267 176.300 0.238 0.000 1.192 334 D CA 0.054 54.246 54.000 0.320 0.000 0.882 334 D CB 0.506 41.457 40.800 0.251 0.000 1.038 334 D HN 0.424 nan 8.370 nan 0.000 0.499 335 I N 1.700 122.353 120.570 0.138 0.000 2.355 335 I HA 0.160 4.331 4.170 0.002 0.000 0.288 335 I C 0.541 176.378 176.117 -0.467 0.000 0.999 335 I CA -0.632 60.580 61.300 -0.147 0.000 1.163 335 I CB 1.668 39.534 38.000 -0.223 0.000 1.316 335 I HN 0.085 nan 8.210 nan 0.000 0.454 336 E N 8.222 128.053 120.200 -0.615 0.000 2.134 336 E HA 0.578 4.929 4.350 0.002 0.000 0.278 336 E C -0.808 175.430 176.600 -0.602 0.000 0.959 336 E CA -0.600 55.215 56.400 -0.976 0.000 0.783 336 E CB 1.023 30.220 29.700 -0.838 0.000 1.095 336 E HN 0.681 nan 8.360 nan 0.000 0.399 337 R N 2.116 122.274 120.500 -0.571 0.000 2.728 337 R HA 0.255 4.596 4.340 0.002 0.000 0.274 337 R C -1.082 175.077 176.300 -0.235 0.000 1.032 337 R CA -0.968 54.892 56.100 -0.401 0.000 0.866 337 R CB 0.574 30.553 30.300 -0.535 0.000 1.263 337 R HN 0.276 nan 8.270 nan 0.000 0.475 338 E N 1.363 121.520 120.200 -0.071 0.000 2.465 338 E HA 0.095 4.447 4.350 0.002 0.000 0.260 338 E C -0.683 176.116 176.600 0.332 0.000 0.980 338 E CA 0.211 56.686 56.400 0.124 0.000 0.927 338 E CB 0.560 30.377 29.700 0.194 0.000 0.934 338 E HN 0.353 nan 8.360 nan 0.000 0.459 339 I N 6.161 126.840 120.570 0.182 0.000 2.465 339 I HA 0.272 4.443 4.170 0.002 0.000 0.291 339 I C -2.180 173.862 176.117 -0.124 0.000 1.014 339 I CA -2.481 58.841 61.300 0.037 0.000 1.093 339 I CB 1.899 39.870 38.000 -0.047 0.000 1.267 339 I HN 0.382 nan 8.210 nan 0.000 0.431 340 P HA 0.127 nan 4.420 nan 0.000 0.269 340 P C -0.114 177.202 177.300 0.026 0.000 1.209 340 P CA -0.051 62.803 63.100 -0.409 0.000 0.776 340 P CB 0.763 32.021 31.700 -0.737 0.000 0.876 341 E N 1.073 121.306 120.200 0.054 0.000 2.340 341 E HA 0.010 4.361 4.350 0.002 0.000 0.194 341 E C 0.913 177.559 176.600 0.077 0.000 0.996 341 E CA 0.309 56.765 56.400 0.093 0.000 0.869 341 E CB 0.333 30.079 29.700 0.076 0.000 0.835 341 E HN 0.455 nan 8.360 nan 0.000 0.493 342 R N -0.696 119.859 120.500 0.091 0.000 3.006 342 R HA 0.358 4.699 4.340 0.002 0.000 0.261 342 R C -0.423 175.968 176.300 0.151 0.000 1.113 342 R CA -0.710 55.431 56.100 0.069 0.000 0.973 342 R CB 0.496 30.819 30.300 0.038 0.000 1.341 342 R HN -0.104 nan 8.270 nan 0.000 0.437 343 S N 0.015 115.730 115.700 0.024 0.000 2.573 343 S HA 0.038 4.509 4.470 0.002 0.000 0.297 343 S C -0.583 174.066 174.600 0.081 0.000 1.280 343 S CA -0.108 58.039 58.200 -0.089 0.000 1.061 343 S CB -0.233 62.866 63.200 -0.167 0.000 0.812 343 S HN 0.420 nan 8.310 nan 0.000 0.500 344 W N 4.388 125.649 121.300 -0.065 0.000 2.864 344 W HA 0.721 5.383 4.660 0.003 0.000 0.343 344 W C -0.250 176.293 176.519 0.039 0.000 1.109 344 W CA -1.033 56.316 57.345 0.006 0.000 1.192 344 W CB 0.581 30.033 29.460 -0.013 0.000 1.426 344 W HN 0.486 nan 8.180 nan 0.000 0.529 345 N N 0.284 119.120 118.700 0.228 0.000 2.273 345 N HA 0.194 4.935 4.740 0.002 0.000 0.192 345 N C -0.364 175.265 175.510 0.197 0.000 1.132 345 N CA 0.795 53.910 53.050 0.107 0.000 0.887 345 N CB 0.872 39.402 38.487 0.071 0.000 1.048 345 N HN 0.619 nan 8.380 nan 0.000 0.490 346 T N -5.620 109.142 114.554 0.346 0.000 2.733 346 T HA 0.529 4.881 4.350 0.002 0.000 0.312 346 T C 0.564 175.428 174.700 0.274 0.000 1.590 346 T CA -0.457 61.804 62.100 0.267 0.000 1.005 346 T CB 1.399 70.350 68.868 0.139 0.000 1.528 346 T HN 0.103 nan 8.240 nan 0.000 0.496 347 G N -0.067 108.778 108.800 0.075 0.000 2.159 347 G HA2 -0.195 3.766 3.960 0.002 0.000 0.256 347 G HA3 -0.195 3.766 3.960 0.002 0.000 0.256 347 G C -0.017 174.546 174.900 -0.561 0.000 0.977 347 G CA 0.340 45.307 45.100 -0.221 0.000 0.652 347 G HN 0.926 nan 8.290 nan 0.000 0.531 348 F N 0.736 120.660 119.950 -0.042 0.000 2.677 348 F HA 0.324 4.851 4.527 0.001 0.000 0.388 348 F C 1.024 176.578 175.800 -0.410 0.000 1.400 348 F CA -0.635 57.134 58.000 -0.386 0.000 1.162 348 F CB 0.698 39.164 39.000 -0.891 0.000 1.135 348 F HN -0.079 nan 8.300 nan 0.000 0.516 349 D N 1.050 121.470 120.400 0.034 0.000 2.182 349 D HA -0.213 4.429 4.640 0.002 0.000 0.201 349 D C 2.235 178.587 176.300 0.087 0.000 0.986 349 D CA 1.338 55.393 54.000 0.093 0.000 0.847 349 D CB -0.239 40.636 40.800 0.126 0.000 0.942 349 D HN 0.598 nan 8.370 nan 0.000 0.467 350 W N 1.209 122.568 121.300 0.098 0.000 2.387 350 W HA -0.110 4.551 4.660 0.002 0.000 0.272 350 W C 1.596 178.195 176.519 0.132 0.000 1.224 350 W CA 0.246 57.645 57.345 0.090 0.000 1.210 350 W CB -1.071 28.401 29.460 0.019 0.000 1.125 350 W HN -0.007 nan 8.180 nan 0.000 0.572 351 I N 2.100 122.304 120.570 -0.611 0.000 2.193 351 I HA -0.250 3.921 4.170 0.002 0.000 0.240 351 I C 2.725 178.943 176.117 0.169 0.000 1.084 351 I CA 2.562 63.581 61.300 -0.469 0.000 1.365 351 I CB -0.689 36.861 38.000 -0.750 0.000 1.064 351 I HN -0.037 nan 8.210 nan 0.000 0.410 352 T N -3.519 111.142 114.554 0.178 0.000 3.057 352 T HA 0.034 4.386 4.350 0.002 0.000 0.254 352 T C 1.296 176.147 174.700 0.252 0.000 1.094 352 T CA 0.294 62.565 62.100 0.285 0.000 1.088 352 T CB -0.151 68.853 68.868 0.227 0.000 0.934 352 T HN 0.097 nan 8.240 nan 0.000 0.497 353 D N 0.469 121.001 120.400 0.221 0.000 2.277 353 D HA 0.063 4.704 4.640 0.002 0.000 0.208 353 D C 0.297 176.723 176.300 0.211 0.000 0.962 353 D CA 0.232 54.346 54.000 0.192 0.000 0.865 353 D CB -0.414 40.492 40.800 0.177 0.000 0.939 353 D HN 0.495 nan 8.370 nan 0.000 0.510 354 Y N 1.979 122.366 120.300 0.147 0.000 2.717 354 Y HA -0.078 4.472 4.550 0.000 0.000 0.330 354 Y C 1.230 177.170 175.900 0.067 0.000 1.217 354 Y CA 0.689 58.858 58.100 0.114 0.000 1.506 354 Y CB 0.479 39.019 38.460 0.133 0.000 1.268 354 Y HN -0.116 nan 8.280 nan 0.000 0.561 355 Q N 3.923 123.378 119.800 -0.575 0.000 2.319 355 Q HA 0.218 4.559 4.340 0.002 0.000 0.202 355 Q C 0.702 176.411 176.000 -0.485 0.000 0.896 355 Q CA 0.227 55.795 55.803 -0.391 0.000 0.942 355 Q CB 0.727 29.317 28.738 -0.247 0.000 1.083 355 Q HN 0.919 nan 8.270 nan 0.000 0.510 356 G N 0.555 108.833 108.800 -0.869 0.000 2.971 356 G HA2 0.398 4.359 3.960 0.002 0.000 0.235 356 G HA3 0.398 4.359 3.960 0.002 0.000 0.235 356 G C -0.798 174.000 174.900 -0.171 0.000 1.351 356 G CA -0.635 44.200 45.100 -0.441 0.000 1.039 356 G HN -0.073 nan 8.290 nan 0.000 0.563 357 K N -0.037 120.304 120.400 -0.098 0.000 2.130 357 K HA 0.559 4.881 4.320 0.002 0.000 0.268 357 K C -0.892 175.708 176.600 0.001 0.000 0.983 357 K CA -0.197 55.976 56.287 -0.189 0.000 0.893 357 K CB 1.695 33.880 32.500 -0.524 0.000 1.066 357 K HN 0.325 nan 8.250 nan 0.000 0.450 358 T N 1.188 115.657 114.554 -0.142 0.000 2.841 358 T HA 0.291 4.642 4.350 0.002 0.000 0.283 358 T C -0.641 174.110 174.700 0.085 0.000 1.000 358 T CA -0.710 61.319 62.100 -0.119 0.000 0.977 358 T CB 1.574 70.180 68.868 -0.436 0.000 0.979 358 T HN 0.154 nan 8.240 nan 0.000 0.446 359 V N 3.740 123.692 119.914 0.064 0.000 2.370 359 V HA 0.429 4.550 4.120 0.002 0.000 0.279 359 V C -0.895 175.259 176.094 0.101 0.000 1.029 359 V CA -0.867 61.383 62.300 -0.084 0.000 0.870 359 V CB 1.115 32.752 31.823 -0.309 0.000 0.984 359 V HN 0.796 nan 8.190 nan 0.000 0.451 360 W N 7.054 128.292 121.300 -0.103 0.000 2.411 360 W HA 0.570 5.232 4.660 0.003 0.000 0.317 360 W C -1.426 175.041 176.519 -0.087 0.000 1.030 360 W CA -2.261 55.103 57.345 0.032 0.000 1.239 360 W CB 1.421 30.967 29.460 0.143 0.000 1.304 360 W HN 0.415 nan 8.180 nan 0.000 0.437 361 F N 6.093 126.342 119.950 0.497 0.000 2.421 361 F HA 0.280 4.807 4.527 0.001 0.000 0.358 361 F C 0.877 176.893 175.800 0.361 0.000 1.115 361 F CA -0.273 57.924 58.000 0.327 0.000 1.160 361 F CB 0.715 39.849 39.000 0.224 0.000 1.123 361 F HN 0.093 nan 8.300 nan 0.000 0.508 362 V N 2.679 122.790 119.914 0.329 0.000 2.850 362 V HA 0.519 4.640 4.120 0.002 0.000 0.315 362 V C -2.030 174.173 176.094 0.182 0.000 1.064 362 V CA -1.887 60.537 62.300 0.206 0.000 0.979 362 V CB 1.598 33.428 31.823 0.012 0.000 1.039 362 V HN 0.464 nan 8.190 nan 0.000 0.452 363 P HA 0.052 nan 4.420 nan 0.000 0.225 363 P C 0.428 177.766 177.300 0.064 0.000 1.156 363 P CA 1.205 64.366 63.100 0.100 0.000 0.787 363 P CB 0.228 31.975 31.700 0.078 0.000 0.802 364 S N -2.625 113.102 115.700 0.045 0.000 2.615 364 S HA 0.364 4.836 4.470 0.002 0.000 0.269 364 S C 0.601 175.205 174.600 0.006 0.000 1.161 364 S CA -0.723 57.489 58.200 0.020 0.000 0.817 364 S CB 0.387 63.589 63.200 0.004 0.000 1.131 364 S HN -0.261 nan 8.310 nan 0.000 0.467 365 I N 1.327 121.898 120.570 0.003 0.000 2.163 365 I HA -0.053 4.118 4.170 0.002 0.000 0.243 365 I C 2.578 178.682 176.117 -0.022 0.000 1.085 365 I CA 1.845 63.141 61.300 -0.006 0.000 1.347 365 I CB -0.604 37.399 38.000 0.005 0.000 1.044 365 I HN 0.883 nan 8.210 nan 0.000 0.408 366 K N 1.433 121.824 120.400 -0.016 0.000 2.063 366 K HA -0.121 4.200 4.320 0.002 0.000 0.208 366 K C 2.069 178.647 176.600 -0.037 0.000 1.048 366 K CA 1.914 58.188 56.287 -0.020 0.000 0.928 366 K CB -0.594 31.902 32.500 -0.007 0.000 0.713 366 K HN 0.259 nan 8.250 nan 0.000 0.442 367 A N 0.191 122.992 122.820 -0.032 0.000 1.933 367 A HA -0.001 4.320 4.320 0.002 0.000 0.218 367 A C 2.462 179.982 177.584 -0.107 0.000 1.175 367 A CA 1.792 53.801 52.037 -0.046 0.000 0.628 367 A CB -1.403 17.590 19.000 -0.012 0.000 0.814 367 A HN 0.517 nan 8.150 nan 0.000 0.444 368 G N 0.008 108.745 108.800 -0.105 0.000 2.422 368 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 368 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 368 G C 1.383 176.186 174.900 -0.161 0.000 1.146 368 G CA 1.095 46.099 45.100 -0.160 0.000 0.769 368 G HN 0.527 nan 8.290 nan 0.000 0.547 369 N N 1.216 119.851 118.700 -0.108 0.000 2.166 369 N HA -0.067 4.674 4.740 0.002 0.000 0.186 369 N C 1.706 177.141 175.510 -0.125 0.000 1.019 369 N CA 1.230 54.221 53.050 -0.099 0.000 0.856 369 N CB -0.244 38.205 38.487 -0.062 0.000 0.993 369 N HN 0.244 nan 8.380 nan 0.000 0.426 370 D N 0.540 120.865 120.400 -0.125 0.000 2.123 370 D HA -0.034 4.607 4.640 0.002 0.000 0.200 370 D C 1.998 178.179 176.300 -0.198 0.000 0.976 370 D CA 0.425 54.345 54.000 -0.133 0.000 0.831 370 D CB -0.051 40.695 40.800 -0.091 0.000 0.974 370 D HN 0.144 nan 8.370 nan 0.000 0.469 371 I N 1.398 121.815 120.570 -0.256 0.000 2.202 371 I HA -0.157 4.014 4.170 0.002 0.000 0.242 371 I C 2.512 178.396 176.117 -0.389 0.000 1.091 371 I CA 0.640 61.709 61.300 -0.385 0.000 1.368 371 I CB -1.290 36.258 38.000 -0.752 0.000 1.058 371 I HN -0.127 nan 8.210 nan 0.000 0.410 372 A N 1.140 123.768 122.820 -0.321 0.000 1.908 372 A HA -0.268 4.053 4.320 0.002 0.000 0.218 372 A C 2.208 179.661 177.584 -0.218 0.000 1.181 372 A CA 2.118 54.008 52.037 -0.244 0.000 0.627 372 A CB -0.951 17.947 19.000 -0.169 0.000 0.818 372 A HN 0.507 nan 8.150 nan 0.000 0.445 373 N N -0.079 118.499 118.700 -0.204 0.000 2.120 373 N HA -0.181 4.560 4.740 0.002 0.000 0.188 373 N C 1.903 177.260 175.510 -0.254 0.000 1.024 373 N CA 1.761 54.698 53.050 -0.188 0.000 0.852 373 N CB -0.668 37.726 38.487 -0.155 0.000 1.003 373 N HN 0.518 nan 8.380 nan 0.000 0.424 374 C N 0.650 119.736 119.300 -0.358 0.000 2.446 374 C HA 0.067 4.529 4.460 0.002 0.000 0.277 374 C C 2.911 177.577 174.990 -0.540 0.000 1.275 374 C CA 0.237 58.923 59.018 -0.552 0.000 1.727 374 C CB -1.287 25.921 27.740 -0.887 0.000 2.010 374 C HN 0.469 nan 8.230 nan 0.000 0.486 375 L N 0.306 121.261 121.223 -0.446 0.000 2.046 375 L HA -0.123 4.218 4.340 0.002 0.000 0.208 375 L C 2.928 179.671 176.870 -0.213 0.000 1.077 375 L CA 1.687 56.322 54.840 -0.341 0.000 0.747 375 L CB -0.681 41.129 42.059 -0.415 0.000 0.896 375 L HN 0.301 nan 8.230 nan 0.000 0.432 376 R N -0.078 120.315 120.500 -0.177 0.000 2.148 376 R HA -0.143 4.198 4.340 0.002 0.000 0.227 376 R C 2.326 178.562 176.300 -0.106 0.000 1.103 376 R CA 0.729 56.767 56.100 -0.105 0.000 0.983 376 R CB -0.227 30.020 30.300 -0.088 0.000 0.874 376 R HN 0.213 nan 8.270 nan 0.000 0.451 377 K N 0.784 121.091 120.400 -0.155 0.000 2.147 377 K HA -0.066 4.255 4.320 0.002 0.000 0.205 377 K C 0.853 177.383 176.600 -0.117 0.000 1.049 377 K CA 1.465 57.666 56.287 -0.144 0.000 0.936 377 K CB 0.116 32.499 32.500 -0.196 0.000 0.722 377 K HN 0.058 nan 8.250 nan 0.000 0.446 378 S N -0.056 115.570 115.700 -0.123 0.000 2.671 378 S HA 0.173 4.644 4.470 0.002 0.000 0.220 378 S C 0.839 175.428 174.600 -0.019 0.000 0.951 378 S CA 0.403 58.565 58.200 -0.064 0.000 0.932 378 S CB 0.345 63.515 63.200 -0.050 0.000 0.777 378 S HN 0.575 nan 8.310 nan 0.000 0.508 379 G N 2.150 110.935 108.800 -0.025 0.000 2.160 379 G HA2 -0.240 3.721 3.960 0.002 0.000 0.251 379 G HA3 -0.240 3.721 3.960 0.002 0.000 0.251 379 G C -0.168 174.755 174.900 0.038 0.000 1.008 379 G CA -0.183 44.919 45.100 0.005 0.000 0.724 379 G HN 0.350 nan 8.290 nan 0.000 0.514 380 K N 0.230 120.654 120.400 0.040 0.000 2.205 380 K HA 0.361 4.682 4.320 0.002 0.000 0.279 380 K C 0.735 177.407 176.600 0.120 0.000 1.027 380 K CA -0.567 55.790 56.287 0.117 0.000 0.932 380 K CB 1.011 33.585 32.500 0.123 0.000 1.032 380 K HN 0.349 nan 8.250 nan 0.000 0.466 381 R N 1.282 121.893 120.500 0.185 0.000 2.210 381 R HA 0.188 4.529 4.340 0.002 0.000 0.338 381 R C -0.012 176.441 176.300 0.256 0.000 1.062 381 R CA -0.400 55.808 56.100 0.181 0.000 0.902 381 R CB 0.775 31.182 30.300 0.178 0.000 1.050 381 R HN 0.336 nan 8.270 nan 0.000 0.461 382 V N 4.689 124.701 119.914 0.163 0.000 2.555 382 V HA 0.574 4.696 4.120 0.002 0.000 0.302 382 V C -0.503 175.625 176.094 0.056 0.000 1.038 382 V CA -0.783 61.609 62.300 0.152 0.000 0.887 382 V CB 1.586 33.462 31.823 0.088 0.000 0.991 382 V HN 0.632 nan 8.190 nan 0.000 0.434 383 I N 5.496 126.063 120.570 -0.006 0.000 2.377 383 I HA 0.488 4.659 4.170 0.002 0.000 0.293 383 I C -0.067 175.985 176.117 -0.108 0.000 0.987 383 I CA -0.417 60.821 61.300 -0.103 0.000 1.185 383 I CB 1.840 39.689 38.000 -0.251 0.000 1.341 383 I HN 0.659 nan 8.210 nan 0.000 0.455 384 Q N 6.205 125.959 119.800 -0.075 0.000 2.271 384 Q HA 0.657 4.999 4.340 0.002 0.000 0.258 384 Q C -1.286 174.701 176.000 -0.021 0.000 0.936 384 Q CA -0.575 55.194 55.803 -0.058 0.000 0.909 384 Q CB 2.487 31.197 28.738 -0.047 0.000 1.253 384 Q HN 0.509 nan 8.270 nan 0.000 0.440 385 L N 1.743 122.975 121.223 0.015 0.000 2.365 385 L HA 0.682 5.023 4.340 0.002 0.000 0.273 385 L C -0.334 176.626 176.870 0.149 0.000 1.000 385 L CA -0.553 54.365 54.840 0.131 0.000 0.819 385 L CB 1.868 44.073 42.059 0.243 0.000 1.284 385 L HN 0.732 nan 8.230 nan 0.000 0.418 386 S N 1.375 117.193 115.700 0.197 0.000 2.671 386 S HA 0.502 4.974 4.470 0.002 0.000 0.277 386 S C 0.428 175.127 174.600 0.165 0.000 1.165 386 S CA -0.983 57.301 58.200 0.141 0.000 0.822 386 S CB 2.159 65.410 63.200 0.085 0.000 1.150 386 S HN 0.613 nan 8.310 nan 0.000 0.479 387 R N 0.603 121.152 120.500 0.083 0.000 2.094 387 R HA -0.053 4.288 4.340 0.002 0.000 0.239 387 R C 1.582 177.946 176.300 0.108 0.000 1.137 387 R CA 1.975 58.109 56.100 0.057 0.000 0.943 387 R CB -0.429 29.898 30.300 0.045 0.000 0.850 387 R HN 0.610 nan 8.270 nan 0.000 0.433 388 K N -0.792 119.665 120.400 0.095 0.000 2.366 388 K HA -0.024 4.297 4.320 0.002 0.000 0.198 388 K C 1.557 178.219 176.600 0.103 0.000 1.044 388 K CA 1.395 57.735 56.287 0.090 0.000 0.973 388 K CB 0.403 32.944 32.500 0.069 0.000 0.767 388 K HN 0.332 nan 8.250 nan 0.000 0.475 389 T N -2.816 111.813 114.554 0.124 0.000 3.054 389 T HA 0.106 4.457 4.350 0.002 0.000 0.255 389 T C 1.376 176.159 174.700 0.138 0.000 1.035 389 T CA -0.398 61.766 62.100 0.106 0.000 0.941 389 T CB -0.247 68.664 68.868 0.073 0.000 1.026 389 T HN -0.011 nan 8.240 nan 0.000 0.533 390 F N 2.903 122.870 119.950 0.029 0.000 2.126 390 F HA -0.014 4.514 4.527 0.001 0.000 0.299 390 F C 1.801 177.632 175.800 0.051 0.000 1.096 390 F CA 1.444 59.465 58.000 0.035 0.000 1.255 390 F CB -0.401 38.594 39.000 -0.008 0.000 0.997 390 F HN 0.155 nan 8.300 nan 0.000 0.479 391 D N -1.068 119.420 120.400 0.146 0.000 2.144 391 D HA -0.169 4.473 4.640 0.002 0.000 0.199 391 D C 2.243 178.544 176.300 0.002 0.000 0.984 391 D CA 2.076 56.115 54.000 0.064 0.000 0.834 391 D CB -0.047 40.801 40.800 0.081 0.000 0.955 391 D HN 0.418 nan 8.370 nan 0.000 0.465 392 T N -2.144 112.412 114.554 0.003 0.000 2.939 392 T HA 0.027 4.379 4.350 0.002 0.000 0.254 392 T C 1.674 176.341 174.700 -0.054 0.000 1.041 392 T CA 0.366 62.456 62.100 -0.017 0.000 1.142 392 T CB -0.062 68.807 68.868 0.001 0.000 0.874 392 T HN -0.041 nan 8.240 nan 0.000 0.452 393 E N 0.621 120.780 120.200 -0.068 0.000 2.076 393 E HA 0.031 4.382 4.350 0.002 0.000 0.190 393 E C 1.864 178.353 176.600 -0.185 0.000 0.979 393 E CA 0.716 57.053 56.400 -0.104 0.000 0.807 393 E CB -0.545 29.114 29.700 -0.069 0.000 0.761 393 E HN 0.646 nan 8.360 nan 0.000 0.454 394 Y N 2.116 122.152 120.300 -0.441 0.000 2.207 394 Y HA -0.134 4.417 4.550 0.001 0.000 0.287 394 Y C -0.869 174.825 175.900 -0.344 0.000 1.156 394 Y CA 1.667 59.427 58.100 -0.566 0.000 1.182 394 Y CB -1.083 36.674 38.460 -1.172 0.000 0.979 394 Y HN 0.072 nan 8.280 nan 0.000 0.521 395 P HA -0.190 nan 4.420 nan 0.000 0.217 395 P C 0.972 178.123 177.300 -0.248 0.000 1.148 395 P CA 2.323 65.273 63.100 -0.250 0.000 0.828 395 P CB -0.075 31.558 31.700 -0.112 0.000 0.783 396 K N -0.974 119.300 120.400 -0.210 0.000 2.283 396 K HA -0.065 4.256 4.320 0.002 0.000 0.202 396 K C 1.846 178.354 176.600 -0.153 0.000 1.048 396 K CA 1.710 57.913 56.287 -0.141 0.000 0.948 396 K CB -0.787 31.649 32.500 -0.107 0.000 0.742 396 K HN 0.304 nan 8.250 nan 0.000 0.458 397 T N -0.928 113.430 114.554 -0.327 0.000 3.098 397 T HA 0.005 4.357 4.350 0.002 0.000 0.266 397 T C 1.488 176.223 174.700 0.057 0.000 1.145 397 T CA 0.667 62.557 62.100 -0.351 0.000 1.092 397 T CB 0.106 68.640 68.868 -0.557 0.000 0.908 397 T HN -0.015 nan 8.240 nan 0.000 0.526 398 K N 0.243 120.592 120.400 -0.085 0.000 2.286 398 K HA 0.360 4.681 4.320 0.002 0.000 0.203 398 K C 1.462 178.081 176.600 0.031 0.000 1.078 398 K CA 0.226 56.502 56.287 -0.018 0.000 0.957 398 K CB -0.409 32.013 32.500 -0.130 0.000 1.018 398 K HN 0.284 nan 8.250 nan 0.000 0.484 399 L N 2.182 123.405 121.223 0.001 0.000 2.700 399 L HA 0.117 4.458 4.340 0.002 0.000 0.234 399 L C 0.221 177.113 176.870 0.036 0.000 1.156 399 L CA 0.264 55.111 54.840 0.011 0.000 0.946 399 L CB 0.048 42.099 42.059 -0.013 0.000 1.216 399 L HN 0.219 nan 8.230 nan 0.000 0.493 400 T N -5.090 109.516 114.554 0.086 0.000 2.888 400 T HA 0.454 4.805 4.350 0.002 0.000 0.288 400 T C -0.817 174.001 174.700 0.195 0.000 1.063 400 T CA -0.876 61.292 62.100 0.114 0.000 1.010 400 T CB 2.190 71.121 68.868 0.105 0.000 1.214 400 T HN -0.155 nan 8.240 nan 0.000 0.533 401 D N 0.595 121.087 120.400 0.152 0.000 2.350 401 D HA 0.503 5.144 4.640 0.002 0.000 0.245 401 D C -0.843 175.571 176.300 0.190 0.000 1.036 401 D CA -0.320 53.737 54.000 0.095 0.000 0.848 401 D CB 1.628 42.408 40.800 -0.034 0.000 1.307 401 D HN 0.668 nan 8.370 nan 0.000 0.469 402 W N 1.841 123.155 121.300 0.024 0.000 3.042 402 W HA 0.402 5.063 4.660 0.003 0.000 0.342 402 W C -0.792 175.760 176.519 0.055 0.000 1.240 402 W CA -0.643 56.730 57.345 0.047 0.000 1.166 402 W CB 0.400 29.888 29.460 0.047 0.000 1.469 402 W HN 0.185 nan 8.180 nan 0.000 0.579 403 D N -0.075 120.544 120.400 0.366 0.000 2.514 403 D HA 0.189 4.830 4.640 0.002 0.000 0.249 403 D C -0.468 175.984 176.300 0.253 0.000 1.036 403 D CA 0.850 54.976 54.000 0.211 0.000 0.911 403 D CB 1.113 42.121 40.800 0.347 0.000 1.145 403 D HN 0.029 nan 8.370 nan 0.000 0.495 404 F N 1.091 121.339 119.950 0.496 0.000 2.561 404 F HA 0.277 4.807 4.527 0.004 0.000 0.313 404 F C -0.288 175.649 175.800 0.228 0.000 1.126 404 F CA -1.323 56.919 58.000 0.403 0.000 0.918 404 F CB 2.346 41.500 39.000 0.257 0.000 1.199 404 F HN -0.354 nan 8.300 nan 0.000 0.444 405 V N 1.519 121.512 119.914 0.132 0.000 2.370 405 V HA 0.713 4.834 4.120 0.002 0.000 0.283 405 V C -0.794 175.245 176.094 -0.091 0.000 1.023 405 V CA -0.746 61.422 62.300 -0.221 0.000 0.857 405 V CB 1.088 32.497 31.823 -0.691 0.000 0.985 405 V HN 0.477 nan 8.190 nan 0.000 0.443 406 V N 4.877 124.741 119.914 -0.084 0.000 2.328 406 V HA 0.605 4.726 4.120 0.002 0.000 0.278 406 V C 0.433 176.447 176.094 -0.135 0.000 1.021 406 V CA 0.267 62.501 62.300 -0.110 0.000 0.838 406 V CB 1.089 32.805 31.823 -0.178 0.000 0.999 406 V HN 1.134 nan 8.190 nan 0.000 0.447 407 T N 3.189 117.638 114.554 -0.176 0.000 2.906 407 T HA 0.621 4.973 4.350 0.002 0.000 0.295 407 T C 0.191 174.873 174.700 -0.031 0.000 1.075 407 T CA -0.011 62.008 62.100 -0.135 0.000 1.005 407 T CB 1.869 70.593 68.868 -0.240 0.000 1.136 407 T HN 0.828 nan 8.240 nan 0.000 0.498 408 T N 0.515 115.111 114.554 0.070 0.000 2.771 408 T HA 0.250 4.601 4.350 0.002 0.000 0.290 408 T C 1.334 176.205 174.700 0.284 0.000 1.005 408 T CA 0.088 62.283 62.100 0.158 0.000 0.944 408 T CB 0.301 69.235 68.868 0.110 0.000 1.147 408 T HN 0.721 nan 8.240 nan 0.000 0.534 409 D N -0.180 120.394 120.400 0.289 0.000 2.315 409 D HA -0.171 4.470 4.640 0.002 0.000 0.211 409 D C 1.758 178.179 176.300 0.201 0.000 0.977 409 D CA 0.543 54.719 54.000 0.294 0.000 0.894 409 D CB -0.509 40.394 40.800 0.172 0.000 0.910 409 D HN 0.443 nan 8.370 nan 0.000 0.490 410 I N 1.112 121.729 120.570 0.078 0.000 2.399 410 I HA -0.229 3.942 4.170 0.002 0.000 0.254 410 I C 1.701 177.670 176.117 -0.247 0.000 1.146 410 I CA 0.984 62.175 61.300 -0.183 0.000 1.412 410 I CB -0.291 37.516 38.000 -0.322 0.000 1.076 410 I HN -0.147 nan 8.210 nan 0.000 0.432 411 S N 0.036 115.805 115.700 0.114 0.000 2.607 411 S HA -0.057 4.415 4.470 0.002 0.000 0.224 411 S C 1.588 176.418 174.600 0.384 0.000 0.969 411 S CA 0.476 58.869 58.200 0.322 0.000 0.927 411 S CB -0.393 63.096 63.200 0.481 0.000 0.772 411 S HN 0.577 nan 8.310 nan 0.000 0.533 412 E N 0.460 120.820 120.200 0.266 0.000 2.347 412 E HA 0.038 4.389 4.350 0.002 0.000 0.196 412 E C 0.024 176.698 176.600 0.123 0.000 1.008 412 E CA 0.561 57.051 56.400 0.151 0.000 0.852 412 E CB -0.071 29.664 29.700 0.059 0.000 0.783 412 E HN 0.326 nan 8.360 nan 0.000 0.505 413 M N 0.197 119.736 119.600 -0.101 0.000 3.512 413 M HA 0.225 4.706 4.480 0.002 0.000 0.231 413 M C 0.511 176.686 176.300 -0.208 0.000 1.345 413 M CA -0.017 55.116 55.300 -0.278 0.000 1.504 413 M CB 0.605 32.711 32.600 -0.823 0.000 1.074 413 M HN 0.139 nan 8.290 nan 0.000 0.615 414 G N 0.551 109.329 108.800 -0.036 0.000 2.155 414 G HA2 -0.200 3.761 3.960 0.002 0.000 0.257 414 G HA3 -0.200 3.761 3.960 0.002 0.000 0.257 414 G C 0.296 175.150 174.900 -0.076 0.000 0.983 414 G CA 0.152 45.226 45.100 -0.043 0.000 0.676 414 G HN 0.925 nan 8.290 nan 0.000 0.528 415 A N 0.272 123.055 122.820 -0.062 0.000 2.444 415 A HA 0.559 4.880 4.320 0.002 0.000 0.273 415 A C 0.432 177.902 177.584 -0.190 0.000 1.136 415 A CA -0.211 51.728 52.037 -0.162 0.000 0.799 415 A CB 0.190 19.217 19.000 0.045 0.000 1.081 415 A HN 0.346 nan 8.150 nan 0.000 0.509 416 N N 1.851 120.431 118.700 -0.201 0.000 2.426 416 N HA 0.562 5.303 4.740 0.002 0.000 0.275 416 N C -1.412 173.875 175.510 -0.372 0.000 1.019 416 N CA 0.325 53.293 53.050 -0.137 0.000 0.941 416 N CB 1.072 39.562 38.487 0.005 0.000 1.123 416 N HN 0.475 nan 8.380 nan 0.000 0.486 417 F N 0.125 120.220 119.950 0.242 0.000 2.540 417 F HA 0.381 4.908 4.527 0.001 0.000 0.317 417 F C 1.081 177.027 175.800 0.244 0.000 1.104 417 F CA -0.988 57.175 58.000 0.271 0.000 0.913 417 F CB 1.797 40.988 39.000 0.319 0.000 1.170 417 F HN 0.160 nan 8.300 nan 0.000 0.450 418 R N 2.296 123.043 120.500 0.412 0.000 3.701 418 R HA 0.656 4.998 4.340 0.002 0.000 0.210 418 R C -0.909 175.501 176.300 0.184 0.000 1.598 418 R CA -0.034 56.204 56.100 0.229 0.000 1.427 418 R CB -0.418 29.959 30.300 0.128 0.000 1.339 418 R HN 0.771 nan 8.270 nan 0.000 0.720 419 A N 0.074 123.041 122.820 0.246 0.000 2.469 419 A HA 0.615 4.936 4.320 0.002 0.000 0.299 419 A C 0.585 178.270 177.584 0.169 0.000 1.098 419 A CA -0.606 51.546 52.037 0.191 0.000 0.737 419 A CB 1.769 20.962 19.000 0.322 0.000 1.312 419 A HN 0.534 nan 8.150 nan 0.000 0.414 420 G N -0.674 108.228 108.800 0.170 0.000 2.939 420 G HA2 0.377 4.339 3.960 0.002 0.000 0.216 420 G HA3 0.377 4.339 3.960 0.002 0.000 0.216 420 G C 0.525 175.549 174.900 0.207 0.000 1.125 420 G CA 0.131 45.357 45.100 0.210 0.000 0.766 420 G HN 0.720 nan 8.290 nan 0.000 0.541 421 R N -0.032 120.550 120.500 0.137 0.000 2.604 421 R HA 0.549 4.890 4.340 0.002 0.000 0.281 421 R C -1.887 174.450 176.300 0.061 0.000 1.020 421 R CA -0.380 55.714 56.100 -0.009 0.000 0.899 421 R CB 2.384 32.426 30.300 -0.430 0.000 1.205 421 R HN -0.083 nan 8.270 nan 0.000 0.450 422 V N 6.040 126.035 119.914 0.134 0.000 2.398 422 V HA 0.429 4.551 4.120 0.002 0.000 0.286 422 V C 0.086 176.229 176.094 0.082 0.000 1.026 422 V CA -0.617 61.814 62.300 0.217 0.000 0.868 422 V CB 1.663 33.751 31.823 0.440 0.000 0.982 422 V HN 0.657 nan 8.190 nan 0.000 0.443 423 I N 4.270 124.851 120.570 0.018 0.000 2.312 423 I HA 0.373 4.544 4.170 0.002 0.000 0.290 423 I C -0.606 175.452 176.117 -0.098 0.000 1.008 423 I CA 0.005 61.166 61.300 -0.232 0.000 1.226 423 I CB 1.311 38.884 38.000 -0.712 0.000 1.371 423 I HN 0.565 nan 8.210 nan 0.000 0.468 424 D N 9.121 129.460 120.400 -0.101 0.000 2.375 424 D HA 0.273 4.915 4.640 0.002 0.000 0.259 424 D C -1.915 174.416 176.300 0.051 0.000 1.235 424 D CA -2.008 52.038 54.000 0.077 0.000 0.924 424 D CB 1.638 42.546 40.800 0.180 0.000 1.143 424 D HN 0.153 nan 8.370 nan 0.000 0.529 425 P HA -0.043 nan 4.420 nan 0.000 0.239 425 P C -0.165 177.212 177.300 0.128 0.000 1.184 425 P CA 0.108 63.271 63.100 0.106 0.000 0.760 425 P CB 0.070 31.867 31.700 0.162 0.000 0.884 426 R N -1.152 119.430 120.500 0.137 0.000 3.264 426 R HA -0.162 4.179 4.340 0.002 0.000 0.251 426 R C -0.117 176.240 176.300 0.095 0.000 0.971 426 R CA 0.468 56.632 56.100 0.106 0.000 0.658 426 R CB -1.698 28.670 30.300 0.113 0.000 1.095 426 R HN 0.200 nan 8.270 nan 0.000 0.443 427 R N -0.071 120.496 120.500 0.112 0.000 2.673 427 R HA 0.717 5.058 4.340 0.002 0.000 0.281 427 R C -1.015 175.345 176.300 0.100 0.000 0.991 427 R CA -0.014 56.146 56.100 0.100 0.000 0.896 427 R CB 1.456 31.824 30.300 0.113 0.000 1.201 427 R HN 0.399 nan 8.270 nan 0.000 0.457 428 C N 1.210 120.553 119.300 0.071 0.000 3.288 428 C HA 0.627 5.088 4.460 0.002 0.000 0.318 428 C C -0.966 174.038 174.990 0.023 0.000 1.356 428 C CA -1.301 57.754 59.018 0.061 0.000 1.359 428 C CB 0.544 28.324 27.740 0.067 0.000 1.688 428 C HN 0.682 nan 8.230 nan 0.000 0.467 429 L N 1.924 123.147 121.223 0.001 0.000 2.357 429 L HA 0.562 4.904 4.340 0.002 0.000 0.273 429 L C 0.143 176.945 176.870 -0.114 0.000 1.080 429 L CA -0.070 54.739 54.840 -0.052 0.000 0.803 429 L CB 1.210 43.234 42.059 -0.058 0.000 1.174 429 L HN 0.853 nan 8.230 nan 0.000 0.443 430 K N 5.122 125.409 120.400 -0.190 0.000 2.450 430 K HA 0.436 4.757 4.320 0.002 0.000 0.257 430 K C -2.592 173.742 176.600 -0.444 0.000 0.953 430 K CA -1.748 54.303 56.287 -0.394 0.000 0.844 430 K CB 1.919 34.222 32.500 -0.328 0.000 1.103 430 K HN 0.164 nan 8.250 nan 0.000 0.429 431 P HA 0.047 nan 4.420 nan 0.000 0.271 431 P C -0.869 176.179 177.300 -0.421 0.000 1.220 431 P CA -0.332 62.514 63.100 -0.423 0.000 0.768 431 P CB 1.146 32.633 31.700 -0.357 0.000 0.848 432 V N 5.243 124.975 119.914 -0.303 0.000 2.638 432 V HA 0.323 4.444 4.120 0.002 0.000 0.306 432 V C 0.444 176.380 176.094 -0.263 0.000 1.052 432 V CA -0.733 61.426 62.300 -0.235 0.000 0.885 432 V CB 2.105 33.826 31.823 -0.170 0.000 0.999 432 V HN 0.375 nan 8.190 nan 0.000 0.424 433 I N 5.234 125.657 120.570 -0.243 0.000 2.363 433 I HA 0.204 4.376 4.170 0.002 0.000 0.292 433 I C -0.488 175.538 176.117 -0.151 0.000 1.075 433 I CA -0.210 60.906 61.300 -0.306 0.000 1.333 433 I CB 0.769 38.619 38.000 -0.250 0.000 1.415 433 I HN 0.330 nan 8.210 nan 0.000 0.502 434 L N 6.486 127.619 121.223 -0.150 0.000 2.305 434 L HA 0.247 4.589 4.340 0.002 0.000 0.281 434 L C 1.269 178.147 176.870 0.013 0.000 1.085 434 L CA 0.481 55.289 54.840 -0.053 0.000 0.813 434 L CB 1.341 43.370 42.059 -0.049 0.000 1.157 434 L HN 0.702 nan 8.230 nan 0.000 0.436 435 T N -2.996 111.582 114.554 0.040 0.000 3.040 435 T HA 0.107 4.458 4.350 0.002 0.000 0.266 435 T C 0.525 175.264 174.700 0.065 0.000 1.005 435 T CA -0.357 61.789 62.100 0.076 0.000 0.906 435 T CB -0.120 68.796 68.868 0.080 0.000 1.082 435 T HN 0.386 nan 8.240 nan 0.000 0.531 436 D N 2.445 122.872 120.400 0.045 0.000 2.429 436 D HA 0.392 5.034 4.640 0.002 0.000 0.253 436 D C 1.283 177.612 176.300 0.049 0.000 1.294 436 D CA 1.722 55.745 54.000 0.040 0.000 1.063 436 D CB -0.419 40.397 40.800 0.026 0.000 1.096 436 D HN 0.641 nan 8.370 nan 0.000 0.516 437 G N 4.675 113.510 108.800 0.057 0.000 2.496 437 G HA2 -0.226 3.735 3.960 0.002 0.000 0.243 437 G HA3 -0.226 3.735 3.960 0.002 0.000 0.243 437 G C -2.207 172.747 174.900 0.090 0.000 1.176 437 G CA -0.355 44.783 45.100 0.063 0.000 0.940 437 G HN 0.534 nan 8.290 nan 0.000 0.573 438 P HA 0.353 nan 4.420 nan 0.000 0.271 438 P C -0.440 176.973 177.300 0.188 0.000 1.216 438 P CA 0.130 63.312 63.100 0.138 0.000 0.771 438 P CB 1.094 32.859 31.700 0.109 0.000 0.864 439 E N 3.077 123.451 120.200 0.289 0.000 2.257 439 E HA 0.121 4.472 4.350 0.002 0.000 0.278 439 E C 0.250 177.131 176.600 0.469 0.000 1.049 439 E CA -0.393 56.232 56.400 0.375 0.000 0.876 439 E CB 0.407 30.417 29.700 0.517 0.000 1.035 439 E HN 0.387 nan 8.360 nan 0.000 0.419 440 R N 1.158 121.728 120.500 0.117 0.000 2.799 440 R HA 0.575 4.916 4.340 0.002 0.000 0.270 440 R C -1.559 174.394 176.300 -0.580 0.000 1.010 440 R CA -0.939 55.090 56.100 -0.118 0.000 0.916 440 R CB 1.164 31.492 30.300 0.046 0.000 1.228 440 R HN 0.208 nan 8.270 nan 0.000 0.469 441 V N 2.843 122.342 119.914 -0.690 0.000 2.384 441 V HA 0.415 4.536 4.120 0.002 0.000 0.287 441 V C 0.215 176.130 176.094 -0.298 0.000 1.020 441 V CA -0.671 61.271 62.300 -0.597 0.000 0.850 441 V CB 1.188 32.592 31.823 -0.697 0.000 0.987 441 V HN 0.687 nan 8.190 nan 0.000 0.436 442 I N 2.793 123.216 120.570 -0.244 0.000 2.750 442 I HA 0.611 4.782 4.170 0.002 0.000 0.308 442 I C -0.913 175.087 176.117 -0.196 0.000 1.016 442 I CA -0.953 60.245 61.300 -0.171 0.000 1.098 442 I CB 1.577 39.513 38.000 -0.108 0.000 1.279 442 I HN 0.199 nan 8.210 nan 0.000 0.454 443 L N 4.251 125.370 121.223 -0.174 0.000 2.268 443 L HA 0.541 4.882 4.340 0.002 0.000 0.289 443 L C 0.517 177.313 176.870 -0.123 0.000 1.064 443 L CA -0.115 54.625 54.840 -0.167 0.000 0.824 443 L CB 0.255 42.222 42.059 -0.154 0.000 1.202 443 L HN 0.895 nan 8.230 nan 0.000 0.433 444 A N 2.656 125.396 122.820 -0.134 0.000 2.316 444 A HA 0.811 5.132 4.320 0.002 0.000 0.284 444 A C 0.721 178.262 177.584 -0.072 0.000 1.115 444 A CA 0.574 52.555 52.037 -0.094 0.000 0.812 444 A CB 0.860 19.801 19.000 -0.098 0.000 1.064 444 A HN 1.017 nan 8.150 nan 0.000 0.489 445 G N 1.192 109.968 108.800 -0.040 0.000 2.378 445 G HA2 0.097 4.059 3.960 0.002 0.000 0.198 445 G HA3 0.097 4.059 3.960 0.002 0.000 0.198 445 G C -2.877 172.019 174.900 -0.006 0.000 1.223 445 G CA -0.384 44.704 45.100 -0.019 0.000 1.088 445 G HN 0.873 nan 8.290 nan 0.000 0.530 446 P HA 0.545 nan 4.420 nan 0.000 0.268 446 P C -0.083 177.229 177.300 0.021 0.000 1.205 446 P CA 0.165 63.275 63.100 0.017 0.000 0.771 446 P CB 0.457 32.180 31.700 0.038 0.000 0.858 447 I N -0.398 120.185 120.570 0.020 0.000 3.108 447 I HA 0.700 4.871 4.170 0.002 0.000 0.312 447 I C -2.849 173.292 176.117 0.040 0.000 1.095 447 I CA -3.523 57.792 61.300 0.026 0.000 1.000 447 I CB 1.122 39.130 38.000 0.013 0.000 1.229 447 I HN 0.061 nan 8.210 nan 0.000 0.454 448 P HA 0.161 nan 4.420 nan 0.000 0.268 448 P C -0.334 176.994 177.300 0.046 0.000 1.205 448 P CA -0.292 62.837 63.100 0.049 0.000 0.771 448 P CB 0.579 32.307 31.700 0.047 0.000 0.858 449 V N 0.648 120.587 119.914 0.042 0.000 3.051 449 V HA 0.318 4.439 4.120 0.002 0.000 0.306 449 V C 0.603 176.709 176.094 0.020 0.000 1.083 449 V CA -0.368 61.952 62.300 0.032 0.000 1.104 449 V CB -0.240 31.589 31.823 0.009 0.000 1.027 449 V HN 0.705 nan 8.190 nan 0.000 0.483 450 T N 0.446 115.017 114.554 0.027 0.000 2.855 450 T HA 0.241 4.592 4.350 0.002 0.000 0.314 450 T C -1.563 173.116 174.700 -0.036 0.000 1.077 450 T CA -0.446 61.664 62.100 0.017 0.000 1.095 450 T CB 0.469 69.365 68.868 0.047 0.000 0.987 450 T HN 0.655 nan 8.240 nan 0.000 0.546 451 P HA -0.055 nan 4.420 nan 0.000 0.216 451 P C 1.712 178.932 177.300 -0.134 0.000 1.150 451 P CA 1.559 64.592 63.100 -0.111 0.000 0.837 451 P CB -0.346 31.301 31.700 -0.087 0.000 0.786 452 A N -0.619 122.152 122.820 -0.081 0.000 1.883 452 A HA -0.207 4.115 4.320 0.002 0.000 0.217 452 A C 2.379 179.886 177.584 -0.128 0.000 1.186 452 A CA 2.333 54.317 52.037 -0.089 0.000 0.624 452 A CB -1.579 17.412 19.000 -0.014 0.000 0.822 452 A HN 0.133 nan 8.150 nan 0.000 0.444 453 S N -0.164 115.483 115.700 -0.089 0.000 2.356 453 S HA -0.072 4.399 4.470 0.002 0.000 0.223 453 S C 2.358 176.832 174.600 -0.210 0.000 1.032 453 S CA 1.296 59.426 58.200 -0.116 0.000 1.005 453 S CB -0.593 62.572 63.200 -0.059 0.000 0.867 453 S HN 0.835 nan 8.310 nan 0.000 0.449 454 A N 1.658 124.356 122.820 -0.204 0.000 1.917 454 A HA -0.028 4.294 4.320 0.002 0.000 0.219 454 A C 2.361 179.712 177.584 -0.388 0.000 1.182 454 A CA 1.949 53.831 52.037 -0.258 0.000 0.633 454 A CB -1.165 17.674 19.000 -0.268 0.000 0.819 454 A HN 0.539 nan 8.150 nan 0.000 0.448 455 A N -1.429 121.168 122.820 -0.372 0.000 1.902 455 A HA -0.170 4.151 4.320 0.002 0.000 0.217 455 A C 2.120 179.517 177.584 -0.312 0.000 1.181 455 A CA 1.627 53.440 52.037 -0.373 0.000 0.623 455 A CB -0.416 18.415 19.000 -0.281 0.000 0.818 455 A HN 0.512 nan 8.150 nan 0.000 0.443 456 Q N -0.463 119.168 119.800 -0.282 0.000 2.172 456 Q HA -0.059 4.283 4.340 0.002 0.000 0.200 456 Q C 2.216 178.096 176.000 -0.200 0.000 0.964 456 Q CA 1.049 56.711 55.803 -0.235 0.000 0.855 456 Q CB -0.234 28.354 28.738 -0.250 0.000 0.918 456 Q HN 0.695 nan 8.270 nan 0.000 0.444 457 R N 0.285 120.575 120.500 -0.350 0.000 2.055 457 R HA -0.034 4.307 4.340 0.002 0.000 0.228 457 R C 2.397 178.617 176.300 -0.135 0.000 1.143 457 R CA 1.055 56.852 56.100 -0.504 0.000 0.945 457 R CB -0.298 29.492 30.300 -0.850 0.000 0.841 457 R HN 0.102 nan 8.270 nan 0.000 0.429 458 R N 0.489 120.781 120.500 -0.346 0.000 2.119 458 R HA -0.151 4.191 4.340 0.002 0.000 0.246 458 R C 2.082 178.269 176.300 -0.189 0.000 1.146 458 R CA 1.894 57.650 56.100 -0.574 0.000 0.962 458 R CB -0.600 28.973 30.300 -1.211 0.000 0.863 458 R HN 0.357 nan 8.270 nan 0.000 0.442 459 G N 0.160 108.871 108.800 -0.148 0.000 2.625 459 G HA2 -0.192 3.770 3.960 0.002 0.000 0.214 459 G HA3 -0.192 3.770 3.960 0.002 0.000 0.214 459 G C 1.113 176.062 174.900 0.082 0.000 1.132 459 G CA -0.061 45.018 45.100 -0.036 0.000 0.782 459 G HN 0.199 nan 8.290 nan 0.000 0.538 460 R N 0.099 120.702 120.500 0.172 0.000 2.127 460 R HA -0.024 4.317 4.340 0.002 0.000 0.238 460 R C 1.186 177.644 176.300 0.262 0.000 1.134 460 R CA 0.639 56.922 56.100 0.305 0.000 0.975 460 R CB -0.739 29.843 30.300 0.470 0.000 0.865 460 R HN 0.617 nan 8.270 nan 0.000 0.447 461 I N -5.292 115.398 120.570 0.200 0.000 3.133 461 I HA 0.656 4.827 4.170 0.002 0.000 0.311 461 I C 1.118 177.310 176.117 0.124 0.000 1.072 461 I CA -0.583 60.824 61.300 0.177 0.000 1.015 461 I CB 1.201 39.315 38.000 0.190 0.000 1.233 461 I HN 0.158 nan 8.210 nan 0.000 0.473 462 G N 1.162 110.031 108.800 0.114 0.000 2.148 462 G HA2 -0.283 3.679 3.960 0.002 0.000 0.254 462 G HA3 -0.283 3.679 3.960 0.002 0.000 0.254 462 G C 0.938 175.889 174.900 0.085 0.000 0.981 462 G CA 0.613 45.765 45.100 0.087 0.000 0.670 462 G HN 0.757 nan 8.290 nan 0.000 0.528 463 R N -0.364 120.196 120.500 0.100 0.000 2.276 463 R HA 0.111 4.453 4.340 0.002 0.000 0.196 463 R C 0.890 177.239 176.300 0.083 0.000 0.961 463 R CA 0.538 56.697 56.100 0.098 0.000 1.024 463 R CB 0.217 30.580 30.300 0.105 0.000 0.940 463 R HN 0.464 nan 8.270 nan 0.000 0.480 464 N N 1.280 120.027 118.700 0.078 0.000 2.501 464 N HA 0.134 4.875 4.740 0.002 0.000 0.245 464 N C -2.126 173.416 175.510 0.053 0.000 0.974 464 N CA -2.057 51.031 53.050 0.064 0.000 0.941 464 N CB 1.480 40.006 38.487 0.066 0.000 1.122 464 N HN -0.250 nan 8.380 nan 0.000 0.507 465 P HA -0.123 nan 4.420 nan 0.000 0.219 465 P C 0.556 177.875 177.300 0.033 0.000 1.146 465 P CA 0.841 63.964 63.100 0.037 0.000 0.808 465 P CB 0.237 31.956 31.700 0.032 0.000 0.779 466 A N -1.470 121.370 122.820 0.033 0.000 2.206 466 A HA -0.055 4.266 4.320 0.002 0.000 0.211 466 A C 1.251 178.852 177.584 0.029 0.000 1.158 466 A CA 0.619 52.673 52.037 0.028 0.000 0.761 466 A CB -0.715 18.300 19.000 0.025 0.000 0.801 466 A HN 0.188 nan 8.150 nan 0.000 0.473 467 Q N -0.124 119.697 119.800 0.036 0.000 2.401 467 Q HA 0.321 4.663 4.340 0.002 0.000 0.260 467 Q C -0.322 175.706 176.000 0.047 0.000 1.034 467 Q CA -0.159 55.668 55.803 0.040 0.000 0.737 467 Q CB 0.942 29.709 28.738 0.048 0.000 1.227 467 Q HN 0.512 nan 8.270 nan 0.000 0.488 468 E N 1.829 122.054 120.200 0.041 0.000 2.476 468 E HA -0.014 4.338 4.350 0.002 0.000 0.199 468 E C -0.565 176.063 176.600 0.047 0.000 1.021 468 E CA 0.390 56.814 56.400 0.039 0.000 0.907 468 E CB 0.566 30.283 29.700 0.028 0.000 0.974 468 E HN 0.614 nan 8.360 nan 0.000 0.489 469 D N 0.049 120.484 120.400 0.059 0.000 2.772 469 D HA 0.082 4.723 4.640 0.002 0.000 0.272 469 D C -0.420 175.943 176.300 0.105 0.000 1.314 469 D CA -0.479 53.565 54.000 0.073 0.000 0.835 469 D CB 0.178 41.018 40.800 0.066 0.000 1.080 469 D HN -0.245 nan 8.370 nan 0.000 0.482 470 D N 1.194 121.657 120.400 0.106 0.000 2.400 470 D HA 0.118 4.760 4.640 0.002 0.000 0.238 470 D C 0.249 176.625 176.300 0.127 0.000 1.157 470 D CA 0.370 54.448 54.000 0.131 0.000 0.889 470 D CB 0.716 41.592 40.800 0.126 0.000 1.199 470 D HN 0.263 nan 8.370 nan 0.000 0.436 471 Q N 0.438 120.314 119.800 0.126 0.000 2.365 471 Q HA 0.371 4.712 4.340 0.002 0.000 0.269 471 Q C -1.204 174.905 176.000 0.182 0.000 1.061 471 Q CA -0.920 54.947 55.803 0.107 0.000 0.816 471 Q CB 2.403 31.146 28.738 0.007 0.000 1.325 471 Q HN 0.460 nan 8.270 nan 0.000 0.446 472 Y N 1.932 122.279 120.300 0.078 0.000 2.464 472 Y HA 0.410 4.961 4.550 0.001 0.000 0.326 472 Y C -1.382 174.625 175.900 0.179 0.000 0.969 472 Y CA -0.824 57.352 58.100 0.127 0.000 1.270 472 Y CB 0.801 39.353 38.460 0.154 0.000 1.103 472 Y HN 0.373 nan 8.280 nan 0.000 0.491 473 V N 8.699 128.464 119.914 -0.249 0.000 2.383 473 V HA 0.419 4.540 4.120 0.002 0.000 0.275 473 V C -0.427 175.405 176.094 -0.436 0.000 1.036 473 V CA -0.444 61.657 62.300 -0.332 0.000 0.889 473 V CB -0.065 31.575 31.823 -0.304 0.000 0.985 473 V HN 0.626 nan 8.190 nan 0.000 0.459 474 F N 2.300 121.927 119.950 -0.538 0.000 2.643 474 F HA 0.904 5.431 4.527 0.001 0.000 0.314 474 F C -0.515 175.163 175.800 -0.203 0.000 1.096 474 F CA -1.055 56.679 58.000 -0.442 0.000 0.953 474 F CB 2.066 40.739 39.000 -0.544 0.000 1.345 474 F HN 0.314 nan 8.300 nan 0.000 0.468 475 S N 0.809 116.502 115.700 -0.012 0.000 2.548 475 S HA 0.744 5.216 4.470 0.002 0.000 0.276 475 S C -0.456 174.229 174.600 0.142 0.000 1.129 475 S CA 0.217 58.388 58.200 -0.048 0.000 0.931 475 S CB 0.916 64.089 63.200 -0.045 0.000 1.068 475 S HN 2.306 nan 8.310 nan 0.000 0.480 476 G N 3.516 112.395 108.800 0.131 0.000 2.758 476 G HA2 -0.097 3.864 3.960 0.002 0.000 0.686 476 G HA3 -0.097 3.864 3.960 0.002 0.000 0.686 476 G C -1.270 173.755 174.900 0.208 0.000 1.389 476 G CA -0.586 44.602 45.100 0.146 0.000 0.845 476 G HN 0.702 nan 8.290 nan 0.000 0.572 477 D N 1.317 121.801 120.400 0.140 0.000 2.264 477 D HA 0.569 5.210 4.640 0.002 0.000 0.249 477 D C -1.250 175.092 176.300 0.069 0.000 1.070 477 D CA -0.534 53.535 54.000 0.114 0.000 0.912 477 D CB 1.452 42.306 40.800 0.090 0.000 1.193 477 D HN 0.315 nan 8.370 nan 0.000 0.427 478 P HA 0.267 nan 4.420 nan 0.000 0.276 478 P C -0.837 176.473 177.300 0.017 0.000 1.261 478 P CA -0.657 62.446 63.100 0.005 0.000 0.800 478 P CB 0.965 32.635 31.700 -0.050 0.000 1.066 479 L N 0.714 121.948 121.223 0.020 0.000 2.376 479 L HA 0.316 4.658 4.340 0.002 0.000 0.275 479 L C 1.185 178.073 176.870 0.029 0.000 0.987 479 L CA -0.330 54.526 54.840 0.027 0.000 0.828 479 L CB 1.337 43.418 42.059 0.036 0.000 1.249 479 L HN 0.243 nan 8.230 nan 0.000 0.409 480 K N 2.290 122.704 120.400 0.022 0.000 1.973 480 K HA -0.081 4.240 4.320 0.002 0.000 0.210 480 K C 0.428 177.051 176.600 0.037 0.000 1.045 480 K CA 1.291 57.590 56.287 0.021 0.000 0.937 480 K CB -0.138 32.366 32.500 0.007 0.000 0.721 480 K HN 0.661 nan 8.250 nan 0.000 0.438 481 N N 2.108 120.827 118.700 0.032 0.000 2.417 481 N HA -0.088 4.653 4.740 0.002 0.000 0.272 481 N C -1.033 174.524 175.510 0.077 0.000 1.304 481 N CA 0.030 53.102 53.050 0.037 0.000 0.906 481 N CB 0.362 38.864 38.487 0.025 0.000 1.135 481 N HN 0.171 nan 8.380 nan 0.000 0.483 482 D N 2.485 122.954 120.400 0.116 0.000 2.908 482 D HA 0.031 4.672 4.640 0.002 0.000 0.361 482 D C 0.140 176.613 176.300 0.289 0.000 1.416 482 D CA -0.231 53.903 54.000 0.224 0.000 0.796 482 D CB 0.042 41.037 40.800 0.324 0.000 1.185 482 D HN 0.419 nan 8.370 nan 0.000 0.451 483 E N 1.018 121.301 120.200 0.138 0.000 2.204 483 E HA -0.149 4.202 4.350 0.002 0.000 0.195 483 E C 0.895 177.611 176.600 0.193 0.000 0.990 483 E CA 1.116 57.573 56.400 0.096 0.000 0.821 483 E CB -0.024 29.687 29.700 0.018 0.000 0.750 483 E HN 0.571 nan 8.360 nan 0.000 0.477 484 D N -0.309 120.192 120.400 0.168 0.000 2.336 484 D HA -0.096 4.545 4.640 0.002 0.000 0.229 484 D C 0.284 176.667 176.300 0.139 0.000 1.061 484 D CA -0.132 53.943 54.000 0.125 0.000 0.875 484 D CB -0.971 39.859 40.800 0.051 0.000 0.904 484 D HN 0.196 nan 8.370 nan 0.000 0.525 485 H N -0.074 119.096 119.070 0.166 0.000 2.848 485 H HA 0.395 4.952 4.556 0.002 0.000 0.317 485 H C 1.372 176.678 175.328 -0.037 0.000 1.046 485 H CA 0.090 56.148 56.048 0.018 0.000 1.470 485 H CB 1.494 31.251 29.762 -0.009 0.000 1.483 485 H HN 0.038 nan 8.280 nan 0.000 0.548 486 A N 4.097 126.914 122.820 -0.005 0.000 2.024 486 A HA -0.204 4.118 4.320 0.002 0.000 0.220 486 A C 1.831 179.484 177.584 0.116 0.000 1.164 486 A CA 1.506 53.555 52.037 0.020 0.000 0.643 486 A CB -0.664 18.273 19.000 -0.105 0.000 0.806 486 A HN 0.992 nan 8.150 nan 0.000 0.451 487 H N -2.385 116.662 119.070 -0.038 0.000 2.421 487 H HA -0.205 4.352 4.556 0.002 0.000 0.298 487 H C 1.883 176.979 175.328 -0.387 0.000 1.087 487 H CA 1.322 57.156 56.048 -0.357 0.000 1.330 487 H CB -0.065 29.277 29.762 -0.700 0.000 1.388 487 H HN 0.828 nan 8.280 nan 0.000 0.526 488 W N 0.129 121.503 121.300 0.123 0.000 2.407 488 W HA -0.150 4.511 4.660 0.001 0.000 0.305 488 W C 2.951 179.501 176.519 0.052 0.000 1.196 488 W CA 1.182 58.563 57.345 0.060 0.000 1.311 488 W CB -0.612 28.880 29.460 0.053 0.000 1.135 488 W HN 0.079 nan 8.180 nan 0.000 0.514 489 T N -0.788 113.915 114.554 0.248 0.000 2.857 489 T HA -0.138 4.213 4.350 0.002 0.000 0.266 489 T C 1.485 176.142 174.700 -0.071 0.000 1.048 489 T CA 1.604 63.786 62.100 0.136 0.000 1.139 489 T CB -0.303 68.650 68.868 0.142 0.000 0.874 489 T HN 0.195 nan 8.240 nan 0.000 0.455 490 E N 1.022 121.187 120.200 -0.058 0.000 2.077 490 E HA -0.039 4.312 4.350 0.002 0.000 0.193 490 E C 2.632 179.183 176.600 -0.083 0.000 0.989 490 E CA 1.053 57.388 56.400 -0.108 0.000 0.800 490 E CB -0.391 29.277 29.700 -0.053 0.000 0.746 490 E HN 0.713 nan 8.360 nan 0.000 0.452 491 A N 1.652 124.452 122.820 -0.033 0.000 1.940 491 A HA -0.239 4.082 4.320 0.002 0.000 0.219 491 A C 1.935 179.551 177.584 0.052 0.000 1.176 491 A CA 1.478 53.519 52.037 0.007 0.000 0.631 491 A CB -0.282 18.763 19.000 0.075 0.000 0.814 491 A HN 0.061 nan 8.150 nan 0.000 0.446 492 K N -1.031 119.419 120.400 0.083 0.000 2.217 492 K HA 0.036 4.357 4.320 0.002 0.000 0.202 492 K C 1.974 178.647 176.600 0.120 0.000 1.051 492 K CA 1.188 57.565 56.287 0.150 0.000 0.952 492 K CB -0.234 32.432 32.500 0.277 0.000 0.736 492 K HN 0.547 nan 8.250 nan 0.000 0.453 493 M N 0.350 119.870 119.600 -0.133 0.000 2.159 493 M HA -0.169 4.312 4.480 0.002 0.000 0.263 493 M C 1.824 178.171 176.300 0.079 0.000 1.063 493 M CA 1.226 56.372 55.300 -0.257 0.000 1.110 493 M CB -0.227 32.043 32.600 -0.550 0.000 1.374 493 M HN 0.039 nan 8.290 nan 0.000 0.411 494 L N -0.055 121.238 121.223 0.116 0.000 2.005 494 L HA -0.142 4.200 4.340 0.002 0.000 0.207 494 L C 2.296 179.232 176.870 0.110 0.000 1.072 494 L CA 1.607 56.532 54.840 0.142 0.000 0.744 494 L CB -1.315 40.759 42.059 0.025 0.000 0.895 494 L HN 0.216 nan 8.230 nan 0.000 0.433 495 L N -0.201 121.072 121.223 0.084 0.000 2.013 495 L HA -0.246 4.095 4.340 0.002 0.000 0.212 495 L C 2.123 179.035 176.870 0.070 0.000 1.073 495 L CA 1.694 56.585 54.840 0.085 0.000 0.753 495 L CB -1.205 40.913 42.059 0.099 0.000 0.890 495 L HN 0.298 nan 8.230 nan 0.000 0.432 496 D N -0.795 119.653 120.400 0.080 0.000 2.309 496 D HA -0.128 4.513 4.640 0.002 0.000 0.212 496 D C 1.435 177.736 176.300 0.002 0.000 0.968 496 D CA 0.735 54.756 54.000 0.036 0.000 0.882 496 D CB -0.133 40.723 40.800 0.093 0.000 0.918 496 D HN 0.381 nan 8.370 nan 0.000 0.503 497 N N -0.179 118.578 118.700 0.095 0.000 2.187 497 N HA 0.129 4.870 4.740 0.002 0.000 0.212 497 N C -0.160 175.487 175.510 0.228 0.000 1.152 497 N CA -0.084 53.083 53.050 0.195 0.000 0.872 497 N CB 1.447 40.139 38.487 0.341 0.000 1.025 497 N HN 0.182 nan 8.380 nan 0.000 0.514 498 I N 1.535 122.172 120.570 0.113 0.000 2.315 498 I HA 0.160 4.331 4.170 0.002 0.000 0.291 498 I C -0.607 175.582 176.117 0.121 0.000 1.006 498 I CA -0.507 60.868 61.300 0.124 0.000 1.265 498 I CB 0.401 38.419 38.000 0.030 0.000 1.387 498 I HN -0.120 nan 8.210 nan 0.000 0.475 499 Y N 4.022 124.351 120.300 0.048 0.000 2.334 499 Y HA 0.454 5.005 4.550 0.002 0.000 0.328 499 Y C 0.811 176.758 175.900 0.079 0.000 1.130 499 Y CA -0.898 57.236 58.100 0.058 0.000 1.163 499 Y CB 1.698 40.180 38.460 0.038 0.000 1.207 499 Y HN 0.510 nan 8.280 nan 0.000 0.471 500 T N -0.250 114.426 114.554 0.203 0.000 2.918 500 T HA 0.381 4.732 4.350 0.002 0.000 0.286 500 T C -2.186 172.594 174.700 0.133 0.000 1.026 500 T CA -2.390 59.811 62.100 0.168 0.000 1.031 500 T CB 1.941 70.887 68.868 0.130 0.000 1.046 500 T HN 0.267 nan 8.240 nan 0.000 0.479 501 P HA 0.005 nan 4.420 nan 0.000 0.220 501 P C 0.871 178.207 177.300 0.061 0.000 1.148 501 P CA 0.771 63.916 63.100 0.076 0.000 0.803 501 P CB 0.073 31.806 31.700 0.056 0.000 0.782 502 E N -1.301 118.932 120.200 0.055 0.000 2.478 502 E HA 0.139 4.490 4.350 0.002 0.000 0.198 502 E C 1.564 178.185 176.600 0.035 0.000 1.046 502 E CA 0.860 57.282 56.400 0.037 0.000 0.870 502 E CB -0.865 28.850 29.700 0.026 0.000 0.818 502 E HN 0.208 nan 8.360 nan 0.000 0.527 503 G N 0.497 109.326 108.800 0.048 0.000 2.179 503 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 503 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 503 G C 0.209 175.115 174.900 0.011 0.000 0.977 503 G CA 0.103 45.226 45.100 0.039 0.000 0.641 503 G HN 0.268 nan 8.290 nan 0.000 0.533 504 I N 1.701 122.278 120.570 0.012 0.000 2.416 504 I HA 0.303 4.474 4.170 0.002 0.000 0.288 504 I C 1.093 177.202 176.117 -0.014 0.000 1.051 504 I CA -0.641 60.657 61.300 -0.004 0.000 1.375 504 I CB 0.901 38.900 38.000 -0.002 0.000 1.407 504 I HN 0.039 nan 8.210 nan 0.000 0.516 505 I N 9.247 129.796 120.570 -0.034 0.000 2.505 505 I HA 0.127 4.298 4.170 0.002 0.000 0.287 505 I C -1.758 174.358 176.117 -0.001 0.000 1.104 505 I CA -1.654 59.620 61.300 -0.043 0.000 1.387 505 I CB -0.145 37.819 38.000 -0.059 0.000 1.404 505 I HN 0.328 nan 8.210 nan 0.000 0.528 506 P HA 0.068 nan 4.420 nan 0.000 0.268 506 P C -0.340 177.001 177.300 0.068 0.000 1.205 506 P CA 0.022 63.163 63.100 0.069 0.000 0.771 506 P CB 0.692 32.494 31.700 0.170 0.000 0.858 507 T N -0.459 114.139 114.554 0.073 0.000 2.887 507 T HA 0.415 4.767 4.350 0.002 0.000 0.292 507 T C 0.046 174.817 174.700 0.117 0.000 1.087 507 T CA -1.135 61.012 62.100 0.078 0.000 1.009 507 T CB 0.560 69.456 68.868 0.046 0.000 1.203 507 T HN 0.019 nan 8.240 nan 0.000 0.518 508 L N 1.913 123.207 121.223 0.118 0.000 2.543 508 L HA 0.236 4.577 4.340 0.002 0.000 0.285 508 L C 0.487 177.473 176.870 0.193 0.000 1.236 508 L CA -0.358 54.577 54.840 0.158 0.000 0.871 508 L CB -0.925 41.203 42.059 0.115 0.000 1.121 508 L HN 0.745 nan 8.230 nan 0.000 0.501 509 F N 2.531 122.541 119.950 0.099 0.000 2.629 509 F HA 0.166 4.694 4.527 0.002 0.000 0.377 509 F C 1.547 177.386 175.800 0.066 0.000 1.101 509 F CA 0.396 58.467 58.000 0.118 0.000 1.301 509 F CB 0.501 39.616 39.000 0.193 0.000 1.062 509 F HN 0.678 nan 8.300 nan 0.000 0.583 510 G N 5.341 113.883 108.800 -0.431 0.000 2.681 510 G HA2 -0.293 3.668 3.960 0.002 0.000 0.220 510 G HA3 -0.293 3.668 3.960 0.002 0.000 0.220 510 G C -0.784 173.841 174.900 -0.458 0.000 1.210 510 G CA 1.037 45.881 45.100 -0.426 0.000 0.783 510 G HN 0.635 nan 8.290 nan 0.000 0.609 511 P HA 0.043 nan 4.420 nan 0.000 0.228 511 P C 1.242 178.360 177.300 -0.304 0.000 1.151 511 P CA 1.048 63.898 63.100 -0.416 0.000 0.770 511 P CB 0.102 31.559 31.700 -0.404 0.000 0.786 512 E N -1.445 118.586 120.200 -0.282 0.000 2.481 512 E HA 0.112 4.463 4.350 0.002 0.000 0.198 512 E C 1.719 178.162 176.600 -0.263 0.000 1.027 512 E CA -0.133 56.112 56.400 -0.257 0.000 0.900 512 E CB 0.079 29.760 29.700 -0.031 0.000 0.993 512 E HN 0.248 nan 8.360 nan 0.000 0.482 513 R N 1.321 121.709 120.500 -0.187 0.000 2.115 513 R HA -0.121 4.220 4.340 0.002 0.000 0.230 513 R C 2.051 178.261 176.300 -0.150 0.000 1.111 513 R CA 1.324 57.349 56.100 -0.125 0.000 0.976 513 R CB -0.147 30.099 30.300 -0.091 0.000 0.870 513 R HN 0.296 nan 8.270 nan 0.000 0.445 514 E N 1.127 121.211 120.200 -0.194 0.000 2.409 514 E HA -0.138 4.213 4.350 0.002 0.000 0.198 514 E C 1.018 177.481 176.600 -0.227 0.000 1.024 514 E CA 0.811 57.105 56.400 -0.177 0.000 0.861 514 E CB -0.014 29.589 29.700 -0.162 0.000 0.788 514 E HN 0.206 nan 8.360 nan 0.000 0.521 515 K N 0.568 120.737 120.400 -0.385 0.000 2.487 515 K HA 0.060 4.381 4.320 0.002 0.000 0.192 515 K C 0.368 176.801 176.600 -0.278 0.000 1.027 515 K CA 0.446 56.377 56.287 -0.593 0.000 1.054 515 K CB 0.538 32.101 32.500 -1.561 0.000 0.824 515 K HN 0.013 nan 8.250 nan 0.000 0.510 516 T N -0.437 114.060 114.554 -0.094 0.000 2.900 516 T HA 0.156 4.507 4.350 0.002 0.000 0.303 516 T C -0.162 174.553 174.700 0.026 0.000 1.142 516 T CA -0.613 61.520 62.100 0.055 0.000 1.007 516 T CB 1.830 70.800 68.868 0.170 0.000 1.156 516 T HN -0.133 nan 8.240 nan 0.000 0.490 517 Q N 1.147 120.976 119.800 0.048 0.000 2.319 517 Q HA 0.327 4.668 4.340 0.002 0.000 0.202 517 Q C 0.815 176.828 176.000 0.022 0.000 0.896 517 Q CA -0.073 55.743 55.803 0.023 0.000 0.942 517 Q CB 0.375 29.125 28.738 0.021 0.000 1.083 517 Q HN 0.765 nan 8.270 nan 0.000 0.510 518 A N 1.750 124.607 122.820 0.061 0.000 2.540 518 A HA 0.137 4.458 4.320 0.002 0.000 0.239 518 A C 0.301 177.860 177.584 -0.042 0.000 1.061 518 A CA -0.074 51.980 52.037 0.029 0.000 0.758 518 A CB 0.078 19.196 19.000 0.196 0.000 0.991 518 A HN 0.139 nan 8.150 nan 0.000 0.502 519 I N 2.389 122.877 120.570 -0.137 0.000 2.441 519 I HA 0.087 4.258 4.170 0.002 0.000 0.287 519 I C 0.033 176.066 176.117 -0.141 0.000 1.049 519 I CA -0.615 60.609 61.300 -0.127 0.000 1.381 519 I CB 0.281 38.196 38.000 -0.143 0.000 1.409 519 I HN 0.554 nan 8.210 nan 0.000 0.523 520 D N 5.420 125.773 120.400 -0.079 0.000 2.581 520 D HA 0.191 4.832 4.640 0.002 0.000 0.238 520 D C 1.337 177.581 176.300 -0.094 0.000 1.145 520 D CA 1.285 55.249 54.000 -0.061 0.000 0.866 520 D CB 0.506 41.283 40.800 -0.039 0.000 1.151 520 D HN 0.916 nan 8.370 nan 0.000 0.500 521 G N 2.854 111.600 108.800 -0.091 0.000 2.199 521 G HA2 -0.389 3.572 3.960 0.002 0.000 0.254 521 G HA3 -0.389 3.572 3.960 0.002 0.000 0.254 521 G C 0.964 175.778 174.900 -0.144 0.000 0.982 521 G CA 0.647 45.688 45.100 -0.099 0.000 0.632 521 G HN 0.635 nan 8.290 nan 0.000 0.529 522 E N -0.368 119.667 120.200 -0.276 0.000 2.338 522 E HA 0.101 4.452 4.350 0.002 0.000 0.197 522 E C 1.487 177.830 176.600 -0.428 0.000 1.007 522 E CA 0.948 57.108 56.400 -0.400 0.000 0.849 522 E CB -0.249 29.110 29.700 -0.569 0.000 0.774 522 E HN 0.483 nan 8.360 nan 0.000 0.506 523 F N 1.110 121.005 119.950 -0.092 0.000 2.664 523 F HA 0.296 4.825 4.527 0.002 0.000 0.303 523 F C 0.862 176.647 175.800 -0.026 0.000 1.092 523 F CA -0.696 57.219 58.000 -0.141 0.000 1.305 523 F CB 0.090 38.858 39.000 -0.388 0.000 1.054 523 F HN -0.143 nan 8.300 nan 0.000 0.565 524 R N 1.604 122.160 120.500 0.093 0.000 2.449 524 R HA 0.248 4.589 4.340 0.002 0.000 0.296 524 R C -0.890 175.466 176.300 0.094 0.000 1.047 524 R CA -0.041 56.098 56.100 0.064 0.000 1.018 524 R CB 0.169 30.458 30.300 -0.019 0.000 0.962 524 R HN -0.035 nan 8.270 nan 0.000 0.428 525 L N 4.677 125.966 121.223 0.111 0.000 2.332 525 L HA 0.610 4.952 4.340 0.002 0.000 0.269 525 L C 0.173 177.134 176.870 0.152 0.000 1.016 525 L CA -0.499 54.386 54.840 0.075 0.000 0.809 525 L CB 1.561 43.619 42.059 -0.003 0.000 1.280 525 L HN 0.777 nan 8.230 nan 0.000 0.447 526 R N -0.303 120.251 120.500 0.090 0.000 2.855 526 R HA 0.806 5.148 4.340 0.002 0.000 0.266 526 R C 0.245 176.559 176.300 0.023 0.000 1.034 526 R CA -0.371 55.778 56.100 0.080 0.000 0.944 526 R CB 0.651 31.004 30.300 0.089 0.000 1.219 526 R HN 0.683 nan 8.270 nan 0.000 0.474 527 G N 1.354 110.149 108.800 -0.008 0.000 2.660 527 G HA2 -0.446 3.515 3.960 0.002 0.000 0.321 527 G HA3 -0.446 3.515 3.960 0.002 0.000 0.321 527 G C 0.659 175.556 174.900 -0.005 0.000 1.246 527 G CA 1.002 46.093 45.100 -0.015 0.000 1.000 527 G HN 0.693 nan 8.290 nan 0.000 0.550 528 E N 0.324 120.524 120.200 0.001 0.000 2.158 528 E HA 0.098 4.449 4.350 0.002 0.000 0.191 528 E C 2.833 179.443 176.600 0.017 0.000 0.982 528 E CA 1.713 58.119 56.400 0.010 0.000 0.823 528 E CB -0.174 29.533 29.700 0.012 0.000 0.766 528 E HN 0.640 nan 8.360 nan 0.000 0.468 529 Q N -0.345 119.455 119.800 0.001 0.000 2.079 529 Q HA -0.182 4.159 4.340 0.002 0.000 0.200 529 Q C 2.190 178.206 176.000 0.028 0.000 0.974 529 Q CA 1.498 57.288 55.803 -0.021 0.000 0.840 529 Q CB -0.160 28.531 28.738 -0.078 0.000 0.898 529 Q HN 0.017 nan 8.270 nan 0.000 0.430 530 R N 1.495 122.028 120.500 0.055 0.000 2.070 530 R HA -0.156 4.186 4.340 0.002 0.000 0.233 530 R C 1.803 178.192 176.300 0.148 0.000 1.137 530 R CA 1.659 57.843 56.100 0.140 0.000 0.945 530 R CB -0.189 30.183 30.300 0.121 0.000 0.845 530 R HN -0.110 nan 8.270 nan 0.000 0.430 531 K N -0.276 120.164 120.400 0.066 0.000 2.103 531 K HA -0.021 4.300 4.320 0.002 0.000 0.207 531 K C 2.011 178.633 176.600 0.036 0.000 1.048 531 K CA 2.105 58.410 56.287 0.030 0.000 0.930 531 K CB -0.594 31.907 32.500 0.003 0.000 0.716 531 K HN 0.370 nan 8.250 nan 0.000 0.444 532 T N 0.442 115.041 114.554 0.075 0.000 2.857 532 T HA -0.060 4.292 4.350 0.002 0.000 0.266 532 T C 1.447 176.231 174.700 0.141 0.000 1.048 532 T CA 0.802 62.969 62.100 0.112 0.000 1.139 532 T CB -0.355 68.584 68.868 0.118 0.000 0.874 532 T HN 0.159 nan 8.240 nan 0.000 0.455 533 F N 2.652 122.585 119.950 -0.028 0.000 2.069 533 F HA -0.159 4.369 4.527 0.002 0.000 0.298 533 F C 2.182 177.971 175.800 -0.019 0.000 1.113 533 F CA 0.864 58.839 58.000 -0.042 0.000 1.214 533 F CB -0.941 38.036 39.000 -0.039 0.000 0.978 533 F HN -0.070 nan 8.300 nan 0.000 0.474 534 V N 0.450 120.246 119.914 -0.198 0.000 2.332 534 V HA -0.308 3.813 4.120 0.002 0.000 0.248 534 V C 2.471 178.427 176.094 -0.230 0.000 1.055 534 V CA 2.334 64.444 62.300 -0.316 0.000 1.038 534 V CB -0.804 30.926 31.823 -0.155 0.000 0.651 534 V HN 0.423 nan 8.190 nan 0.000 0.450 535 E N -0.165 119.948 120.200 -0.145 0.000 2.106 535 E HA -0.167 4.184 4.350 0.002 0.000 0.192 535 E C 2.237 178.780 176.600 -0.095 0.000 0.984 535 E CA 0.961 57.238 56.400 -0.205 0.000 0.806 535 E CB -0.096 29.407 29.700 -0.329 0.000 0.750 535 E HN 0.550 nan 8.360 nan 0.000 0.458 536 L N 0.113 121.404 121.223 0.112 0.000 2.127 536 L HA -0.221 4.120 4.340 0.002 0.000 0.211 536 L C 2.527 179.421 176.870 0.039 0.000 1.089 536 L CA 1.031 56.022 54.840 0.252 0.000 0.757 536 L CB -0.247 41.919 42.059 0.179 0.000 0.899 536 L HN 0.280 nan 8.230 nan 0.000 0.434 537 M N -1.446 118.087 119.600 -0.112 0.000 2.216 537 M HA -0.120 4.362 4.480 0.002 0.000 0.264 537 M C 2.468 178.708 176.300 -0.101 0.000 1.080 537 M CA 1.351 56.559 55.300 -0.154 0.000 1.153 537 M CB -0.270 32.150 32.600 -0.301 0.000 1.356 537 M HN 0.072 nan 8.290 nan 0.000 0.432 538 R N 0.330 120.759 120.500 -0.118 0.000 2.062 538 R HA -0.133 4.208 4.340 0.002 0.000 0.231 538 R C 2.307 178.585 176.300 -0.038 0.000 1.136 538 R CA 1.808 57.854 56.100 -0.090 0.000 0.948 538 R CB 0.035 30.265 30.300 -0.118 0.000 0.845 538 R HN 0.185 nan 8.270 nan 0.000 0.430 539 R N -1.266 119.217 120.500 -0.029 0.000 2.195 539 R HA 0.099 4.440 4.340 0.002 0.000 0.197 539 R C 1.939 178.368 176.300 0.215 0.000 0.990 539 R CA 1.015 57.142 56.100 0.045 0.000 1.048 539 R CB -0.085 30.179 30.300 -0.059 0.000 0.997 539 R HN 0.286 nan 8.270 nan 0.000 0.502 540 G N -0.172 108.812 108.800 0.307 0.000 2.511 540 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 540 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 540 G C 0.129 175.079 174.900 0.082 0.000 1.133 540 G CA 0.703 46.005 45.100 0.336 0.000 0.792 540 G HN 0.535 nan 8.290 nan 0.000 0.539 541 D N -1.428 119.003 120.400 0.051 0.000 3.012 541 D HA -0.157 4.484 4.640 0.002 0.000 0.222 541 D C 0.383 176.673 176.300 -0.018 0.000 1.167 541 D CA 0.352 54.363 54.000 0.018 0.000 0.854 541 D CB -1.548 39.287 40.800 0.059 0.000 1.107 541 D HN 0.321 nan 8.370 nan 0.000 0.421 542 L N -0.330 120.855 121.223 -0.063 0.000 2.418 542 L HA 0.494 4.835 4.340 0.002 0.000 0.265 542 L C -1.472 175.368 176.870 -0.049 0.000 1.143 542 L CA -1.814 52.984 54.840 -0.070 0.000 0.809 542 L CB 0.355 42.347 42.059 -0.111 0.000 1.124 542 L HN -0.109 nan 8.230 nan 0.000 0.456 543 P HA 0.007 nan 4.420 nan 0.000 0.270 543 P C 0.797 178.114 177.300 0.028 0.000 1.223 543 P CA -0.387 62.713 63.100 0.001 0.000 0.785 543 P CB 0.603 32.329 31.700 0.043 0.000 0.923 544 V N 0.267 120.201 119.914 0.032 0.000 2.255 544 V HA -0.229 3.892 4.120 0.002 0.000 0.247 544 V C 1.929 178.135 176.094 0.187 0.000 1.051 544 V CA 1.910 64.267 62.300 0.095 0.000 1.018 544 V CB -1.491 30.359 31.823 0.046 0.000 0.641 544 V HN 0.711 nan 8.190 nan 0.000 0.445 545 W N 0.394 121.672 121.300 -0.036 0.000 2.335 545 W HA -0.251 4.410 4.660 0.002 0.000 0.311 545 W C 2.208 178.694 176.519 -0.055 0.000 1.213 545 W CA 2.081 59.384 57.345 -0.070 0.000 1.274 545 W CB -0.348 29.061 29.460 -0.086 0.000 1.148 545 W HN 0.209 nan 8.180 nan 0.000 0.498 546 L N 0.712 121.993 121.223 0.097 0.000 2.005 546 L HA -0.169 4.172 4.340 0.002 0.000 0.207 546 L C 2.571 179.238 176.870 -0.340 0.000 1.072 546 L CA 2.682 57.416 54.840 -0.177 0.000 0.744 546 L CB -1.352 40.773 42.059 0.109 0.000 0.895 546 L HN -0.088 nan 8.230 nan 0.000 0.433 547 S N -1.320 114.315 115.700 -0.108 0.000 2.374 547 S HA -0.296 4.175 4.470 0.002 0.000 0.227 547 S C 1.880 176.501 174.600 0.035 0.000 1.037 547 S CA 1.893 60.079 58.200 -0.023 0.000 1.024 547 S CB -0.759 62.469 63.200 0.047 0.000 0.861 547 S HN 0.645 nan 8.310 nan 0.000 0.456 548 Y N 2.013 122.245 120.300 -0.114 0.000 2.200 548 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 548 Y C 2.123 177.621 175.900 -0.670 0.000 1.137 548 Y CA 1.445 59.276 58.100 -0.449 0.000 1.163 548 Y CB -0.157 37.938 38.460 -0.610 0.000 0.988 548 Y HN -0.042 nan 8.280 nan 0.000 0.518 549 K N 0.002 119.858 120.400 -0.906 0.000 2.026 549 K HA -0.102 4.219 4.320 0.002 0.000 0.208 549 K C 2.066 177.720 176.600 -1.576 0.000 1.048 549 K CA 1.596 57.035 56.287 -1.413 0.000 0.929 549 K CB -0.868 30.431 32.500 -2.000 0.000 0.713 549 K HN 0.288 nan 8.250 nan 0.000 0.439 550 V N 0.552 119.677 119.914 -1.315 0.000 2.283 550 V HA -0.188 3.933 4.120 0.002 0.000 0.243 550 V C 2.241 177.967 176.094 -0.614 0.000 1.039 550 V CA 1.916 63.561 62.300 -1.091 0.000 1.016 550 V CB -0.869 30.376 31.823 -0.963 0.000 0.650 550 V HN 0.320 nan 8.190 nan 0.000 0.449 551 A N 0.943 123.492 122.820 -0.452 0.000 1.902 551 A HA -0.209 4.112 4.320 0.002 0.000 0.217 551 A C 2.465 179.827 177.584 -0.369 0.000 1.181 551 A CA 2.366 54.236 52.037 -0.279 0.000 0.623 551 A CB -0.765 18.166 19.000 -0.115 0.000 0.818 551 A HN 0.692 nan 8.150 nan 0.000 0.443 552 S N -0.566 114.764 115.700 -0.617 0.000 2.522 552 S HA 0.312 4.784 4.470 0.002 0.000 0.227 552 S C 1.711 176.089 174.600 -0.370 0.000 0.986 552 S CA 0.826 58.685 58.200 -0.569 0.000 0.929 552 S CB -0.252 62.397 63.200 -0.918 0.000 0.769 552 S HN 0.812 nan 8.310 nan 0.000 0.529 553 A N 1.066 123.664 122.820 -0.370 0.000 2.167 553 A HA 0.525 4.846 4.320 0.002 0.000 0.214 553 A C 1.818 179.361 177.584 -0.070 0.000 1.151 553 A CA 0.638 52.582 52.037 -0.155 0.000 0.735 553 A CB -1.076 17.891 19.000 -0.054 0.000 0.802 553 A HN 1.511 nan 8.150 nan 0.000 0.467 554 G N -1.214 107.520 108.800 -0.109 0.000 2.144 554 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 554 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 554 G C 0.078 174.974 174.900 -0.006 0.000 0.988 554 G CA 0.061 45.133 45.100 -0.047 0.000 0.659 554 G HN 0.426 nan 8.290 nan 0.000 0.522 555 I N 1.937 122.499 120.570 -0.014 0.000 2.496 555 I HA 0.360 4.532 4.170 0.002 0.000 0.285 555 I C 1.282 177.440 176.117 0.068 0.000 1.080 555 I CA 0.015 61.345 61.300 0.050 0.000 1.404 555 I CB 1.432 39.468 38.000 0.061 0.000 1.403 555 I HN 0.214 nan 8.210 nan 0.000 0.539 556 S N 4.650 120.412 115.700 0.104 0.000 2.600 556 S HA 0.008 4.479 4.470 0.002 0.000 0.265 556 S C 1.018 175.734 174.600 0.194 0.000 1.325 556 S CA -0.080 58.200 58.200 0.134 0.000 1.002 556 S CB 0.485 63.754 63.200 0.115 0.000 0.921 556 S HN 0.534 nan 8.310 nan 0.000 0.554 557 Y N 2.807 123.177 120.300 0.116 0.000 2.165 557 Y HA -0.028 4.524 4.550 0.002 0.000 0.286 557 Y C 1.929 177.924 175.900 0.158 0.000 1.155 557 Y CA 1.877 60.077 58.100 0.167 0.000 1.164 557 Y CB 0.004 38.544 38.460 0.133 0.000 0.978 557 Y HN 0.579 nan 8.280 nan 0.000 0.513 558 K N 0.322 120.756 120.400 0.056 0.000 2.426 558 K HA -0.017 4.304 4.320 0.002 0.000 0.193 558 K C -0.158 176.396 176.600 -0.077 0.000 1.028 558 K CA 0.351 56.599 56.287 -0.065 0.000 1.047 558 K CB -0.304 32.231 32.500 0.058 0.000 0.821 558 K HN 0.287 nan 8.250 nan 0.000 0.513 559 D N 1.430 121.838 120.400 0.014 0.000 2.325 559 D HA 0.058 4.700 4.640 0.002 0.000 0.251 559 D C 0.510 176.860 176.300 0.083 0.000 1.196 559 D CA 0.015 54.055 54.000 0.066 0.000 0.866 559 D CB 0.704 41.586 40.800 0.137 0.000 1.101 559 D HN -0.177 nan 8.370 nan 0.000 0.476 560 R N 3.155 123.631 120.500 -0.040 0.000 2.476 560 R HA 0.086 4.427 4.340 0.002 0.000 0.276 560 R C 1.195 177.352 176.300 -0.238 0.000 0.941 560 R CA -0.272 55.668 56.100 -0.266 0.000 1.088 560 R CB 0.335 30.405 30.300 -0.383 0.000 1.216 560 R HN 0.530 nan 8.270 nan 0.000 0.533 561 E N 0.873 121.102 120.200 0.047 0.000 2.147 561 E HA -0.215 4.136 4.350 0.002 0.000 0.199 561 E C 1.597 178.242 176.600 0.075 0.000 1.005 561 E CA 1.344 57.831 56.400 0.144 0.000 0.810 561 E CB -0.054 29.736 29.700 0.150 0.000 0.736 561 E HN 0.511 nan 8.360 nan 0.000 0.460 562 W N -0.245 121.070 121.300 0.026 0.000 2.421 562 W HA -0.110 4.551 4.660 0.002 0.000 0.270 562 W C 1.474 177.937 176.519 -0.094 0.000 1.233 562 W CA 0.315 57.658 57.345 -0.004 0.000 1.226 562 W CB -1.299 28.260 29.460 0.165 0.000 1.121 562 W HN -0.027 nan 8.180 nan 0.000 0.579 563 C N 0.738 119.373 119.300 -1.108 0.000 2.491 563 C HA -0.045 4.416 4.460 0.002 0.000 0.277 563 C C 1.666 176.000 174.990 -1.095 0.000 1.455 563 C CA 0.614 58.827 59.018 -1.342 0.000 1.758 563 C CB -1.966 24.658 27.740 -1.860 0.000 1.745 563 C HN 0.296 nan 8.230 nan 0.000 0.558 564 F N -2.126 117.724 119.950 -0.167 0.000 2.871 564 F HA 0.138 4.667 4.527 0.002 0.000 0.344 564 F C 1.967 177.725 175.800 -0.069 0.000 1.078 564 F CA 0.110 58.041 58.000 -0.115 0.000 1.149 564 F CB -0.925 37.992 39.000 -0.137 0.000 1.087 564 F HN -0.155 nan 8.300 nan 0.000 0.557 565 T N 0.009 114.601 114.554 0.062 0.000 3.081 565 T HA 0.147 4.499 4.350 0.002 0.000 0.255 565 T C 1.463 176.153 174.700 -0.016 0.000 1.113 565 T CA 0.633 62.752 62.100 0.031 0.000 1.082 565 T CB -0.445 68.438 68.868 0.025 0.000 0.939 565 T HN 0.275 nan 8.240 nan 0.000 0.506 566 G N 1.632 110.420 108.800 -0.020 0.000 2.699 566 G HA2 0.300 4.261 3.960 0.002 0.000 0.246 566 G HA3 0.300 4.261 3.960 0.002 0.000 0.246 566 G C -0.223 174.665 174.900 -0.020 0.000 1.219 566 G CA -0.599 44.480 45.100 -0.035 0.000 0.866 566 G HN 0.411 nan 8.290 nan 0.000 0.572 567 E N -0.115 120.072 120.200 -0.022 0.000 2.376 567 E HA 0.250 4.602 4.350 0.002 0.000 0.254 567 E C 1.527 178.123 176.600 -0.007 0.000 1.213 567 E CA -0.902 55.491 56.400 -0.012 0.000 0.945 567 E CB 0.861 30.556 29.700 -0.009 0.000 1.057 567 E HN 0.341 nan 8.360 nan 0.000 0.479 568 R N 0.890 121.386 120.500 -0.007 0.000 2.134 568 R HA -0.248 4.094 4.340 0.002 0.000 0.248 568 R C 1.039 177.333 176.300 -0.010 0.000 1.143 568 R CA 2.034 58.129 56.100 -0.008 0.000 0.957 568 R CB -0.564 29.732 30.300 -0.007 0.000 0.867 568 R HN 0.516 nan 8.270 nan 0.000 0.441 569 N N 0.750 119.447 118.700 -0.005 0.000 2.512 569 N HA -0.080 4.661 4.740 0.002 0.000 0.183 569 N C 0.730 176.233 175.510 -0.012 0.000 1.073 569 N CA 0.681 53.728 53.050 -0.005 0.000 0.911 569 N CB -0.311 38.180 38.487 0.007 0.000 0.964 569 N HN 0.247 nan 8.380 nan 0.000 0.447 570 N N 0.404 119.099 118.700 -0.008 0.000 2.398 570 N HA -0.045 4.697 4.740 0.002 0.000 0.188 570 N C 0.068 175.551 175.510 -0.046 0.000 1.122 570 N CA 0.060 53.105 53.050 -0.009 0.000 0.866 570 N CB -0.077 38.424 38.487 0.024 0.000 0.970 570 N HN 0.216 nan 8.380 nan 0.000 0.462 571 Q N 1.512 121.283 119.800 -0.049 0.000 2.264 571 Q HA -0.021 4.320 4.340 0.002 0.000 0.296 571 Q C -0.388 175.535 176.000 -0.128 0.000 1.103 571 Q CA 0.338 56.104 55.803 -0.061 0.000 0.967 571 Q CB 0.050 28.761 28.738 -0.045 0.000 1.090 571 Q HN 0.099 nan 8.270 nan 0.000 0.379 572 I N 5.937 126.429 120.570 -0.130 0.000 2.496 572 I HA 0.125 4.296 4.170 0.002 0.000 0.285 572 I C 0.190 176.232 176.117 -0.125 0.000 1.080 572 I CA -0.110 61.060 61.300 -0.217 0.000 1.404 572 I CB 0.031 37.971 38.000 -0.100 0.000 1.403 572 I HN 0.658 nan 8.210 nan 0.000 0.539 573 L N 5.743 126.880 121.223 -0.144 0.000 2.325 573 L HA 0.526 4.867 4.340 0.002 0.000 0.278 573 L C 0.071 176.947 176.870 0.009 0.000 1.023 573 L CA -0.529 54.282 54.840 -0.048 0.000 0.811 573 L CB 1.776 43.813 42.059 -0.037 0.000 1.249 573 L HN 0.592 nan 8.230 nan 0.000 0.431 574 E N 2.555 122.772 120.200 0.028 0.000 2.246 574 E HA 0.170 4.521 4.350 0.002 0.000 0.266 574 E C -0.826 175.797 176.600 0.038 0.000 0.880 574 E CA -0.521 55.910 56.400 0.051 0.000 0.762 574 E CB 1.121 30.859 29.700 0.063 0.000 1.180 574 E HN 0.541 nan 8.360 nan 0.000 0.416 575 E N 3.321 123.546 120.200 0.040 0.000 2.165 575 E HA -0.315 4.036 4.350 0.002 0.000 0.203 575 E C -0.531 176.081 176.600 0.020 0.000 1.335 575 E CA 1.430 57.847 56.400 0.028 0.000 0.708 575 E CB -1.888 27.828 29.700 0.026 0.000 1.105 575 E HN 0.928 nan 8.360 nan 0.000 0.346 576 N N -2.071 116.640 118.700 0.019 0.000 2.878 576 N HA -0.231 4.510 4.740 0.002 0.000 0.247 576 N C -0.273 175.241 175.510 0.007 0.000 1.021 576 N CA 1.270 54.327 53.050 0.012 0.000 0.873 576 N CB -0.693 37.799 38.487 0.009 0.000 1.128 576 N HN 0.317 nan 8.380 nan 0.000 0.571 577 M N 0.763 120.368 119.600 0.009 0.000 2.383 577 M HA 0.273 4.754 4.480 0.002 0.000 0.325 577 M C -0.266 176.033 176.300 -0.001 0.000 1.092 577 M CA -0.477 54.827 55.300 0.005 0.000 0.961 577 M CB 1.808 34.415 32.600 0.011 0.000 1.672 577 M HN -0.027 nan 8.290 nan 0.000 0.438 578 E N 2.081 122.276 120.200 -0.010 0.000 2.328 578 E HA 0.141 4.493 4.350 0.002 0.000 0.265 578 E C -0.740 175.853 176.600 -0.012 0.000 1.057 578 E CA -0.253 56.136 56.400 -0.018 0.000 0.916 578 E CB 0.608 30.293 29.700 -0.024 0.000 0.993 578 E HN 0.360 nan 8.360 nan 0.000 0.446 579 V N 4.481 124.392 119.914 -0.004 0.000 2.485 579 V HA -0.048 4.074 4.120 0.002 0.000 0.287 579 V C 0.459 176.550 176.094 -0.006 0.000 1.022 579 V CA 0.640 62.946 62.300 0.010 0.000 1.067 579 V CB 0.223 32.068 31.823 0.037 0.000 0.967 579 V HN 0.649 nan 8.190 nan 0.000 0.479 580 E N 4.615 124.798 120.200 -0.028 0.000 2.195 580 E HA 0.561 4.912 4.350 0.002 0.000 0.271 580 E C -1.030 175.514 176.600 -0.093 0.000 0.923 580 E CA -0.795 55.551 56.400 -0.090 0.000 0.790 580 E CB 2.111 31.714 29.700 -0.162 0.000 1.155 580 E HN 0.417 nan 8.360 nan 0.000 0.402 581 I N 1.945 122.440 120.570 -0.125 0.000 2.441 581 I HA 0.230 4.401 4.170 0.002 0.000 0.295 581 I C -0.691 175.287 176.117 -0.231 0.000 0.994 581 I CA -0.707 60.555 61.300 -0.063 0.000 1.144 581 I CB 1.130 39.198 38.000 0.113 0.000 1.314 581 I HN 0.575 nan 8.210 nan 0.000 0.445 582 W N 5.702 126.968 121.300 -0.057 0.000 2.367 582 W HA 0.272 4.933 4.660 0.002 0.000 0.329 582 W C 1.202 177.666 176.519 -0.093 0.000 1.066 582 W CA -0.284 57.012 57.345 -0.083 0.000 1.435 582 W CB 0.873 30.299 29.460 -0.057 0.000 1.296 582 W HN 0.544 nan 8.180 nan 0.000 0.401 583 T N -0.633 113.937 114.554 0.026 0.000 2.667 583 T HA 0.053 4.404 4.350 0.002 0.000 0.305 583 T C 1.475 176.187 174.700 0.020 0.000 1.022 583 T CA -0.249 61.827 62.100 -0.039 0.000 0.995 583 T CB 0.855 69.594 68.868 -0.215 0.000 1.026 583 T HN 0.462 nan 8.240 nan 0.000 0.527 584 R N 1.137 121.627 120.500 -0.015 0.000 2.080 584 R HA -0.129 4.212 4.340 0.002 0.000 0.236 584 R C 1.959 178.257 176.300 -0.004 0.000 1.137 584 R CA 2.256 58.348 56.100 -0.014 0.000 0.943 584 R CB -0.775 29.505 30.300 -0.033 0.000 0.846 584 R HN 0.906 nan 8.270 nan 0.000 0.431 585 E N -1.296 118.896 120.200 -0.013 0.000 2.403 585 E HA 0.247 4.598 4.350 0.002 0.000 0.188 585 E C 0.660 177.269 176.600 0.015 0.000 1.056 585 E CA 0.475 56.871 56.400 -0.006 0.000 0.892 585 E CB 0.290 29.979 29.700 -0.018 0.000 1.049 585 E HN 0.476 nan 8.360 nan 0.000 0.465 586 G N 0.274 109.107 108.800 0.056 0.000 2.131 586 G HA2 -0.288 3.674 3.960 0.002 0.000 0.223 586 G HA3 -0.288 3.674 3.960 0.002 0.000 0.223 586 G C -0.325 174.708 174.900 0.222 0.000 0.990 586 G CA -0.171 45.019 45.100 0.149 0.000 0.671 586 G HN 0.323 nan 8.290 nan 0.000 0.521 587 E N 0.096 120.327 120.200 0.052 0.000 2.266 587 E HA 0.432 4.784 4.350 0.002 0.000 0.277 587 E C 0.083 176.475 176.600 -0.347 0.000 1.018 587 E CA -0.607 55.724 56.400 -0.116 0.000 0.840 587 E CB 1.163 30.737 29.700 -0.210 0.000 1.082 587 E HN 0.188 nan 8.360 nan 0.000 0.395 588 K N 3.308 123.314 120.400 -0.657 0.000 2.264 588 K HA 0.202 4.523 4.320 0.002 0.000 0.277 588 K C -0.853 175.380 176.600 -0.612 0.000 1.067 588 K CA -0.142 55.536 56.287 -1.015 0.000 0.900 588 K CB 0.450 32.083 32.500 -1.445 0.000 1.124 588 K HN 0.286 nan 8.250 nan 0.000 0.469 589 K N 3.074 123.135 120.400 -0.564 0.000 2.375 589 K HA 0.306 4.627 4.320 0.002 0.000 0.249 589 K C -0.834 175.622 176.600 -0.239 0.000 0.942 589 K CA -1.055 54.957 56.287 -0.458 0.000 0.806 589 K CB 1.786 33.782 32.500 -0.840 0.000 1.227 589 K HN 0.333 nan 8.250 nan 0.000 0.430 590 K N 2.076 122.407 120.400 -0.114 0.000 2.412 590 K HA 0.066 4.387 4.320 0.002 0.000 0.281 590 K C -0.078 176.605 176.600 0.138 0.000 1.027 590 K CA -0.521 55.758 56.287 -0.013 0.000 0.989 590 K CB 0.432 32.919 32.500 -0.021 0.000 0.935 590 K HN 0.315 nan 8.250 nan 0.000 0.475 591 L N 4.094 125.381 121.223 0.107 0.000 2.485 591 L HA 0.048 4.389 4.340 0.002 0.000 0.279 591 L C 0.172 177.066 176.870 0.040 0.000 1.124 591 L CA 0.898 55.794 54.840 0.094 0.000 0.888 591 L CB -0.331 41.763 42.059 0.058 0.000 1.217 591 L HN 0.565 nan 8.230 nan 0.000 0.464 592 R N 5.646 126.156 120.500 0.018 0.000 2.928 592 R HA 0.388 4.729 4.340 0.002 0.000 0.248 592 R C -2.735 173.560 176.300 -0.009 0.000 1.796 592 R CA -1.393 54.715 56.100 0.013 0.000 1.477 592 R CB 0.971 31.290 30.300 0.031 0.000 1.484 592 R HN 0.366 nan 8.270 nan 0.000 0.623 593 P HA 0.052 nan 4.420 nan 0.000 0.271 593 P C -0.058 177.330 177.300 0.146 0.000 1.218 593 P CA -0.284 62.896 63.100 0.133 0.000 0.780 593 P CB 1.093 33.022 31.700 0.380 0.000 0.901 594 K N 2.106 122.590 120.400 0.140 0.000 2.057 594 K HA -0.060 4.261 4.320 0.002 0.000 0.207 594 K C -0.109 176.275 176.600 -0.358 0.000 1.049 594 K CA 1.183 57.302 56.287 -0.280 0.000 0.931 594 K CB 0.104 32.159 32.500 -0.742 0.000 0.714 594 K HN 0.485 nan 8.250 nan 0.000 0.440 595 W N 1.211 122.713 121.300 0.336 0.000 2.478 595 W HA 0.304 4.965 4.660 0.002 0.000 0.318 595 W C -0.898 175.869 176.519 0.414 0.000 1.062 595 W CA -1.120 56.411 57.345 0.310 0.000 1.210 595 W CB 0.872 30.375 29.460 0.070 0.000 1.325 595 W HN -0.070 nan 8.180 nan 0.000 0.496 596 L N 4.102 125.678 121.223 0.589 0.000 2.277 596 L HA 0.279 4.620 4.340 0.002 0.000 0.284 596 L C -0.294 176.797 176.870 0.368 0.000 1.028 596 L CA 0.184 55.278 54.840 0.422 0.000 0.835 596 L CB 0.408 42.639 42.059 0.286 0.000 1.215 596 L HN 0.227 nan 8.230 nan 0.000 0.425 597 D N 3.473 124.066 120.400 0.322 0.000 2.414 597 D HA 0.329 4.971 4.640 0.002 0.000 0.232 597 D C 0.740 176.980 176.300 -0.101 0.000 1.070 597 D CA 0.020 54.085 54.000 0.108 0.000 0.839 597 D CB 2.211 43.122 40.800 0.184 0.000 1.079 597 D HN 0.642 nan 8.370 nan 0.000 0.521 598 A N 4.624 127.268 122.820 -0.294 0.000 2.019 598 A HA -0.182 4.139 4.320 0.002 0.000 0.219 598 A C 1.977 179.095 177.584 -0.777 0.000 1.164 598 A CA 1.088 52.621 52.037 -0.839 0.000 0.644 598 A CB -0.122 18.572 19.000 -0.510 0.000 0.805 598 A HN 0.623 nan 8.150 nan 0.000 0.449 599 R N -0.339 119.930 120.500 -0.385 0.000 2.152 599 R HA -0.104 4.237 4.340 0.002 0.000 0.232 599 R C 1.963 178.134 176.300 -0.214 0.000 1.117 599 R CA 1.425 57.376 56.100 -0.249 0.000 0.981 599 R CB -0.612 29.606 30.300 -0.135 0.000 0.870 599 R HN 0.610 nan 8.270 nan 0.000 0.451 600 V N -1.161 118.607 119.914 -0.243 0.000 2.970 600 V HA -0.135 3.986 4.120 0.002 0.000 0.260 600 V C 1.368 177.445 176.094 -0.028 0.000 1.100 600 V CA 1.155 63.335 62.300 -0.200 0.000 1.122 600 V CB -0.679 30.798 31.823 -0.576 0.000 0.721 600 V HN 0.462 nan 8.190 nan 0.000 0.483 601 Y N -1.488 118.772 120.300 -0.067 0.000 2.527 601 Y HA 0.834 5.385 4.550 0.002 0.000 0.247 601 Y C 2.006 177.909 175.900 0.005 0.000 1.138 601 Y CA 0.156 58.254 58.100 -0.003 0.000 1.228 601 Y CB -0.209 38.258 38.460 0.013 0.000 1.252 601 Y HN 0.087 nan 8.280 nan 0.000 0.531 602 A N -0.115 122.577 122.820 -0.212 0.000 2.081 602 A HA 0.035 4.356 4.320 0.002 0.000 0.214 602 A C 0.305 177.866 177.584 -0.038 0.000 1.158 602 A CA 0.703 52.668 52.037 -0.120 0.000 0.724 602 A CB -0.087 18.785 19.000 -0.213 0.000 0.826 602 A HN 0.345 nan 8.150 nan 0.000 0.463 603 D N -0.614 119.767 120.400 -0.032 0.000 2.329 603 D HA 0.361 5.002 4.640 0.002 0.000 0.232 603 D C -2.077 174.248 176.300 0.042 0.000 1.088 603 D CA -2.179 51.825 54.000 0.005 0.000 0.835 603 D CB 1.609 42.408 40.800 -0.001 0.000 1.078 603 D HN -0.070 nan 8.370 nan 0.000 0.495 604 P HA -0.100 nan 4.420 nan 0.000 0.218 604 P C 1.684 179.027 177.300 0.072 0.000 1.148 604 P CA 1.030 64.168 63.100 0.062 0.000 0.822 604 P CB 0.211 31.939 31.700 0.046 0.000 0.784 605 M N -1.290 118.349 119.600 0.064 0.000 2.200 605 M HA -0.021 4.460 4.480 0.002 0.000 0.265 605 M C 2.099 178.453 176.300 0.090 0.000 1.066 605 M CA 1.619 56.962 55.300 0.072 0.000 1.127 605 M CB -1.498 31.140 32.600 0.063 0.000 1.379 605 M HN -0.084 nan 8.290 nan 0.000 0.420 606 A N 0.247 123.116 122.820 0.082 0.000 1.930 606 A HA -0.104 4.218 4.320 0.002 0.000 0.217 606 A C 2.264 179.946 177.584 0.162 0.000 1.175 606 A CA 1.029 53.123 52.037 0.096 0.000 0.627 606 A CB -0.815 18.210 19.000 0.041 0.000 0.815 606 A HN 0.433 nan 8.150 nan 0.000 0.443 607 L N -0.762 120.557 121.223 0.160 0.000 2.017 607 L HA -0.198 4.144 4.340 0.002 0.000 0.208 607 L C 2.645 179.647 176.870 0.221 0.000 1.073 607 L CA 2.131 57.106 54.840 0.225 0.000 0.745 607 L CB -0.313 41.859 42.059 0.189 0.000 0.894 607 L HN 0.483 nan 8.230 nan 0.000 0.432 608 K N -0.135 120.358 120.400 0.156 0.000 2.063 608 K HA -0.242 4.080 4.320 0.002 0.000 0.208 608 K C 1.576 178.264 176.600 0.146 0.000 1.048 608 K CA 2.125 58.490 56.287 0.131 0.000 0.928 608 K CB 0.001 32.560 32.500 0.099 0.000 0.713 608 K HN 0.265 nan 8.250 nan 0.000 0.442 609 D N -0.355 120.143 120.400 0.164 0.000 2.117 609 D HA -0.148 4.493 4.640 0.002 0.000 0.197 609 D C 1.476 177.928 176.300 0.253 0.000 0.987 609 D CA 0.896 55.005 54.000 0.182 0.000 0.829 609 D CB -0.142 40.756 40.800 0.163 0.000 0.961 609 D HN 0.181 nan 8.370 nan 0.000 0.460 610 F N 1.492 121.514 119.950 0.120 0.000 2.206 610 F HA -0.024 4.504 4.527 0.002 0.000 0.298 610 F C 1.858 177.755 175.800 0.163 0.000 1.090 610 F CA 1.148 59.236 58.000 0.147 0.000 1.323 610 F CB 0.034 39.107 39.000 0.121 0.000 1.028 610 F HN -0.194 nan 8.300 nan 0.000 0.492 611 K N -0.086 120.364 120.400 0.083 0.000 2.097 611 K HA -0.167 4.154 4.320 0.002 0.000 0.206 611 K C 1.967 178.552 176.600 -0.026 0.000 1.049 611 K CA 1.479 57.757 56.287 -0.016 0.000 0.933 611 K CB -0.196 32.347 32.500 0.072 0.000 0.717 611 K HN 0.172 nan 8.250 nan 0.000 0.442 612 E N 0.252 120.479 120.200 0.045 0.000 2.106 612 E HA -0.170 4.181 4.350 0.002 0.000 0.192 612 E C 1.785 178.400 176.600 0.026 0.000 0.984 612 E CA 0.909 57.340 56.400 0.050 0.000 0.806 612 E CB -0.200 29.555 29.700 0.091 0.000 0.750 612 E HN 0.266 nan 8.360 nan 0.000 0.458 613 F N 1.498 121.379 119.950 -0.115 0.000 2.113 613 F HA -0.122 4.406 4.527 0.002 0.000 0.297 613 F C 2.241 177.853 175.800 -0.312 0.000 1.103 613 F CA 1.557 59.458 58.000 -0.165 0.000 1.248 613 F CB -0.295 38.645 39.000 -0.099 0.000 0.999 613 F HN -0.018 nan 8.300 nan 0.000 0.475 614 A N -0.678 121.870 122.820 -0.453 0.000 1.972 614 A HA -0.158 4.163 4.320 0.002 0.000 0.219 614 A C 2.293 179.738 177.584 -0.232 0.000 1.169 614 A CA 1.943 53.638 52.037 -0.570 0.000 0.635 614 A CB -1.174 17.429 19.000 -0.662 0.000 0.810 614 A HN 0.434 nan 8.150 nan 0.000 0.446 615 S N -1.879 113.737 115.700 -0.140 0.000 2.453 615 S HA 0.265 4.736 4.470 0.002 0.000 0.231 615 S C 1.536 176.086 174.600 -0.083 0.000 1.005 615 S CA 1.122 59.299 58.200 -0.039 0.000 0.949 615 S CB -0.102 63.101 63.200 0.005 0.000 0.774 615 S HN 1.672 nan 8.310 nan 0.000 0.510 616 G N 0.929 109.617 108.800 -0.187 0.000 2.141 616 G HA2 -0.234 3.727 3.960 0.002 0.000 0.231 616 G HA3 -0.234 3.727 3.960 0.002 0.000 0.231 616 G C 0.745 175.585 174.900 -0.100 0.000 0.984 616 G CA 0.253 45.238 45.100 -0.192 0.000 0.660 616 G HN 0.380 nan 8.290 nan 0.000 0.525 617 R N -0.033 120.432 120.500 -0.058 0.000 2.240 617 R HA 0.331 4.672 4.340 0.002 0.000 0.203 617 R C 1.424 177.746 176.300 0.036 0.000 1.011 617 R CA 1.221 57.321 56.100 -0.001 0.000 1.007 617 R CB 0.173 30.483 30.300 0.016 0.000 0.911 617 R HN 0.521 nan 8.270 nan 0.000 0.468 618 K N 0.000 120.424 120.400 0.039 0.000 2.780 618 K HA 0.000 4.321 4.320 0.002 0.000 0.191 618 K CA 0.000 56.380 56.287 0.155 0.000 0.838 618 K CB 0.000 32.639 32.500 0.232 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543