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 3djy_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIIIATKNGK VRGMQLTVFG GTVTAFLGIP YAQPPLGRLR FKKPQSLTKW DATA SEQUENCE SDIWNATKYA NScCQNIDQS FPGFHGSEMW NPNTDLSEDc LYLNVWIPAP DATA SEQUENCE KPKNATVLIW IYGGGFQTGT SSLHVYDGKF LARVERVIVV SMNYRVGALG DATA SEQUENCE FLALPGNPEA PGNMGLFDQQ LALQWVQKNI AAFGGNPKSV TLFGEXAGAA DATA SEQUENCE SVSLHLLSPG SHSLFTRAIL QSGSFNAPWA VTSLYEARNR TLNLAKLTGc DATA SEQUENCE SRENETEIIK cLRNKDPQEI LLNEAFVVPY GTPLSVNFGP TVDGDFLTDM DATA SEQUENCE PDILLELGQF KKTQILVGVN KDEGTAFLVY GAPGFSKDNN SIITRKEFQE DATA SEQUENCE GLKIFFPGVS EFGKESILFH YTDWVDDQRP ENYREALGDV VGDYNFIcPA DATA SEQUENCE LEFTKKFSEW GNNAFFYYFE HRSSKLPWPE WMGVMHGYEI EFVFGLPLER DATA SEQUENCE RDQYTKAEEI LSRSIVKRWA NFAKYGNPQE TQNQSTSWPV FKSTEQKYLT DATA SEQUENCE LNTESTRIMT KLRAQQcRFW TSFFPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.312 176.300 0.020 0.000 2.045 3 D CA 0.000 54.002 54.000 0.002 0.000 0.868 3 D CB 0.000 40.805 40.800 0.009 0.000 0.688 4 I N 3.182 123.764 120.570 0.020 0.000 2.382 4 I HA 0.540 4.708 4.170 -0.004 0.000 0.285 4 I C -0.473 175.729 176.117 0.143 0.000 1.007 4 I CA -0.763 60.580 61.300 0.071 0.000 1.142 4 I CB 1.166 39.206 38.000 0.067 0.000 1.289 4 I HN 0.278 nan 8.210 nan 0.000 0.453 5 I N 6.610 127.263 120.570 0.139 0.000 2.433 5 I HA 0.492 4.660 4.170 -0.004 0.000 0.292 5 I C -0.555 175.623 176.117 0.102 0.000 1.001 5 I CA -0.298 61.100 61.300 0.163 0.000 1.119 5 I CB 1.556 39.626 38.000 0.117 0.000 1.289 5 I HN 0.317 nan 8.210 nan 0.000 0.438 6 I N 5.022 125.638 120.570 0.076 0.000 2.474 6 I HA 0.542 4.710 4.170 -0.004 0.000 0.294 6 I C 0.178 176.219 176.117 -0.126 0.000 1.005 6 I CA -0.779 60.415 61.300 -0.176 0.000 1.113 6 I CB 1.846 39.449 38.000 -0.662 0.000 1.289 6 I HN 0.574 nan 8.210 nan 0.000 0.436 7 A N 4.818 127.547 122.820 -0.151 0.000 2.269 7 A HA 0.603 4.920 4.320 -0.004 0.000 0.302 7 A C 0.364 177.860 177.584 -0.147 0.000 1.266 7 A CA -0.300 51.676 52.037 -0.101 0.000 0.894 7 A CB 0.188 19.137 19.000 -0.084 0.000 1.147 7 A HN 0.800 nan 8.150 nan 0.000 0.537 8 T N -0.178 114.320 114.554 -0.093 0.000 2.948 8 T HA 0.395 4.743 4.350 -0.004 0.000 0.285 8 T C 0.752 175.352 174.700 -0.166 0.000 1.019 8 T CA -0.719 61.320 62.100 -0.101 0.000 1.013 8 T CB 1.040 69.956 68.868 0.080 0.000 1.117 8 T HN 0.541 nan 8.240 nan 0.000 0.533 9 K N 0.642 120.929 120.400 -0.187 0.000 2.360 9 K HA -0.022 4.295 4.320 -0.004 0.000 0.201 9 K C 1.222 177.689 176.600 -0.222 0.000 1.046 9 K CA 0.927 57.104 56.287 -0.183 0.000 0.945 9 K CB -0.127 32.272 32.500 -0.167 0.000 0.750 9 K HN 0.534 nan 8.250 nan 0.000 0.464 10 N N 0.129 118.647 118.700 -0.304 0.000 2.205 10 N HA 0.067 4.804 4.740 -0.004 0.000 0.201 10 N C 0.554 175.330 175.510 -1.224 0.000 1.128 10 N CA 0.409 53.140 53.050 -0.533 0.000 0.867 10 N CB 1.559 39.855 38.487 -0.317 0.000 0.996 10 N HN 0.207 nan 8.380 nan 0.000 0.503 11 G N 0.608 108.829 108.800 -0.965 0.000 2.369 11 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.293 11 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.293 11 G C -1.689 173.072 174.900 -0.232 0.000 1.301 11 G CA -0.867 43.637 45.100 -0.993 0.000 0.913 11 G HN -0.073 nan 8.290 nan 0.000 0.540 12 K N -0.578 119.910 120.400 0.147 0.000 2.098 12 K HA 0.675 4.992 4.320 -0.004 0.000 0.261 12 K C 0.028 176.997 176.600 0.615 0.000 0.987 12 K CA -0.545 55.931 56.287 0.315 0.000 0.916 12 K CB 2.027 34.668 32.500 0.235 0.000 1.039 12 K HN 1.131 nan 8.250 nan 0.000 0.455 13 V N -0.702 119.495 119.914 0.471 0.000 2.841 13 V HA 0.566 4.684 4.120 -0.004 0.000 0.310 13 V C -0.925 175.457 176.094 0.480 0.000 1.090 13 V CA -1.153 61.478 62.300 0.552 0.000 0.930 13 V CB 1.828 34.015 31.823 0.607 0.000 1.014 13 V HN 0.841 nan 8.190 nan 0.000 0.425 14 R N 2.475 123.216 120.500 0.402 0.000 2.393 14 R HA 0.781 5.119 4.340 -0.004 0.000 0.310 14 R C 0.163 176.539 176.300 0.127 0.000 0.968 14 R CA 0.199 56.453 56.100 0.257 0.000 0.867 14 R CB 1.638 32.016 30.300 0.130 0.000 1.124 14 R HN 1.177 nan 8.270 nan 0.000 0.450 15 G N 3.136 111.814 108.800 -0.203 0.000 2.795 15 G HA2 0.556 4.514 3.960 -0.004 0.000 0.267 15 G HA3 0.556 4.514 3.960 -0.004 0.000 0.267 15 G C -0.586 174.063 174.900 -0.420 0.000 1.362 15 G CA -0.863 43.794 45.100 -0.738 0.000 1.048 15 G HN 0.673 nan 8.290 nan 0.000 0.547 16 M N -1.360 117.984 119.600 -0.428 0.000 2.531 16 M HA 0.576 5.053 4.480 -0.004 0.000 0.286 16 M C -1.581 174.602 176.300 -0.194 0.000 1.232 16 M CA -1.001 54.156 55.300 -0.238 0.000 0.877 16 M CB 2.515 35.003 32.600 -0.186 0.000 1.726 16 M HN 0.252 nan 8.290 nan 0.000 0.463 17 Q N 2.721 122.450 119.800 -0.119 0.000 2.230 17 Q HA 0.742 5.080 4.340 -0.004 0.000 0.253 17 Q C -1.307 174.656 176.000 -0.062 0.000 0.919 17 Q CA -0.366 55.391 55.803 -0.077 0.000 0.908 17 Q CB 2.430 31.139 28.738 -0.049 0.000 1.245 17 Q HN 0.801 nan 8.270 nan 0.000 0.437 18 L N 0.743 121.938 121.223 -0.047 0.000 2.381 18 L HA 0.517 4.855 4.340 -0.004 0.000 0.268 18 L C -0.102 176.735 176.870 -0.054 0.000 0.997 18 L CA -0.848 53.960 54.840 -0.052 0.000 0.818 18 L CB 2.188 44.214 42.059 -0.054 0.000 1.310 18 L HN 0.393 nan 8.230 nan 0.000 0.416 19 T N 2.061 116.581 114.554 -0.056 0.000 2.771 19 T HA 0.550 4.897 4.350 -0.004 0.000 0.291 19 T C -0.282 174.357 174.700 -0.103 0.000 0.954 19 T CA -0.345 61.726 62.100 -0.050 0.000 1.045 19 T CB 1.361 70.216 68.868 -0.021 0.000 0.917 19 T HN 0.260 nan 8.240 nan 0.000 0.484 20 V N 4.401 124.237 119.914 -0.129 0.000 2.569 20 V HA 0.384 4.501 4.120 -0.004 0.000 0.301 20 V C -0.218 175.786 176.094 -0.150 0.000 1.044 20 V CA -1.158 60.955 62.300 -0.312 0.000 0.874 20 V CB 0.720 32.259 31.823 -0.473 0.000 1.002 20 V HN 1.073 nan 8.190 nan 0.000 0.424 21 F N 3.145 123.137 119.950 0.071 0.000 2.829 21 F HA -0.233 4.292 4.527 -0.004 0.000 0.237 21 F C 1.625 177.451 175.800 0.043 0.000 1.017 21 F CA 0.667 58.705 58.000 0.063 0.000 0.882 21 F CB -1.055 37.989 39.000 0.074 0.000 0.795 21 F HN 1.052 nan 8.300 nan 0.000 0.848 22 G N 0.143 109.047 108.800 0.173 0.000 2.283 22 G HA2 0.044 4.001 3.960 -0.004 0.000 0.280 22 G HA3 0.044 4.001 3.960 -0.004 0.000 0.280 22 G C 0.427 175.380 174.900 0.089 0.000 1.029 22 G CA 0.315 45.481 45.100 0.109 0.000 0.840 22 G HN 1.509 nan 8.290 nan 0.000 0.505 23 G N -2.388 106.457 108.800 0.075 0.000 2.788 23 G HA2 0.811 4.768 3.960 -0.004 0.000 0.293 23 G HA3 0.811 4.768 3.960 -0.004 0.000 0.293 23 G C -0.905 174.012 174.900 0.029 0.000 1.392 23 G CA 0.299 45.435 45.100 0.060 0.000 0.810 23 G HN 0.715 nan 8.290 nan 0.000 0.508 24 T N 0.030 114.602 114.554 0.029 0.000 2.824 24 T HA 0.598 4.946 4.350 -0.004 0.000 0.282 24 T C -0.681 174.035 174.700 0.026 0.000 0.993 24 T CA -0.291 61.818 62.100 0.015 0.000 0.967 24 T CB 1.762 70.642 68.868 0.021 0.000 0.960 24 T HN 0.414 nan 8.240 nan 0.000 0.441 25 V N 3.070 122.992 119.914 0.012 0.000 2.581 25 V HA 0.518 4.635 4.120 -0.004 0.000 0.303 25 V C 0.220 176.350 176.094 0.060 0.000 1.041 25 V CA -0.786 61.548 62.300 0.055 0.000 0.907 25 V CB 2.143 33.992 31.823 0.043 0.000 0.994 25 V HN 0.987 nan 8.190 nan 0.000 0.442 26 T N 3.921 118.534 114.554 0.097 0.000 2.767 26 T HA 0.677 5.024 4.350 -0.004 0.000 0.288 26 T C -0.000 174.712 174.700 0.021 0.000 0.963 26 T CA -0.242 61.870 62.100 0.020 0.000 1.019 26 T CB 1.349 70.253 68.868 0.061 0.000 0.923 26 T HN 0.918 nan 8.240 nan 0.000 0.468 27 A N 3.046 125.746 122.820 -0.201 0.000 2.318 27 A HA 0.777 5.094 4.320 -0.004 0.000 0.324 27 A C -0.951 176.333 177.584 -0.500 0.000 1.170 27 A CA -0.724 51.119 52.037 -0.323 0.000 0.810 27 A CB 0.385 19.196 19.000 -0.315 0.000 1.198 27 A HN 0.746 nan 8.150 nan 0.000 0.484 28 F N 2.980 122.757 119.950 -0.289 0.000 2.359 28 F HA 0.389 4.913 4.527 -0.004 0.000 0.369 28 F C -0.152 175.452 175.800 -0.327 0.000 1.084 28 F CA -0.407 57.493 58.000 -0.167 0.000 1.096 28 F CB 1.095 40.113 39.000 0.030 0.000 1.335 28 F HN 0.341 nan 8.300 nan 0.000 0.457 29 L N 2.727 123.813 121.223 -0.229 0.000 2.276 29 L HA 0.597 4.935 4.340 -0.004 0.000 0.286 29 L C 0.953 177.765 176.870 -0.097 0.000 1.061 29 L CA -0.703 53.940 54.840 -0.328 0.000 0.807 29 L CB 1.111 42.827 42.059 -0.571 0.000 1.177 29 L HN 0.867 nan 8.230 nan 0.000 0.429 30 G N 3.889 112.668 108.800 -0.034 0.000 2.289 30 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.280 30 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.280 30 G C -0.185 174.798 174.900 0.137 0.000 1.089 30 G CA -0.456 44.687 45.100 0.070 0.000 0.939 30 G HN 0.528 nan 8.290 nan 0.000 0.499 31 I N 1.542 122.100 120.570 -0.020 0.000 2.441 31 I HA 0.281 4.448 4.170 -0.004 0.000 0.287 31 I C -1.335 174.612 176.117 -0.283 0.000 1.049 31 I CA -2.242 58.892 61.300 -0.275 0.000 1.381 31 I CB 1.066 38.894 38.000 -0.287 0.000 1.409 31 I HN 0.021 nan 8.210 nan 0.000 0.523 32 P HA 0.067 nan 4.420 nan 0.000 0.278 32 P C -0.812 176.258 177.300 -0.384 0.000 1.238 32 P CA 0.104 62.829 63.100 -0.625 0.000 0.794 32 P CB 0.578 31.811 31.700 -0.778 0.000 0.955 33 Y N 0.020 120.053 120.300 -0.445 0.000 2.563 33 Y HA 0.753 5.300 4.550 -0.004 0.000 0.250 33 Y C -0.167 175.673 175.900 -0.100 0.000 1.126 33 Y CA -0.641 57.296 58.100 -0.271 0.000 1.231 33 Y CB 0.136 38.368 38.460 -0.379 0.000 1.288 33 Y HN 0.480 nan 8.280 nan 0.000 0.537 34 A N 0.522 123.053 122.820 -0.482 0.000 2.602 34 A HA 0.530 4.848 4.320 -0.004 0.000 0.290 34 A C -1.264 176.164 177.584 -0.261 0.000 1.114 34 A CA -1.102 50.749 52.037 -0.310 0.000 0.683 34 A CB 1.099 19.857 19.000 -0.404 0.000 1.281 34 A HN 0.263 nan 8.150 nan 0.000 0.416 35 Q N 0.858 120.574 119.800 -0.141 0.000 2.337 35 Q HA 0.287 4.624 4.340 -0.004 0.000 0.270 35 Q C -2.220 173.692 176.000 -0.147 0.000 1.002 35 Q CA -1.190 54.551 55.803 -0.104 0.000 0.888 35 Q CB 0.176 28.885 28.738 -0.048 0.000 1.222 35 Q HN 0.359 nan 8.270 nan 0.000 0.400 36 P HA -0.044 nan 4.420 nan 0.000 0.262 36 P C -2.368 174.878 177.300 -0.091 0.000 1.182 36 P CA -0.662 62.373 63.100 -0.109 0.000 0.761 36 P CB 0.129 31.807 31.700 -0.037 0.000 0.795 37 P HA 0.162 nan 4.420 nan 0.000 0.219 37 P C -0.860 176.377 177.300 -0.104 0.000 1.832 37 P CA 0.246 63.286 63.100 -0.099 0.000 1.014 37 P CB 0.054 31.690 31.700 -0.107 0.000 1.939 38 L N -0.005 121.169 121.223 -0.082 0.000 2.330 38 L HA 0.730 5.068 4.340 -0.004 0.000 0.271 38 L C 1.434 178.260 176.870 -0.074 0.000 1.013 38 L CA -0.440 54.352 54.840 -0.081 0.000 0.816 38 L CB 1.342 43.370 42.059 -0.051 0.000 1.287 38 L HN 0.339 nan 8.230 nan 0.000 0.435 39 G N 1.822 110.574 108.800 -0.079 0.000 2.559 39 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.282 39 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.282 39 G C 0.857 175.724 174.900 -0.055 0.000 1.177 39 G CA 0.521 45.588 45.100 -0.056 0.000 0.960 39 G HN 0.899 nan 8.290 nan 0.000 0.540 40 R N 1.581 122.061 120.500 -0.033 0.000 2.299 40 R HA 0.302 4.640 4.340 -0.004 0.000 0.197 40 R C 2.243 178.529 176.300 -0.024 0.000 0.971 40 R CA 1.421 57.510 56.100 -0.018 0.000 1.030 40 R CB -0.261 30.035 30.300 -0.006 0.000 0.932 40 R HN 0.567 nan 8.270 nan 0.000 0.477 41 L N 0.775 121.969 121.223 -0.048 0.000 2.509 41 L HA 0.173 4.510 4.340 -0.004 0.000 0.222 41 L C 1.414 178.229 176.870 -0.092 0.000 1.123 41 L CA -0.071 54.736 54.840 -0.055 0.000 0.856 41 L CB -0.241 41.782 42.059 -0.059 0.000 0.985 41 L HN 0.116 nan 8.230 nan 0.000 0.456 42 R N 0.655 121.059 120.500 -0.160 0.000 2.538 42 R HA -0.107 4.230 4.340 -0.004 0.000 0.282 42 R C 0.039 176.164 176.300 -0.292 0.000 1.009 42 R CA 0.340 56.228 56.100 -0.354 0.000 1.063 42 R CB 0.134 30.116 30.300 -0.531 0.000 0.945 42 R HN 0.115 nan 8.270 nan 0.000 0.414 43 F N -0.028 119.894 119.950 -0.048 0.000 2.748 43 F HA -0.310 4.214 4.527 -0.004 0.000 0.370 43 F C 0.088 175.859 175.800 -0.049 0.000 0.620 43 F CA 1.033 59.003 58.000 -0.051 0.000 1.233 43 F CB -1.493 37.481 39.000 -0.043 0.000 1.708 43 F HN 0.575 nan 8.300 nan 0.000 0.298 44 K N 0.758 121.205 120.400 0.078 0.000 2.106 44 K HA 0.499 4.817 4.320 -0.004 0.000 0.246 44 K C 0.416 177.008 176.600 -0.014 0.000 0.987 44 K CA -1.080 55.223 56.287 0.027 0.000 0.904 44 K CB 1.111 33.612 32.500 0.002 0.000 1.071 44 K HN -0.041 nan 8.250 nan 0.000 0.453 45 K N 2.408 122.774 120.400 -0.056 0.000 2.518 45 K HA 0.009 4.327 4.320 -0.004 0.000 0.276 45 K C -2.176 174.390 176.600 -0.058 0.000 0.974 45 K CA -0.952 55.275 56.287 -0.100 0.000 0.986 45 K CB -0.021 32.312 32.500 -0.279 0.000 0.901 45 K HN 0.363 nan 8.250 nan 0.000 0.497 46 P HA -0.010 nan 4.420 nan 0.000 0.271 46 P C -1.089 176.201 177.300 -0.018 0.000 1.216 46 P CA -0.055 63.035 63.100 -0.016 0.000 0.776 46 P CB 0.835 32.555 31.700 0.034 0.000 0.881 47 Q N 0.913 120.693 119.800 -0.033 0.000 2.274 47 Q HA 0.314 4.651 4.340 -0.004 0.000 0.260 47 Q C 0.586 176.585 176.000 -0.001 0.000 0.974 47 Q CA -0.528 55.264 55.803 -0.017 0.000 0.876 47 Q CB 1.544 30.268 28.738 -0.023 0.000 1.297 47 Q HN 0.566 nan 8.270 nan 0.000 0.446 48 S N 1.129 116.844 115.700 0.026 0.000 2.596 48 S HA 0.303 4.770 4.470 -0.004 0.000 0.260 48 S C 0.122 174.752 174.600 0.049 0.000 1.336 48 S CA -0.686 57.548 58.200 0.056 0.000 0.993 48 S CB 0.463 63.704 63.200 0.069 0.000 0.923 48 S HN 0.461 nan 8.310 nan 0.000 0.567 49 L N 2.327 123.600 121.223 0.083 0.000 2.276 49 L HA 0.342 4.680 4.340 -0.004 0.000 0.286 49 L C 1.577 178.501 176.870 0.090 0.000 1.061 49 L CA 0.346 55.241 54.840 0.091 0.000 0.807 49 L CB 0.666 42.818 42.059 0.154 0.000 1.177 49 L HN 1.096 nan 8.230 nan 0.000 0.429 50 T N 1.719 116.328 114.554 0.091 0.000 2.652 50 T HA -0.104 4.243 4.350 -0.004 0.000 0.267 50 T C 0.506 175.253 174.700 0.078 0.000 1.039 50 T CA 1.024 63.172 62.100 0.081 0.000 1.153 50 T CB -0.293 68.631 68.868 0.093 0.000 0.863 50 T HN 0.663 nan 8.240 nan 0.000 0.428 51 K N -0.318 120.169 120.400 0.145 0.000 4.260 51 K HA -0.014 4.304 4.320 -0.004 0.000 0.975 51 K C -1.538 175.164 176.600 0.171 0.000 1.500 51 K CA -0.334 55.979 56.287 0.042 0.000 1.221 51 K CB -0.956 31.492 32.500 -0.086 0.000 3.284 51 K HN 0.648 nan 8.250 nan 0.000 0.185 52 W N 2.896 124.264 121.300 0.114 0.000 2.671 52 W HA 0.793 5.451 4.660 -0.004 0.000 0.360 52 W C -0.290 176.299 176.519 0.117 0.000 1.128 52 W CA -0.157 57.272 57.345 0.140 0.000 1.184 52 W CB 0.959 30.559 29.460 0.233 0.000 1.415 52 W HN 0.758 nan 8.180 nan 0.000 0.604 53 S N 0.494 116.372 115.700 0.297 0.000 2.715 53 S HA 0.750 5.218 4.470 -0.004 0.000 0.307 53 S C -0.624 174.175 174.600 0.333 0.000 1.119 53 S CA -0.184 58.128 58.200 0.186 0.000 0.937 53 S CB 1.337 64.597 63.200 0.100 0.000 1.150 53 S HN 0.799 nan 8.310 nan 0.000 0.521 54 D N -0.603 119.936 120.400 0.232 0.000 5.703 54 D HA -0.152 4.486 4.640 -0.004 0.000 0.317 54 D C -0.861 175.662 176.300 0.371 0.000 2.508 54 D CA 1.108 55.248 54.000 0.233 0.000 1.333 54 D CB -0.666 40.240 40.800 0.177 0.000 1.145 54 D HN 0.742 nan 8.370 nan 0.000 1.293 55 I N 0.585 121.320 120.570 0.275 0.000 2.312 55 I HA 0.136 4.303 4.170 -0.004 0.000 0.290 55 I C 0.344 176.615 176.117 0.257 0.000 1.008 55 I CA -0.678 60.811 61.300 0.315 0.000 1.226 55 I CB 0.936 39.052 38.000 0.193 0.000 1.371 55 I HN 0.238 nan 8.210 nan 0.000 0.468 56 W N 7.435 128.829 121.300 0.157 0.000 2.368 56 W HA 0.124 4.782 4.660 -0.004 0.000 0.316 56 W C -0.462 176.056 176.519 -0.001 0.000 1.375 56 W CA -0.193 57.071 57.345 -0.136 0.000 1.261 56 W CB 0.556 29.697 29.460 -0.532 0.000 1.298 56 W HN 0.486 nan 8.180 nan 0.000 0.539 57 N N 5.042 123.595 118.700 -0.244 0.000 2.415 57 N HA 0.239 4.977 4.740 -0.004 0.000 0.246 57 N C -0.237 175.307 175.510 0.057 0.000 1.078 57 N CA 0.040 53.050 53.050 -0.065 0.000 0.942 57 N CB 1.432 39.811 38.487 -0.180 0.000 1.140 57 N HN 0.389 nan 8.380 nan 0.000 0.501 58 A N 1.852 124.828 122.820 0.261 0.000 3.095 58 A HA 0.288 4.606 4.320 -0.004 0.000 0.301 58 A C 0.949 178.541 177.584 0.015 0.000 1.432 58 A CA -0.482 51.706 52.037 0.252 0.000 1.140 58 A CB -0.535 18.683 19.000 0.363 0.000 1.174 58 A HN 0.569 nan 8.150 nan 0.000 0.546 59 T N -2.514 112.009 114.554 -0.052 0.000 3.058 59 T HA 0.315 4.662 4.350 -0.004 0.000 0.278 59 T C 0.248 174.860 174.700 -0.146 0.000 0.974 59 T CA -0.033 61.994 62.100 -0.122 0.000 0.893 59 T CB -0.367 68.438 68.868 -0.105 0.000 1.138 59 T HN 0.696 nan 8.240 nan 0.000 0.529 60 K N -0.018 120.300 120.400 -0.136 0.000 2.536 60 K HA 0.600 4.917 4.320 -0.004 0.000 0.269 60 K C -1.607 174.916 176.600 -0.128 0.000 0.965 60 K CA -1.174 55.029 56.287 -0.141 0.000 0.860 60 K CB 0.945 33.401 32.500 -0.073 0.000 1.423 60 K HN -0.081 nan 8.250 nan 0.000 0.438 61 Y N 1.094 121.365 120.300 -0.049 0.000 2.578 61 Y HA 0.219 4.766 4.550 -0.004 0.000 0.339 61 Y C 1.070 176.916 175.900 -0.090 0.000 1.231 61 Y CA 0.605 58.678 58.100 -0.045 0.000 1.461 61 Y CB 0.682 39.135 38.460 -0.012 0.000 1.323 61 Y HN 0.797 nan 8.280 nan 0.000 0.590 62 A N 2.782 125.636 122.820 0.057 0.000 2.250 62 A HA 0.285 4.603 4.320 -0.004 0.000 0.283 62 A C 0.051 177.592 177.584 -0.072 0.000 1.206 62 A CA -0.903 51.031 52.037 -0.173 0.000 0.840 62 A CB 0.083 18.733 19.000 -0.584 0.000 1.220 62 A HN 0.796 nan 8.150 nan 0.000 0.505 63 N N 0.588 119.218 118.700 -0.116 0.000 2.441 63 N HA 0.136 4.874 4.740 -0.004 0.000 0.251 63 N C -0.063 175.467 175.510 0.033 0.000 1.242 63 N CA 0.345 53.380 53.050 -0.025 0.000 0.898 63 N CB 0.356 38.844 38.487 0.002 0.000 1.100 63 N HN 0.509 nan 8.380 nan 0.000 0.443 64 S N 0.660 116.366 115.700 0.010 0.000 2.617 64 S HA 0.255 4.722 4.470 -0.004 0.000 0.269 64 S C 0.481 175.094 174.600 0.022 0.000 1.292 64 S CA -0.774 57.431 58.200 0.007 0.000 1.010 64 S CB 0.718 63.889 63.200 -0.048 0.000 0.944 64 S HN 0.495 nan 8.310 nan 0.000 0.536 65 c N 1.575 120.191 118.600 0.027 0.000 2.700 65 c HA 0.214 4.781 4.570 -0.004 0.000 0.397 65 c C 1.208 175.303 174.090 0.009 0.000 1.301 65 c CA -1.057 55.288 56.329 0.027 0.000 2.219 65 c CB -0.792 41.740 42.510 0.038 0.000 2.699 65 c HN 0.825 nan 8.230 nan 0.000 0.669 66 C N 3.092 122.396 119.300 0.008 0.000 2.657 66 C HA 0.440 4.897 4.460 -0.004 0.000 0.420 66 C C 0.265 175.264 174.990 0.014 0.000 1.323 66 C CA 0.162 59.182 59.018 0.004 0.000 1.894 66 C CB -1.574 26.163 27.740 -0.005 0.000 2.681 66 C HN 0.973 nan 8.230 nan 0.000 0.613 67 Q N 2.077 121.884 119.800 0.012 0.000 2.617 67 Q HA 0.303 4.640 4.340 -0.004 0.000 0.270 67 Q C -1.584 174.426 176.000 0.018 0.000 0.967 67 Q CA -0.785 55.032 55.803 0.022 0.000 0.887 67 Q CB 0.649 29.397 28.738 0.017 0.000 1.516 67 Q HN 0.648 nan 8.270 nan 0.000 0.395 68 N N 0.812 119.527 118.700 0.024 0.000 2.415 68 N HA 0.386 5.123 4.740 -0.004 0.000 0.248 68 N C -0.781 174.744 175.510 0.024 0.000 1.271 68 N CA 0.249 53.312 53.050 0.021 0.000 0.913 68 N CB 0.473 38.970 38.487 0.017 0.000 1.129 68 N HN 0.451 nan 8.380 nan 0.000 0.444 69 I N 0.183 120.771 120.570 0.030 0.000 2.740 69 I HA 0.079 4.246 4.170 -0.004 0.000 0.303 69 I C -0.036 176.119 176.117 0.063 0.000 1.044 69 I CA -0.746 60.579 61.300 0.041 0.000 1.064 69 I CB 1.586 39.606 38.000 0.034 0.000 1.249 69 I HN 0.340 nan 8.210 nan 0.000 0.433 70 D N 4.030 124.487 120.400 0.096 0.000 2.352 70 D HA 0.160 4.798 4.640 -0.004 0.000 0.245 70 D C -0.143 176.241 176.300 0.140 0.000 1.224 70 D CA 0.234 54.322 54.000 0.147 0.000 0.879 70 D CB 0.720 41.654 40.800 0.223 0.000 1.057 70 D HN 0.464 nan 8.370 nan 0.000 0.491 71 Q N 1.917 121.772 119.800 0.092 0.000 2.172 71 Q HA 0.159 4.496 4.340 -0.004 0.000 0.217 71 Q C 1.269 177.252 176.000 -0.029 0.000 0.832 71 Q CA -0.251 55.581 55.803 0.047 0.000 1.010 71 Q CB 0.679 29.435 28.738 0.029 0.000 1.133 71 Q HN 0.329 nan 8.270 nan 0.000 0.489 72 S N 0.326 115.969 115.700 -0.095 0.000 2.383 72 S HA -0.014 4.454 4.470 -0.004 0.000 0.227 72 S C 0.187 174.340 174.600 -0.745 0.000 1.026 72 S CA 0.944 58.839 58.200 -0.509 0.000 0.981 72 S CB 0.116 62.828 63.200 -0.815 0.000 0.818 72 S HN 0.331 nan 8.310 nan 0.000 0.472 73 F N 1.234 121.253 119.950 0.115 0.000 2.584 73 F HA 0.418 4.942 4.527 -0.004 0.000 0.328 73 F C -2.948 172.923 175.800 0.117 0.000 1.407 73 F CA -2.864 55.191 58.000 0.092 0.000 1.145 73 F CB 0.188 39.263 39.000 0.125 0.000 1.440 73 F HN -0.155 nan 8.300 nan 0.000 0.580 74 P HA 0.176 nan 4.420 nan 0.000 0.264 74 P C 1.039 178.424 177.300 0.143 0.000 1.183 74 P CA 1.156 64.333 63.100 0.128 0.000 0.763 74 P CB 0.852 32.594 31.700 0.071 0.000 0.807 75 G N 1.798 110.669 108.800 0.119 0.000 2.199 75 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.254 75 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.254 75 G C -0.114 174.877 174.900 0.152 0.000 0.982 75 G CA -0.394 44.767 45.100 0.102 0.000 0.632 75 G HN 0.530 nan 8.290 nan 0.000 0.529 76 F N 1.966 121.917 119.950 0.001 0.000 2.391 76 F HA 0.697 5.221 4.527 -0.004 0.000 0.359 76 F C 1.268 177.010 175.800 -0.097 0.000 1.122 76 F CA -1.171 56.778 58.000 -0.085 0.000 1.120 76 F CB 0.984 39.898 39.000 -0.144 0.000 1.142 76 F HN 0.146 nan 8.300 nan 0.000 0.483 77 H N 4.119 122.801 119.070 -0.645 0.000 2.387 77 H HA -0.041 4.513 4.556 -0.004 0.000 0.299 77 H C 2.137 176.961 175.328 -0.841 0.000 1.099 77 H CA 2.014 57.692 56.048 -0.617 0.000 1.315 77 H CB -0.231 29.256 29.762 -0.459 0.000 1.380 77 H HN 0.795 nan 8.280 nan 0.000 0.513 78 G N -0.989 106.723 108.800 -1.813 0.000 2.469 78 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.219 78 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.219 78 G C 1.904 176.624 174.900 -0.300 0.000 1.150 78 G CA 1.496 45.712 45.100 -1.473 0.000 0.763 78 G HN 0.597 nan 8.290 nan 0.000 0.561 79 S N -0.118 115.461 115.700 -0.201 0.000 2.441 79 S HA 0.117 4.585 4.470 -0.004 0.000 0.224 79 S C 1.890 176.632 174.600 0.237 0.000 1.043 79 S CA 0.856 59.331 58.200 0.458 0.000 0.948 79 S CB -0.118 63.509 63.200 0.712 0.000 0.810 79 S HN 0.482 nan 8.310 nan 0.000 0.504 80 E N 2.188 122.382 120.200 -0.011 0.000 2.204 80 E HA -0.101 4.247 4.350 -0.004 0.000 0.194 80 E C 2.140 178.626 176.600 -0.189 0.000 0.989 80 E CA 1.335 57.711 56.400 -0.040 0.000 0.824 80 E CB -0.496 29.188 29.700 -0.027 0.000 0.756 80 E HN 0.813 nan 8.360 nan 0.000 0.477 81 M N -1.275 118.035 119.600 -0.484 0.000 2.337 81 M HA -0.138 4.339 4.480 -0.004 0.000 0.261 81 M C 1.120 177.009 176.300 -0.685 0.000 1.067 81 M CA 1.574 56.452 55.300 -0.702 0.000 1.074 81 M CB -0.601 31.300 32.600 -1.166 0.000 1.395 81 M HN 0.058 nan 8.290 nan 0.000 0.431 82 W N 1.141 122.343 121.300 -0.164 0.000 3.077 82 W HA 0.250 4.907 4.660 -0.004 0.000 0.266 82 W C 0.472 176.918 176.519 -0.122 0.000 1.300 82 W CA -0.865 56.392 57.345 -0.146 0.000 1.586 82 W CB -0.239 29.174 29.460 -0.077 0.000 1.103 82 W HN 0.119 nan 8.180 nan 0.000 0.652 83 N N 1.727 120.459 118.700 0.053 0.000 2.482 83 N HA 0.116 4.854 4.740 -0.004 0.000 0.260 83 N C -2.350 173.128 175.510 -0.054 0.000 1.236 83 N CA -1.240 51.822 53.050 0.020 0.000 0.938 83 N CB -0.206 38.295 38.487 0.024 0.000 1.128 83 N HN -0.307 nan 8.380 nan 0.000 0.448 84 P HA 0.057 nan 4.420 nan 0.000 0.267 84 P C 0.182 177.425 177.300 -0.096 0.000 1.200 84 P CA 0.055 63.100 63.100 -0.093 0.000 0.772 84 P CB 0.341 31.998 31.700 -0.071 0.000 0.855 85 N N -0.440 118.184 118.700 -0.126 0.000 2.299 85 N HA 0.066 4.804 4.740 -0.004 0.000 0.246 85 N C -0.656 174.796 175.510 -0.098 0.000 1.254 85 N CA -0.297 52.684 53.050 -0.115 0.000 0.879 85 N CB -0.127 38.272 38.487 -0.148 0.000 1.214 85 N HN 0.379 nan 8.380 nan 0.000 0.510 86 T N -3.445 111.059 114.554 -0.084 0.000 2.901 86 T HA 0.363 4.711 4.350 -0.004 0.000 0.293 86 T C -0.656 174.020 174.700 -0.041 0.000 1.084 86 T CA -0.754 61.315 62.100 -0.051 0.000 1.008 86 T CB 1.791 70.637 68.868 -0.036 0.000 1.170 86 T HN -0.100 nan 8.240 nan 0.000 0.509 87 D N 1.362 121.743 120.400 -0.031 0.000 2.548 87 D HA 0.088 4.725 4.640 -0.004 0.000 0.231 87 D C 0.307 176.595 176.300 -0.020 0.000 1.142 87 D CA 0.451 54.436 54.000 -0.025 0.000 0.866 87 D CB 0.526 41.312 40.800 -0.024 0.000 1.190 87 D HN 0.416 nan 8.370 nan 0.000 0.469 88 L N 1.415 122.629 121.223 -0.015 0.000 2.417 88 L HA 0.323 4.660 4.340 -0.004 0.000 0.268 88 L C 0.757 177.626 176.870 -0.002 0.000 1.158 88 L CA 0.056 54.891 54.840 -0.008 0.000 0.819 88 L CB 1.095 43.150 42.059 -0.008 0.000 1.112 88 L HN 0.301 nan 8.230 nan 0.000 0.458 89 S N 0.139 115.843 115.700 0.007 0.000 2.608 89 S HA 0.119 4.587 4.470 -0.004 0.000 0.285 89 S C 0.108 174.715 174.600 0.012 0.000 1.108 89 S CA -0.681 57.524 58.200 0.009 0.000 0.858 89 S CB 1.328 64.540 63.200 0.020 0.000 1.077 89 S HN 0.756 nan 8.310 nan 0.000 0.450 90 E N 0.988 121.184 120.200 -0.006 0.000 2.338 90 E HA -0.092 4.255 4.350 -0.004 0.000 0.197 90 E C -0.228 176.372 176.600 -0.002 0.000 1.007 90 E CA 0.676 57.062 56.400 -0.023 0.000 0.849 90 E CB 0.052 29.718 29.700 -0.058 0.000 0.774 90 E HN 0.523 nan 8.360 nan 0.000 0.506 91 D N 0.319 120.742 120.400 0.037 0.000 2.522 91 D HA 0.008 4.646 4.640 -0.004 0.000 0.218 91 D C 0.105 176.535 176.300 0.216 0.000 1.149 91 D CA -0.368 53.688 54.000 0.093 0.000 0.981 91 D CB -0.092 40.772 40.800 0.105 0.000 1.041 91 D HN 0.126 nan 8.370 nan 0.000 0.518 92 c N 2.055 120.759 118.600 0.172 0.000 3.657 92 c HA 0.397 4.965 4.570 -0.004 0.000 0.291 92 c C 0.735 174.961 174.090 0.226 0.000 1.572 92 c CA -0.666 55.817 56.329 0.258 0.000 1.818 92 c CB -1.279 41.311 42.510 0.132 0.000 2.903 92 c HN 0.419 nan 8.230 nan 0.000 0.632 93 L N 2.525 123.649 121.223 -0.165 0.000 2.384 93 L HA 0.384 4.722 4.340 -0.004 0.000 0.258 93 L C -0.866 175.486 176.870 -0.863 0.000 1.266 93 L CA 0.487 55.017 54.840 -0.516 0.000 1.162 93 L CB -0.779 40.825 42.059 -0.758 0.000 1.375 93 L HN 0.385 nan 8.230 nan 0.000 0.420 94 Y N 1.607 121.936 120.300 0.049 0.000 2.605 94 Y HA 0.699 5.247 4.550 -0.004 0.000 0.343 94 Y C -0.049 175.985 175.900 0.224 0.000 1.036 94 Y CA -1.254 56.912 58.100 0.109 0.000 1.065 94 Y CB 1.891 40.370 38.460 0.032 0.000 1.288 94 Y HN 0.162 nan 8.280 nan 0.000 0.481 95 L N -0.442 120.884 121.223 0.171 0.000 2.341 95 L HA 0.790 5.127 4.340 -0.004 0.000 0.254 95 L C -1.372 175.444 176.870 -0.090 0.000 1.040 95 L CA -1.089 53.741 54.840 -0.017 0.000 0.837 95 L CB 1.822 43.707 42.059 -0.291 0.000 1.425 95 L HN 0.456 nan 8.230 nan 0.000 0.414 96 N N -0.094 118.544 118.700 -0.102 0.000 2.240 96 N HA 0.771 5.508 4.740 -0.004 0.000 0.302 96 N C -1.498 173.849 175.510 -0.272 0.000 1.106 96 N CA -0.439 52.449 53.050 -0.270 0.000 0.778 96 N CB 2.877 41.119 38.487 -0.408 0.000 1.431 96 N HN 0.511 nan 8.380 nan 0.000 0.479 97 V N 1.128 120.835 119.914 -0.344 0.000 2.638 97 V HA 0.494 4.611 4.120 -0.004 0.000 0.306 97 V C -0.939 175.108 176.094 -0.079 0.000 1.052 97 V CA -0.778 61.439 62.300 -0.139 0.000 0.885 97 V CB 2.426 34.083 31.823 -0.278 0.000 0.999 97 V HN 0.548 nan 8.190 nan 0.000 0.424 98 W N 5.645 127.040 121.300 0.159 0.000 2.656 98 W HA 0.749 5.406 4.660 -0.004 0.000 0.327 98 W C -0.451 176.170 176.519 0.169 0.000 1.041 98 W CA -0.547 56.897 57.345 0.165 0.000 1.229 98 W CB 2.151 31.672 29.460 0.102 0.000 1.397 98 W HN 0.613 nan 8.180 nan 0.000 0.479 99 I N 1.418 122.232 120.570 0.408 0.000 2.689 99 I HA 0.641 4.808 4.170 -0.004 0.000 0.299 99 I C -2.619 173.643 176.117 0.241 0.000 1.059 99 I CA -3.189 58.300 61.300 0.313 0.000 1.055 99 I CB 2.246 40.456 38.000 0.350 0.000 1.243 99 I HN -0.046 nan 8.210 nan 0.000 0.425 100 P HA 0.263 nan 4.420 nan 0.000 0.272 100 P C -1.021 176.357 177.300 0.130 0.000 1.223 100 P CA -0.204 62.977 63.100 0.135 0.000 0.784 100 P CB 0.916 32.683 31.700 0.112 0.000 0.923 101 A N 3.343 126.224 122.820 0.101 0.000 2.331 101 A HA 0.679 4.997 4.320 -0.004 0.000 0.320 101 A C -2.288 175.339 177.584 0.072 0.000 1.138 101 A CA -1.531 50.558 52.037 0.087 0.000 0.790 101 A CB 0.102 19.145 19.000 0.071 0.000 1.206 101 A HN 0.411 nan 8.150 nan 0.000 0.470 102 P HA 0.145 nan 4.420 nan 0.000 0.274 102 P C -0.402 176.949 177.300 0.085 0.000 1.231 102 P CA -0.527 62.615 63.100 0.070 0.000 0.790 102 P CB 0.561 32.295 31.700 0.057 0.000 0.951 103 K N 2.848 123.306 120.400 0.095 0.000 2.472 103 K HA -0.058 4.259 4.320 -0.004 0.000 0.269 103 K C -1.660 174.994 176.600 0.090 0.000 1.056 103 K CA -0.505 55.847 56.287 0.108 0.000 1.158 103 K CB -0.229 32.328 32.500 0.095 0.000 0.821 103 K HN 0.391 nan 8.250 nan 0.000 0.486 104 P HA 0.071 nan 4.420 nan 0.000 0.275 104 P C -0.120 177.222 177.300 0.070 0.000 1.266 104 P CA -0.284 62.865 63.100 0.081 0.000 0.793 104 P CB 0.755 32.509 31.700 0.089 0.000 1.074 105 K N -0.429 120.006 120.400 0.058 0.000 2.244 105 K HA 0.069 4.386 4.320 -0.004 0.000 0.200 105 K C 0.420 177.047 176.600 0.044 0.000 1.052 105 K CA 0.809 57.124 56.287 0.047 0.000 0.980 105 K CB 0.013 32.537 32.500 0.040 0.000 0.838 105 K HN 0.405 nan 8.250 nan 0.000 0.481 106 N N 0.067 118.795 118.700 0.046 0.000 2.820 106 N HA 0.122 4.859 4.740 -0.004 0.000 0.209 106 N C -1.654 173.878 175.510 0.037 0.000 1.406 106 N CA -0.006 53.068 53.050 0.039 0.000 0.916 106 N CB 0.559 39.065 38.487 0.031 0.000 1.532 106 N HN 0.048 nan 8.380 nan 0.000 0.559 107 A N 0.205 123.053 122.820 0.047 0.000 2.351 107 A HA 0.566 4.883 4.320 -0.004 0.000 0.257 107 A C 0.497 178.094 177.584 0.021 0.000 1.087 107 A CA 0.040 52.100 52.037 0.039 0.000 0.798 107 A CB 0.248 19.285 19.000 0.062 0.000 1.033 107 A HN 0.336 nan 8.150 nan 0.000 0.488 108 T N 1.127 115.675 114.554 -0.010 0.000 2.919 108 T HA 0.389 4.737 4.350 -0.004 0.000 0.302 108 T C 0.006 174.705 174.700 -0.002 0.000 1.031 108 T CA 0.099 62.179 62.100 -0.034 0.000 1.127 108 T CB 0.376 69.181 68.868 -0.105 0.000 0.952 108 T HN 0.408 nan 8.240 nan 0.000 0.540 109 V N 4.958 124.879 119.914 0.013 0.000 2.398 109 V HA 0.374 4.492 4.120 -0.004 0.000 0.286 109 V C -0.409 175.714 176.094 0.049 0.000 1.026 109 V CA -0.837 61.494 62.300 0.052 0.000 0.868 109 V CB 1.395 33.261 31.823 0.072 0.000 0.982 109 V HN 0.559 nan 8.190 nan 0.000 0.443 110 L N 6.361 127.627 121.223 0.071 0.000 2.280 110 L HA 0.532 4.870 4.340 -0.004 0.000 0.287 110 L C -0.183 176.892 176.870 0.341 0.000 1.023 110 L CA 0.160 55.049 54.840 0.081 0.000 0.819 110 L CB 1.185 43.147 42.059 -0.161 0.000 1.212 110 L HN 0.470 nan 8.230 nan 0.000 0.420 111 I N 3.334 124.130 120.570 0.377 0.000 2.307 111 I HA 0.168 4.336 4.170 -0.004 0.000 0.289 111 I C -0.445 175.938 176.117 0.443 0.000 1.021 111 I CA -0.495 61.021 61.300 0.360 0.000 1.224 111 I CB 0.822 38.906 38.000 0.140 0.000 1.376 111 I HN 0.628 nan 8.210 nan 0.000 0.470 112 W N 8.593 129.998 121.300 0.176 0.000 2.316 112 W HA 0.530 5.188 4.660 -0.005 0.000 0.311 112 W C -1.400 175.013 176.519 -0.177 0.000 1.217 112 W CA -0.555 56.642 57.345 -0.246 0.000 1.199 112 W CB 1.074 30.390 29.460 -0.239 0.000 1.202 112 W HN 0.350 nan 8.180 nan 0.000 0.528 113 I N 8.847 128.777 120.570 -1.067 0.000 2.410 113 I HA 0.088 4.256 4.170 -0.004 0.000 0.286 113 I C -0.378 175.000 176.117 -1.231 0.000 1.009 113 I CA -1.159 59.610 61.300 -0.885 0.000 1.111 113 I CB 0.940 38.583 38.000 -0.595 0.000 1.262 113 I HN 0.291 nan 8.210 nan 0.000 0.443 114 Y N 4.465 124.380 120.300 -0.641 0.000 2.379 114 Y HA 0.719 5.266 4.550 -0.004 0.000 0.337 114 Y C 0.719 176.492 175.900 -0.213 0.000 1.238 114 Y CA -0.952 56.880 58.100 -0.446 0.000 1.405 114 Y CB -0.005 38.419 38.460 -0.061 0.000 1.310 114 Y HN 0.543 nan 8.280 nan 0.000 0.569 115 G N -0.571 108.278 108.800 0.082 0.000 2.532 115 G HA2 0.480 4.437 3.960 -0.004 0.000 0.291 115 G HA3 0.480 4.437 3.960 -0.004 0.000 0.291 115 G C 0.327 175.288 174.900 0.101 0.000 1.349 115 G CA -0.843 44.255 45.100 -0.003 0.000 1.038 115 G HN 1.716 nan 8.290 nan 0.000 0.518 116 G N -2.957 105.803 108.800 -0.067 0.000 2.363 116 G HA2 0.416 4.374 3.960 -0.004 0.000 0.213 116 G HA3 0.416 4.374 3.960 -0.004 0.000 0.213 116 G C 1.009 175.846 174.900 -0.105 0.000 1.028 116 G CA 0.763 45.832 45.100 -0.052 0.000 0.822 116 G HN 2.327 nan 8.290 nan 0.000 0.536 117 G N -0.366 108.286 108.800 -0.247 0.000 2.166 117 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.260 117 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.260 117 G C 0.907 175.801 174.900 -0.009 0.000 0.986 117 G CA 0.716 45.684 45.100 -0.220 0.000 0.683 117 G HN 1.717 nan 8.290 nan 0.000 0.527 118 F N -2.444 117.515 119.950 0.015 0.000 2.935 118 F HA -0.261 4.263 4.527 -0.005 0.000 0.317 118 F C 1.696 177.561 175.800 0.108 0.000 0.699 118 F CA 1.939 59.948 58.000 0.014 0.000 1.127 118 F CB -1.538 37.235 39.000 -0.378 0.000 1.491 118 F HN 0.431 nan 8.300 nan 0.000 0.337 119 Q N -0.798 119.123 119.800 0.202 0.000 2.280 119 Q HA 0.300 4.637 4.340 -0.004 0.000 0.244 119 Q C 1.082 177.153 176.000 0.119 0.000 0.847 119 Q CA 1.331 57.239 55.803 0.175 0.000 0.945 119 Q CB 1.104 29.912 28.738 0.116 0.000 1.115 119 Q HN 0.570 nan 8.270 nan 0.000 0.513 120 T N -3.146 111.461 114.554 0.088 0.000 2.816 120 T HA 0.791 5.139 4.350 -0.004 0.000 0.299 120 T C -0.063 174.636 174.700 -0.001 0.000 1.230 120 T CA -0.359 61.759 62.100 0.031 0.000 1.007 120 T CB 2.369 71.242 68.868 0.009 0.000 1.289 120 T HN 0.302 nan 8.240 nan 0.000 0.508 121 G N -0.654 108.058 108.800 -0.146 0.000 2.334 121 G HA2 0.448 4.405 3.960 -0.004 0.000 0.566 121 G HA3 0.448 4.405 3.960 -0.004 0.000 0.566 121 G C -0.710 173.655 174.900 -0.892 0.000 1.413 121 G CA 0.005 44.844 45.100 -0.435 0.000 0.993 121 G HN 1.635 nan 8.290 nan 0.000 0.642 122 T N -1.748 112.180 114.554 -1.044 0.000 2.886 122 T HA 0.624 4.971 4.350 -0.004 0.000 0.330 122 T C 1.399 175.939 174.700 -0.267 0.000 1.488 122 T CA 0.982 62.634 62.100 -0.746 0.000 1.054 122 T CB 1.109 69.802 68.868 -0.292 0.000 1.348 122 T HN 2.004 nan 8.240 nan 0.000 0.489 123 S N 1.210 116.997 115.700 0.143 0.000 2.555 123 S HA 0.001 4.469 4.470 -0.004 0.000 0.230 123 S C 1.549 176.300 174.600 0.252 0.000 0.978 123 S CA 0.918 59.382 58.200 0.440 0.000 0.934 123 S CB -0.346 63.163 63.200 0.514 0.000 0.766 123 S HN 0.818 nan 8.310 nan 0.000 0.533 124 S N 1.021 116.649 115.700 -0.120 0.000 2.577 124 S HA 0.383 4.851 4.470 -0.004 0.000 0.219 124 S C 0.496 174.774 174.600 -0.536 0.000 0.962 124 S CA -0.691 57.085 58.200 -0.706 0.000 0.921 124 S CB -0.567 61.922 63.200 -1.184 0.000 0.789 124 S HN 0.439 nan 8.310 nan 0.000 0.497 125 L N 1.818 122.826 121.223 -0.359 0.000 2.499 125 L HA 0.101 4.439 4.340 -0.004 0.000 0.281 125 L C 2.105 178.726 176.870 -0.416 0.000 1.234 125 L CA -0.050 54.498 54.840 -0.488 0.000 0.839 125 L CB 0.069 41.624 42.059 -0.840 0.000 1.104 125 L HN 0.309 nan 8.230 nan 0.000 0.500 126 H N 2.116 120.930 119.070 -0.428 0.000 2.423 126 H HA -0.109 4.445 4.556 -0.004 0.000 0.297 126 H C 1.539 176.651 175.328 -0.360 0.000 1.075 126 H CA 1.878 57.754 56.048 -0.288 0.000 1.342 126 H CB 0.085 29.714 29.762 -0.221 0.000 1.395 126 H HN 0.439 nan 8.280 nan 0.000 0.530 127 V N -1.585 117.905 119.914 -0.708 0.000 3.217 127 V HA -0.055 4.062 4.120 -0.004 0.000 0.264 127 V C 0.734 176.281 176.094 -0.911 0.000 1.135 127 V CA 0.847 62.697 62.300 -0.750 0.000 1.142 127 V CB -1.076 30.358 31.823 -0.647 0.000 0.754 127 V HN 0.266 nan 8.190 nan 0.000 0.484 128 Y N 0.132 119.842 120.300 -0.984 0.000 2.658 128 Y HA 0.470 5.018 4.550 -0.004 0.000 0.276 128 Y C 0.724 176.009 175.900 -1.025 0.000 1.167 128 Y CA -2.019 55.133 58.100 -1.580 0.000 1.230 128 Y CB -0.772 37.190 38.460 -0.829 0.000 1.144 128 Y HN 0.227 nan 8.280 nan 0.000 0.529 129 D N 0.777 120.842 120.400 -0.558 0.000 2.346 129 D HA 0.103 4.741 4.640 -0.004 0.000 0.260 129 D C 1.354 177.280 176.300 -0.624 0.000 1.252 129 D CA 0.273 54.038 54.000 -0.391 0.000 0.895 129 D CB 1.330 42.039 40.800 -0.152 0.000 1.097 129 D HN 0.474 nan 8.370 nan 0.000 0.489 130 G N 3.686 111.580 108.800 -1.510 0.000 2.956 130 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.207 130 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.207 130 G C 1.361 175.670 174.900 -0.986 0.000 1.162 130 G CA 0.267 44.742 45.100 -1.042 0.000 0.796 130 G HN 0.578 nan 8.290 nan 0.000 0.527 131 K N -0.337 119.340 120.400 -1.206 0.000 2.217 131 K HA 0.033 4.351 4.320 -0.004 0.000 0.202 131 K C 1.627 177.884 176.600 -0.572 0.000 1.051 131 K CA 0.628 56.445 56.287 -0.784 0.000 0.952 131 K CB -0.383 31.724 32.500 -0.654 0.000 0.736 131 K HN 0.235 nan 8.250 nan 0.000 0.453 132 F N 1.944 121.752 119.950 -0.237 0.000 2.146 132 F HA -0.013 4.511 4.527 -0.004 0.000 0.298 132 F C 2.183 177.959 175.800 -0.041 0.000 1.096 132 F CA 0.779 58.702 58.000 -0.128 0.000 1.275 132 F CB -0.617 38.351 39.000 -0.052 0.000 1.008 132 F HN -0.140 nan 8.300 nan 0.000 0.480 133 L N -0.143 121.135 121.223 0.092 0.000 2.017 133 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 133 L C 2.758 179.651 176.870 0.038 0.000 1.073 133 L CA 1.274 56.135 54.840 0.034 0.000 0.745 133 L CB -1.008 41.026 42.059 -0.042 0.000 0.894 133 L HN 0.169 nan 8.230 nan 0.000 0.432 134 A N 0.118 122.952 122.820 0.023 0.000 1.865 134 A HA -0.286 4.032 4.320 -0.004 0.000 0.217 134 A C 2.325 179.950 177.584 0.069 0.000 1.191 134 A CA 2.106 54.184 52.037 0.069 0.000 0.623 134 A CB -0.563 18.507 19.000 0.117 0.000 0.826 134 A HN 0.329 nan 8.150 nan 0.000 0.444 135 R N -0.234 120.292 120.500 0.044 0.000 2.080 135 R HA -0.095 4.243 4.340 -0.004 0.000 0.236 135 R C 1.777 178.158 176.300 0.136 0.000 1.137 135 R CA 2.437 58.583 56.100 0.075 0.000 0.943 135 R CB -1.057 29.256 30.300 0.021 0.000 0.846 135 R HN 0.261 nan 8.270 nan 0.000 0.431 136 V N 0.385 120.399 119.914 0.167 0.000 2.535 136 V HA -0.004 4.114 4.120 -0.004 0.000 0.246 136 V C 1.454 177.607 176.094 0.098 0.000 1.045 136 V CA 1.717 64.115 62.300 0.163 0.000 1.058 136 V CB -0.239 31.698 31.823 0.190 0.000 0.689 136 V HN 0.316 nan 8.190 nan 0.000 0.461 137 E N -0.665 119.580 120.200 0.076 0.000 2.526 137 E HA 0.193 4.541 4.350 -0.004 0.000 0.208 137 E C 0.133 176.762 176.600 0.049 0.000 0.997 137 E CA -0.221 56.210 56.400 0.052 0.000 0.961 137 E CB 0.500 30.217 29.700 0.028 0.000 1.030 137 E HN 0.353 nan 8.360 nan 0.000 0.483 138 R N 0.101 120.638 120.500 0.063 0.000 3.525 138 R HA -0.128 4.209 4.340 -0.004 0.000 0.276 138 R C 0.381 176.715 176.300 0.056 0.000 1.116 138 R CA 0.768 56.908 56.100 0.067 0.000 0.745 138 R CB -3.060 27.279 30.300 0.065 0.000 1.185 138 R HN 0.134 nan 8.270 nan 0.000 0.454 139 V N -2.261 117.681 119.914 0.047 0.000 2.837 139 V HA 0.619 4.737 4.120 -0.004 0.000 0.310 139 V C 1.272 177.420 176.094 0.090 0.000 1.059 139 V CA -1.109 61.215 62.300 0.041 0.000 1.004 139 V CB 2.208 34.030 31.823 -0.002 0.000 1.045 139 V HN 0.140 nan 8.190 nan 0.000 0.465 140 I N 2.259 122.893 120.570 0.106 0.000 2.441 140 I HA 0.355 4.523 4.170 -0.004 0.000 0.287 140 I C -0.361 175.868 176.117 0.187 0.000 1.049 140 I CA -0.260 61.137 61.300 0.162 0.000 1.381 140 I CB 1.543 39.629 38.000 0.143 0.000 1.409 140 I HN 0.437 nan 8.210 nan 0.000 0.523 141 V N 7.360 127.450 119.914 0.293 0.000 2.459 141 V HA 0.442 4.559 4.120 -0.004 0.000 0.295 141 V C -0.033 176.356 176.094 0.491 0.000 1.029 141 V CA -0.619 61.915 62.300 0.389 0.000 0.874 141 V CB 1.839 33.892 31.823 0.384 0.000 0.985 141 V HN 0.395 nan 8.190 nan 0.000 0.438 142 V N 3.791 123.953 119.914 0.413 0.000 2.769 142 V HA 0.835 4.952 4.120 -0.004 0.000 0.312 142 V C -0.090 176.244 176.094 0.400 0.000 1.061 142 V CA -0.338 62.154 62.300 0.320 0.000 0.931 142 V CB 2.339 34.261 31.823 0.164 0.000 1.010 142 V HN 1.041 nan 8.190 nan 0.000 0.433 143 S N 4.628 120.544 115.700 0.360 0.000 2.564 143 S HA 0.896 5.364 4.470 -0.004 0.000 0.274 143 S C -0.962 173.767 174.600 0.216 0.000 1.124 143 S CA -0.812 57.607 58.200 0.366 0.000 0.869 143 S CB 2.367 65.917 63.200 0.583 0.000 1.105 143 S HN 0.946 nan 8.310 nan 0.000 0.472 144 M N 1.367 121.077 119.600 0.184 0.000 2.518 144 M HA 0.624 5.102 4.480 -0.004 0.000 0.300 144 M C -2.059 174.437 176.300 0.326 0.000 1.175 144 M CA -0.551 54.836 55.300 0.145 0.000 0.890 144 M CB 1.438 33.968 32.600 -0.117 0.000 1.710 144 M HN 0.579 nan 8.290 nan 0.000 0.453 145 N N 3.446 122.385 118.700 0.400 0.000 2.472 145 N HA 0.541 5.279 4.740 -0.004 0.000 0.277 145 N C -1.351 174.398 175.510 0.398 0.000 1.081 145 N CA 0.100 53.402 53.050 0.419 0.000 0.973 145 N CB 0.477 39.164 38.487 0.334 0.000 1.105 145 N HN 0.727 nan 8.380 nan 0.000 0.470 146 Y N -1.384 119.077 120.300 0.269 0.000 2.545 146 Y HA 0.593 5.140 4.550 -0.004 0.000 0.348 146 Y C 0.086 176.109 175.900 0.204 0.000 1.002 146 Y CA -1.389 56.821 58.100 0.184 0.000 1.039 146 Y CB 1.019 39.524 38.460 0.076 0.000 1.271 146 Y HN 0.174 nan 8.280 nan 0.000 0.467 147 R N 1.671 122.312 120.500 0.234 0.000 2.590 147 R HA 0.516 4.853 4.340 -0.004 0.000 0.274 147 R C -0.545 175.917 176.300 0.270 0.000 1.061 147 R CA -0.287 55.898 56.100 0.140 0.000 1.081 147 R CB 0.953 31.284 30.300 0.051 0.000 0.984 147 R HN 0.723 nan 8.270 nan 0.000 0.448 148 V N -0.782 119.283 119.914 0.253 0.000 3.141 148 V HA 0.900 5.017 4.120 -0.004 0.000 0.312 148 V C 0.519 176.823 176.094 0.349 0.000 1.157 148 V CA -0.204 62.354 62.300 0.429 0.000 1.041 148 V CB 1.327 33.312 31.823 0.271 0.000 1.071 148 V HN 0.998 nan 8.190 nan 0.000 0.441 149 G N 0.802 109.850 108.800 0.413 0.000 2.645 149 G HA2 0.113 4.070 3.960 -0.004 0.000 0.246 149 G HA3 0.113 4.070 3.960 -0.004 0.000 0.246 149 G C 0.952 175.943 174.900 0.152 0.000 1.322 149 G CA 0.686 45.954 45.100 0.279 0.000 0.898 149 G HN 2.264 nan 8.290 nan 0.000 0.573 150 A N -0.993 121.641 122.820 -0.311 0.000 1.948 150 A HA 0.077 4.395 4.320 -0.004 0.000 0.220 150 A C 2.640 180.185 177.584 -0.065 0.000 1.177 150 A CA 2.359 53.973 52.037 -0.705 0.000 0.636 150 A CB -0.367 18.061 19.000 -0.954 0.000 0.815 150 A HN 1.114 nan 8.150 nan 0.000 0.449 151 L N -1.322 119.924 121.223 0.039 0.000 2.376 151 L HA -0.032 4.305 4.340 -0.004 0.000 0.219 151 L C 2.373 179.280 176.870 0.062 0.000 1.133 151 L CA 0.769 55.653 54.840 0.073 0.000 0.816 151 L CB -0.179 41.855 42.059 -0.043 0.000 0.933 151 L HN 0.511 nan 8.230 nan 0.000 0.449 152 G N -1.991 106.852 108.800 0.072 0.000 2.784 152 G HA2 0.026 3.984 3.960 -0.004 0.000 0.208 152 G HA3 0.026 3.984 3.960 -0.004 0.000 0.208 152 G C 0.842 175.457 174.900 -0.475 0.000 1.120 152 G CA -0.012 45.001 45.100 -0.145 0.000 0.774 152 G HN 0.272 nan 8.290 nan 0.000 0.528 153 F N -0.392 119.630 119.950 0.120 0.000 2.856 153 F HA 0.436 4.961 4.527 -0.004 0.000 0.338 153 F C 0.510 176.397 175.800 0.145 0.000 1.100 153 F CA -0.898 57.172 58.000 0.116 0.000 1.150 153 F CB 0.474 39.545 39.000 0.118 0.000 1.101 153 F HN -0.096 nan 8.300 nan 0.000 0.548 154 L N 2.230 123.557 121.223 0.174 0.000 2.653 154 L HA 0.291 4.628 4.340 -0.004 0.000 0.288 154 L C 0.084 176.991 176.870 0.061 0.000 1.243 154 L CA 0.387 55.264 54.840 0.062 0.000 0.906 154 L CB 0.248 42.130 42.059 -0.295 0.000 1.154 154 L HN 0.159 nan 8.230 nan 0.000 0.498 155 A N 5.781 128.653 122.820 0.086 0.000 2.398 155 A HA 0.684 5.001 4.320 -0.004 0.000 0.301 155 A C -1.510 176.079 177.584 0.008 0.000 1.041 155 A CA -0.533 51.531 52.037 0.045 0.000 0.711 155 A CB 1.288 20.336 19.000 0.080 0.000 1.240 155 A HN 0.530 nan 8.150 nan 0.000 0.420 156 L N 3.875 125.091 121.223 -0.013 0.000 2.417 156 L HA 0.449 4.787 4.340 -0.004 0.000 0.259 156 L C -2.560 174.312 176.870 0.004 0.000 1.023 156 L CA -2.054 52.777 54.840 -0.015 0.000 0.901 156 L CB 1.096 43.131 42.059 -0.039 0.000 1.227 156 L HN 0.353 nan 8.230 nan 0.000 0.454 157 P HA 0.259 nan 4.420 nan 0.000 0.262 157 P C 0.812 178.127 177.300 0.024 0.000 1.182 157 P CA 0.867 63.984 63.100 0.028 0.000 0.761 157 P CB 0.694 32.413 31.700 0.032 0.000 0.795 158 G N 1.833 110.649 108.800 0.028 0.000 2.176 158 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.253 158 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.253 158 G C 0.221 175.130 174.900 0.015 0.000 0.979 158 G CA -0.298 44.816 45.100 0.022 0.000 0.641 158 G HN 0.668 nan 8.290 nan 0.000 0.530 159 N N 0.644 119.351 118.700 0.012 0.000 2.479 159 N HA 0.451 5.189 4.740 -0.004 0.000 0.261 159 N C -1.166 174.347 175.510 0.005 0.000 0.979 159 N CA -1.929 51.124 53.050 0.005 0.000 0.930 159 N CB 2.214 40.700 38.487 -0.001 0.000 1.172 159 N HN 0.018 nan 8.380 nan 0.000 0.499 160 P HA -0.049 nan 4.420 nan 0.000 0.231 160 P C 0.427 177.732 177.300 0.007 0.000 1.158 160 P CA 0.792 63.890 63.100 -0.004 0.000 0.763 160 P CB 0.626 32.318 31.700 -0.014 0.000 0.805 161 E N 0.140 120.349 120.200 0.015 0.000 2.216 161 E HA 0.067 4.415 4.350 -0.004 0.000 0.192 161 E C 0.984 177.619 176.600 0.058 0.000 0.988 161 E CA 0.590 57.013 56.400 0.039 0.000 0.834 161 E CB 0.011 29.732 29.700 0.034 0.000 0.772 161 E HN 0.221 nan 8.360 nan 0.000 0.479 162 A N 1.304 124.133 122.820 0.016 0.000 3.158 162 A HA 0.314 4.632 4.320 -0.004 0.000 0.302 162 A C -2.261 175.325 177.584 0.004 0.000 1.162 162 A CA -0.855 51.178 52.037 -0.007 0.000 0.824 162 A CB 0.795 19.711 19.000 -0.141 0.000 1.322 162 A HN -0.134 nan 8.150 nan 0.000 0.510 163 P HA 0.251 nan 4.420 nan 0.000 0.235 163 P C 0.863 178.205 177.300 0.070 0.000 1.177 163 P CA 1.526 64.651 63.100 0.043 0.000 0.785 163 P CB 0.441 32.167 31.700 0.042 0.000 0.885 164 G N 0.460 109.304 108.800 0.073 0.000 2.619 164 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.686 164 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.686 164 G C -0.324 174.627 174.900 0.085 0.000 1.256 164 G CA -0.333 44.822 45.100 0.093 0.000 0.826 164 G HN 0.041 nan 8.290 nan 0.000 0.619 165 N N -1.557 117.169 118.700 0.044 0.000 2.713 165 N HA -0.228 4.510 4.740 -0.004 0.000 0.251 165 N C 1.587 176.951 175.510 -0.243 0.000 1.117 165 N CA 2.091 55.069 53.050 -0.119 0.000 0.770 165 N CB -1.095 37.322 38.487 -0.116 0.000 1.137 165 N HN 0.713 nan 8.380 nan 0.000 0.566 166 M N -0.719 118.732 119.600 -0.248 0.000 2.117 166 M HA 0.031 4.509 4.480 -0.004 0.000 0.262 166 M C 2.426 178.596 176.300 -0.217 0.000 1.065 166 M CA 2.093 57.334 55.300 -0.098 0.000 1.114 166 M CB -0.600 31.956 32.600 -0.073 0.000 1.361 166 M HN 0.296 nan 8.290 nan 0.000 0.408 167 G N -0.103 108.324 108.800 -0.621 0.000 2.450 167 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.220 167 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.220 167 G C 1.614 176.376 174.900 -0.228 0.000 1.130 167 G CA 0.715 45.617 45.100 -0.330 0.000 0.760 167 G HN 0.408 nan 8.290 nan 0.000 0.557 168 L N -1.008 119.959 121.223 -0.428 0.000 2.109 168 L HA 0.110 4.448 4.340 -0.004 0.000 0.207 168 L C 2.577 179.161 176.870 -0.476 0.000 1.086 168 L CA 0.588 55.047 54.840 -0.633 0.000 0.760 168 L CB -0.297 40.983 42.059 -1.299 0.000 0.910 168 L HN 0.178 nan 8.230 nan 0.000 0.437 169 F N 0.183 120.006 119.950 -0.211 0.000 2.293 169 F HA -0.190 4.335 4.527 -0.004 0.000 0.300 169 F C 2.170 178.018 175.800 0.080 0.000 1.086 169 F CA 0.694 58.706 58.000 0.019 0.000 1.375 169 F CB -0.198 38.819 39.000 0.029 0.000 1.045 169 F HN 0.136 nan 8.300 nan 0.000 0.516 170 D N 0.182 120.710 120.400 0.212 0.000 2.084 170 D HA -0.184 4.453 4.640 -0.004 0.000 0.194 170 D C 2.166 178.623 176.300 0.261 0.000 0.990 170 D CA 1.255 55.431 54.000 0.295 0.000 0.826 170 D CB -0.671 40.304 40.800 0.292 0.000 0.971 170 D HN 0.321 nan 8.370 nan 0.000 0.453 171 Q N 0.348 120.203 119.800 0.092 0.000 2.062 171 Q HA -0.260 4.077 4.340 -0.004 0.000 0.209 171 Q C 2.262 178.287 176.000 0.041 0.000 0.996 171 Q CA 1.608 57.399 55.803 -0.019 0.000 0.859 171 Q CB -0.249 28.448 28.738 -0.069 0.000 0.920 171 Q HN 0.384 nan 8.270 nan 0.000 0.415 172 Q N 0.174 120.101 119.800 0.212 0.000 2.124 172 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 172 Q C 2.025 178.147 176.000 0.204 0.000 0.977 172 Q CA 1.006 56.972 55.803 0.272 0.000 0.850 172 Q CB -0.002 28.986 28.738 0.415 0.000 0.901 172 Q HN 0.295 nan 8.270 nan 0.000 0.429 173 L N -0.015 121.349 121.223 0.236 0.000 2.156 173 L HA 0.046 4.384 4.340 -0.004 0.000 0.208 173 L C 2.050 179.020 176.870 0.166 0.000 1.095 173 L CA 1.761 56.751 54.840 0.249 0.000 0.770 173 L CB -0.607 41.649 42.059 0.329 0.000 0.914 173 L HN 0.180 nan 8.230 nan 0.000 0.439 174 A N -0.285 122.482 122.820 -0.089 0.000 1.902 174 A HA -0.165 4.152 4.320 -0.004 0.000 0.217 174 A C 2.213 179.764 177.584 -0.054 0.000 1.181 174 A CA 1.927 53.737 52.037 -0.379 0.000 0.623 174 A CB -0.841 17.698 19.000 -0.769 0.000 0.818 174 A HN 0.488 nan 8.150 nan 0.000 0.443 175 L N -1.181 120.026 121.223 -0.027 0.000 2.083 175 L HA -0.250 4.088 4.340 -0.004 0.000 0.209 175 L C 2.870 179.801 176.870 0.101 0.000 1.083 175 L CA 1.768 56.621 54.840 0.022 0.000 0.752 175 L CB -0.719 41.325 42.059 -0.025 0.000 0.899 175 L HN 0.526 nan 8.230 nan 0.000 0.433 176 Q N -0.763 119.115 119.800 0.130 0.000 2.084 176 Q HA -0.265 4.072 4.340 -0.004 0.000 0.202 176 Q C 2.109 178.196 176.000 0.144 0.000 0.978 176 Q CA 1.958 57.842 55.803 0.135 0.000 0.844 176 Q CB -0.223 28.609 28.738 0.156 0.000 0.898 176 Q HN 0.534 nan 8.270 nan 0.000 0.426 177 W N -0.127 121.181 121.300 0.013 0.000 2.338 177 W HA -0.237 4.421 4.660 -0.004 0.000 0.304 177 W C 1.759 178.274 176.519 -0.007 0.000 1.212 177 W CA 1.381 58.733 57.345 0.012 0.000 1.264 177 W CB -0.115 29.346 29.460 0.001 0.000 1.142 177 W HN -0.093 nan 8.180 nan 0.000 0.512 178 V N 0.778 120.874 119.914 0.303 0.000 2.295 178 V HA -0.339 3.778 4.120 -0.004 0.000 0.246 178 V C 2.563 178.653 176.094 -0.008 0.000 1.049 178 V CA 2.024 64.418 62.300 0.157 0.000 1.024 178 V CB -1.049 30.874 31.823 0.166 0.000 0.648 178 V HN 0.181 nan 8.190 nan 0.000 0.447 179 Q N 0.441 120.251 119.800 0.017 0.000 2.045 179 Q HA -0.232 4.105 4.340 -0.004 0.000 0.206 179 Q C 2.266 178.223 176.000 -0.072 0.000 0.991 179 Q CA 1.804 57.604 55.803 -0.006 0.000 0.851 179 Q CB -0.419 28.335 28.738 0.027 0.000 0.911 179 Q HN 0.641 nan 8.270 nan 0.000 0.418 180 K N -0.048 120.276 120.400 -0.127 0.000 2.217 180 K HA -0.000 4.317 4.320 -0.004 0.000 0.202 180 K C 1.428 177.858 176.600 -0.284 0.000 1.051 180 K CA 0.794 56.970 56.287 -0.185 0.000 0.952 180 K CB 0.163 32.548 32.500 -0.192 0.000 0.736 180 K HN 0.187 nan 8.250 nan 0.000 0.453 181 N N 0.188 118.616 118.700 -0.452 0.000 2.257 181 N HA 0.033 4.771 4.740 -0.004 0.000 0.200 181 N C 1.414 176.797 175.510 -0.211 0.000 1.163 181 N CA 0.181 52.914 53.050 -0.529 0.000 0.891 181 N CB 0.451 38.146 38.487 -1.320 0.000 1.067 181 N HN 0.007 nan 8.380 nan 0.000 0.497 182 I N 2.043 122.529 120.570 -0.140 0.000 2.676 182 I HA -0.027 4.141 4.170 -0.004 0.000 0.259 182 I C 2.124 178.318 176.117 0.128 0.000 1.194 182 I CA 0.404 61.734 61.300 0.050 0.000 1.473 182 I CB -0.066 37.948 38.000 0.024 0.000 1.096 182 I HN 0.019 nan 8.210 nan 0.000 0.443 183 A N 0.365 123.210 122.820 0.042 0.000 1.933 183 A HA -0.157 4.160 4.320 -0.004 0.000 0.218 183 A C 2.502 180.104 177.584 0.030 0.000 1.175 183 A CA 1.623 53.679 52.037 0.031 0.000 0.628 183 A CB -1.067 17.928 19.000 -0.008 0.000 0.814 183 A HN 0.457 nan 8.150 nan 0.000 0.444 184 A N -1.266 121.554 122.820 0.000 0.000 1.978 184 A HA -0.004 4.314 4.320 -0.004 0.000 0.220 184 A C 1.621 179.086 177.584 -0.199 0.000 1.170 184 A CA 1.430 53.390 52.037 -0.129 0.000 0.636 184 A CB -0.662 18.184 19.000 -0.256 0.000 0.810 184 A HN 0.503 nan 8.150 nan 0.000 0.448 185 F N -1.236 118.676 119.950 -0.063 0.000 2.765 185 F HA 0.384 4.909 4.527 -0.004 0.000 0.302 185 F C 1.780 177.593 175.800 0.022 0.000 1.111 185 F CA 0.463 58.442 58.000 -0.034 0.000 1.359 185 F CB 0.142 39.105 39.000 -0.061 0.000 1.097 185 F HN 0.342 nan 8.300 nan 0.000 0.577 186 G N -0.067 108.831 108.800 0.162 0.000 2.163 186 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.213 186 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.213 186 G C 0.523 175.488 174.900 0.108 0.000 0.991 186 G CA -0.377 44.794 45.100 0.117 0.000 0.653 186 G HN 0.710 nan 8.290 nan 0.000 0.518 187 G N -0.465 108.406 108.800 0.118 0.000 2.425 187 G HA2 0.489 4.447 3.960 -0.004 0.000 0.302 187 G HA3 0.489 4.447 3.960 -0.004 0.000 0.302 187 G C -0.330 174.603 174.900 0.056 0.000 1.159 187 G CA -0.298 44.855 45.100 0.088 0.000 0.865 187 G HN 0.355 nan 8.290 nan 0.000 0.515 188 N N 1.546 120.270 118.700 0.040 0.000 2.500 188 N HA 0.283 5.020 4.740 -0.004 0.000 0.236 188 N C -1.269 174.254 175.510 0.021 0.000 1.022 188 N CA -2.471 50.594 53.050 0.024 0.000 0.935 188 N CB 1.833 40.328 38.487 0.014 0.000 1.147 188 N HN 0.097 nan 8.380 nan 0.000 0.512 189 P HA -0.090 nan 4.420 nan 0.000 0.228 189 P C 0.203 177.514 177.300 0.018 0.000 1.151 189 P CA 1.024 64.136 63.100 0.021 0.000 0.770 189 P CB 0.375 32.081 31.700 0.010 0.000 0.786 190 K N -0.694 119.711 120.400 0.008 0.000 2.404 190 K HA 0.143 4.461 4.320 -0.004 0.000 0.194 190 K C 0.678 177.271 176.600 -0.011 0.000 1.023 190 K CA 0.172 56.458 56.287 -0.001 0.000 1.094 190 K CB 0.259 32.757 32.500 -0.003 0.000 0.841 190 K HN -0.076 nan 8.250 nan 0.000 0.523 191 S N 1.287 116.982 115.700 -0.008 0.000 2.158 191 S HA 0.261 4.728 4.470 -0.004 0.000 0.160 191 S C -1.144 173.450 174.600 -0.009 0.000 1.693 191 S CA -0.558 57.626 58.200 -0.028 0.000 1.251 191 S CB 0.408 63.582 63.200 -0.045 0.000 1.153 191 S HN -0.122 nan 8.310 nan 0.000 0.439 192 V N 3.662 123.589 119.914 0.021 0.000 2.444 192 V HA 0.526 4.643 4.120 -0.004 0.000 0.294 192 V C -0.045 176.112 176.094 0.104 0.000 1.022 192 V CA -0.454 61.886 62.300 0.068 0.000 0.850 192 V CB 1.975 33.862 31.823 0.106 0.000 0.992 192 V HN 0.680 nan 8.190 nan 0.000 0.426 193 T N 6.633 121.237 114.554 0.083 0.000 2.770 193 T HA 0.577 4.925 4.350 -0.004 0.000 0.283 193 T C -0.178 174.620 174.700 0.163 0.000 0.988 193 T CA -0.326 61.847 62.100 0.122 0.000 0.957 193 T CB 0.797 69.688 68.868 0.039 0.000 0.930 193 T HN 0.339 nan 8.240 nan 0.000 0.443 194 L N 4.880 126.193 121.223 0.150 0.000 2.371 194 L HA 0.634 4.972 4.340 -0.004 0.000 0.272 194 L C -0.302 176.728 176.870 0.266 0.000 1.124 194 L CA -0.726 54.166 54.840 0.087 0.000 0.816 194 L CB 0.248 42.165 42.059 -0.236 0.000 1.129 194 L HN 0.617 nan 8.230 nan 0.000 0.448 195 F N 0.342 120.302 119.950 0.016 0.000 2.599 195 F HA 0.970 5.495 4.527 -0.004 0.000 0.311 195 F C -0.280 175.423 175.800 -0.161 0.000 1.076 195 F CA -1.621 56.419 58.000 0.068 0.000 0.937 195 F CB 1.631 40.795 39.000 0.274 0.000 1.282 195 F HN 0.480 nan 8.300 nan 0.000 0.460 196 G N 0.980 109.565 108.800 -0.359 0.000 2.579 196 G HA2 0.478 4.436 3.960 -0.004 0.000 0.292 196 G HA3 0.478 4.436 3.960 -0.004 0.000 0.292 196 G C -2.471 172.134 174.900 -0.491 0.000 1.484 196 G CA -0.737 43.776 45.100 -0.978 0.000 0.813 196 G HN 0.908 nan 8.290 nan 0.000 0.515 200 G N 0.403 109.006 108.800 -0.328 0.000 2.422 200 G HA2 0.195 4.153 3.960 -0.004 0.000 0.218 200 G HA3 0.195 4.153 3.960 -0.004 0.000 0.218 200 G C 1.537 176.253 174.900 -0.306 0.000 1.140 200 G CA 1.584 46.449 45.100 -0.392 0.000 0.775 200 G HN 1.144 nan 8.290 nan 0.000 0.545 201 A N 1.178 123.878 122.820 -0.199 0.000 1.897 201 A HA 0.397 4.714 4.320 -0.004 0.000 0.215 201 A C 2.801 180.323 177.584 -0.104 0.000 1.181 201 A CA 1.905 53.857 52.037 -0.142 0.000 0.620 201 A CB -0.745 18.209 19.000 -0.077 0.000 0.821 201 A HN 0.662 nan 8.150 nan 0.000 0.443 202 A N -0.148 122.672 122.820 -0.001 0.000 1.908 202 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 202 A C 2.438 180.088 177.584 0.110 0.000 1.181 202 A CA 2.197 54.271 52.037 0.062 0.000 0.627 202 A CB -0.965 18.176 19.000 0.235 0.000 0.818 202 A HN 0.461 nan 8.150 nan 0.000 0.445 203 S N -0.360 115.398 115.700 0.096 0.000 2.359 203 S HA -0.167 4.301 4.470 -0.004 0.000 0.224 203 S C 1.884 176.534 174.600 0.083 0.000 1.035 203 S CA 1.497 59.736 58.200 0.064 0.000 1.018 203 S CB -0.678 62.486 63.200 -0.062 0.000 0.876 203 S HN 0.346 nan 8.310 nan 0.000 0.448 204 V N 2.483 122.399 119.914 0.003 0.000 2.324 204 V HA -0.212 3.906 4.120 -0.004 0.000 0.250 204 V C 2.754 178.874 176.094 0.043 0.000 1.060 204 V CA 2.067 64.358 62.300 -0.015 0.000 1.042 204 V CB -1.095 30.660 31.823 -0.114 0.000 0.650 204 V HN 0.740 nan 8.190 nan 0.000 0.450 205 S N -0.477 115.224 115.700 0.001 0.000 2.423 205 S HA -0.076 4.391 4.470 -0.004 0.000 0.231 205 S C 1.881 176.640 174.600 0.266 0.000 1.014 205 S CA 1.321 59.563 58.200 0.070 0.000 0.965 205 S CB -0.472 62.606 63.200 -0.202 0.000 0.785 205 S HN 0.537 nan 8.310 nan 0.000 0.495 206 L N 0.459 121.791 121.223 0.182 0.000 2.179 206 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 206 L C 2.789 179.706 176.870 0.079 0.000 1.096 206 L CA 0.911 55.819 54.840 0.112 0.000 0.779 206 L CB -0.625 41.515 42.059 0.134 0.000 0.922 206 L HN 0.370 nan 8.230 nan 0.000 0.443 207 H N 0.130 119.297 119.070 0.161 0.000 2.456 207 H HA -0.099 4.454 4.556 -0.004 0.000 0.296 207 H C 2.303 177.770 175.328 0.232 0.000 1.079 207 H CA 1.260 57.360 56.048 0.086 0.000 1.322 207 H CB 0.077 29.756 29.762 -0.139 0.000 1.388 207 H HN 0.342 nan 8.280 nan 0.000 0.538 208 L N 0.290 121.756 121.223 0.405 0.000 2.201 208 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 208 L C 2.192 179.276 176.870 0.356 0.000 1.105 208 L CA 0.645 55.773 54.840 0.480 0.000 0.775 208 L CB -0.110 42.248 42.059 0.497 0.000 0.913 208 L HN 0.192 nan 8.230 nan 0.000 0.440 209 L N -1.908 119.440 121.223 0.208 0.000 2.477 209 L HA 0.072 4.409 4.340 -0.004 0.000 0.220 209 L C 1.241 178.082 176.870 -0.048 0.000 1.106 209 L CA -0.065 54.830 54.840 0.092 0.000 0.851 209 L CB -0.008 42.023 42.059 -0.047 0.000 0.994 209 L HN 0.043 nan 8.230 nan 0.000 0.462 210 S N 1.170 116.774 115.700 -0.158 0.000 2.465 210 S HA 0.216 4.684 4.470 -0.004 0.000 0.279 210 S C -1.155 173.349 174.600 -0.160 0.000 1.201 210 S CA -1.548 56.414 58.200 -0.397 0.000 1.053 210 S CB 0.935 63.449 63.200 -1.144 0.000 0.953 210 S HN -0.025 nan 8.310 nan 0.000 0.488 211 P HA -0.054 nan 4.420 nan 0.000 0.216 211 P C 1.445 178.752 177.300 0.012 0.000 1.150 211 P CA 1.307 64.389 63.100 -0.031 0.000 0.837 211 P CB -0.261 31.407 31.700 -0.055 0.000 0.786 212 G N -0.374 108.412 108.800 -0.024 0.000 2.484 212 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.218 212 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.218 212 G C 1.493 176.467 174.900 0.123 0.000 1.130 212 G CA 0.409 45.547 45.100 0.063 0.000 0.784 212 G HN 0.259 nan 8.290 nan 0.000 0.543 213 S N -0.696 115.079 115.700 0.124 0.000 2.558 213 S HA 0.063 4.530 4.470 -0.004 0.000 0.217 213 S C 1.664 176.480 174.600 0.359 0.000 0.975 213 S CA 0.158 58.530 58.200 0.286 0.000 0.912 213 S CB -0.115 63.328 63.200 0.405 0.000 0.776 213 S HN 0.699 nan 8.310 nan 0.000 0.526 214 H N 2.450 121.602 119.070 0.136 0.000 2.352 214 H HA -0.080 4.473 4.556 -0.005 0.000 0.299 214 H C 1.921 177.224 175.328 -0.042 0.000 1.097 214 H CA 1.864 57.932 56.048 0.033 0.000 1.311 214 H CB 0.048 29.807 29.762 -0.006 0.000 1.377 214 H HN 0.430 nan 8.280 nan 0.000 0.504 215 S N -0.411 115.404 115.700 0.192 0.000 2.572 215 S HA 0.133 4.600 4.470 -0.004 0.000 0.228 215 S C 1.174 175.828 174.600 0.089 0.000 0.963 215 S CA -0.382 57.886 58.200 0.114 0.000 0.939 215 S CB -0.026 63.255 63.200 0.135 0.000 0.804 215 S HN 0.431 nan 8.310 nan 0.000 0.480 216 L N 1.119 122.441 121.223 0.165 0.000 2.607 216 L HA 0.467 4.805 4.340 -0.004 0.000 0.228 216 L C 0.005 177.060 176.870 0.309 0.000 1.123 216 L CA -0.213 54.752 54.840 0.208 0.000 0.890 216 L CB -0.323 41.868 42.059 0.221 0.000 1.103 216 L HN 0.576 nan 8.230 nan 0.000 0.468 217 F N -4.621 115.321 119.950 -0.013 0.000 2.773 217 F HA 0.458 4.983 4.527 -0.004 0.000 0.314 217 F C 0.300 176.080 175.800 -0.034 0.000 1.160 217 F CA -0.928 57.058 58.000 -0.022 0.000 0.920 217 F CB 0.721 39.705 39.000 -0.027 0.000 1.323 217 F HN -0.345 nan 8.300 nan 0.000 0.457 218 T N -0.568 113.964 114.554 -0.037 0.000 3.087 218 T HA 0.398 4.746 4.350 -0.004 0.000 0.237 218 T C 0.504 175.135 174.700 -0.115 0.000 0.990 218 T CA 0.383 62.396 62.100 -0.146 0.000 1.160 218 T CB 0.109 68.933 68.868 -0.073 0.000 0.923 218 T HN 0.489 nan 8.240 nan 0.000 0.442 219 R N -0.212 120.342 120.500 0.090 0.000 2.869 219 R HA 0.803 5.141 4.340 -0.004 0.000 0.263 219 R C -1.763 174.764 176.300 0.378 0.000 1.066 219 R CA -0.785 55.403 56.100 0.146 0.000 0.960 219 R CB 2.102 32.325 30.300 -0.129 0.000 1.221 219 R HN 0.300 nan 8.270 nan 0.000 0.474 220 A N 1.347 124.405 122.820 0.397 0.000 2.520 220 A HA 0.648 4.965 4.320 -0.004 0.000 0.298 220 A C -1.203 176.482 177.584 0.168 0.000 1.051 220 A CA -0.621 51.588 52.037 0.286 0.000 0.690 220 A CB 1.233 20.384 19.000 0.251 0.000 1.281 220 A HN 0.548 nan 8.150 nan 0.000 0.402 221 I N 1.945 122.559 120.570 0.073 0.000 2.436 221 I HA 0.372 4.540 4.170 -0.004 0.000 0.289 221 I C -1.371 174.734 176.117 -0.022 0.000 1.010 221 I CA -0.691 60.560 61.300 -0.081 0.000 1.098 221 I CB 1.845 39.806 38.000 -0.065 0.000 1.266 221 I HN 0.401 nan 8.210 nan 0.000 0.434 222 L N 6.652 127.817 121.223 -0.096 0.000 2.324 222 L HA 0.366 4.704 4.340 -0.004 0.000 0.274 222 L C -0.303 176.546 176.870 -0.036 0.000 1.012 222 L CA -0.176 54.598 54.840 -0.110 0.000 0.859 222 L CB 1.210 43.114 42.059 -0.258 0.000 1.224 222 L HN 0.506 nan 8.230 nan 0.000 0.429 223 Q N 1.847 121.693 119.800 0.078 0.000 2.331 223 Q HA 0.415 4.752 4.340 -0.004 0.000 0.257 223 Q C 0.233 176.266 176.000 0.055 0.000 0.957 223 Q CA -0.495 55.403 55.803 0.160 0.000 0.923 223 Q CB 1.025 29.952 28.738 0.314 0.000 1.212 223 Q HN 0.588 nan 8.270 nan 0.000 0.443 224 S N 1.270 116.986 115.700 0.027 0.000 3.477 224 S HA -0.153 4.315 4.470 -0.004 0.000 0.371 224 S C 0.079 174.838 174.600 0.264 0.000 0.965 224 S CA 0.479 58.738 58.200 0.098 0.000 1.239 224 S CB -1.274 61.918 63.200 -0.014 0.000 0.918 224 S HN 1.011 nan 8.310 nan 0.000 0.498 225 G N -0.506 108.398 108.800 0.173 0.000 2.442 225 G HA2 0.621 4.579 3.960 -0.004 0.000 0.296 225 G HA3 0.621 4.579 3.960 -0.004 0.000 0.296 225 G C -0.998 173.849 174.900 -0.088 0.000 1.564 225 G CA 0.073 45.319 45.100 0.243 0.000 0.828 225 G HN 1.256 nan 8.290 nan 0.000 0.571 226 S N -0.777 114.771 115.700 -0.253 0.000 2.588 226 S HA 0.574 5.041 4.470 -0.004 0.000 0.269 226 S C 0.599 174.888 174.600 -0.519 0.000 1.157 226 S CA -0.237 57.653 58.200 -0.518 0.000 0.824 226 S CB 1.052 63.801 63.200 -0.752 0.000 1.126 226 S HN 1.856 nan 8.310 nan 0.000 0.464 227 F N 1.454 121.217 119.950 -0.311 0.000 2.365 227 F HA 0.035 4.559 4.527 -0.005 0.000 0.300 227 F C 1.665 177.301 175.800 -0.273 0.000 1.090 227 F CA 1.167 59.020 58.000 -0.245 0.000 1.408 227 F CB -0.587 38.349 39.000 -0.106 0.000 1.060 227 F HN 0.629 nan 8.300 nan 0.000 0.534 228 N N 1.659 119.868 118.700 -0.819 0.000 2.515 228 N HA 0.062 4.800 4.740 -0.004 0.000 0.191 228 N C 0.474 175.712 175.510 -0.454 0.000 1.182 228 N CA 0.587 53.374 53.050 -0.437 0.000 0.879 228 N CB -0.669 37.574 38.487 -0.407 0.000 0.984 228 N HN 0.415 nan 8.380 nan 0.000 0.453 229 A N 1.998 124.405 122.820 -0.688 0.000 2.425 229 A HA 0.271 4.588 4.320 -0.004 0.000 0.242 229 A C -0.978 176.048 177.584 -0.930 0.000 1.077 229 A CA -1.033 50.423 52.037 -0.968 0.000 0.781 229 A CB 0.351 18.395 19.000 -1.595 0.000 1.020 229 A HN 0.102 nan 8.150 nan 0.000 0.494 230 P HA -0.096 nan 4.420 nan 0.000 0.226 230 P C 1.017 178.104 177.300 -0.355 0.000 1.153 230 P CA 1.154 63.946 63.100 -0.513 0.000 0.777 230 P CB -0.077 31.276 31.700 -0.578 0.000 0.794 231 W N -1.245 119.880 121.300 -0.292 0.000 3.256 231 W HA 0.536 5.194 4.660 -0.004 0.000 0.269 231 W C 1.034 177.494 176.519 -0.098 0.000 1.310 231 W CA 0.316 57.541 57.345 -0.199 0.000 1.673 231 W CB -1.120 28.185 29.460 -0.259 0.000 1.115 231 W HN -0.106 nan 8.180 nan 0.000 0.686 232 A N 1.159 123.769 122.820 -0.350 0.000 2.081 232 A HA 0.318 4.635 4.320 -0.004 0.000 0.214 232 A C 0.663 178.178 177.584 -0.116 0.000 1.158 232 A CA 0.735 52.679 52.037 -0.156 0.000 0.724 232 A CB -0.252 18.450 19.000 -0.498 0.000 0.826 232 A HN -0.001 nan 8.150 nan 0.000 0.463 233 V N 0.801 120.639 119.914 -0.127 0.000 2.577 233 V HA 0.353 4.471 4.120 -0.004 0.000 0.303 233 V C -0.568 175.474 176.094 -0.087 0.000 1.042 233 V CA -0.640 61.587 62.300 -0.121 0.000 0.872 233 V CB 1.733 33.514 31.823 -0.070 0.000 0.998 233 V HN 0.228 nan 8.190 nan 0.000 0.423 234 T N 3.138 117.635 114.554 -0.095 0.000 2.806 234 T HA 0.372 4.720 4.350 -0.004 0.000 0.290 234 T C 0.473 175.156 174.700 -0.028 0.000 0.966 234 T CA -0.272 61.791 62.100 -0.062 0.000 1.060 234 T CB 1.201 70.020 68.868 -0.081 0.000 0.927 234 T HN 0.915 nan 8.240 nan 0.000 0.485 235 S N 3.060 118.760 115.700 -0.001 0.000 2.593 235 S HA 0.167 4.634 4.470 -0.004 0.000 0.269 235 S C 1.329 175.952 174.600 0.039 0.000 1.334 235 S CA -0.791 57.427 58.200 0.030 0.000 1.015 235 S CB 0.311 63.548 63.200 0.063 0.000 0.912 235 S HN 0.371 nan 8.310 nan 0.000 0.541 236 L N 1.122 122.379 121.223 0.057 0.000 2.079 236 L HA -0.003 4.335 4.340 -0.004 0.000 0.210 236 L C 2.152 179.076 176.870 0.089 0.000 1.081 236 L CA 1.700 56.577 54.840 0.062 0.000 0.752 236 L CB -1.902 40.195 42.059 0.064 0.000 0.896 236 L HN 0.920 nan 8.230 nan 0.000 0.433 237 Y N 1.104 121.401 120.300 -0.006 0.000 2.114 237 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 237 Y C 2.481 178.371 175.900 -0.017 0.000 1.143 237 Y CA 2.082 60.177 58.100 -0.008 0.000 1.135 237 Y CB -0.228 38.229 38.460 -0.005 0.000 0.980 237 Y HN 0.385 nan 8.280 nan 0.000 0.499 238 E N -0.003 120.162 120.200 -0.057 0.000 2.085 238 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 238 E C 2.381 178.874 176.600 -0.179 0.000 0.994 238 E CA 1.083 57.385 56.400 -0.165 0.000 0.801 238 E CB -0.464 29.194 29.700 -0.071 0.000 0.743 238 E HN 0.529 nan 8.360 nan 0.000 0.453 239 A N 1.991 124.750 122.820 -0.103 0.000 1.883 239 A HA -0.229 4.088 4.320 -0.004 0.000 0.217 239 A C 2.168 179.708 177.584 -0.074 0.000 1.186 239 A CA 1.528 53.521 52.037 -0.073 0.000 0.624 239 A CB -0.423 18.571 19.000 -0.011 0.000 0.822 239 A HN 0.079 nan 8.150 nan 0.000 0.444 240 R N -0.981 119.463 120.500 -0.093 0.000 2.066 240 R HA -0.125 4.213 4.340 -0.004 0.000 0.232 240 R C 2.132 178.345 176.300 -0.145 0.000 1.131 240 R CA 1.462 57.507 56.100 -0.091 0.000 0.955 240 R CB -0.658 29.602 30.300 -0.067 0.000 0.851 240 R HN 0.622 nan 8.270 nan 0.000 0.432 241 N N 0.966 119.500 118.700 -0.278 0.000 2.137 241 N HA -0.167 4.570 4.740 -0.004 0.000 0.190 241 N C 1.718 177.129 175.510 -0.165 0.000 1.017 241 N CA 1.418 54.299 53.050 -0.281 0.000 0.859 241 N CB 0.055 38.272 38.487 -0.450 0.000 1.002 241 N HN 0.129 nan 8.380 nan 0.000 0.428 242 R N -1.272 119.133 120.500 -0.159 0.000 2.093 242 R HA 0.067 4.404 4.340 -0.004 0.000 0.224 242 R C 1.936 178.255 176.300 0.031 0.000 1.101 242 R CA 1.468 57.489 56.100 -0.132 0.000 0.979 242 R CB -0.296 29.809 30.300 -0.325 0.000 0.877 242 R HN 0.206 nan 8.270 nan 0.000 0.441 243 T N 1.562 116.150 114.554 0.057 0.000 2.746 243 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 243 T C 1.795 176.513 174.700 0.030 0.000 1.039 243 T CA 1.119 63.272 62.100 0.089 0.000 1.142 243 T CB -0.085 68.797 68.868 0.023 0.000 0.866 243 T HN 0.119 nan 8.240 nan 0.000 0.444 244 L N 0.805 122.025 121.223 -0.005 0.000 2.095 244 L HA -0.002 4.336 4.340 -0.004 0.000 0.204 244 L C 2.540 179.414 176.870 0.006 0.000 1.080 244 L CA 0.744 55.579 54.840 -0.009 0.000 0.759 244 L CB -0.722 41.322 42.059 -0.026 0.000 0.914 244 L HN 0.113 nan 8.230 nan 0.000 0.439 245 N N 0.636 119.337 118.700 0.000 0.000 2.132 245 N HA -0.227 4.510 4.740 -0.004 0.000 0.191 245 N C 1.748 177.299 175.510 0.068 0.000 1.015 245 N CA 1.383 54.445 53.050 0.020 0.000 0.864 245 N CB -0.358 38.127 38.487 -0.003 0.000 1.006 245 N HN 0.192 nan 8.380 nan 0.000 0.430 246 L N 0.398 121.682 121.223 0.102 0.000 2.109 246 L HA 0.104 4.441 4.340 -0.004 0.000 0.207 246 L C 2.003 178.920 176.870 0.078 0.000 1.086 246 L CA 1.298 56.217 54.840 0.132 0.000 0.760 246 L CB -0.833 41.339 42.059 0.188 0.000 0.910 246 L HN 0.110 nan 8.230 nan 0.000 0.437 247 A N 0.151 122.998 122.820 0.046 0.000 1.842 247 A HA -0.340 3.977 4.320 -0.004 0.000 0.217 247 A C 2.374 179.978 177.584 0.033 0.000 1.206 247 A CA 2.371 54.424 52.037 0.027 0.000 0.630 247 A CB -0.930 18.075 19.000 0.009 0.000 0.839 247 A HN 0.504 nan 8.150 nan 0.000 0.447 248 K N -0.450 119.967 120.400 0.028 0.000 2.030 248 K HA -0.213 4.104 4.320 -0.004 0.000 0.222 248 K C 1.755 178.376 176.600 0.035 0.000 1.056 248 K CA 2.268 58.570 56.287 0.025 0.000 0.957 248 K CB -0.580 31.931 32.500 0.018 0.000 0.727 248 K HN 0.410 nan 8.250 nan 0.000 0.452 249 L N 0.423 121.678 121.223 0.053 0.000 2.450 249 L HA -0.112 4.226 4.340 -0.004 0.000 0.224 249 L C 1.677 178.587 176.870 0.067 0.000 1.149 249 L CA 1.516 56.396 54.840 0.067 0.000 0.816 249 L CB -0.400 41.730 42.059 0.118 0.000 0.932 249 L HN 0.513 nan 8.230 nan 0.000 0.449 250 T N -4.595 109.995 114.554 0.061 0.000 3.129 250 T HA 0.335 4.682 4.350 -0.004 0.000 0.267 250 T C 1.250 175.975 174.700 0.041 0.000 1.018 250 T CA 0.175 62.309 62.100 0.057 0.000 0.903 250 T CB 0.625 69.531 68.868 0.063 0.000 1.067 250 T HN 0.315 nan 8.240 nan 0.000 0.549 251 G N 0.425 109.245 108.800 0.034 0.000 2.249 251 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.273 251 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.273 251 G C 0.649 175.563 174.900 0.024 0.000 1.036 251 G CA 0.123 45.238 45.100 0.025 0.000 0.824 251 G HN 0.624 nan 8.290 nan 0.000 0.504 252 c N 0.597 119.213 118.600 0.026 0.000 3.038 252 c HA 0.454 5.021 4.570 -0.004 0.000 0.279 252 c C 1.777 175.877 174.090 0.016 0.000 1.276 252 c CA 0.264 56.607 56.329 0.023 0.000 1.697 252 c CB -0.804 41.723 42.510 0.028 0.000 2.032 252 c HN 0.657 nan 8.230 nan 0.000 0.636 253 S N 1.784 117.492 115.700 0.014 0.000 2.563 253 S HA 0.234 4.702 4.470 -0.004 0.000 0.294 253 S C 0.307 174.912 174.600 0.008 0.000 1.279 253 S CA 0.765 58.970 58.200 0.009 0.000 1.069 253 S CB 0.405 63.610 63.200 0.008 0.000 0.828 253 S HN 0.499 nan 8.310 nan 0.000 0.497 254 R N 1.111 121.614 120.500 0.005 0.000 2.962 254 R HA 0.435 4.773 4.340 -0.004 0.000 0.256 254 R C 0.766 177.068 176.300 0.004 0.000 1.199 254 R CA -0.733 55.370 56.100 0.006 0.000 1.012 254 R CB 0.263 30.566 30.300 0.006 0.000 1.289 254 R HN 0.582 nan 8.270 nan 0.000 0.462 255 E N -0.646 119.557 120.200 0.005 0.000 2.306 255 E HA 0.102 4.450 4.350 -0.004 0.000 0.201 255 E C -0.175 176.427 176.600 0.004 0.000 0.874 255 E CA 0.169 56.571 56.400 0.005 0.000 0.972 255 E CB -0.250 29.454 29.700 0.006 0.000 0.957 255 E HN 0.310 nan 8.360 nan 0.000 0.492 256 N N 1.971 120.673 118.700 0.004 0.000 2.422 256 N HA 0.011 4.749 4.740 -0.004 0.000 0.264 256 N C 0.425 175.936 175.510 0.002 0.000 1.063 256 N CA 0.135 53.187 53.050 0.004 0.000 0.959 256 N CB 1.331 39.821 38.487 0.005 0.000 1.087 256 N HN 0.088 nan 8.380 nan 0.000 0.483 257 E N 1.520 121.719 120.200 -0.001 0.000 2.204 257 E HA -0.102 4.246 4.350 -0.004 0.000 0.194 257 E C 0.753 177.348 176.600 -0.008 0.000 0.989 257 E CA 1.233 57.629 56.400 -0.007 0.000 0.824 257 E CB 0.202 29.897 29.700 -0.009 0.000 0.756 257 E HN 0.654 nan 8.360 nan 0.000 0.477 258 T N 1.284 115.837 114.554 -0.001 0.000 3.035 258 T HA -0.071 4.276 4.350 -0.004 0.000 0.268 258 T C 1.367 176.073 174.700 0.010 0.000 1.109 258 T CA 0.663 62.766 62.100 0.005 0.000 1.119 258 T CB 0.006 68.879 68.868 0.008 0.000 0.900 258 T HN 0.189 nan 8.240 nan 0.000 0.503 259 E N 1.040 121.245 120.200 0.008 0.000 2.122 259 E HA 0.068 4.415 4.350 -0.004 0.000 0.190 259 E C 2.221 178.828 176.600 0.012 0.000 0.977 259 E CA 0.567 56.974 56.400 0.012 0.000 0.820 259 E CB -0.145 29.560 29.700 0.010 0.000 0.770 259 E HN 0.501 nan 8.360 nan 0.000 0.462 260 I N 1.492 122.063 120.570 0.002 0.000 2.179 260 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 260 I C 2.359 178.474 176.117 -0.003 0.000 1.088 260 I CA 0.866 62.164 61.300 -0.004 0.000 1.357 260 I CB -0.335 37.652 38.000 -0.021 0.000 1.051 260 I HN 0.058 nan 8.210 nan 0.000 0.409 261 I N 0.739 121.301 120.570 -0.013 0.000 2.226 261 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 261 I C 2.511 178.683 176.117 0.091 0.000 1.100 261 I CA 1.479 62.782 61.300 0.005 0.000 1.374 261 I CB -1.378 36.622 38.000 0.001 0.000 1.057 261 I HN 0.265 nan 8.210 nan 0.000 0.413 262 K N 0.529 120.966 120.400 0.062 0.000 2.063 262 K HA -0.218 4.099 4.320 -0.004 0.000 0.208 262 K C 2.432 179.071 176.600 0.065 0.000 1.048 262 K CA 1.531 57.856 56.287 0.063 0.000 0.928 262 K CB -0.666 31.857 32.500 0.039 0.000 0.713 262 K HN 0.405 nan 8.250 nan 0.000 0.442 263 c N 1.026 119.657 118.600 0.053 0.000 2.413 263 c HA -0.091 4.476 4.570 -0.004 0.000 0.277 263 c C 2.765 176.902 174.090 0.078 0.000 1.228 263 c CA 0.759 57.119 56.329 0.052 0.000 1.731 263 c CB -1.044 41.489 42.510 0.037 0.000 2.042 263 c HN 0.490 nan 8.230 nan 0.000 0.468 264 L N 0.228 121.516 121.223 0.110 0.000 2.265 264 L HA -0.059 4.278 4.340 -0.004 0.000 0.215 264 L C 2.814 179.828 176.870 0.240 0.000 1.117 264 L CA 1.143 56.090 54.840 0.178 0.000 0.782 264 L CB -0.553 41.609 42.059 0.170 0.000 0.914 264 L HN 0.363 nan 8.230 nan 0.000 0.441 265 R N -0.302 120.320 120.500 0.204 0.000 2.307 265 R HA -0.013 4.325 4.340 -0.004 0.000 0.199 265 R C 1.142 177.460 176.300 0.030 0.000 1.000 265 R CA 0.373 56.529 56.100 0.093 0.000 1.023 265 R CB -0.077 30.270 30.300 0.079 0.000 0.908 265 R HN 0.470 nan 8.270 nan 0.000 0.473 266 N N 0.144 118.871 118.700 0.045 0.000 2.368 266 N HA -0.000 4.737 4.740 -0.004 0.000 0.178 266 N C 0.008 175.533 175.510 0.024 0.000 1.076 266 N CA 0.289 53.353 53.050 0.025 0.000 0.889 266 N CB 0.422 38.925 38.487 0.027 0.000 1.040 266 N HN -0.068 nan 8.380 nan 0.000 0.463 267 K N 2.211 122.636 120.400 0.041 0.000 2.336 267 K HA 0.004 4.321 4.320 -0.004 0.000 0.262 267 K C 0.190 176.801 176.600 0.018 0.000 0.992 267 K CA 0.174 56.484 56.287 0.038 0.000 0.927 267 K CB 0.249 32.785 32.500 0.059 0.000 0.956 267 K HN 0.292 nan 8.250 nan 0.000 0.495 268 D N -0.150 120.259 120.400 0.015 0.000 2.228 268 D HA 0.293 4.930 4.640 -0.004 0.000 0.247 268 D C -2.013 174.288 176.300 0.002 0.000 0.995 268 D CA -1.916 52.084 54.000 0.000 0.000 0.903 268 D CB 1.323 42.122 40.800 -0.000 0.000 1.205 268 D HN -0.002 nan 8.370 nan 0.000 0.459 269 P HA -0.254 nan 4.420 nan 0.000 0.218 269 P C 1.295 178.599 177.300 0.006 0.000 1.154 269 P CA 1.451 64.543 63.100 -0.014 0.000 0.872 269 P CB 0.111 31.799 31.700 -0.021 0.000 0.790 270 Q N -0.563 119.244 119.800 0.012 0.000 2.224 270 Q HA -0.161 4.176 4.340 -0.004 0.000 0.203 270 Q C 2.032 178.053 176.000 0.036 0.000 0.970 270 Q CA 1.392 57.209 55.803 0.023 0.000 0.865 270 Q CB -0.397 28.354 28.738 0.022 0.000 0.922 270 Q HN 0.489 nan 8.270 nan 0.000 0.445 271 E N -0.122 120.101 120.200 0.038 0.000 2.072 271 E HA -0.095 4.253 4.350 -0.004 0.000 0.190 271 E C 2.050 178.689 176.600 0.064 0.000 0.982 271 E CA 0.589 57.021 56.400 0.053 0.000 0.803 271 E CB 0.013 29.742 29.700 0.048 0.000 0.755 271 E HN 0.291 nan 8.360 nan 0.000 0.453 272 I N 0.936 121.538 120.570 0.052 0.000 2.202 272 I HA -0.273 3.895 4.170 -0.004 0.000 0.242 272 I C 2.278 178.418 176.117 0.039 0.000 1.091 272 I CA 0.986 62.316 61.300 0.050 0.000 1.368 272 I CB -0.134 37.893 38.000 0.046 0.000 1.058 272 I HN 0.091 nan 8.210 nan 0.000 0.410 273 L N -0.304 120.937 121.223 0.029 0.000 2.079 273 L HA -0.239 4.099 4.340 -0.004 0.000 0.210 273 L C 2.400 179.285 176.870 0.024 0.000 1.081 273 L CA 0.880 55.734 54.840 0.023 0.000 0.752 273 L CB -0.476 41.595 42.059 0.020 0.000 0.896 273 L HN 0.267 nan 8.230 nan 0.000 0.433 274 L N -0.309 120.945 121.223 0.052 0.000 2.201 274 L HA -0.156 4.181 4.340 -0.004 0.000 0.212 274 L C 1.713 178.659 176.870 0.127 0.000 1.105 274 L CA 1.688 56.579 54.840 0.085 0.000 0.775 274 L CB -1.099 41.029 42.059 0.114 0.000 0.913 274 L HN 0.298 nan 8.230 nan 0.000 0.440 275 N N -1.434 117.344 118.700 0.131 0.000 2.280 275 N HA -0.018 4.720 4.740 -0.004 0.000 0.192 275 N C 1.446 176.985 175.510 0.048 0.000 1.109 275 N CA -0.014 53.158 53.050 0.203 0.000 0.855 275 N CB 0.239 38.870 38.487 0.239 0.000 0.974 275 N HN 0.310 nan 8.380 nan 0.000 0.482 276 E N 0.977 121.180 120.200 0.006 0.000 2.085 276 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 276 E C 1.882 178.445 176.600 -0.062 0.000 0.994 276 E CA 1.175 57.648 56.400 0.122 0.000 0.801 276 E CB -0.069 29.720 29.700 0.148 0.000 0.743 276 E HN 0.438 nan 8.360 nan 0.000 0.453 277 A N 0.552 123.135 122.820 -0.395 0.000 2.019 277 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 277 A C 1.405 178.714 177.584 -0.458 0.000 1.164 277 A CA 1.104 52.839 52.037 -0.503 0.000 0.644 277 A CB -0.479 18.116 19.000 -0.676 0.000 0.805 277 A HN 0.234 nan 8.150 nan 0.000 0.449 278 F N -0.684 119.295 119.950 0.049 0.000 2.641 278 F HA 0.190 4.714 4.527 -0.004 0.000 0.302 278 F C 1.547 177.349 175.800 0.002 0.000 1.098 278 F CA -0.008 58.004 58.000 0.020 0.000 1.318 278 F CB -0.546 38.467 39.000 0.021 0.000 1.035 278 F HN 0.047 nan 8.300 nan 0.000 0.551 279 V N -2.105 117.865 119.914 0.092 0.000 3.541 279 V HA 0.103 4.220 4.120 -0.004 0.000 0.272 279 V C 0.270 176.333 176.094 -0.052 0.000 1.215 279 V CA 0.194 62.516 62.300 0.037 0.000 1.176 279 V CB -1.063 30.772 31.823 0.020 0.000 0.854 279 V HN 0.073 nan 8.190 nan 0.000 0.496 280 V N 1.505 121.397 119.914 -0.037 0.000 2.733 280 V HA 0.448 4.566 4.120 -0.004 0.000 0.306 280 V C -1.152 174.888 176.094 -0.089 0.000 1.084 280 V CA -0.950 61.296 62.300 -0.091 0.000 0.905 280 V CB 2.679 34.449 31.823 -0.089 0.000 1.010 280 V HN 0.193 nan 8.190 nan 0.000 0.424 281 P HA -0.069 nan 4.420 nan 0.000 0.215 281 P C -0.231 176.959 177.300 -0.183 0.000 1.157 281 P CA 1.381 64.312 63.100 -0.281 0.000 0.863 281 P CB 0.088 31.455 31.700 -0.555 0.000 0.787 282 Y N -2.554 117.760 120.300 0.023 0.000 2.477 282 Y HA 0.807 5.355 4.550 -0.004 0.000 0.347 282 Y C 0.072 175.967 175.900 -0.007 0.000 0.981 282 Y CA -1.585 56.525 58.100 0.015 0.000 1.033 282 Y CB 1.506 39.976 38.460 0.017 0.000 1.245 282 Y HN -0.026 nan 8.280 nan 0.000 0.455 283 G N 0.445 109.369 108.800 0.207 0.000 3.140 283 G HA2 0.700 4.657 3.960 -0.004 0.000 0.271 283 G HA3 0.700 4.657 3.960 -0.004 0.000 0.271 283 G C -1.065 173.830 174.900 -0.007 0.000 1.370 283 G CA -0.628 44.528 45.100 0.093 0.000 1.014 283 G HN 0.968 nan 8.290 nan 0.000 0.541 284 T N -3.324 111.186 114.554 -0.072 0.000 2.778 284 T HA 0.585 4.932 4.350 -0.004 0.000 0.293 284 T C -2.421 172.187 174.700 -0.153 0.000 1.144 284 T CA -1.280 60.706 62.100 -0.190 0.000 1.010 284 T CB 1.795 70.512 68.868 -0.251 0.000 1.325 284 T HN 0.142 nan 8.240 nan 0.000 0.515 285 P HA 0.215 nan 4.420 nan 0.000 0.231 285 P C 0.668 177.947 177.300 -0.035 0.000 1.158 285 P CA 0.565 63.643 63.100 -0.037 0.000 0.763 285 P CB -0.040 31.726 31.700 0.109 0.000 0.805 286 L N -2.095 119.053 121.223 -0.125 0.000 2.959 286 L HA 0.188 4.526 4.340 -0.004 0.000 0.259 286 L C 0.461 177.225 176.870 -0.177 0.000 1.185 286 L CA -0.056 54.630 54.840 -0.257 0.000 0.998 286 L CB 0.193 42.023 42.059 -0.382 0.000 1.337 286 L HN -0.262 nan 8.230 nan 0.000 0.555 287 S N 0.185 115.822 115.700 -0.104 0.000 2.552 287 S HA 0.125 4.592 4.470 -0.004 0.000 0.289 287 S C 0.210 174.786 174.600 -0.041 0.000 1.304 287 S CA -0.024 58.142 58.200 -0.057 0.000 1.063 287 S CB 1.041 64.214 63.200 -0.046 0.000 0.848 287 S HN -0.033 nan 8.310 nan 0.000 0.499 288 V N 5.382 125.294 119.914 -0.004 0.000 2.266 288 V HA 0.171 4.288 4.120 -0.004 0.000 0.266 288 V C 0.841 176.910 176.094 -0.041 0.000 1.036 288 V CA -0.570 61.748 62.300 0.031 0.000 0.828 288 V CB 0.211 32.118 31.823 0.139 0.000 1.081 288 V HN 0.851 nan 8.190 nan 0.000 0.449 289 N N 2.761 121.416 118.700 -0.075 0.000 2.120 289 N HA -0.043 4.695 4.740 -0.004 0.000 0.188 289 N C -0.207 174.982 175.510 -0.535 0.000 1.024 289 N CA 1.366 54.246 53.050 -0.284 0.000 0.852 289 N CB 0.065 38.400 38.487 -0.254 0.000 1.003 289 N HN 0.504 nan 8.380 nan 0.000 0.424 290 F N -0.000 119.957 119.950 0.012 0.000 2.434 290 F HA 0.524 5.048 4.527 -0.004 0.000 0.355 290 F C 0.653 176.388 175.800 -0.108 0.000 1.115 290 F CA -0.822 57.196 58.000 0.029 0.000 1.010 290 F CB 1.702 40.781 39.000 0.132 0.000 1.234 290 F HN -0.142 nan 8.300 nan 0.000 0.439 291 G N 2.378 111.101 108.800 -0.127 0.000 3.022 291 G HA2 0.672 4.629 3.960 -0.004 0.000 0.284 291 G HA3 0.672 4.629 3.960 -0.004 0.000 0.284 291 G C -3.169 171.425 174.900 -0.511 0.000 1.375 291 G CA -2.159 42.555 45.100 -0.644 0.000 0.902 291 G HN 0.123 nan 8.290 nan 0.000 0.538 292 P HA 0.202 nan 4.420 nan 0.000 0.266 292 P C -0.012 177.193 177.300 -0.157 0.000 1.186 292 P CA 0.415 63.304 63.100 -0.350 0.000 0.767 292 P CB 0.686 32.095 31.700 -0.484 0.000 0.820 293 T N -2.027 112.497 114.554 -0.050 0.000 2.864 293 T HA 0.399 4.747 4.350 -0.004 0.000 0.299 293 T C -0.543 174.159 174.700 0.002 0.000 1.166 293 T CA -0.877 61.212 62.100 -0.018 0.000 1.007 293 T CB 0.615 69.496 68.868 0.023 0.000 1.219 293 T HN -0.022 nan 8.240 nan 0.000 0.506 294 V N 3.208 123.126 119.914 0.006 0.000 2.370 294 V HA 0.197 4.315 4.120 -0.004 0.000 0.257 294 V C 0.734 176.853 176.094 0.042 0.000 1.064 294 V CA -0.066 62.244 62.300 0.017 0.000 0.975 294 V CB -0.205 31.621 31.823 0.004 0.000 1.067 294 V HN 1.051 nan 8.190 nan 0.000 0.485 295 D N 2.894 123.337 120.400 0.071 0.000 2.369 295 D HA 0.137 4.775 4.640 -0.004 0.000 0.211 295 D C 1.496 177.849 176.300 0.090 0.000 1.077 295 D CA 0.587 54.642 54.000 0.092 0.000 0.842 295 D CB 0.525 41.411 40.800 0.144 0.000 0.947 295 D HN 0.704 nan 8.370 nan 0.000 0.509 296 G N 0.587 109.431 108.800 0.073 0.000 2.168 296 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.263 296 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.263 296 G C 0.486 175.438 174.900 0.087 0.000 0.977 296 G CA 0.782 45.918 45.100 0.060 0.000 0.659 296 G HN 0.517 nan 8.290 nan 0.000 0.533 297 D N -1.637 118.853 120.400 0.151 0.000 3.106 297 D HA 0.206 4.844 4.640 -0.004 0.000 0.216 297 D C 1.713 178.181 176.300 0.281 0.000 1.540 297 D CA 0.440 54.579 54.000 0.232 0.000 1.389 297 D CB -0.547 40.438 40.800 0.308 0.000 1.080 297 D HN 0.122 nan 8.370 nan 0.000 0.270 298 F N 1.230 121.300 119.950 0.200 0.000 2.134 298 F HA 0.226 4.751 4.527 -0.004 0.000 0.299 298 F C 0.593 176.328 175.800 -0.107 0.000 1.097 298 F CA 1.030 58.946 58.000 -0.141 0.000 1.264 298 F CB 0.349 38.991 39.000 -0.597 0.000 1.001 298 F HN -0.060 nan 8.300 nan 0.000 0.479 299 L N 0.940 122.231 121.223 0.112 0.000 2.342 299 L HA 0.200 4.537 4.340 -0.004 0.000 0.276 299 L C 1.037 177.910 176.870 0.004 0.000 0.997 299 L CA -0.126 54.723 54.840 0.016 0.000 0.838 299 L CB 1.632 43.725 42.059 0.057 0.000 1.224 299 L HN 0.106 nan 8.230 nan 0.000 0.416 300 T N -1.501 113.033 114.554 -0.034 0.000 3.100 300 T HA 0.095 4.442 4.350 -0.004 0.000 0.253 300 T C 0.276 174.963 174.700 -0.021 0.000 1.118 300 T CA 0.198 62.286 62.100 -0.019 0.000 1.058 300 T CB 0.207 69.057 68.868 -0.030 0.000 0.953 300 T HN 0.508 nan 8.240 nan 0.000 0.515 301 D N -0.523 119.857 120.400 -0.034 0.000 2.710 301 D HA 0.281 4.918 4.640 -0.004 0.000 0.276 301 D C -1.021 175.255 176.300 -0.040 0.000 1.267 301 D CA -0.776 53.207 54.000 -0.028 0.000 0.772 301 D CB 1.259 42.042 40.800 -0.028 0.000 1.299 301 D HN 0.141 nan 8.370 nan 0.000 0.421 302 M N 2.110 121.695 119.600 -0.024 0.000 2.260 302 M HA 0.126 4.603 4.480 -0.004 0.000 0.348 302 M C -1.383 174.886 176.300 -0.051 0.000 1.342 302 M CA -0.768 54.516 55.300 -0.026 0.000 1.040 302 M CB 0.504 33.106 32.600 0.003 0.000 1.810 302 M HN 0.210 nan 8.290 nan 0.000 0.453 303 P HA -0.127 nan 4.420 nan 0.000 0.229 303 P C 0.447 177.746 177.300 -0.001 0.000 1.160 303 P CA 1.040 63.983 63.100 -0.262 0.000 0.777 303 P CB -0.186 31.036 31.700 -0.796 0.000 0.814 304 D N 0.625 121.115 120.400 0.151 0.000 2.182 304 D HA -0.164 4.474 4.640 -0.004 0.000 0.201 304 D C 1.950 178.345 176.300 0.159 0.000 0.986 304 D CA 0.971 55.109 54.000 0.230 0.000 0.847 304 D CB -1.122 39.776 40.800 0.163 0.000 0.942 304 D HN 0.252 nan 8.370 nan 0.000 0.467 305 I N 0.428 121.052 120.570 0.090 0.000 2.233 305 I HA -0.191 3.976 4.170 -0.004 0.000 0.243 305 I C 2.687 178.842 176.117 0.062 0.000 1.093 305 I CA 0.534 61.874 61.300 0.068 0.000 1.380 305 I CB -0.308 37.712 38.000 0.033 0.000 1.067 305 I HN -0.073 nan 8.210 nan 0.000 0.413 306 L N 0.249 121.494 121.223 0.036 0.000 2.013 306 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 306 L C 2.671 179.627 176.870 0.143 0.000 1.073 306 L CA 1.240 56.099 54.840 0.032 0.000 0.753 306 L CB -0.744 41.312 42.059 -0.005 0.000 0.890 306 L HN 0.293 nan 8.230 nan 0.000 0.432 307 L N 0.348 121.722 121.223 0.252 0.000 1.994 307 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 307 L C 2.541 179.600 176.870 0.315 0.000 1.071 307 L CA 1.914 56.968 54.840 0.357 0.000 0.745 307 L CB -0.607 41.703 42.059 0.418 0.000 0.892 307 L HN 0.199 nan 8.230 nan 0.000 0.431 308 E N -0.347 120.002 120.200 0.247 0.000 2.130 308 E HA -0.201 4.147 4.350 -0.004 0.000 0.196 308 E C 1.763 178.556 176.600 0.321 0.000 0.998 308 E CA 1.737 58.293 56.400 0.260 0.000 0.806 308 E CB -0.266 29.541 29.700 0.179 0.000 0.738 308 E HN 0.586 nan 8.360 nan 0.000 0.459 309 L N -1.604 119.712 121.223 0.155 0.000 2.728 309 L HA 0.351 4.689 4.340 -0.004 0.000 0.238 309 L C 1.064 177.685 176.870 -0.416 0.000 1.143 309 L CA 0.188 55.073 54.840 0.074 0.000 0.937 309 L CB 0.388 42.458 42.059 0.018 0.000 1.225 309 L HN 0.371 nan 8.230 nan 0.000 0.507 310 G N 0.213 108.550 108.800 -0.771 0.000 2.132 310 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.228 310 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.228 310 G C 0.247 174.189 174.900 -1.597 0.000 1.000 310 G CA -0.329 43.475 45.100 -2.161 0.000 0.693 310 G HN 0.318 nan 8.290 nan 0.000 0.515 311 Q N -0.205 119.117 119.800 -0.796 0.000 2.901 311 Q HA 0.544 4.881 4.340 -0.004 0.000 0.265 311 Q C -0.117 175.735 176.000 -0.246 0.000 1.263 311 Q CA 0.007 55.512 55.803 -0.496 0.000 1.088 311 Q CB -0.098 28.488 28.738 -0.252 0.000 1.339 311 Q HN 0.768 nan 8.270 nan 0.000 0.546 312 F N -2.197 117.639 119.950 -0.190 0.000 2.745 312 F HA 0.488 5.012 4.527 -0.005 0.000 0.316 312 F C -0.402 175.399 175.800 0.002 0.000 1.155 312 F CA -1.644 56.335 58.000 -0.034 0.000 0.937 312 F CB 0.885 39.922 39.000 0.062 0.000 1.361 312 F HN -0.201 nan 8.300 nan 0.000 0.472 313 K N 1.916 122.554 120.400 0.397 0.000 2.416 313 K HA 0.121 4.438 4.320 -0.004 0.000 0.283 313 K C -0.708 176.068 176.600 0.293 0.000 1.037 313 K CA -0.380 56.031 56.287 0.207 0.000 0.995 313 K CB 0.490 32.980 32.500 -0.016 0.000 0.938 313 K HN 0.497 nan 8.250 nan 0.000 0.475 314 K N 3.385 123.861 120.400 0.126 0.000 2.292 314 K HA 0.133 4.451 4.320 -0.004 0.000 0.290 314 K C -0.064 176.624 176.600 0.147 0.000 1.083 314 K CA -0.051 56.309 56.287 0.123 0.000 0.918 314 K CB 1.209 33.724 32.500 0.026 0.000 1.089 314 K HN 0.735 nan 8.250 nan 0.000 0.473 315 T N 1.323 116.054 114.554 0.294 0.000 2.677 315 T HA 0.214 4.562 4.350 -0.004 0.000 0.305 315 T C -1.489 173.433 174.700 0.371 0.000 1.569 315 T CA -0.691 61.547 62.100 0.230 0.000 0.984 315 T CB 0.930 69.859 68.868 0.103 0.000 1.629 315 T HN 0.386 nan 8.240 nan 0.000 0.494 316 Q N 1.206 121.171 119.800 0.275 0.000 2.259 316 Q HA 0.725 5.062 4.340 -0.004 0.000 0.246 316 Q C -0.161 176.109 176.000 0.450 0.000 0.920 316 Q CA -0.370 55.659 55.803 0.378 0.000 0.895 316 Q CB 0.946 29.895 28.738 0.352 0.000 1.220 316 Q HN 0.644 nan 8.270 nan 0.000 0.439 317 I N -1.543 119.242 120.570 0.359 0.000 2.785 317 I HA 0.640 4.808 4.170 -0.004 0.000 0.302 317 I C -1.320 174.740 176.117 -0.095 0.000 1.069 317 I CA -1.344 60.031 61.300 0.126 0.000 1.045 317 I CB 1.773 39.636 38.000 -0.229 0.000 1.236 317 I HN 0.482 nan 8.210 nan 0.000 0.429 318 L N 5.699 126.627 121.223 -0.491 0.000 2.349 318 L HA 0.754 5.092 4.340 -0.004 0.000 0.278 318 L C -1.467 175.178 176.870 -0.376 0.000 0.996 318 L CA -0.620 53.818 54.840 -0.671 0.000 0.825 318 L CB 1.657 42.813 42.059 -1.505 0.000 1.243 318 L HN 0.575 nan 8.230 nan 0.000 0.412 319 V N 3.884 123.623 119.914 -0.291 0.000 2.735 319 V HA 0.937 5.055 4.120 -0.004 0.000 0.310 319 V C 0.230 175.723 176.094 -1.001 0.000 1.061 319 V CA -0.334 61.711 62.300 -0.425 0.000 0.913 319 V CB 1.729 33.399 31.823 -0.256 0.000 1.005 319 V HN 0.903 nan 8.190 nan 0.000 0.428 320 G N 1.631 109.724 108.800 -1.179 0.000 2.649 320 G HA2 0.837 4.795 3.960 -0.004 0.000 0.290 320 G HA3 0.837 4.795 3.960 -0.004 0.000 0.290 320 G C -1.384 172.936 174.900 -0.967 0.000 1.426 320 G CA -0.046 43.783 45.100 -2.118 0.000 0.794 320 G HN 1.372 nan 8.290 nan 0.000 0.483 321 V N -2.530 117.037 119.914 -0.579 0.000 3.206 321 V HA 0.782 4.899 4.120 -0.004 0.000 0.305 321 V C -1.303 174.876 176.094 0.142 0.000 1.257 321 V CA -1.503 60.781 62.300 -0.027 0.000 1.057 321 V CB 1.856 33.782 31.823 0.172 0.000 1.075 321 V HN 0.621 nan 8.190 nan 0.000 0.443 322 N N 0.832 119.609 118.700 0.130 0.000 2.466 322 N HA 0.460 5.197 4.740 -0.004 0.000 0.294 322 N C 0.553 176.050 175.510 -0.022 0.000 1.129 322 N CA -0.519 52.593 53.050 0.103 0.000 0.931 322 N CB 1.934 40.495 38.487 0.124 0.000 1.193 322 N HN 0.943 nan 8.380 nan 0.000 0.500 323 K N 0.241 120.510 120.400 -0.219 0.000 2.032 323 K HA -0.087 4.231 4.320 -0.004 0.000 0.209 323 K C -0.512 176.140 176.600 0.087 0.000 1.048 323 K CA 1.381 57.555 56.287 -0.188 0.000 0.927 323 K CB 0.167 32.541 32.500 -0.209 0.000 0.712 323 K HN 0.524 nan 8.250 nan 0.000 0.441 324 D N 1.096 121.538 120.400 0.070 0.000 3.123 324 D HA 0.020 4.658 4.640 -0.004 0.000 0.305 324 D C 0.338 176.687 176.300 0.081 0.000 1.373 324 D CA -0.059 53.999 54.000 0.096 0.000 0.889 324 D CB 0.959 41.800 40.800 0.069 0.000 1.070 324 D HN 0.207 nan 8.370 nan 0.000 0.494 325 E N 0.701 120.962 120.200 0.103 0.000 2.108 325 E HA -0.193 4.155 4.350 -0.004 0.000 0.203 325 E C 1.944 178.604 176.600 0.100 0.000 1.022 325 E CA 1.252 57.687 56.400 0.058 0.000 0.823 325 E CB -0.061 29.687 29.700 0.081 0.000 0.744 325 E HN 0.408 nan 8.360 nan 0.000 0.456 326 G N 0.662 109.554 108.800 0.155 0.000 2.712 326 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.212 326 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.212 326 G C 1.645 176.633 174.900 0.147 0.000 1.142 326 G CA 1.060 46.273 45.100 0.189 0.000 0.789 326 G HN 0.386 nan 8.290 nan 0.000 0.535 327 T N -0.419 114.169 114.554 0.057 0.000 2.759 327 T HA -0.012 4.336 4.350 -0.004 0.000 0.269 327 T C 2.560 177.166 174.700 -0.157 0.000 1.042 327 T CA 1.633 63.735 62.100 0.004 0.000 1.140 327 T CB -0.423 68.419 68.868 -0.043 0.000 0.864 327 T HN 0.283 nan 8.240 nan 0.000 0.455 328 A N 0.978 123.580 122.820 -0.363 0.000 2.024 328 A HA 0.086 4.403 4.320 -0.004 0.000 0.220 328 A C 1.863 179.185 177.584 -0.438 0.000 1.164 328 A CA 1.317 52.956 52.037 -0.663 0.000 0.643 328 A CB -1.057 17.354 19.000 -0.981 0.000 0.806 328 A HN 0.621 nan 8.150 nan 0.000 0.451 329 F N -0.665 119.272 119.950 -0.022 0.000 2.743 329 F HA 0.205 4.730 4.527 -0.004 0.000 0.297 329 F C 1.719 177.728 175.800 0.347 0.000 1.131 329 F CA 0.172 58.261 58.000 0.149 0.000 1.426 329 F CB -0.190 38.867 39.000 0.095 0.000 1.116 329 F HN 0.070 nan 8.300 nan 0.000 0.583 330 L N -0.007 121.385 121.223 0.282 0.000 2.217 330 L HA -0.071 4.267 4.340 -0.004 0.000 0.211 330 L C 2.184 179.171 176.870 0.194 0.000 1.107 330 L CA 0.711 55.602 54.840 0.085 0.000 0.783 330 L CB -0.608 41.149 42.059 -0.503 0.000 0.919 330 L HN 0.156 nan 8.230 nan 0.000 0.442 331 V N -5.034 115.069 119.914 0.315 0.000 3.573 331 V HA -0.096 4.022 4.120 -0.004 0.000 0.270 331 V C 0.936 177.139 176.094 0.183 0.000 1.221 331 V CA 0.495 62.993 62.300 0.331 0.000 1.163 331 V CB -1.243 30.779 31.823 0.332 0.000 0.847 331 V HN 0.279 nan 8.190 nan 0.000 0.468 332 Y N 1.757 122.210 120.300 0.255 0.000 2.746 332 Y HA 0.692 5.240 4.550 -0.004 0.000 0.312 332 Y C 1.603 177.556 175.900 0.088 0.000 1.117 332 Y CA 0.061 58.264 58.100 0.173 0.000 1.324 332 Y CB 0.583 39.135 38.460 0.155 0.000 1.173 332 Y HN 0.388 nan 8.280 nan 0.000 0.529 333 G N -1.111 107.806 108.800 0.195 0.000 2.870 333 G HA2 0.057 4.014 3.960 -0.004 0.000 0.216 333 G HA3 0.057 4.014 3.960 -0.004 0.000 0.216 333 G C -0.017 174.943 174.900 0.101 0.000 0.973 333 G CA -0.325 44.834 45.100 0.097 0.000 0.807 333 G HN 0.428 nan 8.290 nan 0.000 0.573 334 A N 1.076 124.020 122.820 0.206 0.000 2.328 334 A HA 0.764 5.081 4.320 -0.004 0.000 0.284 334 A C -2.258 175.561 177.584 0.393 0.000 1.160 334 A CA -1.186 51.032 52.037 0.303 0.000 0.818 334 A CB 0.384 19.591 19.000 0.344 0.000 1.087 334 A HN 0.058 nan 8.150 nan 0.000 0.504 335 P HA 0.313 nan 4.420 nan 0.000 0.268 335 P C 1.007 178.405 177.300 0.162 0.000 1.204 335 P CA 1.654 64.867 63.100 0.188 0.000 0.768 335 P CB 0.867 32.643 31.700 0.127 0.000 0.842 336 G N 1.301 110.138 108.800 0.061 0.000 2.179 336 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.260 336 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.260 336 G C -0.137 174.618 174.900 -0.242 0.000 0.977 336 G CA -0.488 44.547 45.100 -0.109 0.000 0.641 336 G HN 0.402 nan 8.290 nan 0.000 0.533 337 F N 1.119 121.099 119.950 0.049 0.000 2.421 337 F HA 0.735 5.260 4.527 -0.004 0.000 0.337 337 F C 0.613 176.501 175.800 0.146 0.000 1.105 337 F CA 0.016 58.053 58.000 0.062 0.000 1.049 337 F CB 2.279 41.377 39.000 0.164 0.000 1.139 337 F HN 0.134 nan 8.300 nan 0.000 0.479 338 S N 1.936 117.848 115.700 0.353 0.000 2.536 338 S HA 0.270 4.738 4.470 -0.004 0.000 0.271 338 S C 0.322 175.205 174.600 0.472 0.000 1.134 338 S CA -0.907 57.501 58.200 0.345 0.000 0.897 338 S CB 1.333 64.644 63.200 0.185 0.000 1.094 338 S HN 0.750 nan 8.310 nan 0.000 0.473 339 K N 1.603 122.184 120.400 0.302 0.000 2.362 339 K HA 0.055 4.373 4.320 -0.004 0.000 0.200 339 K C 0.003 176.665 176.600 0.103 0.000 1.046 339 K CA 1.338 57.729 56.287 0.174 0.000 0.952 339 K CB -0.143 32.270 32.500 -0.145 0.000 0.753 339 K HN 0.480 nan 8.250 nan 0.000 0.466 340 D N 1.107 121.559 120.400 0.087 0.000 2.358 340 D HA 0.050 4.687 4.640 -0.004 0.000 0.224 340 D C -0.494 175.857 176.300 0.086 0.000 1.123 340 D CA 0.094 54.117 54.000 0.039 0.000 0.833 340 D CB 0.027 40.823 40.800 -0.006 0.000 0.946 340 D HN 0.480 nan 8.370 nan 0.000 0.505 341 N N -0.582 118.216 118.700 0.162 0.000 3.179 341 N HA -0.045 4.693 4.740 -0.004 0.000 0.250 341 N C -0.140 175.451 175.510 0.136 0.000 1.507 341 N CA -0.694 52.423 53.050 0.111 0.000 0.883 341 N CB 0.082 38.588 38.487 0.031 0.000 1.435 341 N HN -0.271 nan 8.380 nan 0.000 0.532 342 N N -0.832 117.871 118.700 0.005 0.000 2.449 342 N HA 0.031 4.769 4.740 -0.004 0.000 0.191 342 N C -0.703 174.509 175.510 -0.497 0.000 1.161 342 N CA 0.394 53.376 53.050 -0.114 0.000 0.863 342 N CB -0.482 37.994 38.487 -0.019 0.000 0.980 342 N HN 0.545 nan 8.380 nan 0.000 0.458 343 S N -0.431 114.988 115.700 -0.468 0.000 3.473 343 S HA -0.154 4.313 4.470 -0.004 0.000 0.339 343 S C 0.112 174.318 174.600 -0.656 0.000 1.148 343 S CA 0.247 58.035 58.200 -0.687 0.000 0.969 343 S CB -1.533 60.992 63.200 -1.126 0.000 0.936 343 S HN 0.442 nan 8.310 nan 0.000 0.530 344 I N 2.155 122.487 120.570 -0.396 0.000 2.845 344 I HA 0.023 4.190 4.170 -0.004 0.000 0.290 344 I C 0.812 176.755 176.117 -0.291 0.000 1.202 344 I CA 0.734 61.866 61.300 -0.281 0.000 1.406 344 I CB -1.149 36.748 38.000 -0.171 0.000 1.383 344 I HN 0.423 nan 8.210 nan 0.000 0.549 345 I N 3.490 123.901 120.570 -0.264 0.000 3.067 345 I HA 0.736 4.904 4.170 -0.004 0.000 0.312 345 I C 0.434 176.497 176.117 -0.090 0.000 1.073 345 I CA -0.775 60.394 61.300 -0.218 0.000 1.016 345 I CB 2.124 39.946 38.000 -0.297 0.000 1.227 345 I HN 0.532 nan 8.210 nan 0.000 0.456 346 T N -0.866 113.619 114.554 -0.115 0.000 2.912 346 T HA 0.367 4.715 4.350 -0.004 0.000 0.280 346 T C 0.920 175.354 174.700 -0.442 0.000 0.989 346 T CA -0.564 61.426 62.100 -0.183 0.000 0.995 346 T CB 1.683 70.480 68.868 -0.118 0.000 1.077 346 T HN 0.900 nan 8.240 nan 0.000 0.531 347 R N 0.571 120.619 120.500 -0.754 0.000 2.133 347 R HA -0.162 4.176 4.340 -0.004 0.000 0.247 347 R C 2.175 178.299 176.300 -0.294 0.000 1.151 347 R CA 1.895 57.382 56.100 -1.022 0.000 0.971 347 R CB -0.259 29.745 30.300 -0.493 0.000 0.866 347 R HN 0.765 nan 8.270 nan 0.000 0.447 348 K N 0.028 120.344 120.400 -0.141 0.000 2.167 348 K HA -0.090 4.228 4.320 -0.004 0.000 0.203 348 K C 1.644 178.265 176.600 0.035 0.000 1.052 348 K CA 1.274 57.553 56.287 -0.013 0.000 0.956 348 K CB 0.182 32.678 32.500 -0.008 0.000 0.735 348 K HN 0.281 nan 8.250 nan 0.000 0.451 349 E N -0.143 120.068 120.200 0.017 0.000 2.072 349 E HA -0.186 4.162 4.350 -0.004 0.000 0.191 349 E C 1.633 178.339 176.600 0.176 0.000 0.985 349 E CA 1.194 57.638 56.400 0.073 0.000 0.801 349 E CB -0.162 29.551 29.700 0.021 0.000 0.750 349 E HN 0.266 nan 8.360 nan 0.000 0.452 350 F N 2.097 122.066 119.950 0.031 0.000 2.091 350 F HA -0.319 4.205 4.527 -0.004 0.000 0.299 350 F C 2.239 178.133 175.800 0.158 0.000 1.103 350 F CA 1.867 59.958 58.000 0.151 0.000 1.228 350 F CB -0.065 39.034 39.000 0.164 0.000 0.984 350 F HN -0.032 nan 8.300 nan 0.000 0.477 351 Q N -0.249 119.726 119.800 0.291 0.000 2.096 351 Q HA -0.221 4.117 4.340 -0.004 0.000 0.204 351 Q C 2.139 178.194 176.000 0.091 0.000 0.982 351 Q CA 1.687 57.597 55.803 0.180 0.000 0.850 351 Q CB -0.262 28.583 28.738 0.178 0.000 0.901 351 Q HN 0.425 nan 8.270 nan 0.000 0.422 352 E N -0.139 120.119 120.200 0.096 0.000 2.072 352 E HA -0.111 4.236 4.350 -0.004 0.000 0.191 352 E C 2.102 178.757 176.600 0.091 0.000 0.985 352 E CA 1.147 57.598 56.400 0.085 0.000 0.801 352 E CB -0.448 29.303 29.700 0.086 0.000 0.750 352 E HN 0.479 nan 8.360 nan 0.000 0.452 353 G N 1.351 110.218 108.800 0.111 0.000 2.442 353 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.219 353 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.219 353 G C 1.725 176.738 174.900 0.189 0.000 1.141 353 G CA 0.702 45.901 45.100 0.166 0.000 0.763 353 G HN 0.198 nan 8.290 nan 0.000 0.554 354 L N -0.271 120.992 121.223 0.068 0.000 2.093 354 L HA -0.013 4.324 4.340 -0.004 0.000 0.208 354 L C 2.906 179.927 176.870 0.251 0.000 1.085 354 L CA 1.139 56.099 54.840 0.201 0.000 0.755 354 L CB -0.341 41.746 42.059 0.047 0.000 0.904 354 L HN 0.172 nan 8.230 nan 0.000 0.435 355 K N 0.065 120.542 120.400 0.128 0.000 2.103 355 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 355 K C 2.055 178.664 176.600 0.016 0.000 1.048 355 K CA 1.087 57.421 56.287 0.079 0.000 0.930 355 K CB -0.048 32.482 32.500 0.051 0.000 0.716 355 K HN 0.172 nan 8.250 nan 0.000 0.444 356 I N -0.005 120.557 120.570 -0.012 0.000 2.202 356 I HA -0.205 3.962 4.170 -0.004 0.000 0.242 356 I C 1.920 177.825 176.117 -0.353 0.000 1.091 356 I CA 1.658 62.842 61.300 -0.192 0.000 1.368 356 I CB -0.778 37.063 38.000 -0.265 0.000 1.058 356 I HN 0.047 nan 8.210 nan 0.000 0.410 357 F N -0.523 119.375 119.950 -0.087 0.000 2.664 357 F HA 0.037 4.562 4.527 -0.004 0.000 0.296 357 F C 0.859 176.302 175.800 -0.595 0.000 1.125 357 F CA 0.471 58.275 58.000 -0.328 0.000 1.444 357 F CB -0.110 38.664 39.000 -0.377 0.000 1.114 357 F HN -0.138 nan 8.300 nan 0.000 0.576 358 F N -0.581 119.407 119.950 0.062 0.000 2.564 358 F HA 0.354 4.878 4.527 -0.004 0.000 0.329 358 F C -1.817 173.939 175.800 -0.074 0.000 1.458 358 F CA -2.112 55.908 58.000 0.032 0.000 1.117 358 F CB 0.088 39.138 39.000 0.083 0.000 1.383 358 F HN -0.211 nan 8.300 nan 0.000 0.571 359 P HA -0.135 nan 4.420 nan 0.000 0.219 359 P C 0.482 177.507 177.300 -0.460 0.000 1.153 359 P CA 1.785 64.597 63.100 -0.479 0.000 0.865 359 P CB 0.252 31.385 31.700 -0.945 0.000 0.788 360 G N -2.729 105.939 108.800 -0.220 0.000 1.875 360 G HA2 0.289 4.247 3.960 -0.004 0.000 0.218 360 G HA3 0.289 4.247 3.960 -0.004 0.000 0.218 360 G C -1.154 173.780 174.900 0.056 0.000 1.648 360 G CA -0.541 44.544 45.100 -0.025 0.000 0.941 360 G HN -0.030 nan 8.290 nan 0.000 0.689 361 V N 0.037 119.999 119.914 0.081 0.000 4.438 361 V HA -0.203 3.914 4.120 -0.004 0.000 0.425 361 V C 1.430 177.564 176.094 0.066 0.000 0.682 361 V CA 0.960 63.311 62.300 0.086 0.000 1.725 361 V CB -2.055 29.893 31.823 0.208 0.000 2.088 361 V HN 2.445 nan 8.190 nan 0.000 0.484 362 S N 1.733 117.464 115.700 0.052 0.000 2.563 362 S HA 0.177 4.644 4.470 -0.004 0.000 0.269 362 S C 1.022 175.677 174.600 0.093 0.000 1.364 362 S CA 0.645 58.892 58.200 0.079 0.000 1.010 362 S CB 1.249 64.511 63.200 0.102 0.000 0.877 362 S HN 0.944 nan 8.310 nan 0.000 0.549 363 E N 0.569 120.837 120.200 0.112 0.000 2.150 363 E HA -0.066 4.282 4.350 -0.004 0.000 0.193 363 E C 1.424 178.110 176.600 0.143 0.000 0.985 363 E CA 1.374 57.843 56.400 0.115 0.000 0.814 363 E CB -0.440 29.328 29.700 0.112 0.000 0.752 363 E HN 0.764 nan 8.360 nan 0.000 0.466 364 F N -0.200 119.776 119.950 0.043 0.000 2.146 364 F HA 0.006 4.530 4.527 -0.004 0.000 0.298 364 F C 2.015 177.865 175.800 0.084 0.000 1.096 364 F CA 1.727 59.760 58.000 0.055 0.000 1.275 364 F CB -0.604 38.419 39.000 0.038 0.000 1.008 364 F HN 0.103 nan 8.300 nan 0.000 0.480 365 G N 0.959 109.715 108.800 -0.073 0.000 2.553 365 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.218 365 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.218 365 G C 1.694 176.568 174.900 -0.043 0.000 1.195 365 G CA 1.306 46.313 45.100 -0.156 0.000 0.779 365 G HN 0.379 nan 8.290 nan 0.000 0.577 366 K N 0.325 120.722 120.400 -0.005 0.000 2.148 366 K HA -0.030 4.287 4.320 -0.004 0.000 0.204 366 K C 2.418 179.036 176.600 0.030 0.000 1.050 366 K CA 1.133 57.422 56.287 0.002 0.000 0.942 366 K CB -0.126 32.399 32.500 0.040 0.000 0.724 366 K HN 0.421 nan 8.250 nan 0.000 0.446 367 E N 0.728 120.935 120.200 0.012 0.000 2.150 367 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 367 E C 2.145 178.764 176.600 0.031 0.000 0.985 367 E CA 1.429 57.854 56.400 0.043 0.000 0.814 367 E CB 0.048 29.772 29.700 0.041 0.000 0.752 367 E HN 0.300 nan 8.360 nan 0.000 0.466 368 S N 0.557 116.212 115.700 -0.074 0.000 2.406 368 S HA -0.098 4.370 4.470 -0.004 0.000 0.228 368 S C 2.025 176.716 174.600 0.152 0.000 1.020 368 S CA 0.473 58.697 58.200 0.040 0.000 0.965 368 S CB -0.358 62.863 63.200 0.036 0.000 0.798 368 S HN 0.165 nan 8.310 nan 0.000 0.488 369 I N 1.146 121.799 120.570 0.139 0.000 2.179 369 I HA -0.145 4.022 4.170 -0.004 0.000 0.242 369 I C 2.566 178.763 176.117 0.133 0.000 1.088 369 I CA 1.356 62.661 61.300 0.008 0.000 1.357 369 I CB -0.477 37.487 38.000 -0.061 0.000 1.051 369 I HN 0.307 nan 8.210 nan 0.000 0.409 370 L N 0.516 121.868 121.223 0.215 0.000 2.012 370 L HA -0.268 4.070 4.340 -0.004 0.000 0.210 370 L C 2.447 179.373 176.870 0.092 0.000 1.073 370 L CA 1.807 56.820 54.840 0.287 0.000 0.748 370 L CB -0.646 41.599 42.059 0.310 0.000 0.891 370 L HN 0.175 nan 8.230 nan 0.000 0.431 371 F N -0.418 119.493 119.950 -0.065 0.000 2.091 371 F HA -0.341 4.184 4.527 -0.005 0.000 0.299 371 F C 2.522 178.177 175.800 -0.241 0.000 1.103 371 F CA 2.201 60.112 58.000 -0.148 0.000 1.228 371 F CB -0.409 38.525 39.000 -0.110 0.000 0.984 371 F HN 0.329 nan 8.300 nan 0.000 0.477 372 H N -1.400 117.473 119.070 -0.329 0.000 2.319 372 H HA -0.202 4.351 4.556 -0.004 0.000 0.299 372 H C 1.410 176.364 175.328 -0.623 0.000 1.092 372 H CA 2.532 58.199 56.048 -0.635 0.000 1.302 372 H CB -0.487 28.636 29.762 -1.066 0.000 1.373 372 H HN 0.413 nan 8.280 nan 0.000 0.497 373 Y N -0.632 119.462 120.300 -0.345 0.000 2.461 373 Y HA 0.102 4.650 4.550 -0.004 0.000 0.277 373 Y C 1.268 176.812 175.900 -0.592 0.000 1.182 373 Y CA 0.734 58.666 58.100 -0.280 0.000 1.276 373 Y CB 0.644 39.144 38.460 0.067 0.000 1.087 373 Y HN 0.340 nan 8.280 nan 0.000 0.519 374 T N -4.714 109.369 114.554 -0.785 0.000 3.288 374 T HA 0.095 4.443 4.350 -0.004 0.000 0.293 374 T C 0.042 173.734 174.700 -1.680 0.000 1.008 374 T CA -0.378 60.735 62.100 -1.646 0.000 0.929 374 T CB -0.120 68.068 68.868 -1.134 0.000 1.152 374 T HN -0.036 nan 8.240 nan 0.000 0.517 375 D N 2.342 122.086 120.400 -1.094 0.000 2.551 375 D HA 0.142 4.779 4.640 -0.004 0.000 0.223 375 D C -0.246 175.730 176.300 -0.540 0.000 1.144 375 D CA -0.466 53.057 54.000 -0.796 0.000 1.025 375 D CB -0.110 40.303 40.800 -0.646 0.000 1.085 375 D HN 0.534 nan 8.370 nan 0.000 0.506 376 W N 1.227 122.384 121.300 -0.238 0.000 2.187 376 W HA 0.091 4.748 4.660 -0.004 0.000 0.348 376 W C 1.042 177.470 176.519 -0.152 0.000 1.282 376 W CA -0.809 56.417 57.345 -0.199 0.000 1.271 376 W CB 0.530 29.869 29.460 -0.202 0.000 1.170 376 W HN 0.120 nan 8.180 nan 0.000 0.583 377 V N -0.224 119.786 119.914 0.160 0.000 2.939 377 V HA 0.250 4.367 4.120 -0.004 0.000 0.320 377 V C -0.817 175.299 176.094 0.036 0.000 1.101 377 V CA -0.349 61.982 62.300 0.052 0.000 1.345 377 V CB 0.532 32.359 31.823 0.006 0.000 1.079 377 V HN 0.793 nan 8.190 nan 0.000 0.549 378 D N 0.213 120.628 120.400 0.025 0.000 1.555 378 D HA -0.018 4.620 4.640 -0.004 0.000 0.725 378 D C 1.137 177.423 176.300 -0.023 0.000 0.683 378 D CA 0.957 54.984 54.000 0.045 0.000 1.214 378 D CB 0.334 41.158 40.800 0.041 0.000 1.335 378 D HN 0.229 nan 8.370 nan 0.000 0.468 379 D N 0.654 121.033 120.400 -0.035 0.000 6.734 379 D HA -0.276 4.361 4.640 -0.004 0.000 0.249 379 D C 0.244 176.498 176.300 -0.077 0.000 1.914 379 D CA 2.547 56.517 54.000 -0.051 0.000 0.743 379 D CB -0.246 40.520 40.800 -0.057 0.000 0.703 379 D HN 0.374 nan 8.370 nan 0.000 0.928 380 Q N -1.484 118.228 119.800 -0.146 0.000 2.447 380 Q HA -0.188 4.149 4.340 -0.004 0.000 0.316 380 Q C -0.698 175.218 176.000 -0.140 0.000 1.448 380 Q CA 0.984 56.674 55.803 -0.189 0.000 0.804 380 Q CB -1.275 27.396 28.738 -0.111 0.000 1.107 380 Q HN 0.453 nan 8.270 nan 0.000 0.373 381 R N -1.931 118.481 120.500 -0.146 0.000 2.983 381 R HA -0.189 4.149 4.340 -0.004 0.000 0.272 381 R C -1.935 174.213 176.300 -0.253 0.000 0.926 381 R CA 0.581 56.558 56.100 -0.206 0.000 0.667 381 R CB -0.737 29.411 30.300 -0.253 0.000 1.540 381 R HN 0.322 nan 8.270 nan 0.000 0.467 382 P HA -0.169 nan 4.420 nan 0.000 0.221 382 P C 1.078 178.287 177.300 -0.152 0.000 1.150 382 P CA 1.140 64.156 63.100 -0.140 0.000 0.800 382 P CB 0.127 31.770 31.700 -0.094 0.000 0.787 383 E N -1.114 118.991 120.200 -0.158 0.000 2.445 383 E HA 0.000 4.348 4.350 -0.004 0.000 0.189 383 E C 0.904 177.399 176.600 -0.174 0.000 1.069 383 E CA 0.086 56.410 56.400 -0.127 0.000 0.871 383 E CB -0.880 28.780 29.700 -0.068 0.000 0.991 383 E HN 0.089 nan 8.360 nan 0.000 0.481 384 N N 1.164 119.628 118.700 -0.392 0.000 2.036 384 N HA -0.182 4.556 4.740 -0.004 0.000 0.195 384 N C 1.253 176.433 175.510 -0.551 0.000 1.037 384 N CA 1.443 54.014 53.050 -0.799 0.000 0.855 384 N CB -0.545 36.881 38.487 -1.768 0.000 1.033 384 N HN 0.294 nan 8.380 nan 0.000 0.423 385 Y N 0.941 121.078 120.300 -0.271 0.000 2.314 385 Y HA 0.049 4.597 4.550 -0.004 0.000 0.293 385 Y C 2.560 178.612 175.900 0.254 0.000 1.129 385 Y CA 0.783 58.911 58.100 0.046 0.000 1.201 385 Y CB -0.207 38.287 38.460 0.057 0.000 0.999 385 Y HN 0.044 nan 8.280 nan 0.000 0.541 386 R N 0.836 121.491 120.500 0.259 0.000 2.081 386 R HA -0.179 4.158 4.340 -0.004 0.000 0.235 386 R C 1.792 178.303 176.300 0.351 0.000 1.131 386 R CA 1.931 58.194 56.100 0.273 0.000 0.960 386 R CB -0.167 30.119 30.300 -0.024 0.000 0.856 386 R HN 0.400 nan 8.270 nan 0.000 0.436 387 E N -0.172 120.170 120.200 0.236 0.000 2.106 387 E HA -0.148 4.199 4.350 -0.004 0.000 0.192 387 E C 1.913 178.705 176.600 0.321 0.000 0.984 387 E CA 1.012 57.565 56.400 0.254 0.000 0.806 387 E CB -0.044 29.755 29.700 0.166 0.000 0.750 387 E HN 0.468 nan 8.360 nan 0.000 0.458 388 A N 1.161 124.213 122.820 0.386 0.000 1.930 388 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 388 A C 2.129 180.021 177.584 0.514 0.000 1.175 388 A CA 0.812 53.151 52.037 0.502 0.000 0.627 388 A CB -0.380 18.949 19.000 0.548 0.000 0.815 388 A HN 0.186 nan 8.150 nan 0.000 0.443 389 L N 0.020 121.599 121.223 0.594 0.000 2.093 389 L HA 0.024 4.361 4.340 -0.004 0.000 0.208 389 L C 2.389 179.294 176.870 0.059 0.000 1.085 389 L CA 2.018 57.039 54.840 0.302 0.000 0.755 389 L CB -0.921 41.313 42.059 0.292 0.000 0.904 389 L HN 0.309 nan 8.230 nan 0.000 0.435 390 G N -1.243 107.642 108.800 0.142 0.000 2.402 390 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.216 390 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.216 390 G C 1.295 176.247 174.900 0.087 0.000 1.162 390 G CA 0.774 45.927 45.100 0.090 0.000 0.777 390 G HN 0.377 nan 8.290 nan 0.000 0.539 391 D N 0.404 120.901 120.400 0.162 0.000 2.092 391 D HA -0.114 4.523 4.640 -0.004 0.000 0.193 391 D C 2.826 179.150 176.300 0.040 0.000 0.994 391 D CA 0.999 55.119 54.000 0.199 0.000 0.828 391 D CB -0.629 40.393 40.800 0.370 0.000 0.963 391 D HN 0.147 nan 8.370 nan 0.000 0.450 392 V N 1.053 120.823 119.914 -0.241 0.000 2.250 392 V HA -0.275 3.842 4.120 -0.004 0.000 0.253 392 V C 2.707 178.677 176.094 -0.208 0.000 1.065 392 V CA 1.502 63.583 62.300 -0.365 0.000 1.039 392 V CB -0.609 31.048 31.823 -0.277 0.000 0.647 392 V HN 0.063 nan 8.190 nan 0.000 0.446 393 V N 0.386 120.167 119.914 -0.223 0.000 2.379 393 V HA -0.106 4.011 4.120 -0.004 0.000 0.245 393 V C 2.574 178.570 176.094 -0.164 0.000 1.044 393 V CA 2.006 64.112 62.300 -0.323 0.000 1.036 393 V CB -1.307 30.166 31.823 -0.583 0.000 0.664 393 V HN 0.615 nan 8.190 nan 0.000 0.453 394 G N -0.144 108.653 108.800 -0.006 0.000 2.421 394 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.216 394 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.216 394 G C 1.226 176.187 174.900 0.101 0.000 1.171 394 G CA 1.028 46.225 45.100 0.162 0.000 0.775 394 G HN 0.491 nan 8.290 nan 0.000 0.543 395 D N -0.534 119.892 120.400 0.043 0.000 2.097 395 D HA -0.119 4.519 4.640 -0.004 0.000 0.195 395 D C 1.987 178.084 176.300 -0.337 0.000 0.989 395 D CA 0.871 54.881 54.000 0.016 0.000 0.827 395 D CB -0.443 40.525 40.800 0.280 0.000 0.966 395 D HN 0.340 nan 8.370 nan 0.000 0.456 396 Y N 1.750 121.487 120.300 -0.939 0.000 2.145 396 Y HA -0.128 4.420 4.550 -0.004 0.000 0.286 396 Y C 1.793 177.314 175.900 -0.631 0.000 1.145 396 Y CA 1.492 58.860 58.100 -1.220 0.000 1.148 396 Y CB -0.238 37.264 38.460 -1.595 0.000 0.981 396 Y HN -0.081 nan 8.280 nan 0.000 0.507 397 N N -1.326 116.986 118.700 -0.647 0.000 2.395 397 N HA -0.031 4.706 4.740 -0.004 0.000 0.175 397 N C 1.045 176.040 175.510 -0.858 0.000 1.029 397 N CA 1.319 53.846 53.050 -0.871 0.000 0.897 397 N CB -0.011 37.853 38.487 -1.039 0.000 0.991 397 N HN 0.388 nan 8.380 nan 0.000 0.441 398 F N -0.176 119.726 119.950 -0.082 0.000 2.495 398 F HA 0.346 4.870 4.527 -0.005 0.000 0.272 398 F C 2.061 177.874 175.800 0.021 0.000 0.919 398 F CA -0.359 57.656 58.000 0.024 0.000 1.178 398 F CB 0.040 39.088 39.000 0.079 0.000 1.030 398 F HN -0.200 nan 8.300 nan 0.000 0.777 399 I N -0.160 120.547 120.570 0.229 0.000 2.193 399 I HA -0.247 3.921 4.170 -0.004 0.000 0.240 399 I C 2.099 178.298 176.117 0.135 0.000 1.084 399 I CA 1.155 62.585 61.300 0.217 0.000 1.365 399 I CB -0.500 37.644 38.000 0.240 0.000 1.064 399 I HN 0.278 nan 8.210 nan 0.000 0.410 400 c N 1.078 119.730 118.600 0.087 0.000 2.429 400 c HA -0.045 4.522 4.570 -0.004 0.000 0.277 400 c C 0.243 174.353 174.090 0.033 0.000 1.262 400 c CA 0.727 57.110 56.329 0.089 0.000 1.733 400 c CB -1.959 40.651 42.510 0.167 0.000 2.010 400 c HN 0.353 nan 8.230 nan 0.000 0.483 401 P HA -0.072 nan 4.420 nan 0.000 0.218 401 P C 1.513 178.790 177.300 -0.038 0.000 1.148 401 P CA 2.306 65.345 63.100 -0.102 0.000 0.822 401 P CB -0.140 31.404 31.700 -0.260 0.000 0.784 402 A N -0.948 121.892 122.820 0.034 0.000 1.929 402 A HA -0.083 4.234 4.320 -0.004 0.000 0.216 402 A C 2.157 179.855 177.584 0.189 0.000 1.176 402 A CA 1.076 53.179 52.037 0.110 0.000 0.628 402 A CB -1.504 17.604 19.000 0.181 0.000 0.816 402 A HN 0.103 nan 8.150 nan 0.000 0.444 403 L N -0.877 120.394 121.223 0.080 0.000 2.093 403 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 403 L C 2.608 179.461 176.870 -0.027 0.000 1.085 403 L CA 1.658 56.414 54.840 -0.140 0.000 0.755 403 L CB -0.296 41.655 42.059 -0.179 0.000 0.904 403 L HN 0.435 nan 8.230 nan 0.000 0.435 404 E N 0.106 120.327 120.200 0.035 0.000 2.107 404 E HA -0.245 4.102 4.350 -0.004 0.000 0.191 404 E C 1.960 178.584 176.600 0.041 0.000 0.982 404 E CA 1.108 57.538 56.400 0.050 0.000 0.809 404 E CB -0.250 29.478 29.700 0.046 0.000 0.756 404 E HN 0.351 nan 8.360 nan 0.000 0.459 405 F N 0.605 120.490 119.950 -0.108 0.000 2.126 405 F HA -0.206 4.319 4.527 -0.002 0.000 0.299 405 F C 2.055 177.823 175.800 -0.053 0.000 1.096 405 F CA 2.060 59.976 58.000 -0.140 0.000 1.255 405 F CB -0.607 38.234 39.000 -0.266 0.000 0.997 405 F HN -0.007 nan 8.300 nan 0.000 0.479 406 T N 0.723 115.293 114.554 0.026 0.000 2.777 406 T HA -0.168 4.179 4.350 -0.004 0.000 0.266 406 T C 1.862 176.531 174.700 -0.052 0.000 1.040 406 T CA 1.700 63.730 62.100 -0.117 0.000 1.141 406 T CB -0.232 68.430 68.868 -0.342 0.000 0.868 406 T HN 0.257 nan 8.240 nan 0.000 0.444 407 K N 0.963 121.407 120.400 0.074 0.000 2.009 407 K HA -0.071 4.247 4.320 -0.004 0.000 0.210 407 K C 2.468 179.155 176.600 0.145 0.000 1.049 407 K CA 1.007 57.450 56.287 0.259 0.000 0.929 407 K CB -0.056 32.574 32.500 0.217 0.000 0.714 407 K HN 0.115 nan 8.250 nan 0.000 0.440 408 K N 0.391 120.830 120.400 0.065 0.000 2.097 408 K HA -0.123 4.195 4.320 -0.004 0.000 0.205 408 K C 2.034 178.725 176.600 0.151 0.000 1.050 408 K CA 1.119 57.469 56.287 0.105 0.000 0.938 408 K CB -0.373 32.175 32.500 0.079 0.000 0.718 408 K HN 0.145 nan 8.250 nan 0.000 0.442 409 F N 2.289 122.095 119.950 -0.241 0.000 2.146 409 F HA -0.219 4.306 4.527 -0.004 0.000 0.298 409 F C 2.486 178.337 175.800 0.084 0.000 1.096 409 F CA 1.742 59.550 58.000 -0.320 0.000 1.275 409 F CB -0.127 38.408 39.000 -0.775 0.000 1.008 409 F HN 0.063 nan 8.300 nan 0.000 0.480 410 S N -0.800 115.063 115.700 0.271 0.000 2.461 410 S HA -0.129 4.338 4.470 -0.004 0.000 0.228 410 S C 1.643 176.335 174.600 0.154 0.000 1.005 410 S CA 0.948 59.300 58.200 0.254 0.000 0.942 410 S CB -0.643 62.727 63.200 0.283 0.000 0.776 410 S HN 0.560 nan 8.310 nan 0.000 0.514 411 E N -0.077 120.194 120.200 0.118 0.000 2.401 411 E HA -0.063 4.285 4.350 -0.004 0.000 0.199 411 E C 0.223 176.697 176.600 -0.210 0.000 1.023 411 E CA 0.771 57.140 56.400 -0.052 0.000 0.859 411 E CB -0.139 29.492 29.700 -0.114 0.000 0.780 411 E HN 0.781 nan 8.360 nan 0.000 0.523 412 W N -0.138 121.167 121.300 0.008 0.000 3.325 412 W HA 0.263 4.924 4.660 0.002 0.000 0.370 412 W C 1.143 177.632 176.519 -0.050 0.000 1.169 412 W CA 0.483 57.803 57.345 -0.042 0.000 1.874 412 W CB 0.774 30.177 29.460 -0.095 0.000 1.076 412 W HN 0.081 nan 8.180 nan 0.000 0.684 413 G N 0.330 109.195 108.800 0.107 0.000 2.179 413 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.220 413 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.220 413 G C -0.117 174.846 174.900 0.104 0.000 0.990 413 G CA -0.549 44.599 45.100 0.081 0.000 0.646 413 G HN 0.303 nan 8.290 nan 0.000 0.517 414 N N 0.535 119.322 118.700 0.144 0.000 2.417 414 N HA 0.541 5.278 4.740 -0.004 0.000 0.300 414 N C -0.378 175.246 175.510 0.190 0.000 1.102 414 N CA -0.813 52.354 53.050 0.195 0.000 0.886 414 N CB 0.593 39.264 38.487 0.306 0.000 1.203 414 N HN 0.109 nan 8.380 nan 0.000 0.496 415 N N 0.862 119.651 118.700 0.149 0.000 2.492 415 N HA 0.425 5.162 4.740 -0.004 0.000 0.262 415 N C -1.046 174.460 175.510 -0.007 0.000 1.202 415 N CA 0.057 53.111 53.050 0.006 0.000 0.926 415 N CB 0.861 39.374 38.487 0.044 0.000 1.078 415 N HN 0.568 nan 8.380 nan 0.000 0.454 416 A N 1.724 124.379 122.820 -0.275 0.000 2.515 416 A HA 0.766 5.083 4.320 -0.004 0.000 0.298 416 A C -1.549 175.721 177.584 -0.522 0.000 1.059 416 A CA -0.626 51.305 52.037 -0.176 0.000 0.698 416 A CB 0.842 19.875 19.000 0.054 0.000 1.289 416 A HN 0.462 nan 8.150 nan 0.000 0.404 417 F N 0.636 120.546 119.950 -0.067 0.000 2.529 417 F HA 0.662 5.188 4.527 -0.002 0.000 0.320 417 F C -0.661 175.225 175.800 0.143 0.000 1.118 417 F CA -0.513 57.386 58.000 -0.168 0.000 0.915 417 F CB 2.059 40.465 39.000 -0.991 0.000 1.161 417 F HN 0.530 nan 8.300 nan 0.000 0.445 418 F N 4.433 124.776 119.950 0.655 0.000 2.507 418 F HA 0.600 5.124 4.527 -0.004 0.000 0.325 418 F C -1.017 175.281 175.800 0.831 0.000 1.116 418 F CA -1.268 57.039 58.000 0.511 0.000 0.930 418 F CB 1.095 40.216 39.000 0.203 0.000 1.146 418 F HN 0.450 nan 8.300 nan 0.000 0.447 419 Y N 3.749 124.249 120.300 0.333 0.000 2.549 419 Y HA 0.674 5.222 4.550 -0.004 0.000 0.339 419 Y C -2.086 174.059 175.900 0.409 0.000 1.053 419 Y CA -1.774 56.549 58.100 0.372 0.000 1.105 419 Y CB 1.123 39.739 38.460 0.259 0.000 1.258 419 Y HN 0.566 nan 8.280 nan 0.000 0.478 420 Y N 3.608 124.240 120.300 0.553 0.000 2.363 420 Y HA 0.414 4.962 4.550 -0.003 0.000 0.325 420 Y C -1.888 174.293 175.900 0.469 0.000 0.984 420 Y CA -2.432 55.937 58.100 0.448 0.000 1.248 420 Y CB 0.816 39.553 38.460 0.461 0.000 1.116 420 Y HN 0.750 nan 8.280 nan 0.000 0.470 421 F N 6.812 126.859 119.950 0.162 0.000 2.421 421 F HA 0.303 4.827 4.527 -0.005 0.000 0.358 421 F C 0.399 176.076 175.800 -0.205 0.000 1.115 421 F CA -0.099 57.916 58.000 0.025 0.000 1.160 421 F CB 0.710 39.775 39.000 0.108 0.000 1.123 421 F HN 0.656 nan 8.300 nan 0.000 0.508 422 E N 3.358 123.214 120.200 -0.574 0.000 2.887 422 E HA 0.087 4.435 4.350 -0.004 0.000 0.206 422 E C -0.873 175.456 176.600 -0.451 0.000 0.983 422 E CA -0.445 55.703 56.400 -0.419 0.000 1.141 422 E CB -0.029 29.541 29.700 -0.218 0.000 1.061 422 E HN 0.625 nan 8.360 nan 0.000 0.468 423 H N 1.546 120.030 119.070 -0.976 0.000 2.519 423 H HA 0.313 4.866 4.556 -0.004 0.000 0.316 423 H C -0.662 174.484 175.328 -0.303 0.000 1.065 423 H CA -0.774 54.881 56.048 -0.655 0.000 1.264 423 H CB 0.995 30.268 29.762 -0.816 0.000 1.413 423 H HN 0.024 nan 8.280 nan 0.000 0.465 424 R N 4.455 124.520 120.500 -0.725 0.000 2.216 424 R HA 0.197 4.535 4.340 -0.004 0.000 0.332 424 R C -0.368 175.621 176.300 -0.519 0.000 1.056 424 R CA -0.347 55.489 56.100 -0.439 0.000 0.901 424 R CB 0.445 30.596 30.300 -0.248 0.000 1.039 424 R HN 0.679 nan 8.270 nan 0.000 0.456 425 S N 2.202 117.868 115.700 -0.057 0.000 2.593 425 S HA -0.086 4.382 4.470 -0.004 0.000 0.300 425 S C 1.371 176.042 174.600 0.119 0.000 1.267 425 S CA 0.350 58.711 58.200 0.268 0.000 1.065 425 S CB 0.524 63.971 63.200 0.411 0.000 0.807 425 S HN 0.806 nan 8.310 nan 0.000 0.499 426 S N 3.994 119.820 115.700 0.211 0.000 2.507 426 S HA 0.024 4.492 4.470 -0.004 0.000 0.235 426 S C 0.958 175.567 174.600 0.014 0.000 0.988 426 S CA 0.568 58.825 58.200 0.096 0.000 0.944 426 S CB -0.181 63.098 63.200 0.131 0.000 0.762 426 S HN 0.793 nan 8.310 nan 0.000 0.526 427 K N 0.789 121.187 120.400 -0.002 0.000 2.397 427 K HA 0.332 4.650 4.320 -0.004 0.000 0.202 427 K C -0.186 176.382 176.600 -0.055 0.000 1.022 427 K CA -0.331 55.903 56.287 -0.089 0.000 1.141 427 K CB 0.208 32.563 32.500 -0.241 0.000 0.857 427 K HN 0.305 nan 8.250 nan 0.000 0.514 428 L N 3.834 125.034 121.223 -0.040 0.000 2.462 428 L HA 0.050 4.388 4.340 -0.004 0.000 0.272 428 L C -1.287 175.532 176.870 -0.086 0.000 1.166 428 L CA -0.532 54.250 54.840 -0.097 0.000 0.880 428 L CB 0.796 42.773 42.059 -0.135 0.000 1.142 428 L HN 0.060 nan 8.230 nan 0.000 0.473 429 P HA -0.054 nan 4.420 nan 0.000 0.235 429 P C -0.089 177.184 177.300 -0.046 0.000 1.177 429 P CA 0.385 63.389 63.100 -0.159 0.000 0.785 429 P CB 0.199 31.654 31.700 -0.410 0.000 0.885 430 W N 2.608 123.894 121.300 -0.024 0.000 2.161 430 W HA 0.266 4.924 4.660 -0.004 0.000 0.344 430 W C -1.576 174.844 176.519 -0.165 0.000 1.262 430 W CA -1.926 55.392 57.345 -0.046 0.000 1.270 430 W CB -0.678 28.672 29.460 -0.184 0.000 1.126 430 W HN -0.114 nan 8.180 nan 0.000 0.598 431 P HA -0.006 nan 4.420 nan 0.000 0.274 431 P C 0.370 177.583 177.300 -0.145 0.000 1.246 431 P CA 0.088 63.142 63.100 -0.077 0.000 0.795 431 P CB 0.851 32.504 31.700 -0.079 0.000 1.006 432 E N 0.703 120.888 120.200 -0.025 0.000 2.160 432 E HA -0.145 4.202 4.350 -0.004 0.000 0.195 432 E C 1.801 178.427 176.600 0.043 0.000 0.991 432 E CA 1.383 57.787 56.400 0.007 0.000 0.810 432 E CB -0.273 29.463 29.700 0.060 0.000 0.742 432 E HN 0.694 nan 8.360 nan 0.000 0.466 433 W N -0.191 121.146 121.300 0.061 0.000 2.468 433 W HA -0.051 4.607 4.660 -0.004 0.000 0.262 433 W C 1.368 177.932 176.519 0.075 0.000 1.241 433 W CA 0.300 57.688 57.345 0.070 0.000 1.232 433 W CB -0.682 28.831 29.460 0.089 0.000 1.124 433 W HN -0.036 nan 8.180 nan 0.000 0.597 434 M N 1.235 120.576 119.600 -0.432 0.000 2.595 434 M HA 0.170 4.648 4.480 -0.004 0.000 0.248 434 M C 1.666 177.855 176.300 -0.184 0.000 1.119 434 M CA 1.306 56.305 55.300 -0.501 0.000 1.079 434 M CB -0.391 31.715 32.600 -0.824 0.000 1.472 434 M HN 0.146 nan 8.290 nan 0.000 0.501 435 G N 0.497 109.241 108.800 -0.093 0.000 2.566 435 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.280 435 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.280 435 G C -0.201 174.660 174.900 -0.064 0.000 1.225 435 G CA -0.283 44.793 45.100 -0.039 0.000 0.966 435 G HN 0.177 nan 8.290 nan 0.000 0.560 436 V N 1.863 121.761 119.914 -0.027 0.000 2.276 436 V HA 0.410 4.528 4.120 -0.004 0.000 0.249 436 V C 1.109 177.238 176.094 0.058 0.000 1.160 436 V CA 0.437 62.745 62.300 0.014 0.000 1.042 436 V CB 0.144 31.967 31.823 0.000 0.000 1.224 436 V HN 0.512 nan 8.190 nan 0.000 0.496 437 M N 2.214 121.845 119.600 0.052 0.000 2.228 437 M HA 0.297 4.775 4.480 -0.004 0.000 0.326 437 M C 0.574 176.952 176.300 0.130 0.000 1.122 437 M CA -0.479 54.844 55.300 0.037 0.000 1.161 437 M CB 0.403 32.967 32.600 -0.060 0.000 1.437 437 M HN 0.642 nan 8.290 nan 0.000 0.465 438 H N 0.345 119.349 119.070 -0.110 0.000 3.125 438 H HA 0.186 4.740 4.556 -0.004 0.000 0.310 438 H C 0.932 176.128 175.328 -0.219 0.000 0.980 438 H CA 1.990 57.901 56.048 -0.229 0.000 1.422 438 H CB 0.169 29.690 29.762 -0.401 0.000 1.432 438 H HN 0.735 nan 8.280 nan 0.000 0.577 439 G N 3.394 111.845 108.800 -0.581 0.000 2.213 439 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.226 439 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.226 439 G C 0.415 175.084 174.900 -0.384 0.000 0.992 439 G CA 0.281 45.010 45.100 -0.618 0.000 0.632 439 G HN 0.637 nan 8.290 nan 0.000 0.511 440 Y N 1.340 121.649 120.300 0.015 0.000 2.571 440 Y HA 0.287 4.834 4.550 -0.004 0.000 0.275 440 Y C 2.163 178.086 175.900 0.038 0.000 1.179 440 Y CA 0.634 58.815 58.100 0.136 0.000 1.242 440 Y CB 0.555 39.130 38.460 0.192 0.000 1.126 440 Y HN 0.444 nan 8.280 nan 0.000 0.524 441 E N 0.287 120.353 120.200 -0.223 0.000 2.400 441 E HA -0.047 4.301 4.350 -0.004 0.000 0.195 441 E C 1.525 177.993 176.600 -0.219 0.000 1.012 441 E CA 0.641 56.621 56.400 -0.699 0.000 0.875 441 E CB -0.243 28.708 29.700 -1.249 0.000 0.859 441 E HN 0.549 nan 8.360 nan 0.000 0.498 442 I N 2.816 123.351 120.570 -0.058 0.000 2.142 442 I HA -0.300 3.868 4.170 -0.004 0.000 0.240 442 I C 2.716 178.869 176.117 0.061 0.000 1.078 442 I CA 2.068 63.400 61.300 0.054 0.000 1.343 442 I CB -0.525 37.570 38.000 0.158 0.000 1.046 442 I HN 0.205 nan 8.210 nan 0.000 0.405 443 E N 1.066 121.270 120.200 0.006 0.000 2.219 443 E HA -0.256 4.091 4.350 -0.004 0.000 0.198 443 E C 2.033 178.476 176.600 -0.261 0.000 0.998 443 E CA 1.606 57.927 56.400 -0.131 0.000 0.818 443 E CB -0.558 29.061 29.700 -0.136 0.000 0.741 443 E HN 0.443 nan 8.360 nan 0.000 0.477 444 F N 1.099 120.932 119.950 -0.194 0.000 2.234 444 F HA -0.043 4.482 4.527 -0.004 0.000 0.296 444 F C 2.431 178.025 175.800 -0.343 0.000 1.089 444 F CA 0.655 58.502 58.000 -0.256 0.000 1.343 444 F CB -0.226 38.677 39.000 -0.162 0.000 1.040 444 F HN -0.133 nan 8.300 nan 0.000 0.498 445 V N -0.857 118.915 119.914 -0.237 0.000 2.343 445 V HA -0.292 3.825 4.120 -0.004 0.000 0.247 445 V C 1.932 177.791 176.094 -0.390 0.000 1.051 445 V CA 1.719 63.718 62.300 -0.502 0.000 1.036 445 V CB -0.696 30.811 31.823 -0.528 0.000 0.654 445 V HN 0.212 nan 8.190 nan 0.000 0.451 446 F N 0.421 120.217 119.950 -0.258 0.000 2.748 446 F HA 0.322 4.847 4.527 -0.004 0.000 0.299 446 F C 1.853 177.536 175.800 -0.196 0.000 1.154 446 F CA 0.933 58.814 58.000 -0.198 0.000 1.446 446 F CB -0.107 38.750 39.000 -0.238 0.000 1.112 446 F HN 0.301 nan 8.300 nan 0.000 0.584 447 G N 0.122 108.806 108.800 -0.194 0.000 2.132 447 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.228 447 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.228 447 G C 1.055 175.564 174.900 -0.651 0.000 1.000 447 G CA 0.289 45.201 45.100 -0.314 0.000 0.693 447 G HN 0.343 nan 8.290 nan 0.000 0.515 448 L N -0.475 120.327 121.223 -0.702 0.000 2.131 448 L HA -0.044 4.293 4.340 -0.004 0.000 0.210 448 L C -0.148 176.298 176.870 -0.707 0.000 1.092 448 L CA 1.810 56.171 54.840 -0.799 0.000 0.759 448 L CB -1.284 40.475 42.059 -0.499 0.000 0.903 448 L HN 0.173 nan 8.230 nan 0.000 0.435 449 P HA -0.062 nan 4.420 nan 0.000 0.242 449 P C 1.683 178.712 177.300 -0.452 0.000 1.197 449 P CA 0.867 63.361 63.100 -1.009 0.000 0.765 449 P CB 0.093 31.012 31.700 -1.302 0.000 0.936 450 L N -1.045 119.943 121.223 -0.391 0.000 2.313 450 L HA -0.000 4.337 4.340 -0.004 0.000 0.214 450 L C 1.198 177.957 176.870 -0.185 0.000 1.119 450 L CA 0.470 55.140 54.840 -0.283 0.000 0.809 450 L CB -0.563 41.356 42.059 -0.232 0.000 0.933 450 L HN -0.048 nan 8.230 nan 0.000 0.449 451 E N 0.970 121.155 120.200 -0.025 0.000 2.029 451 E HA 0.019 4.367 4.350 -0.004 0.000 0.276 451 E C 1.109 177.757 176.600 0.081 0.000 1.163 451 E CA 0.074 56.580 56.400 0.176 0.000 0.909 451 E CB 0.428 30.242 29.700 0.191 0.000 1.046 451 E HN 0.079 nan 8.360 nan 0.000 0.406 452 R N 3.147 123.674 120.500 0.044 0.000 2.096 452 R HA -0.144 4.194 4.340 -0.004 0.000 0.240 452 R C 1.605 177.934 176.300 0.048 0.000 1.139 452 R CA 1.245 57.362 56.100 0.027 0.000 0.952 452 R CB -0.147 30.154 30.300 0.003 0.000 0.854 452 R HN 0.454 nan 8.270 nan 0.000 0.436 453 R N 0.766 121.304 120.500 0.063 0.000 2.294 453 R HA -0.159 4.179 4.340 -0.004 0.000 0.250 453 R C 1.002 177.319 176.300 0.028 0.000 1.181 453 R CA 1.077 57.205 56.100 0.047 0.000 1.016 453 R CB -0.467 29.871 30.300 0.064 0.000 0.869 453 R HN 0.399 nan 8.270 nan 0.000 0.476 454 D N 0.084 120.514 120.400 0.049 0.000 2.340 454 D HA -0.018 4.619 4.640 -0.004 0.000 0.217 454 D C -0.050 176.199 176.300 -0.085 0.000 1.081 454 D CA -0.031 53.979 54.000 0.017 0.000 0.842 454 D CB 0.420 41.282 40.800 0.103 0.000 0.934 454 D HN -0.032 nan 8.370 nan 0.000 0.511 455 Q N -1.002 118.768 119.800 -0.050 0.000 2.460 455 Q HA -0.230 4.107 4.340 -0.004 0.000 0.248 455 Q C -0.976 174.945 176.000 -0.132 0.000 0.847 455 Q CA 0.588 56.332 55.803 -0.098 0.000 1.214 455 Q CB -2.161 26.490 28.738 -0.145 0.000 1.523 455 Q HN 0.455 nan 8.270 nan 0.000 0.602 456 Y N -0.139 120.137 120.300 -0.041 0.000 2.300 456 Y HA 0.360 4.908 4.550 -0.004 0.000 0.328 456 Y C 1.628 177.522 175.900 -0.010 0.000 1.270 456 Y CA 0.129 58.213 58.100 -0.026 0.000 1.352 456 Y CB 0.746 39.158 38.460 -0.079 0.000 1.286 456 Y HN 0.133 nan 8.280 nan 0.000 0.536 457 T N -1.654 113.018 114.554 0.198 0.000 2.766 457 T HA 0.096 4.443 4.350 -0.004 0.000 0.295 457 T C 1.099 175.843 174.700 0.072 0.000 1.024 457 T CA -0.763 61.403 62.100 0.110 0.000 1.018 457 T CB 0.936 69.868 68.868 0.108 0.000 1.002 457 T HN 0.644 nan 8.240 nan 0.000 0.532 458 K N 0.946 121.366 120.400 0.034 0.000 2.097 458 K HA 0.041 4.358 4.320 -0.004 0.000 0.206 458 K C 2.375 178.970 176.600 -0.009 0.000 1.049 458 K CA 1.642 57.931 56.287 0.004 0.000 0.933 458 K CB -1.092 31.406 32.500 -0.003 0.000 0.717 458 K HN 0.754 nan 8.250 nan 0.000 0.442 459 A N 0.565 123.385 122.820 -0.001 0.000 1.969 459 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 459 A C 1.859 179.410 177.584 -0.056 0.000 1.169 459 A CA 1.660 53.678 52.037 -0.032 0.000 0.635 459 A CB -0.401 18.582 19.000 -0.029 0.000 0.810 459 A HN 0.493 nan 8.150 nan 0.000 0.445 460 E N -0.636 119.563 120.200 -0.001 0.000 2.076 460 E HA -0.168 4.180 4.350 -0.004 0.000 0.190 460 E C 2.020 178.607 176.600 -0.022 0.000 0.979 460 E CA 0.901 57.337 56.400 0.059 0.000 0.807 460 E CB -0.165 29.667 29.700 0.222 0.000 0.761 460 E HN 0.815 nan 8.360 nan 0.000 0.454 461 E N 1.027 121.182 120.200 -0.075 0.000 2.070 461 E HA -0.234 4.113 4.350 -0.004 0.000 0.197 461 E C 2.049 178.588 176.600 -0.101 0.000 1.004 461 E CA 1.197 57.518 56.400 -0.131 0.000 0.805 461 E CB 0.064 29.699 29.700 -0.107 0.000 0.744 461 E HN 0.131 nan 8.360 nan 0.000 0.451 462 I N 0.935 121.463 120.570 -0.071 0.000 2.202 462 I HA -0.227 3.941 4.170 -0.004 0.000 0.242 462 I C 2.646 178.729 176.117 -0.056 0.000 1.091 462 I CA 0.675 61.937 61.300 -0.063 0.000 1.368 462 I CB -1.295 36.672 38.000 -0.054 0.000 1.058 462 I HN 0.298 nan 8.210 nan 0.000 0.410 463 L N 0.848 122.036 121.223 -0.060 0.000 1.990 463 L HA -0.246 4.091 4.340 -0.004 0.000 0.213 463 L C 2.807 179.680 176.870 0.006 0.000 1.072 463 L CA 2.234 57.038 54.840 -0.060 0.000 0.755 463 L CB -0.970 41.002 42.059 -0.145 0.000 0.889 463 L HN 0.188 nan 8.230 nan 0.000 0.432 464 S N -1.115 114.624 115.700 0.064 0.000 2.382 464 S HA -0.248 4.219 4.470 -0.004 0.000 0.228 464 S C 2.241 176.794 174.600 -0.078 0.000 1.027 464 S CA 1.368 59.573 58.200 0.008 0.000 0.991 464 S CB -0.378 62.709 63.200 -0.188 0.000 0.823 464 S HN 0.530 nan 8.310 nan 0.000 0.469 465 R N 1.112 121.564 120.500 -0.080 0.000 2.092 465 R HA 0.069 4.407 4.340 -0.004 0.000 0.231 465 R C 2.491 178.770 176.300 -0.035 0.000 1.119 465 R CA 2.010 58.069 56.100 -0.069 0.000 0.970 465 R CB -1.111 29.146 30.300 -0.072 0.000 0.864 465 R HN 0.398 nan 8.270 nan 0.000 0.440 466 S N -0.557 115.128 115.700 -0.025 0.000 2.371 466 S HA 0.008 4.476 4.470 -0.004 0.000 0.224 466 S C 1.906 176.526 174.600 0.032 0.000 1.029 466 S CA 1.045 59.250 58.200 0.009 0.000 0.978 466 S CB -0.212 62.989 63.200 0.002 0.000 0.833 466 S HN 0.390 nan 8.310 nan 0.000 0.466 467 I N 1.186 121.736 120.570 -0.033 0.000 2.163 467 I HA -0.157 4.010 4.170 -0.004 0.000 0.243 467 I C 2.323 178.382 176.117 -0.096 0.000 1.085 467 I CA 1.155 62.381 61.300 -0.123 0.000 1.347 467 I CB -0.424 37.362 38.000 -0.355 0.000 1.044 467 I HN 0.195 nan 8.210 nan 0.000 0.408 468 V N 0.995 120.836 119.914 -0.122 0.000 2.332 468 V HA -0.309 3.808 4.120 -0.004 0.000 0.248 468 V C 2.510 178.632 176.094 0.046 0.000 1.055 468 V CA 2.084 64.335 62.300 -0.081 0.000 1.038 468 V CB -0.658 31.116 31.823 -0.083 0.000 0.651 468 V HN 0.387 nan 8.190 nan 0.000 0.450 469 K N 0.724 121.163 120.400 0.064 0.000 2.025 469 K HA -0.137 4.180 4.320 -0.004 0.000 0.207 469 K C 2.206 178.907 176.600 0.168 0.000 1.049 469 K CA 1.560 57.907 56.287 0.100 0.000 0.933 469 K CB -0.396 32.155 32.500 0.084 0.000 0.714 469 K HN 0.351 nan 8.250 nan 0.000 0.438 470 R N -0.947 119.699 120.500 0.243 0.000 2.091 470 R HA -0.115 4.222 4.340 -0.004 0.000 0.238 470 R C 2.405 178.915 176.300 0.349 0.000 1.136 470 R CA 1.778 58.078 56.100 0.332 0.000 0.959 470 R CB -0.486 30.117 30.300 0.505 0.000 0.856 470 R HN 0.403 nan 8.270 nan 0.000 0.437 471 W N 0.332 121.639 121.300 0.012 0.000 2.388 471 W HA -0.107 4.551 4.660 -0.003 0.000 0.294 471 W C 2.346 178.838 176.519 -0.045 0.000 1.212 471 W CA 0.713 58.038 57.345 -0.033 0.000 1.271 471 W CB -0.059 29.328 29.460 -0.121 0.000 1.126 471 W HN 0.243 nan 8.180 nan 0.000 0.535 472 A N 0.632 123.543 122.820 0.151 0.000 1.873 472 A HA -0.211 4.107 4.320 -0.004 0.000 0.215 472 A C 1.723 179.275 177.584 -0.054 0.000 1.186 472 A CA 1.720 53.763 52.037 0.009 0.000 0.616 472 A CB -1.056 17.949 19.000 0.009 0.000 0.823 472 A HN 0.191 nan 8.150 nan 0.000 0.442 473 N N -0.792 117.927 118.700 0.032 0.000 2.104 473 N HA -0.159 4.578 4.740 -0.004 0.000 0.190 473 N C 1.367 176.858 175.510 -0.032 0.000 1.024 473 N CA 1.471 54.549 53.050 0.046 0.000 0.853 473 N CB -0.638 37.961 38.487 0.187 0.000 1.008 473 N HN 0.505 nan 8.380 nan 0.000 0.424 474 F N 1.534 121.385 119.950 -0.166 0.000 2.095 474 F HA -0.167 4.357 4.527 -0.005 0.000 0.298 474 F C 2.175 177.848 175.800 -0.210 0.000 1.104 474 F CA 1.579 59.426 58.000 -0.255 0.000 1.232 474 F CB -0.606 38.166 39.000 -0.381 0.000 0.987 474 F HN 0.053 nan 8.300 nan 0.000 0.475 475 A N 0.101 122.793 122.820 -0.214 0.000 1.873 475 A HA -0.183 4.134 4.320 -0.004 0.000 0.215 475 A C 2.238 179.603 177.584 -0.366 0.000 1.186 475 A CA 1.890 53.755 52.037 -0.287 0.000 0.616 475 A CB -0.657 18.245 19.000 -0.163 0.000 0.823 475 A HN 0.470 nan 8.150 nan 0.000 0.442 476 K N -1.865 118.260 120.400 -0.459 0.000 2.057 476 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 476 K C 1.204 177.425 176.600 -0.631 0.000 1.050 476 K CA 1.837 57.701 56.287 -0.704 0.000 0.935 476 K CB -0.221 31.512 32.500 -1.278 0.000 0.715 476 K HN 0.736 nan 8.250 nan 0.000 0.439 477 Y N -1.866 118.342 120.300 -0.153 0.000 2.471 477 Y HA 0.253 4.801 4.550 -0.004 0.000 0.249 477 Y C 1.052 176.844 175.900 -0.178 0.000 1.116 477 Y CA -0.217 57.807 58.100 -0.127 0.000 1.240 477 Y CB 1.678 40.094 38.460 -0.073 0.000 1.251 477 Y HN 0.169 nan 8.280 nan 0.000 0.527 478 G N 1.520 110.168 108.800 -0.253 0.000 2.136 478 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.242 478 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.242 478 G C -0.475 174.319 174.900 -0.177 0.000 0.989 478 G CA 0.126 44.984 45.100 -0.404 0.000 0.682 478 G HN 0.315 nan 8.290 nan 0.000 0.522 479 N N -0.021 118.594 118.700 -0.142 0.000 2.571 479 N HA 0.421 5.159 4.740 -0.004 0.000 0.286 479 N C -2.963 172.402 175.510 -0.241 0.000 1.138 479 N CA -1.511 51.400 53.050 -0.232 0.000 0.859 479 N CB 2.541 41.015 38.487 -0.022 0.000 1.414 479 N HN -0.027 nan 8.380 nan 0.000 0.529 480 P HA 0.176 nan 4.420 nan 0.000 0.220 480 P C -0.691 176.640 177.300 0.051 0.000 1.806 480 P CA -0.159 62.798 63.100 -0.237 0.000 0.976 480 P CB 0.165 31.484 31.700 -0.634 0.000 1.952 481 Q N 0.700 120.548 119.800 0.079 0.000 2.226 481 Q HA 0.326 4.664 4.340 -0.004 0.000 0.256 481 Q C 0.060 176.156 176.000 0.160 0.000 0.962 481 Q CA -0.381 55.516 55.803 0.156 0.000 0.887 481 Q CB 1.831 30.639 28.738 0.117 0.000 1.282 481 Q HN 0.229 nan 8.270 nan 0.000 0.449 482 E N 1.764 122.057 120.200 0.156 0.000 2.121 482 E HA 0.134 4.481 4.350 -0.004 0.000 0.255 482 E C 0.087 176.742 176.600 0.092 0.000 0.906 482 E CA -0.177 56.295 56.400 0.120 0.000 0.745 482 E CB 0.735 30.501 29.700 0.110 0.000 1.155 482 E HN 0.698 nan 8.360 nan 0.000 0.424 483 T N 0.831 115.432 114.554 0.078 0.000 3.088 483 T HA 0.023 4.371 4.350 -0.004 0.000 0.259 483 T C 1.197 175.924 174.700 0.045 0.000 1.122 483 T CA 0.572 62.708 62.100 0.059 0.000 1.095 483 T CB 0.224 69.118 68.868 0.043 0.000 0.930 483 T HN 0.324 nan 8.240 nan 0.000 0.508 484 Q N 0.600 120.426 119.800 0.044 0.000 2.396 484 Q HA 0.240 4.577 4.340 -0.004 0.000 0.220 484 Q C 0.514 176.531 176.000 0.028 0.000 0.900 484 Q CA 0.211 56.034 55.803 0.033 0.000 0.925 484 Q CB 0.410 29.167 28.738 0.031 0.000 1.065 484 Q HN 0.346 nan 8.270 nan 0.000 0.535 485 N N 2.311 121.029 118.700 0.031 0.000 2.671 485 N HA -0.008 4.729 4.740 -0.004 0.000 0.303 485 N C -0.857 174.667 175.510 0.023 0.000 1.351 485 N CA 0.066 53.129 53.050 0.022 0.000 0.991 485 N CB 0.486 38.983 38.487 0.017 0.000 1.307 485 N HN 0.214 nan 8.380 nan 0.000 0.512 486 Q N -0.818 118.999 119.800 0.027 0.000 2.402 486 Q HA -0.208 4.129 4.340 -0.004 0.000 0.356 486 Q C -1.057 174.962 176.000 0.031 0.000 1.344 486 Q CA 0.650 56.471 55.803 0.029 0.000 1.062 486 Q CB -2.271 26.480 28.738 0.023 0.000 1.268 486 Q HN 0.099 nan 8.270 nan 0.000 0.383 487 S N 0.694 116.419 115.700 0.042 0.000 2.645 487 S HA 0.360 4.827 4.470 -0.004 0.000 0.266 487 S C 0.198 174.831 174.600 0.054 0.000 1.258 487 S CA -0.245 57.982 58.200 0.044 0.000 0.990 487 S CB 1.403 64.637 63.200 0.057 0.000 0.967 487 S HN 0.499 nan 8.310 nan 0.000 0.556 488 T N 2.675 117.257 114.554 0.048 0.000 2.916 488 T HA 0.114 4.461 4.350 -0.004 0.000 0.303 488 T C 0.452 175.216 174.700 0.107 0.000 1.025 488 T CA 0.105 62.239 62.100 0.057 0.000 1.142 488 T CB 0.346 69.229 68.868 0.025 0.000 0.947 488 T HN 0.451 nan 8.240 nan 0.000 0.544 489 S N 2.276 118.054 115.700 0.130 0.000 2.562 489 S HA 0.132 4.600 4.470 -0.004 0.000 0.281 489 S C -0.446 174.336 174.600 0.302 0.000 1.333 489 S CA -0.553 57.768 58.200 0.201 0.000 1.052 489 S CB 0.190 63.496 63.200 0.176 0.000 0.884 489 S HN 0.614 nan 8.310 nan 0.000 0.506 490 W N 6.942 128.345 121.300 0.172 0.000 2.291 490 W HA 0.398 5.055 4.660 -0.005 0.000 0.312 490 W C -2.646 174.081 176.519 0.347 0.000 1.061 490 W CA -3.007 54.489 57.345 0.250 0.000 1.296 490 W CB 0.289 29.892 29.460 0.238 0.000 1.223 490 W HN 0.412 nan 8.180 nan 0.000 0.421 491 P HA 0.128 nan 4.420 nan 0.000 0.276 491 P C -0.157 177.386 177.300 0.405 0.000 1.244 491 P CA -0.145 63.219 63.100 0.441 0.000 0.801 491 P CB 1.589 33.468 31.700 0.298 0.000 1.006 492 V N 0.192 120.184 119.914 0.130 0.000 2.924 492 V HA 0.270 4.387 4.120 -0.004 0.000 0.305 492 V C -0.203 175.927 176.094 0.060 0.000 1.073 492 V CA -0.526 61.660 62.300 -0.190 0.000 1.098 492 V CB -0.226 31.409 31.823 -0.312 0.000 1.000 492 V HN 0.377 nan 8.190 nan 0.000 0.484 493 F N 4.487 124.389 119.950 -0.080 0.000 2.411 493 F HA 0.655 5.181 4.527 -0.002 0.000 0.355 493 F C 0.274 176.078 175.800 0.007 0.000 1.117 493 F CA -0.366 57.664 58.000 0.050 0.000 1.139 493 F CB 0.559 39.642 39.000 0.138 0.000 1.120 493 F HN 0.665 nan 8.300 nan 0.000 0.493 494 K N 3.287 123.576 120.400 -0.184 0.000 2.340 494 K HA 0.467 4.785 4.320 -0.004 0.000 0.244 494 K C -0.451 175.987 176.600 -0.270 0.000 0.973 494 K CA -1.146 55.083 56.287 -0.097 0.000 0.828 494 K CB 1.889 34.345 32.500 -0.073 0.000 1.226 494 K HN 0.469 nan 8.250 nan 0.000 0.437 495 S N 1.071 116.723 115.700 -0.080 0.000 2.572 495 S HA 0.100 4.568 4.470 -0.004 0.000 0.279 495 S C 0.649 175.182 174.600 -0.113 0.000 1.341 495 S CA 0.998 59.151 58.200 -0.079 0.000 1.043 495 S CB 0.441 63.635 63.200 -0.010 0.000 0.887 495 S HN 0.973 nan 8.310 nan 0.000 0.516 496 T N 1.098 115.586 114.554 -0.110 0.000 13.993 496 T HA -0.247 4.101 4.350 -0.004 0.000 0.418 496 T C 0.981 175.608 174.700 -0.123 0.000 1.453 496 T CA 0.689 62.733 62.100 -0.093 0.000 2.357 496 T CB -1.821 67.005 68.868 -0.069 0.000 2.748 496 T HN 0.595 nan 8.240 nan 0.000 0.316 497 E N 2.420 122.528 120.200 -0.154 0.000 2.122 497 E HA 0.300 4.648 4.350 -0.004 0.000 0.190 497 E C 0.675 177.142 176.600 -0.222 0.000 0.977 497 E CA 0.478 56.792 56.400 -0.143 0.000 0.820 497 E CB -0.172 29.467 29.700 -0.101 0.000 0.770 497 E HN 0.830 nan 8.360 nan 0.000 0.462 498 Q N 1.083 120.605 119.800 -0.463 0.000 2.452 498 Q HA -0.184 4.154 4.340 -0.004 0.000 0.318 498 Q C -1.037 174.783 176.000 -0.300 0.000 1.386 498 Q CA 0.459 55.763 55.803 -0.832 0.000 0.872 498 Q CB -1.329 27.082 28.738 -0.546 0.000 1.151 498 Q HN 0.251 nan 8.270 nan 0.000 0.417 499 K N 1.074 121.395 120.400 -0.132 0.000 2.218 499 K HA 0.438 4.755 4.320 -0.004 0.000 0.276 499 K C -0.213 176.654 176.600 0.446 0.000 1.022 499 K CA -0.161 56.203 56.287 0.127 0.000 0.946 499 K CB 0.548 33.109 32.500 0.102 0.000 1.000 499 K HN 0.258 nan 8.250 nan 0.000 0.468 500 Y N -0.514 119.976 120.300 0.316 0.000 2.609 500 Y HA 0.665 5.212 4.550 -0.005 0.000 0.342 500 Y C -1.561 174.500 175.900 0.269 0.000 1.058 500 Y CA -1.723 56.661 58.100 0.473 0.000 1.055 500 Y CB 0.875 39.660 38.460 0.542 0.000 1.292 500 Y HN 0.347 nan 8.280 nan 0.000 0.476 501 L N 2.608 123.977 121.223 0.242 0.000 2.341 501 L HA 0.701 5.038 4.340 -0.004 0.000 0.278 501 L C -0.247 176.655 176.870 0.052 0.000 1.005 501 L CA -0.273 54.472 54.840 -0.159 0.000 0.818 501 L CB 1.952 43.487 42.059 -0.874 0.000 1.259 501 L HN 0.972 nan 8.230 nan 0.000 0.418 502 T N 3.182 117.760 114.554 0.039 0.000 2.882 502 T HA 0.616 4.963 4.350 -0.004 0.000 0.287 502 T C -0.252 174.454 174.700 0.009 0.000 0.992 502 T CA -0.617 61.580 62.100 0.162 0.000 1.076 502 T CB 0.682 69.665 68.868 0.192 0.000 0.961 502 T HN 0.528 nan 8.240 nan 0.000 0.490 503 L N 3.987 125.210 121.223 0.001 0.000 2.319 503 L HA 0.604 4.941 4.340 -0.004 0.000 0.281 503 L C -0.402 176.292 176.870 -0.294 0.000 1.005 503 L CA -0.823 53.943 54.840 -0.124 0.000 0.828 503 L CB 0.942 42.980 42.059 -0.034 0.000 1.227 503 L HN 0.983 nan 8.230 nan 0.000 0.415 504 N N -0.842 117.705 118.700 -0.254 0.000 2.927 504 N HA 0.234 4.971 4.740 -0.004 0.000 0.248 504 N C 0.284 175.656 175.510 -0.230 0.000 1.443 504 N CA -0.370 52.520 53.050 -0.268 0.000 0.870 504 N CB 0.959 39.354 38.487 -0.153 0.000 1.444 504 N HN 0.291 nan 8.380 nan 0.000 0.519 505 T N -3.096 111.320 114.554 -0.230 0.000 3.023 505 T HA 0.059 4.406 4.350 -0.004 0.000 0.266 505 T C 0.386 175.026 174.700 -0.101 0.000 1.093 505 T CA 1.024 63.002 62.100 -0.203 0.000 1.129 505 T CB -0.397 68.335 68.868 -0.226 0.000 0.899 505 T HN 0.619 nan 8.240 nan 0.000 0.491 506 E N 2.558 122.718 120.200 -0.067 0.000 4.213 506 E HA 0.364 4.711 4.350 -0.004 0.000 0.562 506 E C 0.580 177.152 176.600 -0.046 0.000 0.538 506 E CA -0.088 56.286 56.400 -0.042 0.000 3.571 506 E CB -0.038 29.648 29.700 -0.022 0.000 2.299 506 E HN 0.414 nan 8.360 nan 0.000 0.416 507 S N 0.109 115.790 115.700 -0.031 0.000 2.554 507 S HA 0.313 4.780 4.470 -0.004 0.000 0.278 507 S C -0.035 174.544 174.600 -0.035 0.000 1.242 507 S CA -0.728 57.454 58.200 -0.030 0.000 1.051 507 S CB 0.828 64.018 63.200 -0.018 0.000 0.986 507 S HN 0.468 nan 8.310 nan 0.000 0.502 508 T N 1.477 116.006 114.554 -0.042 0.000 2.889 508 T HA 0.533 4.881 4.350 -0.004 0.000 0.291 508 T C -0.180 174.493 174.700 -0.045 0.000 0.995 508 T CA -0.944 61.125 62.100 -0.051 0.000 1.092 508 T CB 0.286 69.110 68.868 -0.073 0.000 0.954 508 T HN 0.795 nan 8.240 nan 0.000 0.506 509 R N 2.153 122.622 120.500 -0.052 0.000 2.803 509 R HA 0.524 4.862 4.340 -0.004 0.000 0.276 509 R C -0.682 175.550 176.300 -0.114 0.000 0.978 509 R CA -1.177 54.885 56.100 -0.064 0.000 0.939 509 R CB 1.194 31.461 30.300 -0.054 0.000 1.179 509 R HN 0.481 nan 8.270 nan 0.000 0.472 510 I N 3.459 123.968 120.570 -0.101 0.000 2.352 510 I HA 0.257 4.425 4.170 -0.004 0.000 0.290 510 I C 0.483 176.469 176.117 -0.218 0.000 1.036 510 I CA -0.095 61.125 61.300 -0.133 0.000 1.336 510 I CB 0.481 38.460 38.000 -0.036 0.000 1.407 510 I HN 0.482 nan 8.210 nan 0.000 0.497 511 M N 5.124 124.440 119.600 -0.473 0.000 2.819 511 M HA 0.588 5.066 4.480 -0.004 0.000 0.300 511 M C 0.019 176.093 176.300 -0.377 0.000 1.237 511 M CA -0.636 54.366 55.300 -0.496 0.000 0.813 511 M CB 2.044 34.178 32.600 -0.776 0.000 1.755 511 M HN 0.563 nan 8.290 nan 0.000 0.484 512 T N -2.226 112.292 114.554 -0.059 0.000 2.912 512 T HA 0.522 4.870 4.350 -0.004 0.000 0.299 512 T C -0.595 174.243 174.700 0.230 0.000 1.052 512 T CA -0.933 61.233 62.100 0.110 0.000 0.996 512 T CB 1.857 70.734 68.868 0.015 0.000 1.070 512 T HN 0.683 nan 8.240 nan 0.000 0.465 513 K N 0.794 121.302 120.400 0.180 0.000 3.244 513 K HA -0.153 4.164 4.320 -0.004 0.000 0.270 513 K C -0.155 176.481 176.600 0.060 0.000 1.016 513 K CA -0.197 56.136 56.287 0.078 0.000 0.754 513 K CB -1.486 31.037 32.500 0.038 0.000 1.326 513 K HN 0.652 nan 8.250 nan 0.000 0.465 514 L N 1.743 122.931 121.223 -0.057 0.000 2.615 514 L HA -0.075 4.262 4.340 -0.004 0.000 0.284 514 L C 0.875 177.669 176.870 -0.127 0.000 1.237 514 L CA 0.954 55.620 54.840 -0.289 0.000 0.905 514 L CB 0.087 41.652 42.059 -0.822 0.000 1.149 514 L HN 0.388 nan 8.230 nan 0.000 0.499 515 R N 2.672 123.137 120.500 -0.058 0.000 3.516 515 R HA -0.285 4.052 4.340 -0.004 0.000 0.271 515 R C 1.224 177.570 176.300 0.077 0.000 1.098 515 R CA 0.800 56.927 56.100 0.045 0.000 0.732 515 R CB -2.492 27.867 30.300 0.099 0.000 1.152 515 R HN 0.886 nan 8.270 nan 0.000 0.455 516 A N 0.748 123.600 122.820 0.052 0.000 1.873 516 A HA -0.253 4.064 4.320 -0.004 0.000 0.218 516 A C 2.138 179.778 177.584 0.093 0.000 1.193 516 A CA 1.702 53.777 52.037 0.063 0.000 0.629 516 A CB -0.270 18.756 19.000 0.044 0.000 0.826 516 A HN 0.542 nan 8.150 nan 0.000 0.447 517 Q N -1.266 118.587 119.800 0.089 0.000 2.084 517 Q HA -0.241 4.097 4.340 -0.004 0.000 0.202 517 Q C 2.372 178.497 176.000 0.208 0.000 0.978 517 Q CA 1.831 57.704 55.803 0.118 0.000 0.844 517 Q CB -0.146 28.623 28.738 0.052 0.000 0.898 517 Q HN 0.794 nan 8.270 nan 0.000 0.426 518 Q N -0.469 119.465 119.800 0.224 0.000 2.046 518 Q HA -0.135 4.202 4.340 -0.004 0.000 0.200 518 Q C 2.204 178.420 176.000 0.361 0.000 0.975 518 Q CA 1.624 57.612 55.803 0.308 0.000 0.836 518 Q CB -0.289 28.669 28.738 0.367 0.000 0.896 518 Q HN 0.359 nan 8.270 nan 0.000 0.428 519 c N 0.249 119.043 118.600 0.323 0.000 2.432 519 c HA -0.032 4.536 4.570 -0.004 0.000 0.280 519 c C 2.393 176.622 174.090 0.231 0.000 1.353 519 c CA 0.248 56.773 56.329 0.325 0.000 1.766 519 c CB -0.794 41.847 42.510 0.218 0.000 1.924 519 c HN 0.444 nan 8.230 nan 0.000 0.509 520 R N 0.015 120.617 120.500 0.170 0.000 2.103 520 R HA -0.184 4.154 4.340 -0.004 0.000 0.242 520 R C 2.056 178.426 176.300 0.118 0.000 1.142 520 R CA 1.867 58.046 56.100 0.131 0.000 0.960 520 R CB -0.583 29.789 30.300 0.119 0.000 0.858 520 R HN 0.605 nan 8.270 nan 0.000 0.439 521 F N -0.169 119.706 119.950 -0.124 0.000 2.075 521 F HA -0.218 4.306 4.527 -0.005 0.000 0.297 521 F C 1.644 177.323 175.800 -0.202 0.000 1.113 521 F CA 1.507 59.319 58.000 -0.312 0.000 1.218 521 F CB -0.364 38.031 39.000 -1.008 0.000 0.984 521 F HN 0.005 nan 8.300 nan 0.000 0.472 522 W N 0.071 121.382 121.300 0.019 0.000 2.418 522 W HA -0.084 4.573 4.660 -0.005 0.000 0.292 522 W C 2.491 179.011 176.519 0.001 0.000 1.213 522 W CA 1.522 58.849 57.345 -0.030 0.000 1.283 522 W CB -0.743 28.818 29.460 0.168 0.000 1.119 522 W HN -0.134 nan 8.180 nan 0.000 0.542 523 T N -1.445 113.243 114.554 0.223 0.000 2.939 523 T HA -0.047 4.300 4.350 -0.004 0.000 0.254 523 T C 1.772 176.527 174.700 0.092 0.000 1.041 523 T CA 1.466 63.662 62.100 0.159 0.000 1.142 523 T CB -0.271 68.687 68.868 0.151 0.000 0.874 523 T HN -0.073 nan 8.240 nan 0.000 0.452 524 S N 0.880 116.625 115.700 0.074 0.000 2.384 524 S HA 0.196 4.664 4.470 -0.004 0.000 0.217 524 S C 1.551 176.194 174.600 0.072 0.000 1.041 524 S CA 0.136 58.381 58.200 0.075 0.000 0.948 524 S CB -0.329 62.926 63.200 0.091 0.000 0.872 524 S HN 0.406 nan 8.310 nan 0.000 0.512 525 F N 2.031 121.905 119.950 -0.127 0.000 2.074 525 F HA 0.130 4.655 4.527 -0.005 0.000 0.290 525 F C 1.888 177.544 175.800 -0.240 0.000 1.118 525 F CA 0.608 58.498 58.000 -0.183 0.000 1.199 525 F CB -0.993 37.872 39.000 -0.226 0.000 1.012 525 F HN 0.184 nan 8.300 nan 0.000 0.472 526 F N 2.056 121.305 119.950 -1.169 0.000 2.115 526 F HA -0.148 4.377 4.527 -0.005 0.000 0.300 526 F C -0.877 174.573 175.800 -0.584 0.000 1.092 526 F CA 1.766 59.080 58.000 -1.143 0.000 1.245 526 F CB -1.797 36.675 39.000 -0.881 0.000 0.995 526 F HN 0.011 nan 8.300 nan 0.000 0.481 527 P HA -0.121 nan 4.420 nan 0.000 0.231 527 P C 0.879 178.041 177.300 -0.229 0.000 1.158 527 P CA 1.404 64.426 63.100 -0.129 0.000 0.763 527 P CB -0.127 31.576 31.700 0.005 0.000 0.805 528 K N -0.371 119.816 120.400 -0.355 0.000 2.098 528 K HA 0.014 4.332 4.320 -0.004 0.000 0.203 528 K C 1.248 177.682 176.600 -0.277 0.000 1.051 528 K CA 0.476 56.616 56.287 -0.245 0.000 0.957 528 K CB -0.561 31.853 32.500 -0.143 0.000 0.738 528 K HN 0.092 nan 8.250 nan 0.000 0.447 529 V N 0.000 119.609 119.914 -0.508 0.000 2.409 529 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 529 V CA 0.000 62.072 62.300 -0.379 0.000 1.235 529 V CB 0.000 31.462 31.823 -0.602 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556