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 2wif_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 TLFGESAGAA 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 TQNNSTSWPV 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 0.000 176.313 176.300 0.022 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.809 40.800 0.015 0.000 0.688 4 I N 2.630 123.214 120.570 0.024 0.000 2.493 4 I HA 0.466 4.633 4.170 -0.006 0.000 0.279 4 I C -0.652 175.553 176.117 0.146 0.000 1.045 4 I CA -0.502 60.839 61.300 0.070 0.000 1.106 4 I CB 1.156 39.188 38.000 0.052 0.000 1.216 4 I HN 0.200 nan 8.210 nan 0.000 0.459 5 I N 6.334 126.993 120.570 0.148 0.000 2.404 5 I HA 0.523 4.689 4.170 -0.006 0.000 0.293 5 I C -0.474 175.718 176.117 0.125 0.000 0.992 5 I CA -0.380 61.028 61.300 0.181 0.000 1.149 5 I CB 1.497 39.572 38.000 0.125 0.000 1.315 5 I HN 0.297 nan 8.210 nan 0.000 0.446 6 I N 4.989 125.626 120.570 0.111 0.000 2.569 6 I HA 0.576 4.742 4.170 -0.006 0.000 0.296 6 I C 0.094 176.135 176.117 -0.127 0.000 1.028 6 I CA -0.835 60.357 61.300 -0.180 0.000 1.082 6 I CB 1.817 39.397 38.000 -0.700 0.000 1.264 6 I HN 0.565 nan 8.210 nan 0.000 0.429 7 A N 4.379 127.095 122.820 -0.172 0.000 2.289 7 A HA 0.660 4.976 4.320 -0.006 0.000 0.298 7 A C 0.304 177.792 177.584 -0.161 0.000 1.208 7 A CA -0.281 51.684 52.037 -0.119 0.000 0.845 7 A CB 0.455 19.392 19.000 -0.104 0.000 1.125 7 A HN 0.822 nan 8.150 nan 0.000 0.517 8 T N -0.297 114.190 114.554 -0.113 0.000 2.919 8 T HA 0.408 4.755 4.350 -0.006 0.000 0.282 8 T C 0.753 175.341 174.700 -0.188 0.000 1.020 8 T CA -0.702 61.332 62.100 -0.111 0.000 0.994 8 T CB 0.955 69.870 68.868 0.079 0.000 1.180 8 T HN 0.445 nan 8.240 nan 0.000 0.566 9 K N 0.688 120.970 120.400 -0.198 0.000 2.283 9 K HA 0.006 4.322 4.320 -0.006 0.000 0.202 9 K C 1.197 177.666 176.600 -0.219 0.000 1.048 9 K CA 0.912 57.088 56.287 -0.184 0.000 0.948 9 K CB -0.158 32.245 32.500 -0.161 0.000 0.742 9 K HN 0.568 nan 8.250 nan 0.000 0.458 10 N N -0.056 118.458 118.700 -0.309 0.000 2.220 10 N HA 0.071 4.807 4.740 -0.006 0.000 0.195 10 N C 0.731 175.543 175.510 -1.164 0.000 1.123 10 N CA 0.386 53.145 53.050 -0.484 0.000 0.874 10 N CB 1.637 39.973 38.487 -0.252 0.000 0.995 10 N HN 0.150 nan 8.380 nan 0.000 0.498 11 G N 0.542 108.675 108.800 -1.113 0.000 2.337 11 G HA2 0.073 4.029 3.960 -0.006 0.000 0.298 11 G HA3 0.073 4.029 3.960 -0.006 0.000 0.298 11 G C -1.711 172.958 174.900 -0.385 0.000 1.335 11 G CA -0.886 43.490 45.100 -1.207 0.000 0.875 11 G HN -0.084 nan 8.290 nan 0.000 0.579 12 K N -0.660 119.752 120.400 0.020 0.000 2.154 12 K HA 0.608 4.925 4.320 -0.006 0.000 0.264 12 K C 0.087 177.048 176.600 0.601 0.000 1.008 12 K CA -0.451 55.994 56.287 0.263 0.000 0.937 12 K CB 1.831 34.459 32.500 0.212 0.000 1.002 12 K HN 1.068 nan 8.250 nan 0.000 0.469 13 V N -0.718 119.500 119.914 0.506 0.000 2.760 13 V HA 0.540 4.656 4.120 -0.006 0.000 0.309 13 V C -0.942 175.491 176.094 0.565 0.000 1.077 13 V CA -1.149 61.532 62.300 0.635 0.000 0.910 13 V CB 1.768 34.017 31.823 0.709 0.000 1.008 13 V HN 0.852 nan 8.190 nan 0.000 0.424 14 R N 2.716 123.490 120.500 0.457 0.000 2.393 14 R HA 0.805 5.141 4.340 -0.006 0.000 0.310 14 R C 0.130 176.473 176.300 0.073 0.000 0.968 14 R CA 0.175 56.433 56.100 0.262 0.000 0.867 14 R CB 1.704 32.084 30.300 0.133 0.000 1.124 14 R HN 1.185 nan 8.270 nan 0.000 0.450 15 G N 3.158 111.743 108.800 -0.358 0.000 2.820 15 G HA2 0.524 4.480 3.960 -0.006 0.000 0.291 15 G HA3 0.524 4.480 3.960 -0.006 0.000 0.291 15 G C -0.612 173.998 174.900 -0.484 0.000 1.323 15 G CA -0.955 43.602 45.100 -0.906 0.000 1.055 15 G HN 0.672 nan 8.290 nan 0.000 0.520 16 M N -0.644 118.689 119.600 -0.445 0.000 2.530 16 M HA 0.557 5.033 4.480 -0.006 0.000 0.307 16 M C -1.200 174.983 176.300 -0.195 0.000 1.161 16 M CA -0.970 54.181 55.300 -0.248 0.000 0.903 16 M CB 2.429 34.913 32.600 -0.194 0.000 1.711 16 M HN 0.257 nan 8.290 nan 0.000 0.451 17 Q N 2.971 122.700 119.800 -0.118 0.000 2.299 17 Q HA 0.709 5.046 4.340 -0.006 0.000 0.246 17 Q C -1.126 174.841 176.000 -0.055 0.000 0.935 17 Q CA -0.146 55.617 55.803 -0.068 0.000 0.887 17 Q CB 1.887 30.600 28.738 -0.041 0.000 1.223 17 Q HN 0.804 nan 8.270 nan 0.000 0.439 18 L N 0.658 121.861 121.223 -0.034 0.000 2.445 18 L HA 0.435 4.771 4.340 -0.006 0.000 0.262 18 L C -0.432 176.415 176.870 -0.038 0.000 0.974 18 L CA -0.814 54.001 54.840 -0.041 0.000 0.822 18 L CB 2.349 44.382 42.059 -0.043 0.000 1.339 18 L HN 0.419 nan 8.230 nan 0.000 0.409 19 T N 2.045 116.575 114.554 -0.040 0.000 2.767 19 T HA 0.580 4.927 4.350 -0.006 0.000 0.288 19 T C -0.256 174.402 174.700 -0.070 0.000 0.963 19 T CA -0.424 61.659 62.100 -0.027 0.000 1.019 19 T CB 1.492 70.358 68.868 -0.004 0.000 0.923 19 T HN 0.247 nan 8.240 nan 0.000 0.468 20 V N 4.198 124.057 119.914 -0.092 0.000 2.623 20 V HA 0.413 4.529 4.120 -0.006 0.000 0.304 20 V C -0.291 175.757 176.094 -0.076 0.000 1.054 20 V CA -1.184 60.967 62.300 -0.248 0.000 0.882 20 V CB 0.715 32.282 31.823 -0.427 0.000 1.002 20 V HN 1.073 nan 8.190 nan 0.000 0.424 21 F N 3.073 123.083 119.950 0.100 0.000 2.667 21 F HA -0.226 4.297 4.527 -0.007 0.000 0.250 21 F C 1.631 177.464 175.800 0.056 0.000 1.029 21 F CA 0.551 58.597 58.000 0.077 0.000 0.944 21 F CB -0.872 38.179 39.000 0.085 0.000 0.994 21 F HN 1.041 nan 8.300 nan 0.000 0.842 22 G N 0.737 109.660 108.800 0.206 0.000 2.361 22 G HA2 0.022 3.978 3.960 -0.006 0.000 0.294 22 G HA3 0.022 3.978 3.960 -0.006 0.000 0.294 22 G C 0.542 175.508 174.900 0.110 0.000 1.004 22 G CA 0.529 45.706 45.100 0.127 0.000 0.870 22 G HN 1.504 nan 8.290 nan 0.000 0.510 23 G N -2.532 106.329 108.800 0.102 0.000 2.827 23 G HA2 0.813 4.769 3.960 -0.006 0.000 0.296 23 G HA3 0.813 4.769 3.960 -0.006 0.000 0.296 23 G C -0.989 173.941 174.900 0.050 0.000 1.362 23 G CA 0.291 45.441 45.100 0.083 0.000 0.809 23 G HN 0.705 nan 8.290 nan 0.000 0.522 24 T N -0.108 114.474 114.554 0.047 0.000 2.921 24 T HA 0.579 4.925 4.350 -0.006 0.000 0.297 24 T C -0.900 173.827 174.700 0.046 0.000 1.013 24 T CA -0.264 61.855 62.100 0.032 0.000 0.990 24 T CB 1.797 70.686 68.868 0.035 0.000 1.023 24 T HN 0.460 nan 8.240 nan 0.000 0.447 25 V N 3.110 123.045 119.914 0.036 0.000 2.555 25 V HA 0.502 4.618 4.120 -0.006 0.000 0.302 25 V C 0.299 176.444 176.094 0.085 0.000 1.038 25 V CA -0.836 61.514 62.300 0.083 0.000 0.887 25 V CB 2.037 33.907 31.823 0.078 0.000 0.991 25 V HN 0.988 nan 8.190 nan 0.000 0.434 26 T N 3.913 118.540 114.554 0.121 0.000 2.817 26 T HA 0.666 5.012 4.350 -0.006 0.000 0.293 26 T C 0.051 174.808 174.700 0.096 0.000 0.964 26 T CA -0.205 61.933 62.100 0.064 0.000 1.085 26 T CB 1.326 70.281 68.868 0.144 0.000 0.921 26 T HN 0.968 nan 8.240 nan 0.000 0.502 27 A N 2.848 125.578 122.820 -0.150 0.000 2.343 27 A HA 0.751 5.067 4.320 -0.006 0.000 0.308 27 A C -1.094 176.233 177.584 -0.429 0.000 1.092 27 A CA -0.749 51.123 52.037 -0.275 0.000 0.751 27 A CB 0.603 19.428 19.000 -0.293 0.000 1.203 27 A HN 0.727 nan 8.150 nan 0.000 0.452 28 F N 3.133 122.915 119.950 -0.281 0.000 2.359 28 F HA 0.398 4.921 4.527 -0.006 0.000 0.370 28 F C -0.088 175.530 175.800 -0.302 0.000 1.077 28 F CA -0.425 57.485 58.000 -0.150 0.000 1.136 28 F CB 1.108 40.128 39.000 0.034 0.000 1.387 28 F HN 0.366 nan 8.300 nan 0.000 0.468 29 L N 2.359 123.456 121.223 -0.211 0.000 2.312 29 L HA 0.597 4.933 4.340 -0.006 0.000 0.281 29 L C 1.046 177.885 176.870 -0.051 0.000 1.070 29 L CA -0.616 54.049 54.840 -0.292 0.000 0.805 29 L CB 1.214 42.967 42.059 -0.511 0.000 1.174 29 L HN 0.852 nan 8.230 nan 0.000 0.434 30 G N 3.450 112.258 108.800 0.013 0.000 2.182 30 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.248 30 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.248 30 G C -0.062 174.958 174.900 0.199 0.000 1.042 30 G CA -0.468 44.702 45.100 0.117 0.000 0.775 30 G HN 0.507 nan 8.290 nan 0.000 0.501 31 I N 1.691 122.271 120.570 0.017 0.000 2.416 31 I HA 0.250 4.416 4.170 -0.006 0.000 0.288 31 I C -1.398 174.543 176.117 -0.293 0.000 1.051 31 I CA -2.062 59.089 61.300 -0.250 0.000 1.375 31 I CB 0.902 38.738 38.000 -0.272 0.000 1.407 31 I HN -0.019 nan 8.210 nan 0.000 0.516 32 P HA 0.082 nan 4.420 nan 0.000 0.277 32 P C -0.791 176.288 177.300 -0.369 0.000 1.240 32 P CA 0.091 62.809 63.100 -0.637 0.000 0.798 32 P CB 0.638 31.849 31.700 -0.814 0.000 0.979 33 Y N -0.544 119.509 120.300 -0.411 0.000 2.610 33 Y HA 0.757 5.303 4.550 -0.006 0.000 0.254 33 Y C -0.271 175.582 175.900 -0.078 0.000 1.110 33 Y CA -0.595 57.367 58.100 -0.230 0.000 1.238 33 Y CB 0.187 38.435 38.460 -0.354 0.000 1.322 33 Y HN 0.524 nan 8.280 nan 0.000 0.547 34 A N 0.442 123.023 122.820 -0.398 0.000 2.581 34 A HA 0.526 4.842 4.320 -0.006 0.000 0.290 34 A C -1.403 176.032 177.584 -0.249 0.000 1.119 34 A CA -1.134 50.751 52.037 -0.253 0.000 0.670 34 A CB 0.960 19.762 19.000 -0.330 0.000 1.280 34 A HN 0.263 nan 8.150 nan 0.000 0.425 35 Q N 0.627 120.343 119.800 -0.140 0.000 2.373 35 Q HA 0.355 4.691 4.340 -0.006 0.000 0.255 35 Q C -2.265 173.638 176.000 -0.162 0.000 0.980 35 Q CA -1.272 54.465 55.803 -0.111 0.000 0.882 35 Q CB 0.223 28.929 28.738 -0.053 0.000 1.249 35 Q HN 0.394 nan 8.270 nan 0.000 0.438 36 P HA -0.020 nan 4.420 nan 0.000 0.264 36 P C -2.369 174.871 177.300 -0.101 0.000 1.193 36 P CA -0.765 62.260 63.100 -0.125 0.000 0.763 36 P CB 0.175 31.845 31.700 -0.050 0.000 0.810 37 P HA 0.170 nan 4.420 nan 0.000 0.208 37 P C -0.798 176.435 177.300 -0.113 0.000 1.837 37 P CA 0.086 63.123 63.100 -0.105 0.000 0.953 37 P CB 0.037 31.670 31.700 -0.112 0.000 1.870 38 L N -0.539 120.631 121.223 -0.089 0.000 2.352 38 L HA 0.704 5.040 4.340 -0.006 0.000 0.269 38 L C 1.627 178.451 176.870 -0.077 0.000 1.034 38 L CA -0.250 54.538 54.840 -0.086 0.000 0.806 38 L CB 0.497 42.523 42.059 -0.055 0.000 1.244 38 L HN 0.287 nan 8.230 nan 0.000 0.447 39 G N 0.786 109.538 108.800 -0.080 0.000 2.601 39 G HA2 -0.389 3.567 3.960 -0.006 0.000 0.306 39 G HA3 -0.389 3.567 3.960 -0.006 0.000 0.306 39 G C 1.009 175.880 174.900 -0.049 0.000 1.172 39 G CA 0.827 45.894 45.100 -0.054 0.000 0.966 39 G HN 0.752 nan 8.290 nan 0.000 0.542 40 R N 0.506 120.989 120.500 -0.029 0.000 2.115 40 R HA 0.159 4.495 4.340 -0.006 0.000 0.230 40 R C 2.700 178.989 176.300 -0.018 0.000 1.111 40 R CA 1.703 57.796 56.100 -0.013 0.000 0.976 40 R CB -0.383 29.912 30.300 -0.007 0.000 0.870 40 R HN 0.562 nan 8.270 nan 0.000 0.445 41 L N 0.552 121.751 121.223 -0.040 0.000 2.478 41 L HA 0.041 4.377 4.340 -0.006 0.000 0.223 41 L C 1.257 178.077 176.870 -0.083 0.000 1.140 41 L CA 0.105 54.916 54.840 -0.049 0.000 0.842 41 L CB -0.350 41.676 42.059 -0.055 0.000 0.953 41 L HN 0.118 nan 8.230 nan 0.000 0.452 42 R N 0.628 121.039 120.500 -0.148 0.000 2.522 42 R HA -0.076 4.260 4.340 -0.006 0.000 0.284 42 R C -0.031 176.117 176.300 -0.255 0.000 1.032 42 R CA 0.234 56.131 56.100 -0.338 0.000 1.049 42 R CB 0.156 30.139 30.300 -0.528 0.000 0.956 42 R HN 0.106 nan 8.270 nan 0.000 0.422 43 F N 0.164 120.085 119.950 -0.048 0.000 2.656 43 F HA -0.284 4.239 4.527 -0.006 0.000 0.381 43 F C -0.079 175.693 175.800 -0.047 0.000 0.603 43 F CA 0.951 58.921 58.000 -0.050 0.000 1.335 43 F CB -1.498 37.477 39.000 -0.040 0.000 1.836 43 F HN 0.581 nan 8.300 nan 0.000 0.290 44 K N 0.730 121.183 120.400 0.088 0.000 2.123 44 K HA 0.497 4.814 4.320 -0.006 0.000 0.248 44 K C 0.320 176.915 176.600 -0.009 0.000 0.969 44 K CA -1.135 55.171 56.287 0.032 0.000 0.882 44 K CB 1.164 33.669 32.500 0.008 0.000 1.080 44 K HN -0.047 nan 8.250 nan 0.000 0.441 45 K N 2.823 123.195 120.400 -0.046 0.000 2.550 45 K HA -0.024 4.292 4.320 -0.006 0.000 0.280 45 K C -2.174 174.401 176.600 -0.042 0.000 0.987 45 K CA -0.846 55.393 56.287 -0.079 0.000 1.048 45 K CB -0.157 32.195 32.500 -0.246 0.000 0.879 45 K HN 0.359 nan 8.250 nan 0.000 0.491 46 P HA -0.092 nan 4.420 nan 0.000 0.266 46 P C -0.938 176.356 177.300 -0.009 0.000 1.195 46 P CA 0.303 63.400 63.100 -0.004 0.000 0.768 46 P CB 0.666 32.402 31.700 0.060 0.000 0.838 47 Q N 1.079 120.862 119.800 -0.028 0.000 2.282 47 Q HA 0.291 4.628 4.340 -0.006 0.000 0.260 47 Q C 0.385 176.386 176.000 0.002 0.000 0.964 47 Q CA -0.544 55.251 55.803 -0.014 0.000 0.880 47 Q CB 1.498 30.223 28.738 -0.021 0.000 1.286 47 Q HN 0.512 nan 8.270 nan 0.000 0.445 48 S N 1.050 116.767 115.700 0.029 0.000 2.576 48 S HA 0.217 4.683 4.470 -0.006 0.000 0.272 48 S C 0.245 174.875 174.600 0.049 0.000 1.352 48 S CA -0.719 57.515 58.200 0.057 0.000 1.021 48 S CB 0.460 63.703 63.200 0.071 0.000 0.887 48 S HN 0.483 nan 8.310 nan 0.000 0.542 49 L N 2.219 123.491 121.223 0.080 0.000 2.326 49 L HA 0.321 4.658 4.340 -0.006 0.000 0.278 49 L C 1.664 178.600 176.870 0.110 0.000 1.092 49 L CA 0.377 55.273 54.840 0.094 0.000 0.810 49 L CB 0.824 42.966 42.059 0.137 0.000 1.153 49 L HN 1.045 nan 8.230 nan 0.000 0.439 50 T N 0.902 115.528 114.554 0.120 0.000 2.915 50 T HA -0.050 4.297 4.350 -0.006 0.000 0.269 50 T C 0.215 174.973 174.700 0.098 0.000 1.071 50 T CA 0.647 62.809 62.100 0.104 0.000 1.132 50 T CB -0.480 68.454 68.868 0.111 0.000 0.878 50 T HN 0.742 nan 8.240 nan 0.000 0.479 51 K N -0.296 120.181 120.400 0.129 0.000 4.950 51 K HA -0.111 4.205 4.320 -0.006 0.000 0.899 51 K C -1.177 175.508 176.600 0.141 0.000 2.003 51 K CA 0.185 56.487 56.287 0.026 0.000 1.492 51 K CB -1.924 30.545 32.500 -0.052 0.000 2.919 51 K HN 0.692 nan 8.250 nan 0.000 0.166 52 W N 3.238 124.598 121.300 0.098 0.000 2.532 52 W HA 0.602 5.258 4.660 -0.007 0.000 0.321 52 W C -0.088 176.497 176.519 0.111 0.000 1.037 52 W CA -0.336 57.081 57.345 0.120 0.000 1.220 52 W CB 1.201 30.773 29.460 0.186 0.000 1.361 52 W HN 0.742 nan 8.180 nan 0.000 0.468 53 S N 3.235 119.057 115.700 0.204 0.000 2.624 53 S HA 0.649 5.115 4.470 -0.006 0.000 0.263 53 S C 0.324 175.138 174.600 0.358 0.000 1.287 53 S CA 0.890 59.189 58.200 0.165 0.000 0.990 53 S CB 0.322 63.587 63.200 0.107 0.000 0.950 53 S HN 1.963 nan 8.310 nan 0.000 0.561 54 D N -0.593 119.967 120.400 0.267 0.000 10.639 54 D HA -0.123 4.513 4.640 -0.006 0.000 0.356 54 D C -0.404 176.150 176.300 0.423 0.000 3.104 54 D CA 0.365 54.532 54.000 0.279 0.000 2.568 54 D CB -1.799 39.134 40.800 0.222 0.000 1.215 54 D HN 1.052 nan 8.370 nan 0.000 0.959 55 I N 0.580 121.334 120.570 0.307 0.000 2.291 55 I HA 0.295 4.462 4.170 -0.006 0.000 0.290 55 I C 0.645 176.942 176.117 0.301 0.000 1.050 55 I CA -0.423 61.088 61.300 0.351 0.000 1.245 55 I CB 1.162 39.288 38.000 0.211 0.000 1.405 55 I HN 0.615 nan 8.210 nan 0.000 0.478 56 W N 7.486 128.932 121.300 0.243 0.000 2.381 56 W HA 0.074 4.730 4.660 -0.006 0.000 0.321 56 W C -0.382 176.172 176.519 0.057 0.000 1.407 56 W CA -0.103 57.201 57.345 -0.068 0.000 1.274 56 W CB 0.435 29.639 29.460 -0.426 0.000 1.310 56 W HN 0.466 nan 8.180 nan 0.000 0.551 57 N N 4.835 123.398 118.700 -0.229 0.000 2.406 57 N HA 0.269 5.005 4.740 -0.006 0.000 0.251 57 N C -0.280 175.279 175.510 0.082 0.000 1.069 57 N CA 0.037 53.052 53.050 -0.059 0.000 0.947 57 N CB 1.463 39.831 38.487 -0.198 0.000 1.111 57 N HN 0.387 nan 8.380 nan 0.000 0.497 58 A N 1.929 124.909 122.820 0.268 0.000 3.175 58 A HA 0.289 4.605 4.320 -0.006 0.000 0.289 58 A C 0.889 178.477 177.584 0.007 0.000 1.429 58 A CA -0.482 51.713 52.037 0.264 0.000 1.155 58 A CB -0.537 18.705 19.000 0.403 0.000 1.169 58 A HN 0.587 nan 8.150 nan 0.000 0.574 59 T N -2.675 111.848 114.554 -0.052 0.000 3.058 59 T HA 0.319 4.665 4.350 -0.006 0.000 0.278 59 T C 0.246 174.856 174.700 -0.150 0.000 0.974 59 T CA -0.001 62.022 62.100 -0.128 0.000 0.893 59 T CB -0.360 68.440 68.868 -0.113 0.000 1.138 59 T HN 0.695 nan 8.240 nan 0.000 0.529 60 K N -0.082 120.239 120.400 -0.132 0.000 2.533 60 K HA 0.585 4.902 4.320 -0.006 0.000 0.272 60 K C -1.588 174.942 176.600 -0.116 0.000 0.985 60 K CA -1.169 55.026 56.287 -0.154 0.000 0.876 60 K CB 0.834 33.282 32.500 -0.087 0.000 1.452 60 K HN -0.093 nan 8.250 nan 0.000 0.439 61 Y N 0.918 121.185 120.300 -0.055 0.000 2.578 61 Y HA 0.222 4.768 4.550 -0.007 0.000 0.339 61 Y C 1.013 176.858 175.900 -0.092 0.000 1.231 61 Y CA 0.645 58.715 58.100 -0.050 0.000 1.461 61 Y CB 0.631 39.078 38.460 -0.021 0.000 1.323 61 Y HN 0.785 nan 8.280 nan 0.000 0.590 62 A N 2.438 125.300 122.820 0.070 0.000 2.274 62 A HA 0.362 4.678 4.320 -0.006 0.000 0.297 62 A C -0.068 177.463 177.584 -0.089 0.000 1.191 62 A CA -0.984 50.952 52.037 -0.168 0.000 0.889 62 A CB 0.135 18.769 19.000 -0.609 0.000 1.294 62 A HN 0.783 nan 8.150 nan 0.000 0.506 63 N N 0.844 119.460 118.700 -0.141 0.000 2.412 63 N HA 0.104 4.840 4.740 -0.006 0.000 0.254 63 N C -0.050 175.474 175.510 0.022 0.000 1.232 63 N CA 0.430 53.457 53.050 -0.039 0.000 0.880 63 N CB 0.261 38.743 38.487 -0.009 0.000 1.076 63 N HN 0.504 nan 8.380 nan 0.000 0.458 64 S N 0.859 116.557 115.700 -0.004 0.000 2.617 64 S HA 0.253 4.719 4.470 -0.006 0.000 0.269 64 S C 0.458 175.063 174.600 0.008 0.000 1.292 64 S CA -0.773 57.420 58.200 -0.012 0.000 1.010 64 S CB 0.750 63.907 63.200 -0.071 0.000 0.944 64 S HN 0.499 nan 8.310 nan 0.000 0.536 65 c N 1.656 120.262 118.600 0.010 0.000 2.689 65 c HA 0.200 4.766 4.570 -0.006 0.000 0.409 65 c C 1.253 175.341 174.090 -0.002 0.000 1.293 65 c CA -1.035 55.302 56.329 0.014 0.000 2.136 65 c CB -0.832 41.690 42.510 0.021 0.000 2.719 65 c HN 0.835 nan 8.230 nan 0.000 0.644 66 C N 3.401 122.699 119.300 -0.002 0.000 2.563 66 C HA 0.368 4.824 4.460 -0.006 0.000 0.411 66 C C 0.315 175.310 174.990 0.009 0.000 1.386 66 C CA 0.318 59.334 59.018 -0.004 0.000 1.703 66 C CB -1.719 26.012 27.740 -0.014 0.000 2.596 66 C HN 0.969 nan 8.230 nan 0.000 0.605 67 Q N 2.342 122.148 119.800 0.010 0.000 2.617 67 Q HA 0.297 4.633 4.340 -0.006 0.000 0.270 67 Q C -1.480 174.533 176.000 0.021 0.000 0.967 67 Q CA -0.810 55.007 55.803 0.023 0.000 0.887 67 Q CB 0.602 29.352 28.738 0.020 0.000 1.516 67 Q HN 0.658 nan 8.270 nan 0.000 0.395 68 N N 0.983 119.700 118.700 0.028 0.000 2.416 68 N HA 0.269 5.005 4.740 -0.006 0.000 0.246 68 N C -0.762 174.768 175.510 0.033 0.000 1.260 68 N CA 0.397 53.463 53.050 0.027 0.000 0.897 68 N CB 0.475 38.974 38.487 0.019 0.000 1.110 68 N HN 0.439 nan 8.380 nan 0.000 0.439 69 I N 0.337 120.931 120.570 0.040 0.000 2.603 69 I HA 0.061 4.227 4.170 -0.006 0.000 0.300 69 I C 0.099 176.264 176.117 0.080 0.000 1.017 69 I CA -0.707 60.626 61.300 0.055 0.000 1.098 69 I CB 1.545 39.572 38.000 0.044 0.000 1.279 69 I HN 0.333 nan 8.210 nan 0.000 0.437 70 D N 4.183 124.655 120.400 0.119 0.000 2.344 70 D HA 0.131 4.767 4.640 -0.006 0.000 0.253 70 D C 0.015 176.412 176.300 0.162 0.000 1.255 70 D CA 0.328 54.435 54.000 0.179 0.000 0.894 70 D CB 0.762 41.727 40.800 0.275 0.000 1.067 70 D HN 0.461 nan 8.370 nan 0.000 0.492 71 Q N 1.743 121.609 119.800 0.109 0.000 2.219 71 Q HA 0.125 4.461 4.340 -0.006 0.000 0.209 71 Q C 1.417 177.413 176.000 -0.007 0.000 0.854 71 Q CA -0.201 55.639 55.803 0.062 0.000 0.960 71 Q CB 0.630 29.392 28.738 0.040 0.000 1.116 71 Q HN 0.345 nan 8.270 nan 0.000 0.500 72 S N 0.370 116.028 115.700 -0.071 0.000 2.383 72 S HA -0.032 4.435 4.470 -0.006 0.000 0.227 72 S C 0.265 174.475 174.600 -0.651 0.000 1.026 72 S CA 1.000 58.913 58.200 -0.478 0.000 0.981 72 S CB 0.097 62.806 63.200 -0.817 0.000 0.818 72 S HN 0.304 nan 8.310 nan 0.000 0.472 73 F N 1.161 121.187 119.950 0.126 0.000 2.597 73 F HA 0.412 4.935 4.527 -0.006 0.000 0.336 73 F C -2.891 172.992 175.800 0.138 0.000 1.432 73 F CA -3.080 54.984 58.000 0.107 0.000 1.120 73 F CB 0.051 39.150 39.000 0.166 0.000 1.253 73 F HN -0.134 nan 8.300 nan 0.000 0.546 74 P HA 0.140 nan 4.420 nan 0.000 0.264 74 P C 1.072 178.463 177.300 0.152 0.000 1.183 74 P CA 1.353 64.536 63.100 0.139 0.000 0.763 74 P CB 0.750 32.499 31.700 0.081 0.000 0.807 75 G N 1.859 110.734 108.800 0.126 0.000 2.205 75 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.261 75 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.261 75 G C -0.079 174.914 174.900 0.155 0.000 0.980 75 G CA -0.315 44.848 45.100 0.105 0.000 0.632 75 G HN 0.542 nan 8.290 nan 0.000 0.533 76 F N 1.928 121.885 119.950 0.012 0.000 2.404 76 F HA 0.701 5.224 4.527 -0.006 0.000 0.358 76 F C 1.255 177.013 175.800 -0.071 0.000 1.120 76 F CA -1.023 56.936 58.000 -0.068 0.000 1.144 76 F CB 1.037 39.962 39.000 -0.126 0.000 1.133 76 F HN 0.144 nan 8.300 nan 0.000 0.495 77 H N 4.334 122.988 119.070 -0.693 0.000 2.357 77 H HA 0.017 4.570 4.556 -0.006 0.000 0.301 77 H C 2.161 177.009 175.328 -0.799 0.000 1.082 77 H CA 1.940 57.622 56.048 -0.610 0.000 1.342 77 H CB -0.354 29.136 29.762 -0.454 0.000 1.389 77 H HN 0.792 nan 8.280 nan 0.000 0.511 78 G N -0.670 107.113 108.800 -1.694 0.000 2.556 78 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.220 78 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.220 78 G C 1.934 176.710 174.900 -0.206 0.000 1.156 78 G CA 1.894 46.213 45.100 -1.301 0.000 0.766 78 G HN 0.611 nan 8.290 nan 0.000 0.583 79 S N -0.089 115.501 115.700 -0.184 0.000 2.427 79 S HA 0.103 4.570 4.470 -0.006 0.000 0.224 79 S C 1.921 176.691 174.600 0.284 0.000 1.047 79 S CA 1.036 59.532 58.200 0.494 0.000 0.953 79 S CB -0.134 63.517 63.200 0.752 0.000 0.824 79 S HN 0.529 nan 8.310 nan 0.000 0.502 80 E N 2.005 122.216 120.200 0.019 0.000 2.285 80 E HA -0.021 4.325 4.350 -0.006 0.000 0.194 80 E C 2.085 178.582 176.600 -0.171 0.000 0.997 80 E CA 1.000 57.395 56.400 -0.008 0.000 0.845 80 E CB -0.440 29.263 29.700 0.005 0.000 0.782 80 E HN 0.817 nan 8.360 nan 0.000 0.491 81 M N -1.181 118.138 119.600 -0.469 0.000 2.346 81 M HA -0.131 4.345 4.480 -0.006 0.000 0.263 81 M C 1.200 177.057 176.300 -0.739 0.000 1.064 81 M CA 1.571 56.446 55.300 -0.710 0.000 1.083 81 M CB -0.555 31.346 32.600 -1.166 0.000 1.399 81 M HN 0.057 nan 8.290 nan 0.000 0.435 82 W N 1.281 122.497 121.300 -0.140 0.000 2.737 82 W HA 0.183 4.839 4.660 -0.006 0.000 0.262 82 W C 0.557 177.016 176.519 -0.100 0.000 1.282 82 W CA -0.756 56.519 57.345 -0.118 0.000 1.386 82 W CB -0.375 29.062 29.460 -0.038 0.000 1.099 82 W HN 0.147 nan 8.180 nan 0.000 0.621 83 N N 1.626 120.381 118.700 0.091 0.000 2.453 83 N HA 0.080 4.816 4.740 -0.006 0.000 0.253 83 N C -2.337 173.145 175.510 -0.047 0.000 1.252 83 N CA -1.159 51.913 53.050 0.037 0.000 0.917 83 N CB -0.406 38.105 38.487 0.041 0.000 1.117 83 N HN -0.278 nan 8.380 nan 0.000 0.442 84 P HA 0.046 nan 4.420 nan 0.000 0.267 84 P C 0.300 177.540 177.300 -0.101 0.000 1.200 84 P CA 0.108 63.148 63.100 -0.099 0.000 0.772 84 P CB 0.392 32.048 31.700 -0.074 0.000 0.855 85 N N -0.628 117.992 118.700 -0.133 0.000 2.240 85 N HA 0.061 4.797 4.740 -0.006 0.000 0.240 85 N C -0.721 174.726 175.510 -0.104 0.000 1.277 85 N CA -0.227 52.750 53.050 -0.121 0.000 0.873 85 N CB 0.018 38.408 38.487 -0.161 0.000 1.222 85 N HN 0.395 nan 8.380 nan 0.000 0.507 86 T N -2.979 111.519 114.554 -0.093 0.000 2.901 86 T HA 0.359 4.706 4.350 -0.006 0.000 0.293 86 T C -0.768 173.902 174.700 -0.050 0.000 1.084 86 T CA -0.728 61.336 62.100 -0.060 0.000 1.008 86 T CB 1.955 70.794 68.868 -0.048 0.000 1.170 86 T HN -0.054 nan 8.240 nan 0.000 0.509 87 D N 1.500 121.876 120.400 -0.039 0.000 2.506 87 D HA 0.088 4.724 4.640 -0.006 0.000 0.234 87 D C 0.275 176.558 176.300 -0.028 0.000 1.143 87 D CA 0.375 54.356 54.000 -0.032 0.000 0.871 87 D CB 0.647 41.429 40.800 -0.030 0.000 1.190 87 D HN 0.430 nan 8.370 nan 0.000 0.459 88 L N 1.412 122.622 121.223 -0.022 0.000 2.380 88 L HA 0.277 4.613 4.340 -0.006 0.000 0.273 88 L C 0.745 177.610 176.870 -0.008 0.000 1.138 88 L CA 0.097 54.928 54.840 -0.014 0.000 0.832 88 L CB 0.922 42.974 42.059 -0.013 0.000 1.124 88 L HN 0.304 nan 8.230 nan 0.000 0.454 89 S N 0.830 116.531 115.700 0.002 0.000 2.578 89 S HA 0.181 4.648 4.470 -0.006 0.000 0.272 89 S C 0.154 174.758 174.600 0.008 0.000 1.145 89 S CA -0.705 57.498 58.200 0.005 0.000 0.835 89 S CB 1.568 64.778 63.200 0.016 0.000 1.104 89 S HN 0.743 nan 8.310 nan 0.000 0.458 90 E N 0.733 120.926 120.200 -0.010 0.000 2.347 90 E HA -0.055 4.291 4.350 -0.006 0.000 0.196 90 E C -0.318 176.277 176.600 -0.008 0.000 1.008 90 E CA 0.576 56.958 56.400 -0.030 0.000 0.852 90 E CB 0.044 29.703 29.700 -0.067 0.000 0.783 90 E HN 0.535 nan 8.360 nan 0.000 0.505 91 D N 0.476 120.897 120.400 0.036 0.000 2.522 91 D HA 0.010 4.646 4.640 -0.006 0.000 0.218 91 D C 0.040 176.485 176.300 0.242 0.000 1.149 91 D CA -0.389 53.671 54.000 0.100 0.000 0.981 91 D CB -0.055 40.814 40.800 0.116 0.000 1.041 91 D HN 0.140 nan 8.370 nan 0.000 0.518 92 c N 2.085 120.795 118.600 0.184 0.000 3.772 92 c HA 0.384 4.950 4.570 -0.006 0.000 0.293 92 c C 0.772 174.994 174.090 0.220 0.000 1.659 92 c CA -0.656 55.840 56.329 0.279 0.000 1.810 92 c CB -1.278 41.310 42.510 0.130 0.000 3.059 92 c HN 0.429 nan 8.230 nan 0.000 0.617 93 L N 2.463 123.569 121.223 -0.195 0.000 2.391 93 L HA 0.362 4.698 4.340 -0.006 0.000 0.249 93 L C -0.815 175.539 176.870 -0.861 0.000 1.308 93 L CA 0.568 55.072 54.840 -0.560 0.000 1.209 93 L CB -0.796 40.802 42.059 -0.769 0.000 1.401 93 L HN 0.411 nan 8.230 nan 0.000 0.416 94 Y N 1.385 121.688 120.300 0.005 0.000 2.605 94 Y HA 0.688 5.234 4.550 -0.006 0.000 0.343 94 Y C -0.052 175.976 175.900 0.213 0.000 1.036 94 Y CA -1.224 56.920 58.100 0.073 0.000 1.065 94 Y CB 1.929 40.404 38.460 0.025 0.000 1.288 94 Y HN 0.144 nan 8.280 nan 0.000 0.481 95 L N -0.475 120.846 121.223 0.164 0.000 2.403 95 L HA 0.763 5.099 4.340 -0.006 0.000 0.253 95 L C -1.588 175.227 176.870 -0.091 0.000 1.045 95 L CA -1.291 53.544 54.840 -0.008 0.000 0.845 95 L CB 1.829 43.715 42.059 -0.289 0.000 1.447 95 L HN 0.498 nan 8.230 nan 0.000 0.411 96 N N 0.079 118.714 118.700 -0.107 0.000 2.258 96 N HA 0.727 5.463 4.740 -0.006 0.000 0.299 96 N C -1.484 173.871 175.510 -0.259 0.000 1.047 96 N CA -0.387 52.505 53.050 -0.263 0.000 0.814 96 N CB 2.858 41.128 38.487 -0.361 0.000 1.413 96 N HN 0.529 nan 8.380 nan 0.000 0.478 97 V N 1.526 121.246 119.914 -0.323 0.000 2.588 97 V HA 0.495 4.611 4.120 -0.006 0.000 0.304 97 V C -0.840 175.217 176.094 -0.063 0.000 1.042 97 V CA -0.740 61.485 62.300 -0.125 0.000 0.877 97 V CB 2.328 33.988 31.823 -0.271 0.000 0.996 97 V HN 0.560 nan 8.190 nan 0.000 0.425 98 W N 5.736 127.138 121.300 0.171 0.000 2.600 98 W HA 0.713 5.369 4.660 -0.006 0.000 0.325 98 W C -0.488 176.138 176.519 0.179 0.000 1.034 98 W CA -0.576 56.873 57.345 0.174 0.000 1.226 98 W CB 2.159 31.684 29.460 0.110 0.000 1.379 98 W HN 0.596 nan 8.180 nan 0.000 0.466 99 I N 2.183 123.007 120.570 0.424 0.000 2.608 99 I HA 0.595 4.761 4.170 -0.006 0.000 0.295 99 I C -2.559 173.711 176.117 0.255 0.000 1.049 99 I CA -3.067 58.429 61.300 0.327 0.000 1.063 99 I CB 2.366 40.581 38.000 0.358 0.000 1.248 99 I HN -0.030 nan 8.210 nan 0.000 0.424 100 P HA 0.147 nan 4.420 nan 0.000 0.268 100 P C -1.008 176.377 177.300 0.142 0.000 1.208 100 P CA -0.109 63.079 63.100 0.146 0.000 0.777 100 P CB 0.602 32.376 31.700 0.124 0.000 0.875 101 A N 3.288 126.176 122.820 0.113 0.000 2.319 101 A HA 0.666 4.982 4.320 -0.006 0.000 0.310 101 A C -2.467 175.166 177.584 0.081 0.000 1.152 101 A CA -1.494 50.601 52.037 0.097 0.000 0.783 101 A CB 0.034 19.083 19.000 0.082 0.000 1.184 101 A HN 0.351 nan 8.150 nan 0.000 0.474 102 P HA 0.194 nan 4.420 nan 0.000 0.277 102 P C -0.301 177.053 177.300 0.090 0.000 1.240 102 P CA -0.594 62.552 63.100 0.077 0.000 0.798 102 P CB 0.536 32.273 31.700 0.062 0.000 0.979 103 K N 3.213 123.673 120.400 0.100 0.000 2.472 103 K HA -0.080 4.236 4.320 -0.006 0.000 0.269 103 K C -1.797 174.857 176.600 0.091 0.000 1.056 103 K CA -0.330 56.022 56.287 0.109 0.000 1.158 103 K CB -0.328 32.227 32.500 0.092 0.000 0.821 103 K HN 0.389 nan 8.250 nan 0.000 0.486 104 P HA 0.077 nan 4.420 nan 0.000 0.274 104 P C -0.002 177.341 177.300 0.071 0.000 1.256 104 P CA -0.351 62.800 63.100 0.084 0.000 0.795 104 P CB 0.860 32.617 31.700 0.094 0.000 1.038 105 K N 0.177 120.612 120.400 0.058 0.000 2.168 105 K HA 0.038 4.354 4.320 -0.006 0.000 0.201 105 K C 0.528 177.155 176.600 0.044 0.000 1.049 105 K CA 1.016 57.331 56.287 0.047 0.000 0.974 105 K CB -0.052 32.471 32.500 0.040 0.000 0.792 105 K HN 0.410 nan 8.250 nan 0.000 0.463 106 N N 0.009 118.737 118.700 0.047 0.000 2.679 106 N HA 0.136 4.872 4.740 -0.006 0.000 0.240 106 N C -1.657 173.877 175.510 0.040 0.000 1.537 106 N CA -0.036 53.039 53.050 0.041 0.000 0.793 106 N CB 0.616 39.123 38.487 0.033 0.000 1.391 106 N HN 0.027 nan 8.380 nan 0.000 0.524 107 A N 0.292 123.143 122.820 0.052 0.000 2.371 107 A HA 0.493 4.809 4.320 -0.006 0.000 0.257 107 A C 0.536 178.136 177.584 0.026 0.000 1.089 107 A CA 0.112 52.176 52.037 0.046 0.000 0.794 107 A CB 0.138 19.181 19.000 0.071 0.000 1.029 107 A HN 0.351 nan 8.150 nan 0.000 0.488 108 T N 1.424 115.973 114.554 -0.007 0.000 2.916 108 T HA 0.357 4.704 4.350 -0.006 0.000 0.303 108 T C 0.070 174.773 174.700 0.004 0.000 1.025 108 T CA 0.159 62.240 62.100 -0.032 0.000 1.142 108 T CB 0.285 69.086 68.868 -0.111 0.000 0.947 108 T HN 0.410 nan 8.240 nan 0.000 0.544 109 V N 5.628 125.554 119.914 0.020 0.000 2.370 109 V HA 0.364 4.480 4.120 -0.006 0.000 0.283 109 V C 0.084 176.213 176.094 0.057 0.000 1.023 109 V CA -0.716 61.620 62.300 0.060 0.000 0.857 109 V CB 1.155 33.029 31.823 0.086 0.000 0.985 109 V HN 0.675 nan 8.190 nan 0.000 0.443 110 L N 6.362 127.629 121.223 0.073 0.000 2.265 110 L HA 0.557 4.893 4.340 -0.006 0.000 0.289 110 L C -0.442 176.638 176.870 0.349 0.000 1.033 110 L CA -0.258 54.626 54.840 0.073 0.000 0.814 110 L CB 1.237 43.195 42.059 -0.168 0.000 1.203 110 L HN 0.495 nan 8.230 nan 0.000 0.423 111 I N 3.237 124.044 120.570 0.396 0.000 2.307 111 I HA 0.181 4.347 4.170 -0.006 0.000 0.289 111 I C -0.266 176.146 176.117 0.491 0.000 1.021 111 I CA -0.372 61.160 61.300 0.387 0.000 1.224 111 I CB 1.262 39.357 38.000 0.158 0.000 1.376 111 I HN 0.659 nan 8.210 nan 0.000 0.470 112 W N 8.640 130.080 121.300 0.233 0.000 2.316 112 W HA 0.512 5.168 4.660 -0.007 0.000 0.311 112 W C -1.396 175.035 176.519 -0.146 0.000 1.217 112 W CA -0.515 56.727 57.345 -0.171 0.000 1.199 112 W CB 1.112 30.499 29.460 -0.122 0.000 1.202 112 W HN 0.357 nan 8.180 nan 0.000 0.528 113 I N 9.027 128.939 120.570 -1.097 0.000 2.411 113 I HA 0.078 4.244 4.170 -0.006 0.000 0.284 113 I C -0.309 175.024 176.117 -1.306 0.000 1.012 113 I CA -1.117 59.632 61.300 -0.917 0.000 1.119 113 I CB 0.806 38.437 38.000 -0.615 0.000 1.261 113 I HN 0.292 nan 8.210 nan 0.000 0.448 114 Y N 4.463 124.337 120.300 -0.711 0.000 2.426 114 Y HA 0.678 5.224 4.550 -0.006 0.000 0.344 114 Y C 0.821 176.555 175.900 -0.276 0.000 1.256 114 Y CA -0.793 56.989 58.100 -0.530 0.000 1.451 114 Y CB -0.086 38.349 38.460 -0.043 0.000 1.342 114 Y HN 0.524 nan 8.280 nan 0.000 0.600 115 G N -0.911 107.896 108.800 0.012 0.000 2.531 115 G HA2 0.483 4.439 3.960 -0.006 0.000 0.281 115 G HA3 0.483 4.439 3.960 -0.006 0.000 0.281 115 G C 0.313 175.274 174.900 0.101 0.000 1.382 115 G CA -0.896 44.182 45.100 -0.036 0.000 1.045 115 G HN 1.709 nan 8.290 nan 0.000 0.533 116 G N -2.968 105.788 108.800 -0.073 0.000 2.207 116 G HA2 0.410 4.366 3.960 -0.006 0.000 0.193 116 G HA3 0.410 4.366 3.960 -0.006 0.000 0.193 116 G C 1.026 175.858 174.900 -0.113 0.000 1.050 116 G CA 0.733 45.802 45.100 -0.052 0.000 0.780 116 G HN 2.337 nan 8.290 nan 0.000 0.504 117 G N -0.393 108.241 108.800 -0.276 0.000 2.168 117 G HA2 -0.140 3.816 3.960 -0.006 0.000 0.257 117 G HA3 -0.140 3.816 3.960 -0.006 0.000 0.257 117 G C 0.936 175.835 174.900 -0.001 0.000 0.997 117 G CA 0.744 45.700 45.100 -0.240 0.000 0.708 117 G HN 1.750 nan 8.290 nan 0.000 0.520 118 F N -2.469 117.497 119.950 0.026 0.000 2.987 118 F HA -0.299 4.224 4.527 -0.007 0.000 0.309 118 F C 1.823 177.700 175.800 0.129 0.000 0.724 118 F CA 2.058 60.087 58.000 0.049 0.000 1.079 118 F CB -1.502 37.297 39.000 -0.334 0.000 1.432 118 F HN 0.453 nan 8.300 nan 0.000 0.351 119 Q N -0.648 119.278 119.800 0.210 0.000 2.353 119 Q HA 0.268 4.604 4.340 -0.006 0.000 0.240 119 Q C 1.209 177.289 176.000 0.132 0.000 0.868 119 Q CA 1.340 57.254 55.803 0.185 0.000 0.944 119 Q CB 0.767 29.579 28.738 0.124 0.000 1.104 119 Q HN 0.585 nan 8.270 nan 0.000 0.531 120 T N -2.898 111.717 114.554 0.101 0.000 2.838 120 T HA 0.793 5.139 4.350 -0.006 0.000 0.292 120 T C 0.089 174.814 174.700 0.041 0.000 1.113 120 T CA -0.302 61.831 62.100 0.054 0.000 1.008 120 T CB 2.508 71.394 68.868 0.031 0.000 1.259 120 T HN 0.330 nan 8.240 nan 0.000 0.520 121 G N -0.661 108.078 108.800 -0.101 0.000 2.381 121 G HA2 0.418 4.374 3.960 -0.006 0.000 0.672 121 G HA3 0.418 4.374 3.960 -0.006 0.000 0.672 121 G C -0.641 173.729 174.900 -0.882 0.000 1.324 121 G CA -0.079 44.836 45.100 -0.308 0.000 0.975 121 G HN 1.593 nan 8.290 nan 0.000 0.593 122 T N -1.816 112.116 114.554 -1.036 0.000 2.942 122 T HA 0.625 4.971 4.350 -0.006 0.000 0.327 122 T C 1.433 175.891 174.700 -0.403 0.000 1.360 122 T CA 1.008 62.568 62.100 -0.901 0.000 1.055 122 T CB 1.189 69.852 68.868 -0.342 0.000 1.261 122 T HN 2.161 nan 8.240 nan 0.000 0.485 123 S N 1.575 117.310 115.700 0.058 0.000 2.547 123 S HA -0.018 4.448 4.470 -0.006 0.000 0.235 123 S C 1.584 176.330 174.600 0.243 0.000 0.980 123 S CA 1.127 59.602 58.200 0.457 0.000 0.941 123 S CB -0.444 63.087 63.200 0.552 0.000 0.763 123 S HN 0.864 nan 8.310 nan 0.000 0.532 124 S N 0.744 116.356 115.700 -0.146 0.000 2.577 124 S HA 0.387 4.853 4.470 -0.006 0.000 0.219 124 S C 0.465 174.694 174.600 -0.619 0.000 0.962 124 S CA -0.764 56.982 58.200 -0.757 0.000 0.921 124 S CB -0.616 61.825 63.200 -1.264 0.000 0.789 124 S HN 0.496 nan 8.310 nan 0.000 0.497 125 L N 1.896 122.871 121.223 -0.414 0.000 2.483 125 L HA 0.135 4.471 4.340 -0.006 0.000 0.275 125 L C 2.182 178.781 176.870 -0.451 0.000 1.220 125 L CA -0.075 54.447 54.840 -0.531 0.000 0.833 125 L CB 0.086 41.624 42.059 -0.867 0.000 1.102 125 L HN 0.396 nan 8.230 nan 0.000 0.490 126 H N 2.018 120.827 119.070 -0.435 0.000 2.387 126 H HA -0.115 4.437 4.556 -0.006 0.000 0.299 126 H C 1.676 176.792 175.328 -0.353 0.000 1.090 126 H CA 1.914 57.794 56.048 -0.279 0.000 1.332 126 H CB 0.501 30.136 29.762 -0.211 0.000 1.386 126 H HN 0.587 nan 8.280 nan 0.000 0.516 127 V N -1.140 118.344 119.914 -0.717 0.000 3.217 127 V HA -0.104 4.012 4.120 -0.006 0.000 0.264 127 V C 0.746 176.302 176.094 -0.896 0.000 1.135 127 V CA 0.709 62.559 62.300 -0.750 0.000 1.142 127 V CB -1.001 30.414 31.823 -0.679 0.000 0.754 127 V HN 0.253 nan 8.190 nan 0.000 0.484 128 Y N 0.585 120.299 120.300 -0.977 0.000 2.683 128 Y HA 0.488 5.034 4.550 -0.006 0.000 0.297 128 Y C 0.569 175.800 175.900 -1.115 0.000 1.147 128 Y CA -2.013 55.113 58.100 -1.624 0.000 1.274 128 Y CB -0.806 37.120 38.460 -0.891 0.000 1.143 128 Y HN 0.269 nan 8.280 nan 0.000 0.527 129 D N 0.561 120.562 120.400 -0.665 0.000 2.347 129 D HA 0.203 4.839 4.640 -0.006 0.000 0.235 129 D C 1.162 177.025 176.300 -0.728 0.000 1.149 129 D CA -0.129 53.584 54.000 -0.477 0.000 0.850 129 D CB 1.297 41.972 40.800 -0.207 0.000 1.061 129 D HN 0.413 nan 8.370 nan 0.000 0.487 130 G N 3.838 111.728 108.800 -1.517 0.000 3.332 130 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.242 130 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.242 130 G C 1.176 175.450 174.900 -1.043 0.000 1.276 130 G CA -0.115 44.405 45.100 -0.966 0.000 0.988 130 G HN 0.566 nan 8.290 nan 0.000 0.517 131 K N -0.736 118.954 120.400 -1.184 0.000 2.314 131 K HA 0.128 4.445 4.320 -0.006 0.000 0.198 131 K C 1.308 177.575 176.600 -0.556 0.000 1.045 131 K CA 0.132 55.927 56.287 -0.821 0.000 0.988 131 K CB -0.211 31.885 32.500 -0.673 0.000 0.783 131 K HN 0.191 nan 8.250 nan 0.000 0.484 132 F N 2.163 121.964 119.950 -0.248 0.000 2.163 132 F HA 0.055 4.579 4.527 -0.007 0.000 0.297 132 F C 2.142 177.917 175.800 -0.042 0.000 1.094 132 F CA 0.639 58.552 58.000 -0.144 0.000 1.290 132 F CB -0.663 38.295 39.000 -0.069 0.000 1.017 132 F HN -0.157 nan 8.300 nan 0.000 0.483 133 L N -0.242 121.036 121.223 0.092 0.000 2.083 133 L HA -0.215 4.121 4.340 -0.006 0.000 0.209 133 L C 2.672 179.571 176.870 0.048 0.000 1.083 133 L CA 1.234 56.098 54.840 0.040 0.000 0.752 133 L CB -0.939 41.101 42.059 -0.032 0.000 0.899 133 L HN 0.175 nan 8.230 nan 0.000 0.433 134 A N 0.069 122.907 122.820 0.030 0.000 1.854 134 A HA -0.217 4.099 4.320 -0.006 0.000 0.214 134 A C 2.330 179.966 177.584 0.086 0.000 1.192 134 A CA 1.626 53.712 52.037 0.081 0.000 0.611 134 A CB -0.462 18.619 19.000 0.134 0.000 0.832 134 A HN 0.298 nan 8.150 nan 0.000 0.442 135 R N -0.176 120.365 120.500 0.068 0.000 2.080 135 R HA -0.094 4.242 4.340 -0.006 0.000 0.236 135 R C 1.727 178.121 176.300 0.156 0.000 1.137 135 R CA 2.405 58.567 56.100 0.103 0.000 0.943 135 R CB -0.964 29.373 30.300 0.063 0.000 0.846 135 R HN 0.234 nan 8.270 nan 0.000 0.431 136 V N 0.416 120.440 119.914 0.184 0.000 2.649 136 V HA -0.005 4.111 4.120 -0.006 0.000 0.248 136 V C 1.359 177.519 176.094 0.110 0.000 1.054 136 V CA 1.674 64.083 62.300 0.180 0.000 1.073 136 V CB -0.202 31.745 31.823 0.206 0.000 0.699 136 V HN 0.341 nan 8.190 nan 0.000 0.463 137 E N -0.765 119.488 120.200 0.088 0.000 2.601 137 E HA 0.194 4.540 4.350 -0.006 0.000 0.219 137 E C 0.183 176.817 176.600 0.057 0.000 0.964 137 E CA -0.212 56.225 56.400 0.061 0.000 1.050 137 E CB 0.576 30.297 29.700 0.037 0.000 1.068 137 E HN 0.380 nan 8.360 nan 0.000 0.496 138 R N 0.113 120.656 120.500 0.073 0.000 3.641 138 R HA -0.137 4.199 4.340 -0.006 0.000 0.286 138 R C 0.609 176.947 176.300 0.064 0.000 1.153 138 R CA 0.823 56.969 56.100 0.076 0.000 0.775 138 R CB -3.115 27.229 30.300 0.073 0.000 1.215 138 R HN 0.149 nan 8.270 nan 0.000 0.474 139 V N -2.197 117.749 119.914 0.053 0.000 3.134 139 V HA 0.592 4.708 4.120 -0.006 0.000 0.313 139 V C 1.338 177.492 176.094 0.100 0.000 1.069 139 V CA -1.038 61.290 62.300 0.047 0.000 1.048 139 V CB 1.839 33.664 31.823 0.004 0.000 1.119 139 V HN 0.134 nan 8.190 nan 0.000 0.461 140 I N 1.419 122.060 120.570 0.118 0.000 2.396 140 I HA 0.399 4.565 4.170 -0.006 0.000 0.292 140 I C -0.521 175.725 176.117 0.214 0.000 0.999 140 I CA -0.484 60.924 61.300 0.180 0.000 1.310 140 I CB 1.700 39.796 38.000 0.161 0.000 1.404 140 I HN 0.423 nan 8.210 nan 0.000 0.496 141 V N 7.232 127.347 119.914 0.334 0.000 2.459 141 V HA 0.445 4.561 4.120 -0.006 0.000 0.295 141 V C -0.063 176.351 176.094 0.534 0.000 1.029 141 V CA -0.623 61.935 62.300 0.430 0.000 0.874 141 V CB 1.898 33.960 31.823 0.399 0.000 0.985 141 V HN 0.396 nan 8.190 nan 0.000 0.438 142 V N 3.769 123.953 119.914 0.450 0.000 2.680 142 V HA 0.826 4.942 4.120 -0.006 0.000 0.309 142 V C -0.077 176.272 176.094 0.425 0.000 1.052 142 V CA -0.320 62.183 62.300 0.338 0.000 0.908 142 V CB 2.217 34.151 31.823 0.185 0.000 1.001 142 V HN 1.045 nan 8.190 nan 0.000 0.431 143 S N 4.888 120.814 115.700 0.377 0.000 2.588 143 S HA 0.930 5.396 4.470 -0.006 0.000 0.275 143 S C -0.952 173.782 174.600 0.224 0.000 1.130 143 S CA -0.798 57.636 58.200 0.389 0.000 0.855 143 S CB 2.506 66.077 63.200 0.619 0.000 1.116 143 S HN 1.015 nan 8.310 nan 0.000 0.472 144 M N 1.358 121.090 119.600 0.220 0.000 2.484 144 M HA 0.610 5.086 4.480 -0.006 0.000 0.289 144 M C -2.243 174.286 176.300 0.381 0.000 1.206 144 M CA -0.503 54.907 55.300 0.184 0.000 0.892 144 M CB 1.551 34.107 32.600 -0.074 0.000 1.712 144 M HN 0.603 nan 8.290 nan 0.000 0.462 145 N N 3.069 122.033 118.700 0.439 0.000 2.518 145 N HA 0.681 5.417 4.740 -0.006 0.000 0.283 145 N C -1.369 174.392 175.510 0.418 0.000 1.119 145 N CA 0.152 53.474 53.050 0.454 0.000 0.983 145 N CB 0.690 39.373 38.487 0.327 0.000 1.139 145 N HN 0.729 nan 8.380 nan 0.000 0.465 146 Y N -2.005 118.485 120.300 0.317 0.000 2.588 146 Y HA 0.559 5.105 4.550 -0.006 0.000 0.343 146 Y C -0.160 175.867 175.900 0.213 0.000 1.065 146 Y CA -1.372 56.847 58.100 0.199 0.000 1.038 146 Y CB 0.939 39.451 38.460 0.087 0.000 1.297 146 Y HN 0.184 nan 8.280 nan 0.000 0.467 147 R N 1.716 122.328 120.500 0.187 0.000 2.537 147 R HA 0.496 4.832 4.340 -0.006 0.000 0.280 147 R C -0.402 176.036 176.300 0.229 0.000 1.058 147 R CA -0.136 56.029 56.100 0.108 0.000 1.057 147 R CB 0.810 31.128 30.300 0.029 0.000 0.973 147 R HN 0.706 nan 8.270 nan 0.000 0.438 148 V N -0.291 119.756 119.914 0.222 0.000 3.155 148 V HA 0.891 5.007 4.120 -0.006 0.000 0.313 148 V C 0.635 176.929 176.094 0.334 0.000 1.162 148 V CA -0.209 62.335 62.300 0.407 0.000 1.048 148 V CB 1.237 33.213 31.823 0.255 0.000 1.092 148 V HN 0.979 nan 8.190 nan 0.000 0.447 149 G N 0.428 109.459 108.800 0.384 0.000 2.601 149 G HA2 0.069 4.025 3.960 -0.006 0.000 0.261 149 G HA3 0.069 4.025 3.960 -0.006 0.000 0.261 149 G C 0.971 175.983 174.900 0.187 0.000 1.289 149 G CA 0.877 46.142 45.100 0.276 0.000 0.920 149 G HN 2.227 nan 8.290 nan 0.000 0.571 150 A N -1.046 121.631 122.820 -0.239 0.000 1.933 150 A HA 0.126 4.442 4.320 -0.006 0.000 0.218 150 A C 2.730 180.311 177.584 -0.004 0.000 1.175 150 A CA 2.341 54.016 52.037 -0.603 0.000 0.628 150 A CB -0.409 18.004 19.000 -0.979 0.000 0.814 150 A HN 1.103 nan 8.150 nan 0.000 0.444 151 L N -0.953 120.306 121.223 0.059 0.000 2.127 151 L HA -0.171 4.165 4.340 -0.006 0.000 0.211 151 L C 2.613 179.523 176.870 0.067 0.000 1.089 151 L CA 1.231 56.104 54.840 0.054 0.000 0.757 151 L CB -0.440 41.575 42.059 -0.072 0.000 0.899 151 L HN 0.516 nan 8.230 nan 0.000 0.434 152 G N -1.922 106.921 108.800 0.072 0.000 2.656 152 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.211 152 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.211 152 G C 0.920 175.580 174.900 -0.400 0.000 1.137 152 G CA -0.019 45.002 45.100 -0.133 0.000 0.802 152 G HN 0.302 nan 8.290 nan 0.000 0.527 153 F N -0.260 119.779 119.950 0.149 0.000 2.781 153 F HA 0.450 4.973 4.527 -0.006 0.000 0.322 153 F C 0.526 176.437 175.800 0.186 0.000 1.108 153 F CA -0.912 57.172 58.000 0.141 0.000 1.179 153 F CB 0.493 39.566 39.000 0.122 0.000 1.072 153 F HN -0.105 nan 8.300 nan 0.000 0.545 154 L N 2.092 123.457 121.223 0.236 0.000 2.578 154 L HA 0.357 4.693 4.340 -0.006 0.000 0.279 154 L C 0.146 177.072 176.870 0.093 0.000 1.227 154 L CA 0.205 55.127 54.840 0.136 0.000 0.900 154 L CB 0.354 42.269 42.059 -0.241 0.000 1.144 154 L HN 0.150 nan 8.230 nan 0.000 0.496 155 A N 5.970 128.860 122.820 0.116 0.000 2.356 155 A HA 0.717 5.033 4.320 -0.006 0.000 0.310 155 A C -1.369 176.225 177.584 0.016 0.000 1.075 155 A CA -0.518 51.556 52.037 0.062 0.000 0.746 155 A CB 1.342 20.393 19.000 0.085 0.000 1.221 155 A HN 0.540 nan 8.150 nan 0.000 0.443 156 L N 3.926 125.145 121.223 -0.006 0.000 2.492 156 L HA 0.428 4.764 4.340 -0.006 0.000 0.258 156 L C -2.615 174.256 176.870 0.002 0.000 1.028 156 L CA -1.957 52.875 54.840 -0.013 0.000 0.900 156 L CB 1.355 43.390 42.059 -0.040 0.000 1.191 156 L HN 0.360 nan 8.230 nan 0.000 0.459 157 P HA 0.274 nan 4.420 nan 0.000 0.260 157 P C 0.859 178.170 177.300 0.018 0.000 1.185 157 P CA 1.070 64.184 63.100 0.023 0.000 0.763 157 P CB 0.648 32.363 31.700 0.025 0.000 0.776 158 G N 2.305 111.118 108.800 0.021 0.000 2.213 158 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.236 158 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.236 158 G C 0.261 175.165 174.900 0.007 0.000 0.991 158 G CA -0.247 44.861 45.100 0.015 0.000 0.629 158 G HN 0.672 nan 8.290 nan 0.000 0.517 159 N N 1.090 119.793 118.700 0.005 0.000 2.476 159 N HA 0.521 5.257 4.740 -0.006 0.000 0.257 159 N C -1.293 174.216 175.510 -0.002 0.000 0.970 159 N CA -2.170 50.879 53.050 -0.001 0.000 0.938 159 N CB 2.165 40.649 38.487 -0.005 0.000 1.144 159 N HN 0.023 nan 8.380 nan 0.000 0.500 160 P HA -0.022 nan 4.420 nan 0.000 0.234 160 P C 0.420 177.721 177.300 0.002 0.000 1.167 160 P CA 0.824 63.916 63.100 -0.013 0.000 0.763 160 P CB 0.539 32.225 31.700 -0.023 0.000 0.835 161 E N -0.192 120.015 120.200 0.012 0.000 2.299 161 E HA 0.124 4.470 4.350 -0.006 0.000 0.193 161 E C 0.927 177.562 176.600 0.057 0.000 0.998 161 E CA 0.508 56.930 56.400 0.037 0.000 0.851 161 E CB 0.096 29.813 29.700 0.029 0.000 0.795 161 E HN 0.185 nan 8.360 nan 0.000 0.492 162 A N 1.460 124.287 122.820 0.011 0.000 3.399 162 A HA 0.282 4.598 4.320 -0.006 0.000 0.262 162 A C -2.187 175.396 177.584 -0.001 0.000 1.145 162 A CA -0.799 51.229 52.037 -0.015 0.000 0.916 162 A CB 0.674 19.567 19.000 -0.177 0.000 1.360 162 A HN -0.128 nan 8.150 nan 0.000 0.628 163 P HA 0.209 nan 4.420 nan 0.000 0.227 163 P C 0.868 178.208 177.300 0.067 0.000 1.161 163 P CA 1.714 64.835 63.100 0.036 0.000 0.788 163 P CB 0.360 32.075 31.700 0.026 0.000 0.822 164 G N 0.171 109.019 108.800 0.079 0.000 2.539 164 G HA2 -0.074 3.882 3.960 -0.006 0.000 0.686 164 G HA3 -0.074 3.882 3.960 -0.006 0.000 0.686 164 G C -0.435 174.530 174.900 0.107 0.000 1.258 164 G CA -0.353 44.813 45.100 0.110 0.000 0.846 164 G HN 0.042 nan 8.290 nan 0.000 0.647 165 N N -1.450 117.301 118.700 0.086 0.000 2.741 165 N HA -0.214 4.522 4.740 -0.006 0.000 0.251 165 N C 1.552 176.919 175.510 -0.239 0.000 1.112 165 N CA 1.972 54.974 53.050 -0.081 0.000 0.750 165 N CB -1.117 37.309 38.487 -0.101 0.000 1.119 165 N HN 0.694 nan 8.380 nan 0.000 0.561 166 M N -0.764 118.673 119.600 -0.271 0.000 2.159 166 M HA 0.039 4.515 4.480 -0.006 0.000 0.263 166 M C 2.369 178.534 176.300 -0.226 0.000 1.063 166 M CA 2.100 57.338 55.300 -0.104 0.000 1.110 166 M CB -0.412 32.139 32.600 -0.082 0.000 1.374 166 M HN 0.312 nan 8.290 nan 0.000 0.411 167 G N -0.433 107.956 108.800 -0.686 0.000 2.448 167 G HA2 -0.067 3.889 3.960 -0.006 0.000 0.218 167 G HA3 -0.067 3.889 3.960 -0.006 0.000 0.218 167 G C 1.589 176.311 174.900 -0.295 0.000 1.135 167 G CA 0.420 45.272 45.100 -0.413 0.000 0.784 167 G HN 0.383 nan 8.290 nan 0.000 0.543 168 L N -0.745 120.186 121.223 -0.487 0.000 2.056 168 L HA 0.059 4.396 4.340 -0.006 0.000 0.207 168 L C 2.591 179.116 176.870 -0.575 0.000 1.078 168 L CA 0.752 55.179 54.840 -0.688 0.000 0.749 168 L CB -0.401 40.831 42.059 -1.379 0.000 0.901 168 L HN 0.155 nan 8.230 nan 0.000 0.433 169 F N 0.351 120.151 119.950 -0.251 0.000 2.202 169 F HA -0.244 4.279 4.527 -0.006 0.000 0.301 169 F C 2.244 178.082 175.800 0.064 0.000 1.082 169 F CA 1.030 59.023 58.000 -0.013 0.000 1.313 169 F CB -0.318 38.682 39.000 -0.000 0.000 1.024 169 F HN 0.170 nan 8.300 nan 0.000 0.495 170 D N 0.011 120.519 120.400 0.181 0.000 2.084 170 D HA -0.173 4.463 4.640 -0.006 0.000 0.196 170 D C 2.161 178.610 176.300 0.248 0.000 0.985 170 D CA 1.230 55.408 54.000 0.296 0.000 0.826 170 D CB -0.678 40.309 40.800 0.310 0.000 0.978 170 D HN 0.353 nan 8.370 nan 0.000 0.456 171 Q N 0.377 120.219 119.800 0.069 0.000 2.152 171 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 171 Q C 2.203 178.211 176.000 0.013 0.000 0.985 171 Q CA 1.270 57.049 55.803 -0.041 0.000 0.863 171 Q CB -0.149 28.532 28.738 -0.094 0.000 0.904 171 Q HN 0.383 nan 8.270 nan 0.000 0.422 172 Q N 0.269 120.176 119.800 0.178 0.000 2.079 172 Q HA -0.168 4.169 4.340 -0.006 0.000 0.200 172 Q C 2.052 178.160 176.000 0.181 0.000 0.974 172 Q CA 0.887 56.832 55.803 0.238 0.000 0.840 172 Q CB 0.007 28.962 28.738 0.362 0.000 0.898 172 Q HN 0.322 nan 8.270 nan 0.000 0.430 173 L N 0.532 121.892 121.223 0.228 0.000 2.093 173 L HA -0.044 4.292 4.340 -0.006 0.000 0.208 173 L C 2.135 179.095 176.870 0.149 0.000 1.085 173 L CA 2.085 57.075 54.840 0.249 0.000 0.755 173 L CB -0.895 41.372 42.059 0.347 0.000 0.904 173 L HN 0.215 nan 8.230 nan 0.000 0.435 174 A N -0.282 122.454 122.820 -0.139 0.000 1.908 174 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 174 A C 2.230 179.769 177.584 -0.074 0.000 1.181 174 A CA 2.039 53.820 52.037 -0.428 0.000 0.627 174 A CB -0.897 17.565 19.000 -0.896 0.000 0.818 174 A HN 0.523 nan 8.150 nan 0.000 0.445 175 L N -1.272 119.925 121.223 -0.044 0.000 2.042 175 L HA -0.278 4.059 4.340 -0.006 0.000 0.210 175 L C 2.844 179.773 176.870 0.099 0.000 1.076 175 L CA 1.823 56.671 54.840 0.013 0.000 0.749 175 L CB -0.910 41.126 42.059 -0.039 0.000 0.893 175 L HN 0.468 nan 8.230 nan 0.000 0.432 176 Q N -0.691 119.182 119.800 0.122 0.000 2.112 176 Q HA -0.289 4.047 4.340 -0.006 0.000 0.206 176 Q C 2.063 178.147 176.000 0.139 0.000 0.987 176 Q CA 2.445 58.327 55.803 0.132 0.000 0.858 176 Q CB -0.317 28.511 28.738 0.150 0.000 0.905 176 Q HN 0.566 nan 8.270 nan 0.000 0.420 177 W N -0.291 121.010 121.300 0.002 0.000 2.358 177 W HA -0.201 4.455 4.660 -0.007 0.000 0.303 177 W C 1.764 178.273 176.519 -0.016 0.000 1.208 177 W CA 1.239 58.585 57.345 0.002 0.000 1.274 177 W CB -0.091 29.362 29.460 -0.011 0.000 1.138 177 W HN -0.115 nan 8.180 nan 0.000 0.515 178 V N 1.003 121.109 119.914 0.319 0.000 2.343 178 V HA -0.337 3.779 4.120 -0.006 0.000 0.247 178 V C 2.555 178.635 176.094 -0.022 0.000 1.051 178 V CA 1.996 64.388 62.300 0.153 0.000 1.036 178 V CB -1.027 30.910 31.823 0.190 0.000 0.654 178 V HN 0.199 nan 8.190 nan 0.000 0.451 179 Q N 0.420 120.226 119.800 0.009 0.000 2.030 179 Q HA -0.222 4.114 4.340 -0.006 0.000 0.204 179 Q C 2.279 178.232 176.000 -0.078 0.000 0.986 179 Q CA 1.782 57.579 55.803 -0.010 0.000 0.843 179 Q CB -0.391 28.363 28.738 0.027 0.000 0.904 179 Q HN 0.630 nan 8.270 nan 0.000 0.420 180 K N -0.020 120.297 120.400 -0.137 0.000 2.217 180 K HA -0.005 4.311 4.320 -0.006 0.000 0.202 180 K C 1.518 177.935 176.600 -0.306 0.000 1.051 180 K CA 0.871 57.039 56.287 -0.197 0.000 0.952 180 K CB 0.185 32.566 32.500 -0.198 0.000 0.736 180 K HN 0.154 nan 8.250 nan 0.000 0.453 181 N N -0.095 118.309 118.700 -0.494 0.000 2.257 181 N HA 0.036 4.772 4.740 -0.006 0.000 0.200 181 N C 1.311 176.663 175.510 -0.263 0.000 1.163 181 N CA 0.216 52.910 53.050 -0.594 0.000 0.891 181 N CB 0.474 38.097 38.487 -1.440 0.000 1.067 181 N HN 0.005 nan 8.380 nan 0.000 0.497 182 I N 2.046 122.495 120.570 -0.201 0.000 2.676 182 I HA -0.021 4.145 4.170 -0.006 0.000 0.259 182 I C 2.122 178.312 176.117 0.122 0.000 1.194 182 I CA 0.380 61.696 61.300 0.028 0.000 1.473 182 I CB -0.108 37.900 38.000 0.014 0.000 1.096 182 I HN 0.015 nan 8.210 nan 0.000 0.443 183 A N 0.491 123.330 122.820 0.031 0.000 1.908 183 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 183 A C 2.547 180.142 177.584 0.019 0.000 1.181 183 A CA 1.715 53.767 52.037 0.025 0.000 0.627 183 A CB -1.244 17.749 19.000 -0.013 0.000 0.818 183 A HN 0.460 nan 8.150 nan 0.000 0.445 184 A N -1.293 121.510 122.820 -0.029 0.000 2.009 184 A HA -0.157 4.159 4.320 -0.006 0.000 0.222 184 A C 1.698 179.107 177.584 -0.291 0.000 1.175 184 A CA 1.849 53.776 52.037 -0.184 0.000 0.651 184 A CB -0.784 18.027 19.000 -0.314 0.000 0.815 184 A HN 0.539 nan 8.150 nan 0.000 0.459 185 F N -1.428 118.472 119.950 -0.082 0.000 2.727 185 F HA 0.387 4.910 4.527 -0.006 0.000 0.302 185 F C 1.775 177.579 175.800 0.007 0.000 1.097 185 F CA 0.570 58.537 58.000 -0.056 0.000 1.330 185 F CB 0.214 39.166 39.000 -0.080 0.000 1.084 185 F HN 0.368 nan 8.300 nan 0.000 0.578 186 G N 0.163 109.043 108.800 0.133 0.000 2.144 186 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.218 186 G HA3 -0.123 3.833 3.960 -0.006 0.000 0.218 186 G C 0.467 175.431 174.900 0.107 0.000 0.988 186 G CA -0.306 44.857 45.100 0.104 0.000 0.659 186 G HN 0.715 nan 8.290 nan 0.000 0.522 187 G N -0.604 108.268 108.800 0.119 0.000 2.410 187 G HA2 0.516 4.472 3.960 -0.006 0.000 0.330 187 G HA3 0.516 4.472 3.960 -0.006 0.000 0.330 187 G C -0.463 174.473 174.900 0.061 0.000 1.142 187 G CA -0.397 44.762 45.100 0.098 0.000 0.902 187 G HN 0.365 nan 8.290 nan 0.000 0.491 188 N N 1.569 120.297 118.700 0.046 0.000 2.527 188 N HA 0.297 5.033 4.740 -0.006 0.000 0.236 188 N C -1.265 174.262 175.510 0.028 0.000 0.999 188 N CA -2.490 50.578 53.050 0.030 0.000 0.935 188 N CB 2.042 40.541 38.487 0.020 0.000 1.132 188 N HN 0.080 nan 8.380 nan 0.000 0.511 189 P HA -0.123 nan 4.420 nan 0.000 0.223 189 P C 0.296 177.613 177.300 0.028 0.000 1.144 189 P CA 1.218 64.334 63.100 0.026 0.000 0.783 189 P CB 0.410 32.116 31.700 0.009 0.000 0.771 190 K N -0.925 119.484 120.400 0.016 0.000 2.404 190 K HA 0.155 4.471 4.320 -0.006 0.000 0.194 190 K C 0.575 177.175 176.600 -0.000 0.000 1.023 190 K CA 0.123 56.414 56.287 0.007 0.000 1.094 190 K CB 0.274 32.775 32.500 0.002 0.000 0.841 190 K HN -0.081 nan 8.250 nan 0.000 0.523 191 S N 1.147 116.849 115.700 0.004 0.000 2.279 191 S HA 0.289 4.755 4.470 -0.006 0.000 0.176 191 S C -1.188 173.415 174.600 0.005 0.000 1.554 191 S CA -0.596 57.595 58.200 -0.015 0.000 1.242 191 S CB 0.478 63.657 63.200 -0.035 0.000 1.163 191 S HN -0.127 nan 8.310 nan 0.000 0.449 192 V N 3.737 123.677 119.914 0.042 0.000 2.487 192 V HA 0.583 4.699 4.120 -0.006 0.000 0.298 192 V C -0.016 176.154 176.094 0.125 0.000 1.028 192 V CA -0.501 61.851 62.300 0.088 0.000 0.860 192 V CB 2.104 34.009 31.823 0.137 0.000 0.991 192 V HN 0.699 nan 8.190 nan 0.000 0.427 193 T N 6.204 120.817 114.554 0.099 0.000 2.792 193 T HA 0.612 4.959 4.350 -0.006 0.000 0.280 193 T C -0.316 174.490 174.700 0.176 0.000 0.990 193 T CA -0.352 61.831 62.100 0.138 0.000 0.960 193 T CB 0.995 69.887 68.868 0.041 0.000 0.939 193 T HN 0.349 nan 8.240 nan 0.000 0.439 194 L N 4.687 126.015 121.223 0.175 0.000 2.350 194 L HA 0.704 5.040 4.340 -0.006 0.000 0.275 194 L C -0.450 176.591 176.870 0.284 0.000 1.099 194 L CA -0.820 54.079 54.840 0.099 0.000 0.808 194 L CB 0.423 42.337 42.059 -0.243 0.000 1.149 194 L HN 0.631 nan 8.230 nan 0.000 0.442 195 F N 0.318 120.287 119.950 0.032 0.000 2.613 195 F HA 0.957 5.481 4.527 -0.006 0.000 0.310 195 F C -0.368 175.365 175.800 -0.111 0.000 1.085 195 F CA -1.486 56.571 58.000 0.095 0.000 0.945 195 F CB 1.600 40.778 39.000 0.297 0.000 1.298 195 F HN 0.498 nan 8.300 nan 0.000 0.455 196 G N 1.144 109.737 108.800 -0.345 0.000 2.547 196 G HA2 0.470 4.426 3.960 -0.006 0.000 0.291 196 G HA3 0.470 4.426 3.960 -0.006 0.000 0.291 196 G C -2.605 171.980 174.900 -0.525 0.000 1.471 196 G CA -0.805 43.647 45.100 -1.080 0.000 0.798 196 G HN 0.877 nan 8.290 nan 0.000 0.504 197 E N 0.538 120.407 120.200 -0.552 0.000 2.222 197 E HA 0.645 4.991 4.350 -0.006 0.000 0.267 197 E C 0.652 177.177 176.600 -0.124 0.000 0.884 197 E CA 0.362 56.695 56.400 -0.112 0.000 0.764 197 E CB 2.034 31.832 29.700 0.163 0.000 1.169 197 E HN 0.979 nan 8.360 nan 0.000 0.413 198 S N 3.085 118.792 115.700 0.011 0.000 4.140 198 S HA -0.381 4.085 4.470 -0.006 0.000 0.618 198 S C 1.403 176.037 174.600 0.056 0.000 1.896 198 S CA 1.923 60.197 58.200 0.123 0.000 4.240 198 S CB -1.626 61.601 63.200 0.046 0.000 0.208 198 S HN 0.954 nan 8.310 nan 0.000 0.487 199 A N 1.082 123.755 122.820 -0.245 0.000 2.067 199 A HA 0.249 4.565 4.320 -0.006 0.000 0.219 199 A C 2.369 179.663 177.584 -0.483 0.000 1.158 199 A CA 2.153 53.885 52.037 -0.507 0.000 0.661 199 A CB -1.384 16.908 19.000 -1.180 0.000 0.801 199 A HN 1.546 nan 8.150 nan 0.000 0.452 200 G N -0.734 107.850 108.800 -0.360 0.000 2.421 200 G HA2 0.105 4.061 3.960 -0.006 0.000 0.217 200 G HA3 0.105 4.061 3.960 -0.006 0.000 0.217 200 G C 1.606 176.315 174.900 -0.320 0.000 1.143 200 G CA 1.109 45.953 45.100 -0.427 0.000 0.784 200 G HN 0.693 nan 8.290 nan 0.000 0.541 201 A N 1.162 123.860 122.820 -0.203 0.000 1.898 201 A HA 0.432 4.748 4.320 -0.006 0.000 0.214 201 A C 2.790 180.317 177.584 -0.095 0.000 1.183 201 A CA 1.807 53.765 52.037 -0.131 0.000 0.622 201 A CB -0.728 18.234 19.000 -0.064 0.000 0.824 201 A HN 0.652 nan 8.150 nan 0.000 0.444 202 A N -0.246 122.573 122.820 -0.002 0.000 1.908 202 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 202 A C 2.432 180.090 177.584 0.125 0.000 1.181 202 A CA 2.200 54.264 52.037 0.045 0.000 0.627 202 A CB -0.954 18.164 19.000 0.196 0.000 0.818 202 A HN 0.438 nan 8.150 nan 0.000 0.445 203 S N -0.600 115.167 115.700 0.113 0.000 2.359 203 S HA -0.159 4.307 4.470 -0.006 0.000 0.224 203 S C 1.901 176.574 174.600 0.122 0.000 1.035 203 S CA 1.524 59.779 58.200 0.093 0.000 1.018 203 S CB -0.531 62.636 63.200 -0.054 0.000 0.876 203 S HN 0.358 nan 8.310 nan 0.000 0.448 204 V N 2.217 122.145 119.914 0.023 0.000 2.343 204 V HA -0.175 3.942 4.120 -0.006 0.000 0.247 204 V C 2.694 178.844 176.094 0.093 0.000 1.051 204 V CA 1.986 64.294 62.300 0.014 0.000 1.036 204 V CB -0.971 30.803 31.823 -0.082 0.000 0.654 204 V HN 0.721 nan 8.190 nan 0.000 0.451 205 S N -0.236 115.485 115.700 0.036 0.000 2.402 205 S HA -0.109 4.358 4.470 -0.006 0.000 0.229 205 S C 1.937 176.752 174.600 0.358 0.000 1.021 205 S CA 1.371 59.641 58.200 0.116 0.000 0.974 205 S CB -0.547 62.508 63.200 -0.240 0.000 0.800 205 S HN 0.523 nan 8.310 nan 0.000 0.484 206 L N 0.588 121.971 121.223 0.266 0.000 2.156 206 L HA -0.009 4.327 4.340 -0.006 0.000 0.208 206 L C 2.849 179.801 176.870 0.137 0.000 1.095 206 L CA 1.163 56.102 54.840 0.166 0.000 0.770 206 L CB -0.699 41.471 42.059 0.185 0.000 0.914 206 L HN 0.408 nan 8.230 nan 0.000 0.439 207 H N -0.064 119.137 119.070 0.218 0.000 2.491 207 H HA -0.066 4.486 4.556 -0.007 0.000 0.290 207 H C 2.310 177.875 175.328 0.395 0.000 1.050 207 H CA 1.091 57.238 56.048 0.165 0.000 1.309 207 H CB 0.162 29.894 29.762 -0.051 0.000 1.392 207 H HN 0.349 nan 8.280 nan 0.000 0.554 208 L N 0.289 121.849 121.223 0.562 0.000 2.275 208 L HA -0.115 4.221 4.340 -0.006 0.000 0.215 208 L C 2.121 179.373 176.870 0.636 0.000 1.119 208 L CA 0.572 55.808 54.840 0.659 0.000 0.790 208 L CB -0.036 42.383 42.059 0.599 0.000 0.919 208 L HN 0.213 nan 8.230 nan 0.000 0.443 209 L N -1.905 119.562 121.223 0.407 0.000 2.554 209 L HA 0.085 4.421 4.340 -0.006 0.000 0.225 209 L C 1.112 177.962 176.870 -0.034 0.000 1.104 209 L CA -0.023 54.955 54.840 0.231 0.000 0.866 209 L CB 0.297 42.343 42.059 -0.022 0.000 1.047 209 L HN 0.030 nan 8.230 nan 0.000 0.468 210 S N 0.859 116.415 115.700 -0.241 0.000 2.430 210 S HA 0.219 4.686 4.470 -0.006 0.000 0.289 210 S C -1.169 172.931 174.600 -0.833 0.000 1.143 210 S CA -1.673 56.131 58.200 -0.660 0.000 1.067 210 S CB 1.021 63.410 63.200 -1.351 0.000 0.964 210 S HN -0.022 nan 8.310 nan 0.000 0.485 211 P HA -0.131 nan 4.420 nan 0.000 0.216 211 P C 1.500 178.578 177.300 -0.370 0.000 1.157 211 P CA 1.782 64.500 63.100 -0.637 0.000 0.880 211 P CB -0.308 31.213 31.700 -0.298 0.000 0.791 212 G N -0.645 108.014 108.800 -0.234 0.000 2.470 212 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.220 212 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.220 212 G C 1.606 176.530 174.900 0.040 0.000 1.121 212 G CA 0.721 45.796 45.100 -0.042 0.000 0.766 212 G HN 0.293 nan 8.290 nan 0.000 0.553 213 S N -0.238 115.481 115.700 0.031 0.000 2.503 213 S HA 0.074 4.540 4.470 -0.006 0.000 0.217 213 S C 1.916 176.790 174.600 0.456 0.000 0.999 213 S CA -0.095 58.284 58.200 0.299 0.000 0.914 213 S CB -0.179 63.295 63.200 0.456 0.000 0.782 213 S HN 0.428 nan 8.310 nan 0.000 0.520 214 H N 2.434 121.608 119.070 0.174 0.000 2.394 214 H HA -0.062 4.491 4.556 -0.006 0.000 0.297 214 H C 2.185 177.491 175.328 -0.038 0.000 1.113 214 H CA 1.489 57.560 56.048 0.038 0.000 1.277 214 H CB -0.532 29.226 29.762 -0.007 0.000 1.370 214 H HN 0.508 nan 8.280 nan 0.000 0.506 215 S N -0.327 115.468 115.700 0.158 0.000 2.582 215 S HA 0.191 4.657 4.470 -0.006 0.000 0.234 215 S C 1.207 175.874 174.600 0.112 0.000 0.961 215 S CA -0.311 57.935 58.200 0.078 0.000 0.953 215 S CB -0.245 62.993 63.200 0.062 0.000 0.800 215 S HN 0.246 nan 8.310 nan 0.000 0.471 216 L N 0.985 122.342 121.223 0.223 0.000 2.728 216 L HA 0.514 4.850 4.340 -0.006 0.000 0.238 216 L C -0.141 176.956 176.870 0.379 0.000 1.143 216 L CA -0.375 54.615 54.840 0.250 0.000 0.937 216 L CB -0.185 42.016 42.059 0.236 0.000 1.225 216 L HN 0.533 nan 8.230 nan 0.000 0.507 217 F N -4.508 115.472 119.950 0.050 0.000 2.817 217 F HA 0.515 5.039 4.527 -0.006 0.000 0.317 217 F C 0.294 176.116 175.800 0.036 0.000 1.168 217 F CA -0.945 57.077 58.000 0.036 0.000 0.911 217 F CB 0.689 39.709 39.000 0.033 0.000 1.337 217 F HN -0.328 nan 8.300 nan 0.000 0.464 218 T N -0.741 113.833 114.554 0.033 0.000 3.087 218 T HA 0.392 4.738 4.350 -0.006 0.000 0.237 218 T C 0.469 175.120 174.700 -0.081 0.000 0.990 218 T CA 0.364 62.406 62.100 -0.097 0.000 1.160 218 T CB 0.134 68.975 68.868 -0.044 0.000 0.923 218 T HN 0.483 nan 8.240 nan 0.000 0.442 219 R N -0.101 120.463 120.500 0.105 0.000 2.888 219 R HA 0.789 5.126 4.340 -0.006 0.000 0.264 219 R C -1.741 174.805 176.300 0.410 0.000 1.045 219 R CA -0.738 55.453 56.100 0.151 0.000 0.962 219 R CB 2.109 32.310 30.300 -0.165 0.000 1.210 219 R HN 0.310 nan 8.270 nan 0.000 0.479 220 A N 1.855 124.933 122.820 0.430 0.000 2.414 220 A HA 0.673 4.989 4.320 -0.006 0.000 0.306 220 A C -0.979 176.747 177.584 0.237 0.000 1.054 220 A CA -0.650 51.588 52.037 0.334 0.000 0.724 220 A CB 1.088 20.259 19.000 0.286 0.000 1.267 220 A HN 0.564 nan 8.150 nan 0.000 0.418 221 I N 2.158 122.808 120.570 0.134 0.000 2.436 221 I HA 0.354 4.521 4.170 -0.006 0.000 0.289 221 I C -1.399 174.735 176.117 0.029 0.000 1.010 221 I CA -0.697 60.582 61.300 -0.034 0.000 1.098 221 I CB 1.826 39.803 38.000 -0.039 0.000 1.266 221 I HN 0.374 nan 8.210 nan 0.000 0.434 222 L N 6.621 127.817 121.223 -0.045 0.000 2.324 222 L HA 0.376 4.712 4.340 -0.006 0.000 0.274 222 L C -0.311 176.568 176.870 0.015 0.000 1.012 222 L CA -0.262 54.541 54.840 -0.062 0.000 0.859 222 L CB 1.255 43.185 42.059 -0.214 0.000 1.224 222 L HN 0.506 nan 8.230 nan 0.000 0.429 223 Q N 1.858 121.733 119.800 0.126 0.000 2.360 223 Q HA 0.445 4.781 4.340 -0.006 0.000 0.254 223 Q C 0.109 176.171 176.000 0.104 0.000 0.975 223 Q CA -0.495 55.437 55.803 0.216 0.000 0.912 223 Q CB 1.039 29.986 28.738 0.349 0.000 1.212 223 Q HN 0.598 nan 8.270 nan 0.000 0.452 224 S N 1.308 117.052 115.700 0.072 0.000 3.524 224 S HA -0.132 4.334 4.470 -0.006 0.000 0.377 224 S C 0.026 174.841 174.600 0.359 0.000 0.949 224 S CA 0.470 58.771 58.200 0.168 0.000 1.264 224 S CB -1.241 61.996 63.200 0.061 0.000 0.918 224 S HN 1.030 nan 8.310 nan 0.000 0.517 225 G N -0.388 108.552 108.800 0.232 0.000 2.429 225 G HA2 0.605 4.561 3.960 -0.006 0.000 0.300 225 G HA3 0.605 4.561 3.960 -0.006 0.000 0.300 225 G C -1.005 173.834 174.900 -0.102 0.000 1.598 225 G CA 0.105 45.357 45.100 0.252 0.000 0.863 225 G HN 1.381 nan 8.290 nan 0.000 0.614 226 S N -0.588 114.934 115.700 -0.297 0.000 2.552 226 S HA 0.525 4.991 4.470 -0.006 0.000 0.272 226 S C 0.501 174.747 174.600 -0.590 0.000 1.150 226 S CA -0.242 57.599 58.200 -0.598 0.000 0.849 226 S CB 0.908 63.609 63.200 -0.831 0.000 1.113 226 S HN 1.929 nan 8.310 nan 0.000 0.458 227 F N 1.431 121.173 119.950 -0.346 0.000 2.494 227 F HA 0.036 4.559 4.527 -0.007 0.000 0.298 227 F C 1.555 177.184 175.800 -0.284 0.000 1.106 227 F CA 1.057 58.896 58.000 -0.269 0.000 1.452 227 F CB -0.585 38.347 39.000 -0.113 0.000 1.085 227 F HN 0.635 nan 8.300 nan 0.000 0.569 228 N N 1.482 119.763 118.700 -0.697 0.000 2.398 228 N HA 0.122 4.859 4.740 -0.006 0.000 0.188 228 N C 0.540 175.798 175.510 -0.419 0.000 1.122 228 N CA 0.523 53.359 53.050 -0.356 0.000 0.866 228 N CB -0.545 37.759 38.487 -0.305 0.000 0.970 228 N HN 0.367 nan 8.380 nan 0.000 0.462 229 A N 2.025 124.440 122.820 -0.675 0.000 2.483 229 A HA 0.258 4.574 4.320 -0.006 0.000 0.238 229 A C -1.061 175.980 177.584 -0.905 0.000 1.070 229 A CA -0.886 50.585 52.037 -0.943 0.000 0.770 229 A CB 0.249 18.303 19.000 -1.577 0.000 1.008 229 A HN 0.084 nan 8.150 nan 0.000 0.497 230 P HA -0.116 nan 4.420 nan 0.000 0.222 230 P C 1.061 178.150 177.300 -0.352 0.000 1.147 230 P CA 1.333 64.135 63.100 -0.496 0.000 0.790 230 P CB -0.083 31.243 31.700 -0.623 0.000 0.780 231 W N -1.610 119.495 121.300 -0.325 0.000 3.256 231 W HA 0.581 5.237 4.660 -0.006 0.000 0.269 231 W C 0.851 177.293 176.519 -0.128 0.000 1.310 231 W CA 0.300 57.505 57.345 -0.234 0.000 1.673 231 W CB -1.046 28.227 29.460 -0.312 0.000 1.115 231 W HN -0.087 nan 8.180 nan 0.000 0.686 232 A N 0.988 123.604 122.820 -0.340 0.000 2.115 232 A HA 0.348 4.664 4.320 -0.006 0.000 0.211 232 A C 0.554 178.048 177.584 -0.149 0.000 1.169 232 A CA 0.592 52.510 52.037 -0.198 0.000 0.787 232 A CB -0.144 18.502 19.000 -0.590 0.000 0.858 232 A HN -0.006 nan 8.150 nan 0.000 0.474 233 V N 1.196 121.020 119.914 -0.150 0.000 2.525 233 V HA 0.327 4.443 4.120 -0.006 0.000 0.299 233 V C -0.451 175.582 176.094 -0.102 0.000 1.034 233 V CA -0.660 61.556 62.300 -0.141 0.000 0.863 233 V CB 1.417 33.188 31.823 -0.086 0.000 0.999 233 V HN 0.227 nan 8.190 nan 0.000 0.423 234 T N 3.518 118.002 114.554 -0.117 0.000 2.884 234 T HA 0.296 4.642 4.350 -0.006 0.000 0.298 234 T C 0.639 175.315 174.700 -0.040 0.000 0.998 234 T CA -0.155 61.897 62.100 -0.080 0.000 1.124 234 T CB 0.913 69.717 68.868 -0.106 0.000 0.931 234 T HN 0.937 nan 8.240 nan 0.000 0.531 235 S N 2.995 118.693 115.700 -0.004 0.000 2.593 235 S HA 0.189 4.655 4.470 -0.006 0.000 0.269 235 S C 1.368 175.990 174.600 0.037 0.000 1.334 235 S CA -0.797 57.425 58.200 0.037 0.000 1.015 235 S CB 0.369 63.629 63.200 0.099 0.000 0.912 235 S HN 0.411 nan 8.310 nan 0.000 0.541 236 L N 1.143 122.400 121.223 0.056 0.000 1.970 236 L HA -0.042 4.294 4.340 -0.006 0.000 0.212 236 L C 2.237 179.153 176.870 0.077 0.000 1.071 236 L CA 2.036 56.910 54.840 0.056 0.000 0.751 236 L CB -1.570 40.525 42.059 0.060 0.000 0.889 236 L HN 0.891 nan 8.230 nan 0.000 0.432 237 Y N 1.054 121.348 120.300 -0.009 0.000 1.929 237 Y HA -0.416 4.130 4.550 -0.006 0.000 0.247 237 Y C 2.594 178.483 175.900 -0.018 0.000 1.176 237 Y CA 2.413 60.508 58.100 -0.009 0.000 1.075 237 Y CB -0.710 37.747 38.460 -0.005 0.000 0.907 237 Y HN 0.331 nan 8.280 nan 0.000 0.499 238 E N -0.295 119.800 120.200 -0.175 0.000 2.118 238 E HA -0.206 4.140 4.350 -0.006 0.000 0.195 238 E C 2.324 178.792 176.600 -0.220 0.000 0.992 238 E CA 1.037 57.276 56.400 -0.268 0.000 0.804 238 E CB -0.411 29.222 29.700 -0.112 0.000 0.741 238 E HN 0.585 nan 8.360 nan 0.000 0.458 239 A N 1.659 124.400 122.820 -0.132 0.000 1.858 239 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 239 A C 2.036 179.572 177.584 -0.079 0.000 1.190 239 A CA 1.168 53.145 52.037 -0.099 0.000 0.617 239 A CB -0.315 18.669 19.000 -0.028 0.000 0.827 239 A HN 0.038 nan 8.150 nan 0.000 0.443 240 R N -0.220 120.237 120.500 -0.071 0.000 2.115 240 R HA -0.210 4.126 4.340 -0.006 0.000 0.239 240 R C 1.953 178.192 176.300 -0.102 0.000 1.133 240 R CA 1.784 57.845 56.100 -0.064 0.000 0.935 240 R CB -1.336 28.935 30.300 -0.049 0.000 0.853 240 R HN 0.605 nan 8.270 nan 0.000 0.433 241 N N 0.622 119.204 118.700 -0.197 0.000 2.132 241 N HA -0.185 4.551 4.740 -0.006 0.000 0.191 241 N C 1.800 177.235 175.510 -0.124 0.000 1.015 241 N CA 1.610 54.538 53.050 -0.203 0.000 0.864 241 N CB -0.062 38.222 38.487 -0.339 0.000 1.006 241 N HN 0.228 nan 8.380 nan 0.000 0.430 242 R N -1.403 119.017 120.500 -0.134 0.000 2.090 242 R HA 0.108 4.445 4.340 -0.006 0.000 0.219 242 R C 2.026 178.367 176.300 0.067 0.000 1.100 242 R CA 1.339 57.365 56.100 -0.123 0.000 0.991 242 R CB -0.376 29.702 30.300 -0.370 0.000 0.893 242 R HN 0.170 nan 8.270 nan 0.000 0.443 243 T N 1.948 116.561 114.554 0.099 0.000 2.699 243 T HA -0.125 4.221 4.350 -0.006 0.000 0.268 243 T C 1.810 176.539 174.700 0.048 0.000 1.036 243 T CA 1.223 63.396 62.100 0.121 0.000 1.147 243 T CB -0.151 68.744 68.868 0.046 0.000 0.862 243 T HN 0.118 nan 8.240 nan 0.000 0.446 244 L N 0.831 122.062 121.223 0.012 0.000 2.056 244 L HA -0.062 4.274 4.340 -0.006 0.000 0.207 244 L C 2.574 179.455 176.870 0.019 0.000 1.078 244 L CA 0.966 55.808 54.840 0.004 0.000 0.749 244 L CB -0.728 41.322 42.059 -0.015 0.000 0.901 244 L HN 0.178 nan 8.230 nan 0.000 0.433 245 N N 0.475 119.187 118.700 0.020 0.000 2.149 245 N HA -0.186 4.551 4.740 -0.006 0.000 0.188 245 N C 1.774 177.337 175.510 0.089 0.000 1.019 245 N CA 1.082 54.156 53.050 0.041 0.000 0.857 245 N CB -0.364 38.138 38.487 0.025 0.000 0.997 245 N HN 0.134 nan 8.380 nan 0.000 0.426 246 L N 0.937 122.238 121.223 0.131 0.000 2.046 246 L HA -0.034 4.302 4.340 -0.006 0.000 0.208 246 L C 2.042 178.965 176.870 0.089 0.000 1.077 246 L CA 1.515 56.447 54.840 0.154 0.000 0.747 246 L CB -1.059 41.112 42.059 0.187 0.000 0.896 246 L HN 0.133 nan 8.230 nan 0.000 0.432 247 A N -0.433 122.420 122.820 0.054 0.000 1.845 247 A HA -0.282 4.034 4.320 -0.006 0.000 0.215 247 A C 2.411 180.016 177.584 0.035 0.000 1.195 247 A CA 1.978 54.034 52.037 0.032 0.000 0.616 247 A CB -0.749 18.258 19.000 0.012 0.000 0.832 247 A HN 0.471 nan 8.150 nan 0.000 0.443 248 K N -0.414 120.005 120.400 0.032 0.000 2.077 248 K HA -0.193 4.123 4.320 -0.006 0.000 0.213 248 K C 1.723 178.344 176.600 0.035 0.000 1.051 248 K CA 2.073 58.377 56.287 0.027 0.000 0.929 248 K CB -0.432 32.081 32.500 0.021 0.000 0.715 248 K HN 0.431 nan 8.250 nan 0.000 0.451 249 L N 0.310 121.567 121.223 0.057 0.000 2.376 249 L HA -0.054 4.282 4.340 -0.006 0.000 0.219 249 L C 1.476 178.381 176.870 0.058 0.000 1.133 249 L CA 1.248 56.125 54.840 0.062 0.000 0.816 249 L CB -0.132 41.997 42.059 0.116 0.000 0.933 249 L HN 0.392 nan 8.230 nan 0.000 0.449 250 T N -3.808 110.781 114.554 0.059 0.000 3.243 250 T HA 0.305 4.651 4.350 -0.006 0.000 0.264 250 T C 1.296 176.018 174.700 0.038 0.000 1.000 250 T CA 0.100 62.232 62.100 0.053 0.000 0.901 250 T CB 0.274 69.180 68.868 0.063 0.000 1.083 250 T HN 0.313 nan 8.240 nan 0.000 0.559 251 G N 0.487 109.305 108.800 0.029 0.000 2.380 251 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.298 251 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.298 251 G C 0.716 175.630 174.900 0.022 0.000 0.989 251 G CA 0.312 45.425 45.100 0.021 0.000 0.836 251 G HN 0.678 nan 8.290 nan 0.000 0.511 252 c N 1.102 119.718 118.600 0.026 0.000 2.688 252 c HA 0.422 4.988 4.570 -0.006 0.000 0.297 252 c C 1.618 175.717 174.090 0.015 0.000 1.308 252 c CA -0.072 56.270 56.329 0.023 0.000 1.726 252 c CB -1.174 41.353 42.510 0.028 0.000 1.982 252 c HN 0.593 nan 8.230 nan 0.000 0.604 253 S N 1.853 117.561 115.700 0.014 0.000 2.544 253 S HA 0.295 4.761 4.470 -0.006 0.000 0.290 253 S C 0.407 175.011 174.600 0.007 0.000 1.276 253 S CA 0.415 58.620 58.200 0.009 0.000 1.075 253 S CB 0.806 64.010 63.200 0.008 0.000 0.849 253 S HN 0.506 nan 8.310 nan 0.000 0.494 254 R N 1.430 121.932 120.500 0.004 0.000 3.328 254 R HA 0.513 4.849 4.340 -0.006 0.000 0.232 254 R C 0.849 177.150 176.300 0.003 0.000 1.606 254 R CA -0.691 55.412 56.100 0.004 0.000 1.025 254 R CB 0.098 30.400 30.300 0.004 0.000 1.701 254 R HN 0.605 nan 8.270 nan 0.000 0.526 255 E N -1.088 119.114 120.200 0.003 0.000 2.576 255 E HA 0.105 4.451 4.350 -0.006 0.000 0.214 255 E C -0.425 176.176 176.600 0.002 0.000 0.859 255 E CA -0.019 56.383 56.400 0.002 0.000 1.399 255 E CB 0.010 29.712 29.700 0.003 0.000 1.374 255 E HN 0.311 nan 8.360 nan 0.000 0.718 256 N N 2.165 120.866 118.700 0.002 0.000 2.437 256 N HA 0.062 4.798 4.740 -0.006 0.000 0.243 256 N C 0.317 175.826 175.510 -0.002 0.000 1.041 256 N CA 0.129 53.179 53.050 0.001 0.000 0.940 256 N CB 1.059 39.547 38.487 0.003 0.000 1.133 256 N HN 0.110 nan 8.380 nan 0.000 0.506 257 E N 1.131 121.329 120.200 -0.004 0.000 2.219 257 E HA -0.166 4.180 4.350 -0.006 0.000 0.198 257 E C 0.915 177.507 176.600 -0.013 0.000 0.998 257 E CA 1.562 57.955 56.400 -0.011 0.000 0.818 257 E CB 0.326 30.019 29.700 -0.013 0.000 0.741 257 E HN 0.641 nan 8.360 nan 0.000 0.477 258 T N 0.676 115.227 114.554 -0.005 0.000 2.995 258 T HA -0.083 4.263 4.350 -0.006 0.000 0.269 258 T C 1.345 176.049 174.700 0.006 0.000 1.091 258 T CA 0.749 62.849 62.100 0.000 0.000 1.128 258 T CB -0.014 68.856 68.868 0.004 0.000 0.891 258 T HN 0.208 nan 8.240 nan 0.000 0.492 259 E N 1.252 121.455 120.200 0.005 0.000 2.122 259 E HA 0.087 4.433 4.350 -0.006 0.000 0.190 259 E C 2.262 178.867 176.600 0.009 0.000 0.977 259 E CA 0.485 56.891 56.400 0.009 0.000 0.820 259 E CB -0.273 29.431 29.700 0.008 0.000 0.770 259 E HN 0.493 nan 8.360 nan 0.000 0.462 260 I N 1.443 122.012 120.570 -0.002 0.000 2.194 260 I HA -0.269 3.897 4.170 -0.006 0.000 0.246 260 I C 2.275 178.385 176.117 -0.012 0.000 1.093 260 I CA 0.935 62.230 61.300 -0.009 0.000 1.355 260 I CB -0.287 37.698 38.000 -0.025 0.000 1.046 260 I HN 0.071 nan 8.210 nan 0.000 0.413 261 I N 0.441 121.001 120.570 -0.017 0.000 2.333 261 I HA -0.188 3.978 4.170 -0.006 0.000 0.246 261 I C 2.482 178.650 176.117 0.084 0.000 1.106 261 I CA 1.305 62.600 61.300 -0.007 0.000 1.411 261 I CB -1.285 36.706 38.000 -0.014 0.000 1.082 261 I HN 0.234 nan 8.210 nan 0.000 0.420 262 K N 0.680 121.117 120.400 0.061 0.000 2.103 262 K HA -0.225 4.091 4.320 -0.006 0.000 0.207 262 K C 2.405 179.045 176.600 0.066 0.000 1.048 262 K CA 1.459 57.784 56.287 0.065 0.000 0.930 262 K CB -0.574 31.949 32.500 0.039 0.000 0.716 262 K HN 0.389 nan 8.250 nan 0.000 0.444 263 c N 0.922 119.554 118.600 0.053 0.000 2.429 263 c HA -0.045 4.521 4.570 -0.006 0.000 0.277 263 c C 2.731 176.869 174.090 0.079 0.000 1.262 263 c CA 0.544 56.904 56.329 0.051 0.000 1.733 263 c CB -0.999 41.533 42.510 0.036 0.000 2.010 263 c HN 0.488 nan 8.230 nan 0.000 0.483 264 L N 0.185 121.476 121.223 0.114 0.000 2.201 264 L HA -0.033 4.303 4.340 -0.006 0.000 0.212 264 L C 2.803 179.831 176.870 0.263 0.000 1.105 264 L CA 1.115 56.073 54.840 0.196 0.000 0.775 264 L CB -0.549 41.622 42.059 0.187 0.000 0.913 264 L HN 0.348 nan 8.230 nan 0.000 0.440 265 R N -0.323 120.310 120.500 0.222 0.000 2.323 265 R HA -0.012 4.324 4.340 -0.006 0.000 0.198 265 R C 1.115 177.436 176.300 0.035 0.000 0.988 265 R CA 0.301 56.461 56.100 0.100 0.000 1.041 265 R CB -0.087 30.267 30.300 0.091 0.000 0.926 265 R HN 0.413 nan 8.270 nan 0.000 0.476 266 N N 0.230 118.960 118.700 0.050 0.000 2.388 266 N HA -0.005 4.731 4.740 -0.006 0.000 0.176 266 N C 0.132 175.657 175.510 0.025 0.000 1.062 266 N CA 0.490 53.557 53.050 0.028 0.000 0.895 266 N CB 0.329 38.834 38.487 0.030 0.000 1.018 266 N HN -0.069 nan 8.380 nan 0.000 0.456 267 K N 1.770 122.195 120.400 0.041 0.000 2.276 267 K HA 0.022 4.338 4.320 -0.006 0.000 0.259 267 K C 0.118 176.727 176.600 0.014 0.000 1.001 267 K CA -0.010 56.299 56.287 0.037 0.000 0.927 267 K CB 0.261 32.798 32.500 0.062 0.000 0.969 267 K HN 0.284 nan 8.250 nan 0.000 0.490 268 D N -0.167 120.241 120.400 0.013 0.000 2.181 268 D HA 0.256 4.893 4.640 -0.006 0.000 0.248 268 D C -1.911 174.388 176.300 -0.002 0.000 1.020 268 D CA -1.814 52.184 54.000 -0.002 0.000 0.891 268 D CB 1.498 42.298 40.800 0.000 0.000 1.187 268 D HN -0.001 nan 8.370 nan 0.000 0.443 269 P HA -0.263 nan 4.420 nan 0.000 0.220 269 P C 1.269 178.569 177.300 0.001 0.000 1.155 269 P CA 1.330 64.416 63.100 -0.023 0.000 0.880 269 P CB 0.113 31.794 31.700 -0.031 0.000 0.790 270 Q N -0.457 119.349 119.800 0.010 0.000 2.119 270 Q HA -0.162 4.175 4.340 -0.006 0.000 0.201 270 Q C 2.102 178.127 176.000 0.041 0.000 0.972 270 Q CA 1.475 57.292 55.803 0.024 0.000 0.847 270 Q CB -0.564 28.188 28.738 0.024 0.000 0.903 270 Q HN 0.462 nan 8.270 nan 0.000 0.433 271 E N -0.103 120.122 120.200 0.041 0.000 2.077 271 E HA -0.145 4.202 4.350 -0.006 0.000 0.193 271 E C 2.102 178.745 176.600 0.073 0.000 0.989 271 E CA 0.723 57.158 56.400 0.059 0.000 0.800 271 E CB -0.078 29.653 29.700 0.051 0.000 0.746 271 E HN 0.299 nan 8.360 nan 0.000 0.452 272 I N 0.958 121.562 120.570 0.057 0.000 2.142 272 I HA -0.298 3.868 4.170 -0.006 0.000 0.240 272 I C 2.335 178.479 176.117 0.044 0.000 1.078 272 I CA 1.027 62.360 61.300 0.054 0.000 1.343 272 I CB -0.115 37.913 38.000 0.048 0.000 1.046 272 I HN 0.102 nan 8.210 nan 0.000 0.405 273 L N -0.408 120.835 121.223 0.033 0.000 2.042 273 L HA -0.253 4.084 4.340 -0.006 0.000 0.210 273 L C 2.525 179.415 176.870 0.033 0.000 1.076 273 L CA 1.132 55.988 54.840 0.026 0.000 0.749 273 L CB -0.509 41.564 42.059 0.023 0.000 0.893 273 L HN 0.261 nan 8.230 nan 0.000 0.432 274 L N -0.061 121.204 121.223 0.070 0.000 2.131 274 L HA -0.207 4.129 4.340 -0.006 0.000 0.210 274 L C 1.790 178.792 176.870 0.220 0.000 1.092 274 L CA 1.827 56.743 54.840 0.126 0.000 0.759 274 L CB -0.446 41.700 42.059 0.145 0.000 0.903 274 L HN 0.276 nan 8.230 nan 0.000 0.435 275 N N -1.471 117.354 118.700 0.210 0.000 2.373 275 N HA -0.047 4.690 4.740 -0.006 0.000 0.181 275 N C 1.417 176.996 175.510 0.116 0.000 1.082 275 N CA 0.159 53.406 53.050 0.330 0.000 0.885 275 N CB 0.152 38.826 38.487 0.311 0.000 0.977 275 N HN 0.338 nan 8.380 nan 0.000 0.462 276 E N 0.938 121.151 120.200 0.023 0.000 2.058 276 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 276 E C 1.924 178.489 176.600 -0.058 0.000 0.997 276 E CA 1.284 57.758 56.400 0.123 0.000 0.801 276 E CB -0.113 29.677 29.700 0.149 0.000 0.746 276 E HN 0.429 nan 8.360 nan 0.000 0.450 277 A N 0.748 123.326 122.820 -0.404 0.000 1.972 277 A HA -0.158 4.159 4.320 -0.006 0.000 0.219 277 A C 1.635 178.980 177.584 -0.398 0.000 1.169 277 A CA 1.196 52.954 52.037 -0.466 0.000 0.635 277 A CB -0.655 17.973 19.000 -0.620 0.000 0.810 277 A HN 0.260 nan 8.150 nan 0.000 0.446 278 F N -0.216 119.775 119.950 0.067 0.000 2.765 278 F HA 0.136 4.660 4.527 -0.006 0.000 0.302 278 F C 1.854 177.671 175.800 0.029 0.000 1.111 278 F CA 0.314 58.339 58.000 0.042 0.000 1.359 278 F CB -0.873 38.149 39.000 0.036 0.000 1.097 278 F HN 0.083 nan 8.300 nan 0.000 0.577 279 V N -1.025 118.972 119.914 0.138 0.000 3.026 279 V HA -0.040 4.076 4.120 -0.006 0.000 0.265 279 V C 0.612 176.700 176.094 -0.011 0.000 1.121 279 V CA 0.504 62.848 62.300 0.074 0.000 1.142 279 V CB -1.664 30.193 31.823 0.057 0.000 0.730 279 V HN 0.135 nan 8.190 nan 0.000 0.503 280 V N -3.751 116.162 119.914 -0.001 0.000 2.555 280 V HA 0.597 4.713 4.120 -0.006 0.000 0.302 280 V C -0.783 175.297 176.094 -0.022 0.000 1.038 280 V CA -1.574 60.712 62.300 -0.023 0.000 0.887 280 V CB 1.149 32.982 31.823 0.016 0.000 0.991 280 V HN 0.106 nan 8.190 nan 0.000 0.434 281 P HA -0.092 nan 4.420 nan 0.000 0.216 281 P C -0.238 176.966 177.300 -0.160 0.000 1.150 281 P CA 1.826 64.769 63.100 -0.263 0.000 0.843 281 P CB -0.151 31.201 31.700 -0.579 0.000 0.787 282 Y N -3.094 117.219 120.300 0.022 0.000 2.552 282 Y HA 0.790 5.336 4.550 -0.006 0.000 0.337 282 Y C -0.035 175.858 175.900 -0.012 0.000 1.094 282 Y CA -2.429 55.678 58.100 0.012 0.000 1.028 282 Y CB 0.503 38.970 38.460 0.012 0.000 1.321 282 Y HN -0.003 nan 8.280 nan 0.000 0.456 283 G N 0.095 109.019 108.800 0.206 0.000 3.135 283 G HA2 0.732 4.689 3.960 -0.006 0.000 0.278 283 G HA3 0.732 4.689 3.960 -0.006 0.000 0.278 283 G C -1.034 173.816 174.900 -0.084 0.000 1.302 283 G CA -0.430 44.705 45.100 0.057 0.000 0.880 283 G HN 1.143 nan 8.290 nan 0.000 0.574 284 T N -3.084 111.390 114.554 -0.134 0.000 2.804 284 T HA 0.593 4.939 4.350 -0.006 0.000 0.290 284 T C -2.415 172.171 174.700 -0.189 0.000 1.099 284 T CA -1.328 60.623 62.100 -0.247 0.000 1.011 284 T CB 1.864 70.549 68.868 -0.306 0.000 1.291 284 T HN 0.128 nan 8.240 nan 0.000 0.523 285 P HA 0.184 nan 4.420 nan 0.000 0.231 285 P C 0.610 177.832 177.300 -0.131 0.000 1.158 285 P CA 0.597 63.658 63.100 -0.065 0.000 0.763 285 P CB -0.062 31.713 31.700 0.125 0.000 0.805 286 L N -2.122 118.982 121.223 -0.199 0.000 3.014 286 L HA 0.192 4.528 4.340 -0.006 0.000 0.263 286 L C 0.519 177.247 176.870 -0.238 0.000 1.207 286 L CA 0.015 54.642 54.840 -0.355 0.000 1.017 286 L CB 0.138 41.928 42.059 -0.449 0.000 1.360 286 L HN -0.280 nan 8.230 nan 0.000 0.560 287 S N 0.120 115.730 115.700 -0.151 0.000 2.546 287 S HA 0.160 4.626 4.470 -0.006 0.000 0.290 287 S C 0.181 174.743 174.600 -0.063 0.000 1.290 287 S CA -0.004 58.144 58.200 -0.086 0.000 1.069 287 S CB 0.819 63.980 63.200 -0.066 0.000 0.846 287 S HN -0.026 nan 8.310 nan 0.000 0.495 288 V N 5.621 125.522 119.914 -0.021 0.000 2.266 288 V HA 0.184 4.300 4.120 -0.006 0.000 0.266 288 V C 0.811 176.881 176.094 -0.040 0.000 1.036 288 V CA -0.597 61.713 62.300 0.018 0.000 0.828 288 V CB 0.429 32.323 31.823 0.119 0.000 1.081 288 V HN 0.863 nan 8.190 nan 0.000 0.449 289 N N 2.892 121.559 118.700 -0.055 0.000 2.120 289 N HA -0.014 4.722 4.740 -0.006 0.000 0.188 289 N C -0.246 174.962 175.510 -0.503 0.000 1.024 289 N CA 1.328 54.236 53.050 -0.236 0.000 0.852 289 N CB 0.092 38.480 38.487 -0.164 0.000 1.003 289 N HN 0.508 nan 8.380 nan 0.000 0.424 290 F N -0.001 119.959 119.950 0.017 0.000 2.532 290 F HA 0.487 5.010 4.527 -0.006 0.000 0.365 290 F C 0.609 176.365 175.800 -0.073 0.000 1.112 290 F CA -0.840 57.184 58.000 0.039 0.000 1.082 290 F CB 1.610 40.697 39.000 0.144 0.000 1.319 290 F HN -0.141 nan 8.300 nan 0.000 0.457 291 G N 2.066 110.772 108.800 -0.156 0.000 3.176 291 G HA2 0.665 4.621 3.960 -0.006 0.000 0.272 291 G HA3 0.665 4.621 3.960 -0.006 0.000 0.272 291 G C -3.134 171.417 174.900 -0.583 0.000 1.349 291 G CA -2.144 42.532 45.100 -0.706 0.000 0.953 291 G HN 0.101 nan 8.290 nan 0.000 0.559 292 P HA 0.215 nan 4.420 nan 0.000 0.265 292 P C -0.077 177.116 177.300 -0.178 0.000 1.187 292 P CA 0.341 63.202 63.100 -0.398 0.000 0.766 292 P CB 0.780 32.158 31.700 -0.537 0.000 0.820 293 T N -1.474 113.052 114.554 -0.048 0.000 2.901 293 T HA 0.409 4.755 4.350 -0.006 0.000 0.293 293 T C -0.342 174.362 174.700 0.007 0.000 1.084 293 T CA -0.934 61.155 62.100 -0.019 0.000 1.008 293 T CB 0.612 69.493 68.868 0.021 0.000 1.170 293 T HN -0.023 nan 8.240 nan 0.000 0.509 294 V N 3.244 123.162 119.914 0.006 0.000 2.403 294 V HA 0.152 4.268 4.120 -0.006 0.000 0.265 294 V C 0.794 176.914 176.094 0.044 0.000 1.034 294 V CA 0.151 62.462 62.300 0.019 0.000 1.036 294 V CB -0.247 31.577 31.823 0.003 0.000 1.032 294 V HN 1.063 nan 8.190 nan 0.000 0.478 295 D N 2.987 123.433 120.400 0.075 0.000 2.398 295 D HA 0.135 4.771 4.640 -0.006 0.000 0.210 295 D C 1.484 177.834 176.300 0.084 0.000 1.094 295 D CA 0.526 54.582 54.000 0.093 0.000 0.839 295 D CB 0.448 41.338 40.800 0.151 0.000 0.963 295 D HN 0.709 nan 8.370 nan 0.000 0.506 296 G N 0.659 109.497 108.800 0.064 0.000 2.166 296 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.260 296 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.260 296 G C 0.442 175.384 174.900 0.070 0.000 0.986 296 G CA 0.953 46.081 45.100 0.048 0.000 0.683 296 G HN 0.528 nan 8.290 nan 0.000 0.527 297 D N -1.640 118.841 120.400 0.135 0.000 3.054 297 D HA 0.220 4.856 4.640 -0.006 0.000 0.209 297 D C 1.752 178.208 176.300 0.260 0.000 1.527 297 D CA 0.357 54.479 54.000 0.202 0.000 1.427 297 D CB -0.584 40.369 40.800 0.256 0.000 1.059 297 D HN 0.100 nan 8.370 nan 0.000 0.243 298 F N 1.274 121.378 119.950 0.256 0.000 2.095 298 F HA 0.152 4.676 4.527 -0.006 0.000 0.298 298 F C 0.693 176.433 175.800 -0.101 0.000 1.104 298 F CA 1.142 59.109 58.000 -0.055 0.000 1.232 298 F CB 0.246 38.965 39.000 -0.467 0.000 0.987 298 F HN -0.038 nan 8.300 nan 0.000 0.475 299 L N 1.184 122.476 121.223 0.114 0.000 2.294 299 L HA 0.194 4.530 4.340 -0.006 0.000 0.283 299 L C 1.038 177.900 176.870 -0.013 0.000 1.015 299 L CA -0.045 54.795 54.840 0.001 0.000 0.831 299 L CB 1.515 43.615 42.059 0.068 0.000 1.217 299 L HN 0.175 nan 8.230 nan 0.000 0.420 300 T N -1.476 113.041 114.554 -0.061 0.000 3.100 300 T HA 0.107 4.453 4.350 -0.006 0.000 0.253 300 T C 0.257 174.937 174.700 -0.033 0.000 1.118 300 T CA 0.066 62.143 62.100 -0.038 0.000 1.058 300 T CB 0.206 69.043 68.868 -0.053 0.000 0.953 300 T HN 0.510 nan 8.240 nan 0.000 0.515 301 D N -0.485 119.888 120.400 -0.044 0.000 2.710 301 D HA 0.279 4.915 4.640 -0.006 0.000 0.276 301 D C -1.081 175.191 176.300 -0.046 0.000 1.267 301 D CA -0.762 53.217 54.000 -0.035 0.000 0.772 301 D CB 1.173 41.952 40.800 -0.036 0.000 1.299 301 D HN 0.139 nan 8.370 nan 0.000 0.421 302 M N 2.182 121.765 119.600 -0.029 0.000 2.260 302 M HA 0.137 4.613 4.480 -0.006 0.000 0.348 302 M C -1.370 174.894 176.300 -0.059 0.000 1.342 302 M CA -0.659 54.623 55.300 -0.030 0.000 1.040 302 M CB 0.521 33.121 32.600 0.000 0.000 1.810 302 M HN 0.208 nan 8.290 nan 0.000 0.453 303 P HA -0.127 nan 4.420 nan 0.000 0.229 303 P C 0.358 177.632 177.300 -0.042 0.000 1.160 303 P CA 1.008 63.934 63.100 -0.289 0.000 0.777 303 P CB -0.164 31.071 31.700 -0.776 0.000 0.814 304 D N 0.592 121.071 120.400 0.132 0.000 2.178 304 D HA -0.154 4.482 4.640 -0.006 0.000 0.201 304 D C 1.945 178.341 176.300 0.160 0.000 0.980 304 D CA 0.934 55.072 54.000 0.230 0.000 0.842 304 D CB -0.964 39.931 40.800 0.160 0.000 0.948 304 D HN 0.260 nan 8.370 nan 0.000 0.472 305 I N 0.286 120.908 120.570 0.088 0.000 2.277 305 I HA -0.155 4.012 4.170 -0.006 0.000 0.243 305 I C 2.655 178.806 176.117 0.058 0.000 1.094 305 I CA 0.402 61.740 61.300 0.064 0.000 1.393 305 I CB -0.220 37.797 38.000 0.028 0.000 1.078 305 I HN -0.088 nan 8.210 nan 0.000 0.417 306 L N 0.237 121.479 121.223 0.031 0.000 2.042 306 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 306 L C 2.621 179.573 176.870 0.136 0.000 1.076 306 L CA 1.106 55.961 54.840 0.025 0.000 0.749 306 L CB -0.637 41.410 42.059 -0.020 0.000 0.893 306 L HN 0.276 nan 8.230 nan 0.000 0.432 307 L N 0.393 121.770 121.223 0.257 0.000 1.976 307 L HA -0.224 4.113 4.340 -0.006 0.000 0.209 307 L C 2.543 179.605 176.870 0.321 0.000 1.071 307 L CA 1.974 57.044 54.840 0.384 0.000 0.746 307 L CB -0.635 41.702 42.059 0.464 0.000 0.890 307 L HN 0.221 nan 8.230 nan 0.000 0.432 308 E N -0.399 119.950 120.200 0.247 0.000 2.160 308 E HA -0.200 4.146 4.350 -0.006 0.000 0.195 308 E C 1.715 178.493 176.600 0.297 0.000 0.991 308 E CA 1.699 58.249 56.400 0.251 0.000 0.810 308 E CB -0.266 29.539 29.700 0.175 0.000 0.742 308 E HN 0.585 nan 8.360 nan 0.000 0.466 309 L N -1.410 119.895 121.223 0.137 0.000 2.769 309 L HA 0.360 4.696 4.340 -0.006 0.000 0.240 309 L C 1.015 177.623 176.870 -0.437 0.000 1.163 309 L CA 0.129 54.997 54.840 0.047 0.000 0.962 309 L CB 0.451 42.512 42.059 0.003 0.000 1.258 309 L HN 0.356 nan 8.230 nan 0.000 0.513 310 G N 0.226 108.576 108.800 -0.750 0.000 2.160 310 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.244 310 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.244 310 G C 0.212 174.092 174.900 -1.700 0.000 1.022 310 G CA -0.259 43.510 45.100 -2.218 0.000 0.741 310 G HN 0.286 nan 8.290 nan 0.000 0.508 311 Q N -0.310 118.985 119.800 -0.842 0.000 2.901 311 Q HA 0.554 4.891 4.340 -0.006 0.000 0.265 311 Q C -0.026 175.829 176.000 -0.243 0.000 1.263 311 Q CA 0.023 55.517 55.803 -0.514 0.000 1.088 311 Q CB -0.352 28.248 28.738 -0.230 0.000 1.339 311 Q HN 0.811 nan 8.270 nan 0.000 0.546 312 F N -2.170 117.658 119.950 -0.202 0.000 2.686 312 F HA 0.493 5.016 4.527 -0.008 0.000 0.311 312 F C -0.207 175.455 175.800 -0.230 0.000 1.128 312 F CA -1.737 56.225 58.000 -0.064 0.000 0.946 312 F CB 0.942 39.980 39.000 0.063 0.000 1.336 312 F HN -0.147 nan 8.300 nan 0.000 0.457 313 K N 1.749 122.067 120.400 -0.136 0.000 2.448 313 K HA 0.125 4.441 4.320 -0.006 0.000 0.278 313 K C -0.779 175.854 176.600 0.056 0.000 1.009 313 K CA -0.314 55.740 56.287 -0.389 0.000 0.995 313 K CB 0.525 32.661 32.500 -0.607 0.000 0.917 313 K HN 0.514 nan 8.250 nan 0.000 0.481 314 K N 3.176 123.540 120.400 -0.061 0.000 2.267 314 K HA 0.230 4.546 4.320 -0.006 0.000 0.282 314 K C -0.306 176.357 176.600 0.105 0.000 1.078 314 K CA -0.220 56.089 56.287 0.037 0.000 0.903 314 K CB 1.280 33.745 32.500 -0.058 0.000 1.111 314 K HN 0.835 nan 8.250 nan 0.000 0.475 315 T N 1.177 115.896 114.554 0.274 0.000 2.700 315 T HA 0.226 4.572 4.350 -0.006 0.000 0.307 315 T C -1.497 173.408 174.700 0.342 0.000 1.580 315 T CA -0.697 61.528 62.100 0.209 0.000 0.992 315 T CB 0.785 69.709 68.868 0.093 0.000 1.577 315 T HN 0.353 nan 8.240 nan 0.000 0.496 316 Q N 1.361 121.315 119.800 0.256 0.000 2.306 316 Q HA 0.705 5.041 4.340 -0.006 0.000 0.241 316 Q C -0.001 176.271 176.000 0.453 0.000 0.948 316 Q CA -0.303 55.721 55.803 0.370 0.000 0.886 316 Q CB 0.677 29.651 28.738 0.393 0.000 1.227 316 Q HN 0.662 nan 8.270 nan 0.000 0.457 317 I N -1.677 119.102 120.570 0.348 0.000 2.785 317 I HA 0.639 4.805 4.170 -0.006 0.000 0.302 317 I C -1.271 174.808 176.117 -0.063 0.000 1.069 317 I CA -1.347 60.031 61.300 0.130 0.000 1.045 317 I CB 1.717 39.576 38.000 -0.235 0.000 1.236 317 I HN 0.457 nan 8.210 nan 0.000 0.429 318 L N 5.481 126.412 121.223 -0.487 0.000 2.333 318 L HA 0.789 5.125 4.340 -0.006 0.000 0.280 318 L C -1.364 175.303 176.870 -0.339 0.000 1.004 318 L CA -0.676 53.762 54.840 -0.669 0.000 0.820 318 L CB 1.787 42.958 42.059 -1.481 0.000 1.247 318 L HN 0.571 nan 8.230 nan 0.000 0.416 319 V N 3.490 123.262 119.914 -0.237 0.000 2.841 319 V HA 0.892 5.008 4.120 -0.006 0.000 0.310 319 V C 0.009 175.567 176.094 -0.893 0.000 1.090 319 V CA -0.418 61.672 62.300 -0.349 0.000 0.930 319 V CB 1.843 33.548 31.823 -0.196 0.000 1.014 319 V HN 0.888 nan 8.190 nan 0.000 0.425 320 G N 1.641 109.780 108.800 -1.102 0.000 2.692 320 G HA2 0.861 4.818 3.960 -0.006 0.000 0.291 320 G HA3 0.861 4.818 3.960 -0.006 0.000 0.291 320 G C -1.353 172.884 174.900 -1.105 0.000 1.423 320 G CA -0.134 43.566 45.100 -2.333 0.000 0.843 320 G HN 1.401 nan 8.290 nan 0.000 0.486 321 V N -2.152 117.323 119.914 -0.731 0.000 3.206 321 V HA 0.782 4.899 4.120 -0.006 0.000 0.305 321 V C -1.285 174.880 176.094 0.119 0.000 1.257 321 V CA -1.512 60.740 62.300 -0.079 0.000 1.057 321 V CB 1.889 33.802 31.823 0.149 0.000 1.075 321 V HN 0.616 nan 8.190 nan 0.000 0.443 322 N N 0.800 119.576 118.700 0.127 0.000 2.443 322 N HA 0.464 5.201 4.740 -0.006 0.000 0.293 322 N C 0.479 176.001 175.510 0.019 0.000 1.159 322 N CA -0.512 52.605 53.050 0.113 0.000 0.904 322 N CB 1.938 40.501 38.487 0.127 0.000 1.214 322 N HN 0.950 nan 8.380 nan 0.000 0.513 323 K N 0.064 120.389 120.400 -0.126 0.000 2.097 323 K HA -0.016 4.300 4.320 -0.006 0.000 0.205 323 K C -0.613 176.051 176.600 0.106 0.000 1.050 323 K CA 1.184 57.413 56.287 -0.096 0.000 0.938 323 K CB 0.239 32.635 32.500 -0.173 0.000 0.718 323 K HN 0.497 nan 8.250 nan 0.000 0.442 324 D N 1.482 121.921 120.400 0.066 0.000 2.943 324 D HA 0.026 4.662 4.640 -0.006 0.000 0.347 324 D C 0.244 176.564 176.300 0.033 0.000 1.305 324 D CA -0.100 53.944 54.000 0.073 0.000 0.870 324 D CB 1.116 41.943 40.800 0.045 0.000 1.081 324 D HN 0.167 nan 8.370 nan 0.000 0.492 325 E N 0.894 121.127 120.200 0.055 0.000 2.086 325 E HA -0.200 4.146 4.350 -0.006 0.000 0.205 325 E C 2.052 178.644 176.600 -0.014 0.000 1.027 325 E CA 1.342 57.727 56.400 -0.025 0.000 0.830 325 E CB -0.212 29.506 29.700 0.029 0.000 0.751 325 E HN 0.446 nan 8.360 nan 0.000 0.456 326 G N 0.854 109.705 108.800 0.085 0.000 2.443 326 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.219 326 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.219 326 G C 1.685 176.602 174.900 0.029 0.000 1.131 326 G CA 1.600 46.772 45.100 0.121 0.000 0.775 326 G HN 0.429 nan 8.290 nan 0.000 0.547 327 T N -0.695 113.831 114.554 -0.046 0.000 2.822 327 T HA 0.038 4.384 4.350 -0.006 0.000 0.270 327 T C 2.418 176.958 174.700 -0.267 0.000 1.064 327 T CA 1.671 63.730 62.100 -0.068 0.000 1.131 327 T CB -0.277 68.530 68.868 -0.102 0.000 0.858 327 T HN 0.314 nan 8.240 nan 0.000 0.483 328 A N 0.389 122.874 122.820 -0.557 0.000 2.067 328 A HA 0.343 4.659 4.320 -0.006 0.000 0.217 328 A C 1.745 178.971 177.584 -0.596 0.000 1.156 328 A CA 0.397 51.937 52.037 -0.828 0.000 0.683 328 A CB -0.773 17.524 19.000 -1.171 0.000 0.808 328 A HN 0.580 nan 8.150 nan 0.000 0.455 329 F N -0.259 119.664 119.950 -0.045 0.000 2.743 329 F HA 0.168 4.691 4.527 -0.007 0.000 0.297 329 F C 1.694 177.705 175.800 0.351 0.000 1.131 329 F CA 0.274 58.356 58.000 0.137 0.000 1.426 329 F CB -0.176 38.860 39.000 0.060 0.000 1.116 329 F HN 0.080 nan 8.300 nan 0.000 0.583 330 L N -0.025 121.342 121.223 0.240 0.000 2.240 330 L HA -0.069 4.267 4.340 -0.006 0.000 0.211 330 L C 2.284 179.283 176.870 0.216 0.000 1.106 330 L CA 0.631 55.494 54.840 0.039 0.000 0.793 330 L CB -0.627 41.047 42.059 -0.641 0.000 0.927 330 L HN 0.163 nan 8.230 nan 0.000 0.446 331 V N -4.823 115.305 119.914 0.358 0.000 3.510 331 V HA -0.132 3.985 4.120 -0.006 0.000 0.270 331 V C 1.129 177.360 176.094 0.229 0.000 1.201 331 V CA 0.684 63.209 62.300 0.376 0.000 1.166 331 V CB -1.192 30.855 31.823 0.374 0.000 0.825 331 V HN 0.292 nan 8.190 nan 0.000 0.484 332 Y N 1.867 122.343 120.300 0.293 0.000 2.718 332 Y HA 0.674 5.221 4.550 -0.006 0.000 0.322 332 Y C 1.634 177.590 175.900 0.094 0.000 1.122 332 Y CA 0.148 58.366 58.100 0.197 0.000 1.348 332 Y CB 0.460 39.038 38.460 0.197 0.000 1.174 332 Y HN 0.397 nan 8.280 nan 0.000 0.523 333 G N -1.172 107.743 108.800 0.192 0.000 3.288 333 G HA2 0.046 4.002 3.960 -0.006 0.000 0.219 333 G HA3 0.046 4.002 3.960 -0.006 0.000 0.219 333 G C -0.027 174.920 174.900 0.079 0.000 0.944 333 G CA -0.325 44.824 45.100 0.082 0.000 0.854 333 G HN 0.413 nan 8.290 nan 0.000 0.632 334 A N 1.206 124.134 122.820 0.180 0.000 2.320 334 A HA 0.751 5.067 4.320 -0.006 0.000 0.287 334 A C -2.242 175.568 177.584 0.377 0.000 1.181 334 A CA -1.165 51.031 52.037 0.264 0.000 0.831 334 A CB 0.360 19.513 19.000 0.254 0.000 1.102 334 A HN 0.061 nan 8.150 nan 0.000 0.513 335 P HA 0.281 nan 4.420 nan 0.000 0.268 335 P C 1.094 178.513 177.300 0.197 0.000 1.204 335 P CA 1.772 64.993 63.100 0.202 0.000 0.768 335 P CB 0.843 32.626 31.700 0.138 0.000 0.842 336 G N 1.393 110.249 108.800 0.092 0.000 2.179 336 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.260 336 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.260 336 G C 0.001 174.783 174.900 -0.197 0.000 0.977 336 G CA -0.457 44.605 45.100 -0.063 0.000 0.641 336 G HN 0.392 nan 8.290 nan 0.000 0.533 337 F N 1.243 121.224 119.950 0.052 0.000 2.375 337 F HA 0.694 5.217 4.527 -0.006 0.000 0.333 337 F C 0.789 176.678 175.800 0.149 0.000 1.104 337 F CA 0.362 58.404 58.000 0.070 0.000 1.149 337 F CB 2.051 41.159 39.000 0.180 0.000 1.190 337 F HN 0.188 nan 8.300 nan 0.000 0.533 338 S N 1.519 117.431 115.700 0.353 0.000 2.542 338 S HA 0.248 4.714 4.470 -0.006 0.000 0.276 338 S C 0.107 174.973 174.600 0.442 0.000 1.148 338 S CA -0.923 57.480 58.200 0.338 0.000 0.886 338 S CB 1.206 64.512 63.200 0.176 0.000 1.109 338 S HN 0.729 nan 8.310 nan 0.000 0.458 339 K N 1.595 122.151 120.400 0.260 0.000 2.439 339 K HA 0.100 4.416 4.320 -0.006 0.000 0.197 339 K C 0.020 176.658 176.600 0.064 0.000 1.041 339 K CA 1.104 57.474 56.287 0.139 0.000 0.970 339 K CB -0.129 32.258 32.500 -0.189 0.000 0.773 339 K HN 0.480 nan 8.250 nan 0.000 0.479 340 D N 1.100 121.535 120.400 0.060 0.000 2.342 340 D HA 0.041 4.677 4.640 -0.006 0.000 0.221 340 D C -0.447 175.897 176.300 0.073 0.000 1.101 340 D CA 0.132 54.145 54.000 0.021 0.000 0.837 340 D CB 0.082 40.867 40.800 -0.026 0.000 0.938 340 D HN 0.485 nan 8.370 nan 0.000 0.508 341 N N -0.627 118.162 118.700 0.148 0.000 3.241 341 N HA -0.042 4.694 4.740 -0.006 0.000 0.261 341 N C 0.089 175.684 175.510 0.142 0.000 1.521 341 N CA -0.663 52.449 53.050 0.104 0.000 0.881 341 N CB 0.116 38.618 38.487 0.025 0.000 1.487 341 N HN -0.282 nan 8.380 nan 0.000 0.539 342 N N -0.947 117.757 118.700 0.007 0.000 2.467 342 N HA 0.026 4.762 4.740 -0.006 0.000 0.184 342 N C -0.632 174.586 175.510 -0.487 0.000 1.106 342 N CA 0.720 53.715 53.050 -0.093 0.000 0.892 342 N CB -0.359 38.113 38.487 -0.024 0.000 0.969 342 N HN 0.552 nan 8.380 nan 0.000 0.454 343 S N -0.603 114.818 115.700 -0.465 0.000 3.586 343 S HA -0.115 4.351 4.470 -0.006 0.000 0.309 343 S C -0.148 174.030 174.600 -0.704 0.000 1.195 343 S CA 0.090 57.855 58.200 -0.725 0.000 0.895 343 S CB -1.534 60.910 63.200 -1.260 0.000 0.983 343 S HN 0.419 nan 8.310 nan 0.000 0.563 344 I N 2.747 123.066 120.570 -0.417 0.000 2.818 344 I HA 0.046 4.212 4.170 -0.006 0.000 0.285 344 I C 0.968 176.917 176.117 -0.281 0.000 1.160 344 I CA 0.693 61.819 61.300 -0.291 0.000 1.370 344 I CB -1.278 36.615 38.000 -0.178 0.000 1.440 344 I HN 0.412 nan 8.210 nan 0.000 0.555 345 I N 3.820 124.217 120.570 -0.289 0.000 3.062 345 I HA 0.647 4.814 4.170 -0.006 0.000 0.318 345 I C 0.775 176.849 176.117 -0.071 0.000 1.026 345 I CA -0.694 60.482 61.300 -0.206 0.000 1.096 345 I CB 1.548 39.403 38.000 -0.241 0.000 1.348 345 I HN 0.506 nan 8.210 nan 0.000 0.543 346 T N -0.926 113.581 114.554 -0.079 0.000 2.912 346 T HA 0.335 4.682 4.350 -0.006 0.000 0.280 346 T C 0.938 175.435 174.700 -0.338 0.000 0.989 346 T CA -0.567 61.446 62.100 -0.145 0.000 0.995 346 T CB 1.591 70.398 68.868 -0.101 0.000 1.077 346 T HN 0.873 nan 8.240 nan 0.000 0.531 347 R N 0.383 120.454 120.500 -0.715 0.000 2.117 347 R HA -0.162 4.174 4.340 -0.006 0.000 0.243 347 R C 1.982 178.141 176.300 -0.236 0.000 1.143 347 R CA 1.727 57.242 56.100 -0.975 0.000 0.968 347 R CB -0.290 29.619 30.300 -0.651 0.000 0.863 347 R HN 0.580 nan 8.270 nan 0.000 0.444 348 K N 0.709 121.038 120.400 -0.117 0.000 2.228 348 K HA -0.042 4.274 4.320 -0.006 0.000 0.202 348 K C 1.518 178.150 176.600 0.053 0.000 1.051 348 K CA 1.465 57.753 56.287 0.002 0.000 0.960 348 K CB 0.183 32.683 32.500 0.000 0.000 0.743 348 K HN 0.350 nan 8.250 nan 0.000 0.458 349 E N -0.926 119.300 120.200 0.043 0.000 2.046 349 E HA -0.135 4.212 4.350 -0.006 0.000 0.190 349 E C 1.651 178.375 176.600 0.207 0.000 0.982 349 E CA 1.022 57.484 56.400 0.104 0.000 0.800 349 E CB -0.238 29.497 29.700 0.058 0.000 0.756 349 E HN 0.287 nan 8.360 nan 0.000 0.449 350 F N 2.245 122.244 119.950 0.082 0.000 2.091 350 F HA -0.296 4.227 4.527 -0.007 0.000 0.299 350 F C 2.264 178.177 175.800 0.188 0.000 1.103 350 F CA 1.837 59.957 58.000 0.200 0.000 1.228 350 F CB -0.073 39.070 39.000 0.238 0.000 0.984 350 F HN -0.036 nan 8.300 nan 0.000 0.477 351 Q N -0.224 119.761 119.800 0.307 0.000 2.096 351 Q HA -0.211 4.125 4.340 -0.006 0.000 0.204 351 Q C 2.156 178.218 176.000 0.104 0.000 0.982 351 Q CA 1.726 57.643 55.803 0.190 0.000 0.850 351 Q CB -0.296 28.555 28.738 0.187 0.000 0.901 351 Q HN 0.451 nan 8.270 nan 0.000 0.422 352 E N -0.207 120.057 120.200 0.107 0.000 2.150 352 E HA -0.107 4.239 4.350 -0.006 0.000 0.193 352 E C 2.052 178.708 176.600 0.094 0.000 0.985 352 E CA 1.040 57.496 56.400 0.093 0.000 0.814 352 E CB -0.240 29.513 29.700 0.089 0.000 0.752 352 E HN 0.475 nan 8.360 nan 0.000 0.466 353 G N 1.357 110.224 108.800 0.110 0.000 2.422 353 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.218 353 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.218 353 G C 1.708 176.706 174.900 0.162 0.000 1.146 353 G CA 0.353 45.540 45.100 0.145 0.000 0.769 353 G HN 0.170 nan 8.290 nan 0.000 0.547 354 L N -0.303 120.960 121.223 0.066 0.000 2.141 354 L HA -0.040 4.297 4.340 -0.006 0.000 0.209 354 L C 2.930 179.952 176.870 0.254 0.000 1.094 354 L CA 1.132 56.098 54.840 0.211 0.000 0.763 354 L CB -0.305 41.807 42.059 0.088 0.000 0.908 354 L HN 0.209 nan 8.230 nan 0.000 0.437 355 K N -0.114 120.368 120.400 0.137 0.000 2.057 355 K HA -0.156 4.160 4.320 -0.006 0.000 0.207 355 K C 2.051 178.657 176.600 0.011 0.000 1.049 355 K CA 1.011 57.354 56.287 0.093 0.000 0.931 355 K CB -0.037 32.507 32.500 0.073 0.000 0.714 355 K HN 0.091 nan 8.250 nan 0.000 0.440 356 I N 0.398 120.949 120.570 -0.032 0.000 2.118 356 I HA -0.262 3.905 4.170 -0.006 0.000 0.241 356 I C 2.005 177.870 176.117 -0.419 0.000 1.070 356 I CA 1.773 62.929 61.300 -0.240 0.000 1.327 356 I CB -0.950 36.855 38.000 -0.325 0.000 1.034 356 I HN 0.055 nan 8.210 nan 0.000 0.405 357 F N -1.230 118.633 119.950 -0.145 0.000 2.743 357 F HA 0.038 4.561 4.527 -0.006 0.000 0.297 357 F C 0.937 176.341 175.800 -0.659 0.000 1.131 357 F CA 0.334 58.089 58.000 -0.408 0.000 1.426 357 F CB -0.122 38.574 39.000 -0.506 0.000 1.116 357 F HN -0.133 nan 8.300 nan 0.000 0.583 358 F N -0.383 119.601 119.950 0.056 0.000 2.577 358 F HA 0.344 4.867 4.527 -0.007 0.000 0.342 358 F C -1.792 173.975 175.800 -0.055 0.000 1.479 358 F CA -2.412 55.612 58.000 0.040 0.000 1.110 358 F CB -0.063 38.998 39.000 0.102 0.000 1.306 358 F HN -0.199 nan 8.300 nan 0.000 0.554 359 P HA -0.150 nan 4.420 nan 0.000 0.217 359 P C 1.120 178.259 177.300 -0.269 0.000 1.162 359 P CA 1.687 64.528 63.100 -0.431 0.000 0.901 359 P CB 0.307 31.294 31.700 -1.189 0.000 0.793 360 G N -2.036 106.677 108.800 -0.146 0.000 4.855 360 G HA2 0.424 4.380 3.960 -0.006 0.000 0.275 360 G HA3 0.424 4.380 3.960 -0.006 0.000 0.275 360 G C -0.514 174.464 174.900 0.129 0.000 1.282 360 G CA -0.323 44.843 45.100 0.110 0.000 0.930 360 G HN 0.068 nan 8.290 nan 0.000 0.575 361 V N -1.365 118.620 119.914 0.119 0.000 6.684 361 V HA -0.251 3.865 4.120 -0.006 0.000 0.361 361 V C 1.006 177.167 176.094 0.111 0.000 0.377 361 V CA -0.289 62.093 62.300 0.137 0.000 0.727 361 V CB -3.058 28.908 31.823 0.237 0.000 0.266 361 V HN 1.743 nan 8.190 nan 0.000 1.332 362 S N -1.140 114.607 115.700 0.080 0.000 2.558 362 S HA 0.084 4.550 4.470 -0.006 0.000 0.297 362 S C 1.098 175.770 174.600 0.121 0.000 1.283 362 S CA 1.024 59.284 58.200 0.099 0.000 1.044 362 S CB 1.339 64.602 63.200 0.106 0.000 0.789 362 S HN 0.847 nan 8.310 nan 0.000 0.500 363 E N 1.891 122.173 120.200 0.136 0.000 2.118 363 E HA -0.093 4.253 4.350 -0.006 0.000 0.195 363 E C 1.334 178.032 176.600 0.164 0.000 0.992 363 E CA 1.813 58.297 56.400 0.140 0.000 0.804 363 E CB -0.405 29.375 29.700 0.133 0.000 0.741 363 E HN 0.826 nan 8.360 nan 0.000 0.458 364 F N -0.212 119.779 119.950 0.067 0.000 2.146 364 F HA -0.023 4.500 4.527 -0.007 0.000 0.298 364 F C 2.013 177.886 175.800 0.122 0.000 1.096 364 F CA 1.654 59.702 58.000 0.080 0.000 1.275 364 F CB -0.597 38.438 39.000 0.058 0.000 1.008 364 F HN 0.079 nan 8.300 nan 0.000 0.480 365 G N 1.076 109.830 108.800 -0.076 0.000 2.586 365 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.218 365 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.218 365 G C 1.689 176.598 174.900 0.015 0.000 1.216 365 G CA 1.362 46.387 45.100 -0.125 0.000 0.786 365 G HN 0.395 nan 8.290 nan 0.000 0.583 366 K N 0.668 121.096 120.400 0.046 0.000 2.097 366 K HA -0.083 4.234 4.320 -0.006 0.000 0.206 366 K C 2.444 179.084 176.600 0.068 0.000 1.049 366 K CA 1.390 57.707 56.287 0.051 0.000 0.933 366 K CB -0.195 32.358 32.500 0.088 0.000 0.717 366 K HN 0.511 nan 8.250 nan 0.000 0.442 367 E N 0.947 121.173 120.200 0.044 0.000 2.110 367 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 367 E C 2.186 178.816 176.600 0.049 0.000 0.988 367 E CA 1.516 57.954 56.400 0.064 0.000 0.804 367 E CB -0.163 29.578 29.700 0.068 0.000 0.745 367 E HN 0.327 nan 8.360 nan 0.000 0.458 368 S N 1.158 116.831 115.700 -0.045 0.000 2.383 368 S HA -0.124 4.342 4.470 -0.006 0.000 0.227 368 S C 2.094 176.834 174.600 0.233 0.000 1.026 368 S CA 0.628 58.892 58.200 0.108 0.000 0.981 368 S CB -0.446 62.828 63.200 0.124 0.000 0.818 368 S HN 0.198 nan 8.310 nan 0.000 0.472 369 I N 0.964 121.637 120.570 0.172 0.000 2.202 369 I HA -0.094 4.072 4.170 -0.006 0.000 0.242 369 I C 2.563 178.758 176.117 0.130 0.000 1.091 369 I CA 1.180 62.487 61.300 0.013 0.000 1.368 369 I CB -0.473 37.509 38.000 -0.031 0.000 1.058 369 I HN 0.306 nan 8.210 nan 0.000 0.410 370 L N 0.601 121.952 121.223 0.213 0.000 1.994 370 L HA -0.253 4.083 4.340 -0.006 0.000 0.208 370 L C 2.470 179.356 176.870 0.026 0.000 1.071 370 L CA 1.765 56.764 54.840 0.264 0.000 0.745 370 L CB -0.634 41.597 42.059 0.287 0.000 0.892 370 L HN 0.143 nan 8.230 nan 0.000 0.431 371 F N 0.042 119.901 119.950 -0.153 0.000 2.063 371 F HA -0.355 4.168 4.527 -0.007 0.000 0.298 371 F C 2.325 177.837 175.800 -0.481 0.000 1.109 371 F CA 2.379 60.182 58.000 -0.328 0.000 1.212 371 F CB -0.351 38.421 39.000 -0.380 0.000 0.973 371 F HN 0.270 nan 8.300 nan 0.000 0.480 372 H N -2.803 116.059 119.070 -0.347 0.000 2.462 372 H HA -0.082 4.471 4.556 -0.006 0.000 0.292 372 H C 1.126 176.055 175.328 -0.665 0.000 1.049 372 H CA 1.925 57.582 56.048 -0.652 0.000 1.334 372 H CB -0.223 28.906 29.762 -1.055 0.000 1.404 372 H HN 0.359 nan 8.280 nan 0.000 0.544 373 Y N -0.433 119.657 120.300 -0.350 0.000 2.458 373 Y HA 0.067 4.613 4.550 -0.006 0.000 0.256 373 Y C 1.352 176.904 175.900 -0.580 0.000 1.159 373 Y CA 0.627 58.570 58.100 -0.262 0.000 1.261 373 Y CB 0.780 39.261 38.460 0.036 0.000 1.119 373 Y HN 0.201 nan 8.280 nan 0.000 0.524 374 T N -4.929 109.146 114.554 -0.798 0.000 3.091 374 T HA 0.085 4.431 4.350 -0.006 0.000 0.277 374 T C 0.297 174.013 174.700 -1.639 0.000 0.996 374 T CA -0.284 60.773 62.100 -1.738 0.000 0.897 374 T CB -0.074 68.022 68.868 -1.287 0.000 1.109 374 T HN -0.038 nan 8.240 nan 0.000 0.534 375 D N 2.429 122.239 120.400 -0.983 0.000 2.598 375 D HA 0.055 4.691 4.640 -0.006 0.000 0.231 375 D C -0.366 175.689 176.300 -0.409 0.000 1.127 375 D CA -0.168 53.420 54.000 -0.685 0.000 1.126 375 D CB -0.188 40.254 40.800 -0.598 0.000 1.124 375 D HN 0.546 nan 8.370 nan 0.000 0.485 376 W N 0.848 122.009 121.300 -0.232 0.000 2.209 376 W HA 0.057 4.713 4.660 -0.007 0.000 0.344 376 W C 1.113 177.546 176.519 -0.144 0.000 1.285 376 W CA -0.868 56.357 57.345 -0.199 0.000 1.267 376 W CB 0.654 29.987 29.460 -0.212 0.000 1.167 376 W HN 0.092 nan 8.180 nan 0.000 0.574 377 V N 0.595 120.619 119.914 0.182 0.000 2.464 377 V HA 0.382 4.498 4.120 -0.006 0.000 0.255 377 V C -1.196 174.917 176.094 0.032 0.000 0.946 377 V CA -0.452 61.889 62.300 0.069 0.000 0.988 377 V CB 0.147 31.990 31.823 0.034 0.000 1.210 377 V HN 0.584 nan 8.190 nan 0.000 0.523 378 D N 1.485 121.890 120.400 0.008 0.000 2.714 378 D HA 0.408 5.044 4.640 -0.006 0.000 0.278 378 D C 0.759 177.053 176.300 -0.011 0.000 1.102 378 D CA 0.121 54.146 54.000 0.041 0.000 1.108 378 D CB 2.093 42.908 40.800 0.026 0.000 1.444 378 D HN 0.442 nan 8.370 nan 0.000 0.568 379 D N 0.121 120.558 120.400 0.061 0.000 2.403 379 D HA -0.160 4.476 4.640 -0.006 0.000 0.227 379 D C 0.915 177.152 176.300 -0.104 0.000 0.995 379 D CA 0.913 54.935 54.000 0.037 0.000 0.928 379 D CB 0.147 41.053 40.800 0.177 0.000 0.887 379 D HN 0.317 nan 8.370 nan 0.000 0.529 380 Q N 0.515 120.250 119.800 -0.108 0.000 1.969 380 Q HA -0.004 4.332 4.340 -0.006 0.000 0.198 380 Q C 0.730 176.637 176.000 -0.155 0.000 0.978 380 Q CA 0.464 56.207 55.803 -0.100 0.000 0.830 380 Q CB -0.164 28.532 28.738 -0.070 0.000 0.896 380 Q HN 0.347 nan 8.270 nan 0.000 0.431 381 R N 2.772 123.150 120.500 -0.204 0.000 2.526 381 R HA -0.071 4.265 4.340 -0.006 0.000 0.319 381 R C -1.612 174.528 176.300 -0.267 0.000 0.888 381 R CA -0.402 55.563 56.100 -0.224 0.000 1.127 381 R CB -0.166 29.980 30.300 -0.256 0.000 0.888 381 R HN 0.231 nan 8.270 nan 0.000 0.410 382 P HA -0.139 nan 4.420 nan 0.000 0.226 382 P C 0.599 177.805 177.300 -0.157 0.000 1.153 382 P CA 1.128 64.142 63.100 -0.144 0.000 0.777 382 P CB 0.259 31.901 31.700 -0.096 0.000 0.794 383 E N -1.045 119.050 120.200 -0.176 0.000 2.463 383 E HA 0.010 4.357 4.350 -0.006 0.000 0.193 383 E C 1.044 177.525 176.600 -0.198 0.000 1.041 383 E CA -0.070 56.241 56.400 -0.148 0.000 0.879 383 E CB -0.867 28.780 29.700 -0.090 0.000 0.997 383 E HN -0.003 nan 8.360 nan 0.000 0.478 384 N N 1.490 119.937 118.700 -0.421 0.000 2.036 384 N HA -0.219 4.517 4.740 -0.006 0.000 0.199 384 N C 1.324 176.466 175.510 -0.614 0.000 1.036 384 N CA 1.746 54.270 53.050 -0.876 0.000 0.870 384 N CB -0.663 36.765 38.487 -1.765 0.000 1.055 384 N HN 0.306 nan 8.380 nan 0.000 0.436 385 Y N 0.667 120.793 120.300 -0.289 0.000 2.314 385 Y HA 0.047 4.593 4.550 -0.006 0.000 0.293 385 Y C 2.563 178.622 175.900 0.265 0.000 1.129 385 Y CA 0.792 58.931 58.100 0.064 0.000 1.201 385 Y CB -0.203 38.324 38.460 0.111 0.000 0.999 385 Y HN 0.055 nan 8.280 nan 0.000 0.541 386 R N 0.798 121.443 120.500 0.241 0.000 2.091 386 R HA -0.174 4.162 4.340 -0.006 0.000 0.238 386 R C 1.781 178.285 176.300 0.339 0.000 1.136 386 R CA 1.868 58.107 56.100 0.231 0.000 0.959 386 R CB -0.058 30.186 30.300 -0.094 0.000 0.856 386 R HN 0.391 nan 8.270 nan 0.000 0.437 387 E N -0.191 120.146 120.200 0.228 0.000 2.152 387 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 387 E C 1.870 178.661 176.600 0.319 0.000 0.983 387 E CA 0.985 57.533 56.400 0.248 0.000 0.818 387 E CB -0.037 29.755 29.700 0.154 0.000 0.758 387 E HN 0.430 nan 8.360 nan 0.000 0.467 388 A N 1.548 124.603 122.820 0.391 0.000 1.929 388 A HA -0.107 4.209 4.320 -0.006 0.000 0.216 388 A C 2.213 180.126 177.584 0.549 0.000 1.176 388 A CA 0.726 53.072 52.037 0.515 0.000 0.628 388 A CB -0.459 18.863 19.000 0.537 0.000 0.816 388 A HN 0.173 nan 8.150 nan 0.000 0.444 389 L N 0.128 121.749 121.223 0.664 0.000 2.046 389 L HA -0.032 4.304 4.340 -0.006 0.000 0.208 389 L C 2.427 179.346 176.870 0.081 0.000 1.077 389 L CA 2.201 57.244 54.840 0.338 0.000 0.747 389 L CB -0.957 41.291 42.059 0.314 0.000 0.896 389 L HN 0.320 nan 8.230 nan 0.000 0.432 390 G N -1.406 107.491 108.800 0.161 0.000 2.402 390 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.216 390 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.216 390 G C 1.301 176.250 174.900 0.082 0.000 1.162 390 G CA 0.761 45.916 45.100 0.092 0.000 0.777 390 G HN 0.388 nan 8.290 nan 0.000 0.539 391 D N 0.345 120.837 120.400 0.155 0.000 2.123 391 D HA -0.103 4.533 4.640 -0.006 0.000 0.196 391 D C 2.786 179.096 176.300 0.017 0.000 0.992 391 D CA 0.771 54.878 54.000 0.177 0.000 0.833 391 D CB -0.479 40.526 40.800 0.342 0.000 0.954 391 D HN 0.159 nan 8.370 nan 0.000 0.455 392 V N 0.946 120.730 119.914 -0.218 0.000 2.252 392 V HA -0.258 3.858 4.120 -0.006 0.000 0.249 392 V C 2.715 178.697 176.094 -0.186 0.000 1.056 392 V CA 1.358 63.455 62.300 -0.339 0.000 1.022 392 V CB -0.531 31.150 31.823 -0.235 0.000 0.641 392 V HN 0.060 nan 8.190 nan 0.000 0.445 393 V N 0.470 120.267 119.914 -0.196 0.000 2.343 393 V HA -0.156 3.960 4.120 -0.006 0.000 0.247 393 V C 2.515 178.538 176.094 -0.119 0.000 1.051 393 V CA 2.202 64.331 62.300 -0.284 0.000 1.036 393 V CB -1.197 30.273 31.823 -0.587 0.000 0.654 393 V HN 0.632 nan 8.190 nan 0.000 0.451 394 G N -0.974 107.836 108.800 0.016 0.000 2.464 394 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.217 394 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.217 394 G C 1.185 176.159 174.900 0.123 0.000 1.138 394 G CA 0.606 45.827 45.100 0.200 0.000 0.793 394 G HN 0.474 nan 8.290 nan 0.000 0.539 395 D N -0.369 120.038 120.400 0.012 0.000 2.097 395 D HA -0.094 4.542 4.640 -0.006 0.000 0.197 395 D C 1.907 177.972 176.300 -0.392 0.000 0.984 395 D CA 0.610 54.588 54.000 -0.037 0.000 0.826 395 D CB -0.301 40.611 40.800 0.185 0.000 0.973 395 D HN 0.281 nan 8.370 nan 0.000 0.460 396 Y N 2.011 121.712 120.300 -0.999 0.000 2.114 396 Y HA -0.126 4.420 4.550 -0.007 0.000 0.284 396 Y C 1.807 177.358 175.900 -0.582 0.000 1.143 396 Y CA 1.488 58.863 58.100 -1.208 0.000 1.135 396 Y CB -0.371 37.247 38.460 -1.404 0.000 0.980 396 Y HN -0.072 nan 8.280 nan 0.000 0.499 397 N N -1.222 117.119 118.700 -0.598 0.000 2.333 397 N HA -0.065 4.671 4.740 -0.006 0.000 0.178 397 N C 1.216 176.225 175.510 -0.834 0.000 1.018 397 N CA 1.498 54.072 53.050 -0.793 0.000 0.882 397 N CB -0.109 37.858 38.487 -0.866 0.000 0.984 397 N HN 0.369 nan 8.380 nan 0.000 0.434 398 F N 0.108 120.019 119.950 -0.064 0.000 2.463 398 F HA 0.347 4.870 4.527 -0.007 0.000 0.271 398 F C 2.156 177.970 175.800 0.024 0.000 0.888 398 F CA -0.375 57.646 58.000 0.034 0.000 1.149 398 F CB -0.216 38.838 39.000 0.089 0.000 1.071 398 F HN -0.207 nan 8.300 nan 0.000 0.802 399 I N 0.088 120.800 120.570 0.236 0.000 2.133 399 I HA -0.288 3.878 4.170 -0.006 0.000 0.238 399 I C 2.134 178.331 176.117 0.133 0.000 1.074 399 I CA 1.417 62.849 61.300 0.218 0.000 1.342 399 I CB -0.541 37.594 38.000 0.225 0.000 1.053 399 I HN 0.287 nan 8.210 nan 0.000 0.404 400 c N 0.867 119.519 118.600 0.086 0.000 2.446 400 c HA -0.035 4.531 4.570 -0.006 0.000 0.277 400 c C 0.155 174.267 174.090 0.036 0.000 1.275 400 c CA 0.581 56.964 56.329 0.090 0.000 1.727 400 c CB -2.064 40.553 42.510 0.178 0.000 2.010 400 c HN 0.376 nan 8.230 nan 0.000 0.486 401 P HA -0.015 nan 4.420 nan 0.000 0.221 401 P C 1.454 178.730 177.300 -0.041 0.000 1.150 401 P CA 2.023 65.066 63.100 -0.095 0.000 0.800 401 P CB -0.131 31.412 31.700 -0.262 0.000 0.787 402 A N -0.687 122.152 122.820 0.032 0.000 1.930 402 A HA -0.075 4.242 4.320 -0.006 0.000 0.215 402 A C 2.144 179.841 177.584 0.189 0.000 1.176 402 A CA 1.051 53.157 52.037 0.115 0.000 0.632 402 A CB -1.483 17.644 19.000 0.211 0.000 0.819 402 A HN 0.100 nan 8.150 nan 0.000 0.445 403 L N -0.825 120.437 121.223 0.064 0.000 2.056 403 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 403 L C 2.632 179.477 176.870 -0.042 0.000 1.078 403 L CA 1.728 56.462 54.840 -0.178 0.000 0.749 403 L CB -0.338 41.592 42.059 -0.215 0.000 0.901 403 L HN 0.489 nan 8.230 nan 0.000 0.433 404 E N 0.234 120.452 120.200 0.029 0.000 2.072 404 E HA -0.264 4.083 4.350 -0.006 0.000 0.191 404 E C 1.987 178.613 176.600 0.043 0.000 0.985 404 E CA 1.218 57.649 56.400 0.051 0.000 0.801 404 E CB -0.287 29.445 29.700 0.053 0.000 0.750 404 E HN 0.337 nan 8.360 nan 0.000 0.452 405 F N 0.717 120.603 119.950 -0.108 0.000 2.095 405 F HA -0.216 4.308 4.527 -0.005 0.000 0.298 405 F C 2.118 177.886 175.800 -0.053 0.000 1.104 405 F CA 2.126 60.040 58.000 -0.144 0.000 1.232 405 F CB -0.700 38.134 39.000 -0.277 0.000 0.987 405 F HN 0.007 nan 8.300 nan 0.000 0.475 406 T N 0.991 115.546 114.554 0.002 0.000 2.777 406 T HA -0.174 4.173 4.350 -0.006 0.000 0.266 406 T C 1.856 176.527 174.700 -0.048 0.000 1.040 406 T CA 1.754 63.777 62.100 -0.129 0.000 1.141 406 T CB -0.217 68.441 68.868 -0.350 0.000 0.868 406 T HN 0.281 nan 8.240 nan 0.000 0.444 407 K N 1.193 121.640 120.400 0.077 0.000 1.991 407 K HA -0.078 4.238 4.320 -0.006 0.000 0.212 407 K C 2.439 179.125 176.600 0.143 0.000 1.049 407 K CA 1.030 57.472 56.287 0.258 0.000 0.932 407 K CB -0.129 32.500 32.500 0.215 0.000 0.717 407 K HN 0.182 nan 8.250 nan 0.000 0.441 408 K N 0.576 121.014 120.400 0.063 0.000 2.063 408 K HA -0.148 4.169 4.320 -0.006 0.000 0.208 408 K C 2.127 178.809 176.600 0.136 0.000 1.048 408 K CA 1.214 57.560 56.287 0.098 0.000 0.928 408 K CB -0.437 32.110 32.500 0.078 0.000 0.713 408 K HN 0.133 nan 8.250 nan 0.000 0.442 409 F N 2.540 122.321 119.950 -0.282 0.000 2.134 409 F HA -0.240 4.283 4.527 -0.006 0.000 0.299 409 F C 2.598 178.442 175.800 0.073 0.000 1.097 409 F CA 1.901 59.680 58.000 -0.368 0.000 1.264 409 F CB -0.195 38.301 39.000 -0.840 0.000 1.001 409 F HN 0.073 nan 8.300 nan 0.000 0.479 410 S N -0.886 114.973 115.700 0.264 0.000 2.481 410 S HA -0.142 4.325 4.470 -0.006 0.000 0.231 410 S C 1.588 176.280 174.600 0.154 0.000 0.996 410 S CA 1.023 59.375 58.200 0.252 0.000 0.942 410 S CB -0.635 62.732 63.200 0.278 0.000 0.768 410 S HN 0.574 nan 8.310 nan 0.000 0.520 411 E N -0.373 119.898 120.200 0.120 0.000 2.478 411 E HA 0.001 4.347 4.350 -0.006 0.000 0.198 411 E C 0.087 176.529 176.600 -0.264 0.000 1.046 411 E CA 0.455 56.810 56.400 -0.075 0.000 0.870 411 E CB -0.060 29.563 29.700 -0.128 0.000 0.818 411 E HN 0.783 nan 8.360 nan 0.000 0.527 412 W N -0.314 120.992 121.300 0.010 0.000 3.239 412 W HA 0.285 4.945 4.660 0.000 0.000 0.368 412 W C 1.163 177.654 176.519 -0.048 0.000 1.154 412 W CA 0.399 57.717 57.345 -0.046 0.000 1.860 412 W CB 1.017 30.408 29.460 -0.115 0.000 1.094 412 W HN 0.085 nan 8.180 nan 0.000 0.643 413 G N 0.214 109.075 108.800 0.103 0.000 2.184 413 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.206 413 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.206 413 G C -0.024 174.937 174.900 0.101 0.000 0.995 413 G CA -0.548 44.595 45.100 0.072 0.000 0.651 413 G HN 0.270 nan 8.290 nan 0.000 0.511 414 N N 0.764 119.557 118.700 0.155 0.000 2.466 414 N HA 0.526 5.263 4.740 -0.006 0.000 0.294 414 N C -0.202 175.406 175.510 0.164 0.000 1.129 414 N CA -0.762 52.402 53.050 0.190 0.000 0.931 414 N CB 0.481 39.158 38.487 0.318 0.000 1.193 414 N HN 0.135 nan 8.380 nan 0.000 0.500 415 N N 0.836 119.602 118.700 0.110 0.000 2.458 415 N HA 0.335 5.071 4.740 -0.006 0.000 0.258 415 N C -1.024 174.433 175.510 -0.089 0.000 1.219 415 N CA 0.165 53.187 53.050 -0.047 0.000 0.902 415 N CB 0.620 39.109 38.487 0.003 0.000 1.076 415 N HN 0.558 nan 8.380 nan 0.000 0.455 416 A N 1.765 124.352 122.820 -0.387 0.000 2.520 416 A HA 0.748 5.064 4.320 -0.006 0.000 0.298 416 A C -1.542 175.732 177.584 -0.515 0.000 1.051 416 A CA -0.647 51.260 52.037 -0.216 0.000 0.690 416 A CB 0.837 19.861 19.000 0.040 0.000 1.281 416 A HN 0.450 nan 8.150 nan 0.000 0.402 417 F N 0.689 120.603 119.950 -0.061 0.000 2.540 417 F HA 0.692 5.217 4.527 -0.005 0.000 0.317 417 F C -0.653 175.251 175.800 0.173 0.000 1.104 417 F CA -0.557 57.375 58.000 -0.114 0.000 0.913 417 F CB 2.142 40.566 39.000 -0.960 0.000 1.170 417 F HN 0.543 nan 8.300 nan 0.000 0.450 418 F N 4.074 124.426 119.950 0.670 0.000 2.507 418 F HA 0.597 5.120 4.527 -0.006 0.000 0.325 418 F C -1.106 175.176 175.800 0.804 0.000 1.116 418 F CA -1.250 57.031 58.000 0.469 0.000 0.930 418 F CB 1.146 40.221 39.000 0.126 0.000 1.146 418 F HN 0.438 nan 8.300 nan 0.000 0.447 419 Y N 3.792 124.256 120.300 0.274 0.000 2.509 419 Y HA 0.635 5.181 4.550 -0.007 0.000 0.341 419 Y C -1.996 174.149 175.900 0.408 0.000 1.038 419 Y CA -1.783 56.526 58.100 0.348 0.000 1.089 419 Y CB 0.895 39.513 38.460 0.263 0.000 1.241 419 Y HN 0.565 nan 8.280 nan 0.000 0.468 420 Y N 4.069 124.684 120.300 0.525 0.000 2.388 420 Y HA 0.391 4.937 4.550 -0.006 0.000 0.328 420 Y C -1.639 174.535 175.900 0.455 0.000 0.963 420 Y CA -2.615 55.744 58.100 0.432 0.000 1.240 420 Y CB 0.445 39.207 38.460 0.504 0.000 1.118 420 Y HN 0.742 nan 8.280 nan 0.000 0.484 421 F N 5.999 126.027 119.950 0.130 0.000 2.444 421 F HA 0.270 4.793 4.527 -0.007 0.000 0.360 421 F C 0.590 176.236 175.800 -0.257 0.000 1.106 421 F CA 0.397 58.397 58.000 -0.001 0.000 1.170 421 F CB 0.654 39.727 39.000 0.123 0.000 1.113 421 F HN 0.626 nan 8.300 nan 0.000 0.521 422 E N 3.112 122.953 120.200 -0.599 0.000 2.583 422 E HA -0.024 4.323 4.350 -0.006 0.000 0.213 422 E C -0.693 175.615 176.600 -0.488 0.000 0.989 422 E CA -0.159 55.972 56.400 -0.449 0.000 0.991 422 E CB 0.248 29.807 29.700 -0.235 0.000 1.040 422 E HN 0.560 nan 8.360 nan 0.000 0.481 423 H N 1.393 119.843 119.070 -1.034 0.000 2.652 423 H HA 0.223 4.775 4.556 -0.007 0.000 0.298 423 H C -0.261 174.840 175.328 -0.379 0.000 1.076 423 H CA -0.558 55.060 56.048 -0.717 0.000 1.360 423 H CB 0.499 29.736 29.762 -0.876 0.000 1.421 423 H HN -0.156 nan 8.280 nan 0.000 0.464 424 R N 4.399 124.461 120.500 -0.731 0.000 2.296 424 R HA 0.086 4.422 4.340 -0.006 0.000 0.323 424 R C -0.245 175.752 176.300 -0.506 0.000 1.067 424 R CA -0.153 55.672 56.100 -0.458 0.000 0.946 424 R CB 0.302 30.438 30.300 -0.274 0.000 0.991 424 R HN 0.700 nan 8.270 nan 0.000 0.448 425 S N 2.421 118.132 115.700 0.018 0.000 2.626 425 S HA -0.093 4.373 4.470 -0.006 0.000 0.303 425 S C 1.511 176.231 174.600 0.199 0.000 1.256 425 S CA 0.376 58.794 58.200 0.364 0.000 1.069 425 S CB 0.501 63.976 63.200 0.459 0.000 0.807 425 S HN 0.812 nan 8.310 nan 0.000 0.500 426 S N 4.429 120.311 115.700 0.304 0.000 2.419 426 S HA -0.110 4.356 4.470 -0.006 0.000 0.235 426 S C 1.080 175.721 174.600 0.068 0.000 1.019 426 S CA 1.044 59.339 58.200 0.158 0.000 0.982 426 S CB -0.313 62.998 63.200 0.186 0.000 0.789 426 S HN 0.846 nan 8.310 nan 0.000 0.490 427 K N 0.842 121.280 120.400 0.063 0.000 2.410 427 K HA 0.347 4.663 4.320 -0.006 0.000 0.200 427 K C 0.053 176.644 176.600 -0.015 0.000 1.023 427 K CA -0.321 55.944 56.287 -0.037 0.000 1.149 427 K CB 0.069 32.460 32.500 -0.181 0.000 0.859 427 K HN 0.320 nan 8.250 nan 0.000 0.514 428 L N 3.624 124.847 121.223 0.001 0.000 2.559 428 L HA 0.013 4.349 4.340 -0.006 0.000 0.274 428 L C -1.393 175.441 176.870 -0.060 0.000 1.205 428 L CA -0.454 54.349 54.840 -0.062 0.000 0.907 428 L CB 0.782 42.786 42.059 -0.092 0.000 1.153 428 L HN 0.060 nan 8.230 nan 0.000 0.490 429 P HA -0.031 nan 4.420 nan 0.000 0.230 429 P C -0.205 177.075 177.300 -0.034 0.000 1.168 429 P CA 0.409 63.425 63.100 -0.139 0.000 0.793 429 P CB 0.192 31.657 31.700 -0.391 0.000 0.851 430 W N 2.636 123.931 121.300 -0.009 0.000 2.150 430 W HA 0.235 4.892 4.660 -0.006 0.000 0.341 430 W C -1.588 174.826 176.519 -0.176 0.000 1.276 430 W CA -1.887 55.424 57.345 -0.057 0.000 1.238 430 W CB -0.599 28.738 29.460 -0.206 0.000 1.128 430 W HN -0.094 nan 8.180 nan 0.000 0.581 431 P HA -0.023 nan 4.420 nan 0.000 0.273 431 P C 0.410 177.612 177.300 -0.164 0.000 1.250 431 P CA 0.140 63.193 63.100 -0.079 0.000 0.793 431 P CB 0.852 32.527 31.700 -0.042 0.000 1.011 432 E N 0.500 120.678 120.200 -0.037 0.000 2.153 432 E HA -0.129 4.217 4.350 -0.006 0.000 0.194 432 E C 1.792 178.410 176.600 0.030 0.000 0.988 432 E CA 1.322 57.721 56.400 -0.002 0.000 0.811 432 E CB -0.338 29.394 29.700 0.054 0.000 0.746 432 E HN 0.695 nan 8.360 nan 0.000 0.466 433 W N -0.047 121.283 121.300 0.049 0.000 2.525 433 W HA -0.049 4.607 4.660 -0.007 0.000 0.259 433 W C 1.304 177.862 176.519 0.064 0.000 1.253 433 W CA 0.340 57.719 57.345 0.058 0.000 1.262 433 W CB -0.647 28.856 29.460 0.072 0.000 1.122 433 W HN -0.049 nan 8.180 nan 0.000 0.607 434 M N 1.308 120.597 119.600 -0.518 0.000 2.556 434 M HA 0.193 4.669 4.480 -0.006 0.000 0.245 434 M C 1.693 177.849 176.300 -0.239 0.000 1.128 434 M CA 1.103 56.041 55.300 -0.603 0.000 1.069 434 M CB -0.580 31.473 32.600 -0.913 0.000 1.469 434 M HN 0.114 nan 8.290 nan 0.000 0.494 435 G N 1.065 109.787 108.800 -0.130 0.000 2.596 435 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.295 435 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.295 435 G C -0.117 174.731 174.900 -0.087 0.000 1.240 435 G CA -0.203 44.860 45.100 -0.061 0.000 0.985 435 G HN 0.225 nan 8.290 nan 0.000 0.555 436 V N 1.985 121.871 119.914 -0.047 0.000 2.326 436 V HA 0.395 4.512 4.120 -0.006 0.000 0.249 436 V C 1.077 177.191 176.094 0.034 0.000 1.114 436 V CA 0.503 62.802 62.300 -0.002 0.000 1.028 436 V CB 0.215 32.032 31.823 -0.011 0.000 1.170 436 V HN 0.501 nan 8.190 nan 0.000 0.494 437 M N 2.520 122.136 119.600 0.027 0.000 2.247 437 M HA 0.332 4.808 4.480 -0.006 0.000 0.326 437 M C 0.475 176.818 176.300 0.072 0.000 1.134 437 M CA -0.635 54.654 55.300 -0.017 0.000 1.136 437 M CB 0.581 33.105 32.600 -0.126 0.000 1.454 437 M HN 0.649 nan 8.290 nan 0.000 0.467 438 H N 0.378 119.332 119.070 -0.193 0.000 3.125 438 H HA 0.188 4.740 4.556 -0.007 0.000 0.310 438 H C 0.897 176.069 175.328 -0.260 0.000 0.980 438 H CA 2.023 57.890 56.048 -0.301 0.000 1.422 438 H CB 0.148 29.602 29.762 -0.512 0.000 1.432 438 H HN 0.742 nan 8.280 nan 0.000 0.577 439 G N 3.486 111.897 108.800 -0.647 0.000 2.218 439 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.216 439 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.216 439 G C 0.349 174.987 174.900 -0.436 0.000 0.994 439 G CA 0.220 44.899 45.100 -0.701 0.000 0.637 439 G HN 0.625 nan 8.290 nan 0.000 0.505 440 Y N 1.436 121.724 120.300 -0.020 0.000 2.625 440 Y HA 0.318 4.864 4.550 -0.007 0.000 0.285 440 Y C 2.049 177.932 175.900 -0.029 0.000 1.168 440 Y CA 0.572 58.735 58.100 0.105 0.000 1.250 440 Y CB 0.579 39.145 38.460 0.176 0.000 1.130 440 Y HN 0.427 nan 8.280 nan 0.000 0.526 441 E N -0.068 119.946 120.200 -0.311 0.000 2.431 441 E HA -0.007 4.340 4.350 -0.006 0.000 0.200 441 E C 1.473 177.921 176.600 -0.255 0.000 0.995 441 E CA 0.502 56.422 56.400 -0.801 0.000 0.915 441 E CB -0.338 28.449 29.700 -1.522 0.000 0.930 441 E HN 0.547 nan 8.360 nan 0.000 0.496 442 I N 2.721 123.242 120.570 -0.081 0.000 2.163 442 I HA -0.296 3.870 4.170 -0.006 0.000 0.243 442 I C 2.651 178.807 176.117 0.065 0.000 1.085 442 I CA 2.137 63.465 61.300 0.048 0.000 1.347 442 I CB -0.525 37.580 38.000 0.175 0.000 1.044 442 I HN 0.211 nan 8.210 nan 0.000 0.408 443 E N 1.131 121.347 120.200 0.026 0.000 2.204 443 E HA -0.212 4.134 4.350 -0.006 0.000 0.195 443 E C 2.033 178.484 176.600 -0.249 0.000 0.990 443 E CA 1.307 57.645 56.400 -0.104 0.000 0.821 443 E CB -0.475 29.165 29.700 -0.100 0.000 0.750 443 E HN 0.418 nan 8.360 nan 0.000 0.477 444 F N 1.450 121.288 119.950 -0.186 0.000 2.163 444 F HA -0.082 4.442 4.527 -0.006 0.000 0.297 444 F C 2.446 178.038 175.800 -0.345 0.000 1.094 444 F CA 0.711 58.560 58.000 -0.251 0.000 1.290 444 F CB -0.474 38.440 39.000 -0.144 0.000 1.017 444 F HN -0.136 nan 8.300 nan 0.000 0.483 445 V N -0.837 118.923 119.914 -0.257 0.000 2.343 445 V HA -0.299 3.817 4.120 -0.006 0.000 0.247 445 V C 1.965 177.806 176.094 -0.421 0.000 1.051 445 V CA 1.731 63.709 62.300 -0.536 0.000 1.036 445 V CB -0.742 30.722 31.823 -0.598 0.000 0.654 445 V HN 0.223 nan 8.190 nan 0.000 0.451 446 F N 0.273 120.081 119.950 -0.237 0.000 2.780 446 F HA 0.344 4.868 4.527 -0.006 0.000 0.299 446 F C 1.868 177.592 175.800 -0.126 0.000 1.146 446 F CA 0.905 58.807 58.000 -0.164 0.000 1.428 446 F CB 0.039 38.909 39.000 -0.216 0.000 1.115 446 F HN 0.297 nan 8.300 nan 0.000 0.583 447 G N 0.134 108.852 108.800 -0.136 0.000 2.132 447 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.234 447 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.234 447 G C 1.073 175.639 174.900 -0.556 0.000 0.989 447 G CA 0.308 45.255 45.100 -0.256 0.000 0.676 447 G HN 0.347 nan 8.290 nan 0.000 0.522 448 L N -0.420 120.469 121.223 -0.557 0.000 2.127 448 L HA -0.052 4.284 4.340 -0.006 0.000 0.211 448 L C -0.103 176.401 176.870 -0.610 0.000 1.089 448 L CA 1.785 56.237 54.840 -0.646 0.000 0.757 448 L CB -1.265 40.579 42.059 -0.359 0.000 0.899 448 L HN 0.194 nan 8.230 nan 0.000 0.434 449 P HA -0.070 nan 4.420 nan 0.000 0.237 449 P C 1.734 178.777 177.300 -0.428 0.000 1.178 449 P CA 0.844 63.400 63.100 -0.906 0.000 0.766 449 P CB 0.104 31.044 31.700 -1.268 0.000 0.876 450 L N -0.959 120.035 121.223 -0.382 0.000 2.291 450 L HA -0.051 4.285 4.340 -0.006 0.000 0.214 450 L C 1.220 177.958 176.870 -0.220 0.000 1.120 450 L CA 0.611 55.270 54.840 -0.303 0.000 0.799 450 L CB -0.775 41.140 42.059 -0.240 0.000 0.925 450 L HN -0.034 nan 8.230 nan 0.000 0.446 451 E N 0.981 121.145 120.200 -0.060 0.000 2.081 451 E HA 0.003 4.349 4.350 -0.006 0.000 0.270 451 E C 1.027 177.666 176.600 0.064 0.000 1.180 451 E CA 0.120 56.603 56.400 0.139 0.000 0.926 451 E CB 0.469 30.229 29.700 0.101 0.000 1.035 451 E HN 0.126 nan 8.360 nan 0.000 0.418 452 R N 3.542 124.063 120.500 0.035 0.000 2.115 452 R HA -0.024 4.313 4.340 -0.006 0.000 0.230 452 R C 1.444 177.766 176.300 0.037 0.000 1.111 452 R CA 0.651 56.761 56.100 0.016 0.000 0.976 452 R CB -0.070 30.219 30.300 -0.019 0.000 0.870 452 R HN 0.396 nan 8.270 nan 0.000 0.445 453 R N 1.031 121.566 120.500 0.060 0.000 2.350 453 R HA -0.175 4.162 4.340 -0.006 0.000 0.246 453 R C 0.457 176.767 176.300 0.016 0.000 1.182 453 R CA 1.235 57.359 56.100 0.041 0.000 1.030 453 R CB -0.438 29.898 30.300 0.060 0.000 0.861 453 R HN 0.347 nan 8.270 nan 0.000 0.483 454 D N -0.752 119.662 120.400 0.024 0.000 2.395 454 D HA 0.018 4.654 4.640 -0.006 0.000 0.213 454 D C -0.045 176.179 176.300 -0.128 0.000 1.110 454 D CA -0.092 53.896 54.000 -0.021 0.000 0.835 454 D CB 0.429 41.261 40.800 0.053 0.000 0.965 454 D HN -0.153 nan 8.370 nan 0.000 0.505 455 Q N -1.832 117.921 119.800 -0.078 0.000 2.385 455 Q HA -0.231 4.106 4.340 -0.006 0.000 0.215 455 Q C -1.014 174.904 176.000 -0.137 0.000 0.671 455 Q CA 0.695 56.428 55.803 -0.116 0.000 1.335 455 Q CB -2.498 26.138 28.738 -0.170 0.000 1.425 455 Q HN 0.519 nan 8.270 nan 0.000 0.781 456 Y N 0.861 121.137 120.300 -0.039 0.000 2.304 456 Y HA 0.323 4.870 4.550 -0.006 0.000 0.327 456 Y C 1.696 177.587 175.900 -0.014 0.000 1.209 456 Y CA 0.134 58.219 58.100 -0.025 0.000 1.299 456 Y CB 0.703 39.114 38.460 -0.081 0.000 1.249 456 Y HN 0.104 nan 8.280 nan 0.000 0.519 457 T N -1.110 113.560 114.554 0.193 0.000 2.791 457 T HA -0.016 4.330 4.350 -0.006 0.000 0.323 457 T C 1.190 175.930 174.700 0.066 0.000 1.082 457 T CA -0.648 61.516 62.100 0.107 0.000 1.084 457 T CB 0.741 69.672 68.868 0.105 0.000 0.992 457 T HN 0.696 nan 8.240 nan 0.000 0.547 458 K N 1.269 121.686 120.400 0.029 0.000 2.063 458 K HA -0.018 4.298 4.320 -0.006 0.000 0.208 458 K C 2.393 178.984 176.600 -0.016 0.000 1.048 458 K CA 1.781 58.066 56.287 -0.003 0.000 0.928 458 K CB -1.110 31.386 32.500 -0.007 0.000 0.713 458 K HN 0.777 nan 8.250 nan 0.000 0.442 459 A N 0.482 123.299 122.820 -0.005 0.000 2.015 459 A HA -0.112 4.204 4.320 -0.006 0.000 0.219 459 A C 1.853 179.398 177.584 -0.064 0.000 1.163 459 A CA 1.509 53.526 52.037 -0.034 0.000 0.646 459 A CB -0.395 18.590 19.000 -0.024 0.000 0.806 459 A HN 0.495 nan 8.150 nan 0.000 0.448 460 E N -0.454 119.733 120.200 -0.022 0.000 2.072 460 E HA -0.198 4.148 4.350 -0.006 0.000 0.191 460 E C 1.992 178.543 176.600 -0.083 0.000 0.985 460 E CA 1.024 57.426 56.400 0.004 0.000 0.801 460 E CB -0.170 29.614 29.700 0.140 0.000 0.750 460 E HN 0.811 nan 8.360 nan 0.000 0.452 461 E N 0.845 120.973 120.200 -0.120 0.000 2.070 461 E HA -0.235 4.111 4.350 -0.006 0.000 0.197 461 E C 2.054 178.580 176.600 -0.123 0.000 1.004 461 E CA 1.096 57.400 56.400 -0.161 0.000 0.805 461 E CB 0.079 29.701 29.700 -0.131 0.000 0.744 461 E HN 0.136 nan 8.360 nan 0.000 0.451 462 I N 0.904 121.422 120.570 -0.087 0.000 2.202 462 I HA -0.221 3.945 4.170 -0.006 0.000 0.242 462 I C 2.618 178.696 176.117 -0.065 0.000 1.091 462 I CA 0.681 61.938 61.300 -0.071 0.000 1.368 462 I CB -1.130 36.834 38.000 -0.059 0.000 1.058 462 I HN 0.299 nan 8.210 nan 0.000 0.410 463 L N 0.725 121.907 121.223 -0.069 0.000 2.042 463 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 463 L C 2.756 179.625 176.870 -0.002 0.000 1.076 463 L CA 2.284 57.083 54.840 -0.068 0.000 0.749 463 L CB -0.760 41.203 42.059 -0.160 0.000 0.893 463 L HN 0.222 nan 8.230 nan 0.000 0.432 464 S N -1.184 114.535 115.700 0.032 0.000 2.406 464 S HA -0.179 4.287 4.470 -0.006 0.000 0.228 464 S C 2.237 176.787 174.600 -0.083 0.000 1.020 464 S CA 0.913 59.110 58.200 -0.004 0.000 0.965 464 S CB -0.357 62.727 63.200 -0.193 0.000 0.798 464 S HN 0.513 nan 8.310 nan 0.000 0.488 465 R N 1.422 121.871 120.500 -0.084 0.000 2.092 465 R HA 0.085 4.421 4.340 -0.006 0.000 0.231 465 R C 2.501 178.785 176.300 -0.027 0.000 1.119 465 R CA 2.013 58.073 56.100 -0.066 0.000 0.970 465 R CB -1.271 28.985 30.300 -0.073 0.000 0.864 465 R HN 0.418 nan 8.270 nan 0.000 0.440 466 S N -0.411 115.277 115.700 -0.020 0.000 2.368 466 S HA -0.035 4.431 4.470 -0.006 0.000 0.224 466 S C 1.904 176.533 174.600 0.050 0.000 1.029 466 S CA 1.348 59.559 58.200 0.018 0.000 0.988 466 S CB -0.241 62.964 63.200 0.009 0.000 0.838 466 S HN 0.403 nan 8.310 nan 0.000 0.462 467 I N 1.049 121.612 120.570 -0.012 0.000 2.226 467 I HA -0.128 4.038 4.170 -0.006 0.000 0.245 467 I C 2.307 178.410 176.117 -0.023 0.000 1.100 467 I CA 0.896 62.154 61.300 -0.070 0.000 1.374 467 I CB -0.471 37.325 38.000 -0.340 0.000 1.057 467 I HN 0.194 nan 8.210 nan 0.000 0.413 468 V N 1.205 121.074 119.914 -0.076 0.000 2.287 468 V HA -0.321 3.795 4.120 -0.006 0.000 0.248 468 V C 2.576 178.716 176.094 0.077 0.000 1.053 468 V CA 2.178 64.457 62.300 -0.034 0.000 1.027 468 V CB -0.654 31.139 31.823 -0.052 0.000 0.646 468 V HN 0.379 nan 8.190 nan 0.000 0.447 469 K N 0.663 121.111 120.400 0.080 0.000 2.057 469 K HA -0.164 4.152 4.320 -0.006 0.000 0.207 469 K C 2.182 178.885 176.600 0.172 0.000 1.049 469 K CA 1.643 57.995 56.287 0.109 0.000 0.931 469 K CB -0.356 32.197 32.500 0.088 0.000 0.714 469 K HN 0.411 nan 8.250 nan 0.000 0.440 470 R N -1.184 119.469 120.500 0.256 0.000 2.092 470 R HA -0.059 4.277 4.340 -0.006 0.000 0.231 470 R C 2.391 178.883 176.300 0.321 0.000 1.119 470 R CA 1.433 57.729 56.100 0.327 0.000 0.970 470 R CB -0.432 30.165 30.300 0.496 0.000 0.864 470 R HN 0.360 nan 8.270 nan 0.000 0.440 471 W N 0.651 121.954 121.300 0.006 0.000 2.388 471 W HA -0.095 4.562 4.660 -0.005 0.000 0.294 471 W C 2.253 178.745 176.519 -0.045 0.000 1.212 471 W CA 0.966 58.287 57.345 -0.040 0.000 1.271 471 W CB -0.016 29.370 29.460 -0.123 0.000 1.126 471 W HN 0.222 nan 8.180 nan 0.000 0.535 472 A N 0.174 123.079 122.820 0.140 0.000 1.930 472 A HA -0.155 4.161 4.320 -0.006 0.000 0.215 472 A C 1.706 179.247 177.584 -0.071 0.000 1.176 472 A CA 1.345 53.382 52.037 0.001 0.000 0.632 472 A CB -0.860 18.141 19.000 0.001 0.000 0.819 472 A HN 0.161 nan 8.150 nan 0.000 0.445 473 N N -0.669 118.042 118.700 0.018 0.000 2.120 473 N HA -0.132 4.604 4.740 -0.006 0.000 0.188 473 N C 1.374 176.856 175.510 -0.047 0.000 1.024 473 N CA 1.362 54.426 53.050 0.023 0.000 0.852 473 N CB -0.610 37.983 38.487 0.176 0.000 1.003 473 N HN 0.510 nan 8.380 nan 0.000 0.424 474 F N 1.660 121.497 119.950 -0.188 0.000 2.095 474 F HA -0.177 4.345 4.527 -0.008 0.000 0.298 474 F C 2.143 177.808 175.800 -0.223 0.000 1.104 474 F CA 1.572 59.407 58.000 -0.276 0.000 1.232 474 F CB -0.469 38.278 39.000 -0.422 0.000 0.987 474 F HN 0.046 nan 8.300 nan 0.000 0.475 475 A N 0.265 122.942 122.820 -0.237 0.000 1.877 475 A HA -0.191 4.125 4.320 -0.006 0.000 0.216 475 A C 2.210 179.565 177.584 -0.382 0.000 1.186 475 A CA 1.958 53.811 52.037 -0.306 0.000 0.620 475 A CB -0.636 18.261 19.000 -0.172 0.000 0.822 475 A HN 0.494 nan 8.150 nan 0.000 0.443 476 K N -2.022 118.085 120.400 -0.487 0.000 2.167 476 K HA -0.019 4.297 4.320 -0.006 0.000 0.203 476 K C 0.884 177.118 176.600 -0.610 0.000 1.052 476 K CA 1.519 57.390 56.287 -0.693 0.000 0.956 476 K CB -0.139 31.579 32.500 -1.303 0.000 0.735 476 K HN 0.733 nan 8.250 nan 0.000 0.451 477 Y N -1.300 118.904 120.300 -0.161 0.000 2.563 477 Y HA 0.252 4.798 4.550 -0.007 0.000 0.250 477 Y C 0.988 176.779 175.900 -0.182 0.000 1.126 477 Y CA -0.306 57.715 58.100 -0.132 0.000 1.231 477 Y CB 1.593 40.008 38.460 -0.076 0.000 1.288 477 Y HN 0.130 nan 8.280 nan 0.000 0.537 478 G N 1.768 110.408 108.800 -0.267 0.000 2.160 478 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.251 478 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.251 478 G C -0.452 174.359 174.900 -0.147 0.000 1.008 478 G CA 0.324 45.178 45.100 -0.409 0.000 0.724 478 G HN 0.342 nan 8.290 nan 0.000 0.514 479 N N -0.257 118.365 118.700 -0.129 0.000 2.549 479 N HA 0.397 5.133 4.740 -0.006 0.000 0.290 479 N C -2.835 172.527 175.510 -0.246 0.000 1.122 479 N CA -1.585 51.331 53.050 -0.223 0.000 0.885 479 N CB 2.429 40.899 38.487 -0.028 0.000 1.455 479 N HN -0.039 nan 8.380 nan 0.000 0.521 480 P HA 0.131 nan 4.420 nan 0.000 0.220 480 P C -0.655 176.651 177.300 0.010 0.000 1.778 480 P CA -0.128 62.786 63.100 -0.310 0.000 0.912 480 P CB 0.095 31.280 31.700 -0.858 0.000 1.861 481 Q N 0.650 120.481 119.800 0.051 0.000 2.222 481 Q HA 0.285 4.621 4.340 -0.006 0.000 0.252 481 Q C 0.178 176.272 176.000 0.156 0.000 0.926 481 Q CA -0.313 55.579 55.803 0.147 0.000 0.899 481 Q CB 1.640 30.447 28.738 0.115 0.000 1.250 481 Q HN 0.180 nan 8.270 nan 0.000 0.441 482 E N 1.812 122.108 120.200 0.160 0.000 2.035 482 E HA 0.126 4.473 4.350 -0.006 0.000 0.271 482 E C 0.093 176.751 176.600 0.096 0.000 0.953 482 E CA -0.164 56.310 56.400 0.123 0.000 0.777 482 E CB 0.699 30.468 29.700 0.114 0.000 1.104 482 E HN 0.694 nan 8.360 nan 0.000 0.408 483 T N 0.853 115.456 114.554 0.081 0.000 3.065 483 T HA 0.049 4.395 4.350 -0.006 0.000 0.252 483 T C 1.202 175.931 174.700 0.048 0.000 1.099 483 T CA 0.430 62.568 62.100 0.063 0.000 1.063 483 T CB 0.230 69.127 68.868 0.049 0.000 0.948 483 T HN 0.334 nan 8.240 nan 0.000 0.506 484 Q N 0.757 120.584 119.800 0.046 0.000 2.373 484 Q HA 0.223 4.559 4.340 -0.006 0.000 0.210 484 Q C 0.475 176.492 176.000 0.029 0.000 0.913 484 Q CA 0.358 56.181 55.803 0.034 0.000 0.911 484 Q CB 0.304 29.062 28.738 0.032 0.000 1.040 484 Q HN 0.364 nan 8.270 nan 0.000 0.521 485 N N 1.506 120.225 118.700 0.032 0.000 2.538 485 N HA 0.079 4.815 4.740 -0.006 0.000 0.291 485 N C -1.149 174.375 175.510 0.024 0.000 1.323 485 N CA -0.056 53.008 53.050 0.023 0.000 0.934 485 N CB 0.529 39.027 38.487 0.018 0.000 1.255 485 N HN 0.074 nan 8.380 nan 0.000 0.509 486 N N -0.951 117.765 118.700 0.028 0.000 2.727 486 N HA -0.188 4.548 4.740 -0.006 0.000 0.249 486 N C -0.767 174.762 175.510 0.031 0.000 1.048 486 N CA 0.680 53.747 53.050 0.028 0.000 0.714 486 N CB -1.884 36.615 38.487 0.020 0.000 0.959 486 N HN 0.117 nan 8.380 nan 0.000 0.544 487 S N -0.240 115.485 115.700 0.043 0.000 2.584 487 S HA 0.312 4.779 4.470 -0.006 0.000 0.273 487 S C 0.705 175.339 174.600 0.056 0.000 1.311 487 S CA -0.506 57.722 58.200 0.047 0.000 1.034 487 S CB 0.858 64.096 63.200 0.063 0.000 0.939 487 S HN 0.284 nan 8.310 nan 0.000 0.513 488 T N 2.900 117.481 114.554 0.045 0.000 2.891 488 T HA -0.011 4.335 4.350 -0.006 0.000 0.296 488 T C 0.491 175.252 174.700 0.103 0.000 1.025 488 T CA 0.399 62.531 62.100 0.054 0.000 1.149 488 T CB 0.271 69.151 68.868 0.020 0.000 1.007 488 T HN 0.518 nan 8.240 nan 0.000 0.528 489 S N 2.783 118.558 115.700 0.126 0.000 2.548 489 S HA 0.226 4.692 4.470 -0.006 0.000 0.277 489 S C -0.625 174.152 174.600 0.295 0.000 1.315 489 S CA -0.775 57.541 58.200 0.193 0.000 1.050 489 S CB 0.144 63.440 63.200 0.161 0.000 0.918 489 S HN 0.644 nan 8.310 nan 0.000 0.497 490 W N 8.269 129.666 121.300 0.161 0.000 2.308 490 W HA 0.441 5.097 4.660 -0.008 0.000 0.311 490 W C -2.647 174.080 176.519 0.346 0.000 1.088 490 W CA -3.056 54.432 57.345 0.238 0.000 1.309 490 W CB 0.512 30.098 29.460 0.209 0.000 1.229 490 W HN 0.485 nan 8.180 nan 0.000 0.427 491 P HA 0.120 nan 4.420 nan 0.000 0.281 491 P C -0.091 177.490 177.300 0.469 0.000 1.249 491 P CA -0.161 63.225 63.100 0.478 0.000 0.810 491 P CB 1.564 33.453 31.700 0.314 0.000 1.008 492 V N 0.726 120.747 119.914 0.177 0.000 2.963 492 V HA 0.226 4.342 4.120 -0.006 0.000 0.306 492 V C -0.205 175.937 176.094 0.080 0.000 1.077 492 V CA -0.386 61.817 62.300 -0.162 0.000 1.124 492 V CB -0.368 31.249 31.823 -0.343 0.000 0.987 492 V HN 0.376 nan 8.190 nan 0.000 0.487 493 F N 4.231 124.124 119.950 -0.096 0.000 2.411 493 F HA 0.680 5.205 4.527 -0.004 0.000 0.355 493 F C 0.143 175.939 175.800 -0.006 0.000 1.117 493 F CA -0.387 57.638 58.000 0.041 0.000 1.139 493 F CB 0.776 39.851 39.000 0.125 0.000 1.120 493 F HN 0.528 nan 8.300 nan 0.000 0.493 494 K N 3.773 124.036 120.400 -0.228 0.000 2.318 494 K HA 0.374 4.690 4.320 -0.006 0.000 0.249 494 K C -0.372 176.036 176.600 -0.321 0.000 0.942 494 K CA -0.800 55.398 56.287 -0.149 0.000 0.808 494 K CB 1.964 34.391 32.500 -0.121 0.000 1.189 494 K HN 0.594 nan 8.250 nan 0.000 0.428 495 S N 0.762 116.395 115.700 -0.111 0.000 2.576 495 S HA 0.160 4.626 4.470 -0.006 0.000 0.272 495 S C 0.850 175.372 174.600 -0.130 0.000 1.352 495 S CA 1.131 59.270 58.200 -0.101 0.000 1.021 495 S CB 0.320 63.505 63.200 -0.026 0.000 0.887 495 S HN 0.860 nan 8.310 nan 0.000 0.542 496 T N 0.748 115.233 114.554 -0.116 0.000 13.969 496 T HA -0.284 4.062 4.350 -0.006 0.000 0.419 496 T C 0.992 175.609 174.700 -0.137 0.000 1.442 496 T CA 1.016 63.056 62.100 -0.100 0.000 2.340 496 T CB -1.892 66.931 68.868 -0.074 0.000 2.767 496 T HN 0.595 nan 8.240 nan 0.000 0.362 497 E N 2.185 122.286 120.200 -0.165 0.000 2.152 497 E HA 0.087 4.433 4.350 -0.006 0.000 0.192 497 E C 0.731 177.179 176.600 -0.254 0.000 0.983 497 E CA 0.740 57.042 56.400 -0.164 0.000 0.818 497 E CB -0.226 29.400 29.700 -0.123 0.000 0.758 497 E HN 0.813 nan 8.360 nan 0.000 0.467 498 Q N 0.974 120.451 119.800 -0.539 0.000 2.423 498 Q HA -0.217 4.119 4.340 -0.006 0.000 0.332 498 Q C -0.921 174.904 176.000 -0.291 0.000 1.355 498 Q CA 0.517 55.762 55.803 -0.931 0.000 0.947 498 Q CB -1.384 27.023 28.738 -0.551 0.000 1.189 498 Q HN 0.192 nan 8.270 nan 0.000 0.418 499 K N 1.227 121.539 120.400 -0.147 0.000 2.298 499 K HA 0.340 4.656 4.320 -0.006 0.000 0.280 499 K C -0.199 176.698 176.600 0.495 0.000 1.032 499 K CA -0.059 56.311 56.287 0.138 0.000 0.958 499 K CB 0.418 32.986 32.500 0.113 0.000 0.978 499 K HN 0.266 nan 8.250 nan 0.000 0.472 500 Y N -0.210 120.299 120.300 0.349 0.000 2.609 500 Y HA 0.653 5.199 4.550 -0.007 0.000 0.342 500 Y C -1.412 174.662 175.900 0.290 0.000 1.058 500 Y CA -1.728 56.680 58.100 0.515 0.000 1.055 500 Y CB 0.818 39.611 38.460 0.556 0.000 1.292 500 Y HN 0.331 nan 8.280 nan 0.000 0.476 501 L N 2.537 123.901 121.223 0.235 0.000 2.329 501 L HA 0.691 5.027 4.340 -0.006 0.000 0.279 501 L C -0.169 176.725 176.870 0.041 0.000 1.014 501 L CA -0.254 54.476 54.840 -0.183 0.000 0.814 501 L CB 1.927 43.432 42.059 -0.924 0.000 1.257 501 L HN 0.967 nan 8.230 nan 0.000 0.424 502 T N 3.144 117.714 114.554 0.027 0.000 2.845 502 T HA 0.607 4.953 4.350 -0.006 0.000 0.288 502 T C -0.292 174.415 174.700 0.012 0.000 0.980 502 T CA -0.620 61.579 62.100 0.164 0.000 1.071 502 T CB 0.640 69.617 68.868 0.182 0.000 0.941 502 T HN 0.507 nan 8.240 nan 0.000 0.487 503 L N 4.157 125.384 121.223 0.006 0.000 2.319 503 L HA 0.597 4.934 4.340 -0.006 0.000 0.281 503 L C -0.325 176.363 176.870 -0.303 0.000 1.005 503 L CA -0.782 53.981 54.840 -0.127 0.000 0.828 503 L CB 0.811 42.842 42.059 -0.047 0.000 1.227 503 L HN 0.975 nan 8.230 nan 0.000 0.415 504 N N -0.844 117.707 118.700 -0.249 0.000 2.927 504 N HA 0.264 5.000 4.740 -0.006 0.000 0.248 504 N C 0.359 175.751 175.510 -0.196 0.000 1.443 504 N CA -0.312 52.587 53.050 -0.253 0.000 0.870 504 N CB 0.907 39.304 38.487 -0.149 0.000 1.444 504 N HN 0.290 nan 8.380 nan 0.000 0.519 505 T N -2.498 111.961 114.554 -0.157 0.000 2.812 505 T HA -0.045 4.301 4.350 -0.006 0.000 0.264 505 T C 0.805 175.463 174.700 -0.070 0.000 1.042 505 T CA 1.501 63.518 62.100 -0.137 0.000 1.140 505 T CB -0.552 68.250 68.868 -0.110 0.000 0.870 505 T HN 0.614 nan 8.240 nan 0.000 0.445 506 E N 2.447 122.623 120.200 -0.040 0.000 1.987 506 E HA 0.058 4.404 4.350 -0.006 0.000 0.200 506 E C 0.901 177.483 176.600 -0.030 0.000 0.990 506 E CA 1.110 57.494 56.400 -0.026 0.000 0.859 506 E CB -0.130 29.563 29.700 -0.011 0.000 0.805 506 E HN 0.631 nan 8.360 nan 0.000 0.499 507 S N 0.392 116.076 115.700 -0.027 0.000 2.557 507 S HA 0.387 4.853 4.470 -0.006 0.000 0.291 507 S C -0.313 174.268 174.600 -0.032 0.000 1.116 507 S CA -0.909 57.276 58.200 -0.025 0.000 0.992 507 S CB 1.487 64.678 63.200 -0.014 0.000 1.028 507 S HN 0.289 nan 8.310 nan 0.000 0.484 508 T N 1.313 115.843 114.554 -0.040 0.000 2.897 508 T HA 0.614 4.960 4.350 -0.006 0.000 0.294 508 T C -0.130 174.544 174.700 -0.044 0.000 1.004 508 T CA -0.712 61.358 62.100 -0.049 0.000 1.106 508 T CB 0.342 69.167 68.868 -0.071 0.000 0.949 508 T HN 0.769 nan 8.240 nan 0.000 0.520 509 R N 1.587 122.054 120.500 -0.054 0.000 2.803 509 R HA 0.569 4.905 4.340 -0.006 0.000 0.276 509 R C -0.528 175.701 176.300 -0.119 0.000 0.978 509 R CA -1.122 54.937 56.100 -0.068 0.000 0.939 509 R CB 1.343 31.608 30.300 -0.057 0.000 1.179 509 R HN 0.520 nan 8.270 nan 0.000 0.472 510 I N 3.482 123.989 120.570 -0.105 0.000 2.325 510 I HA 0.301 4.468 4.170 -0.006 0.000 0.291 510 I C 0.250 176.235 176.117 -0.220 0.000 1.019 510 I CA 0.124 61.341 61.300 -0.139 0.000 1.302 510 I CB 0.531 38.507 38.000 -0.040 0.000 1.401 510 I HN 0.513 nan 8.210 nan 0.000 0.485 511 M N 5.022 124.344 119.600 -0.463 0.000 2.745 511 M HA 0.581 5.057 4.480 -0.006 0.000 0.290 511 M C -0.166 175.896 176.300 -0.398 0.000 1.262 511 M CA -0.626 54.375 55.300 -0.499 0.000 0.795 511 M CB 2.443 34.522 32.600 -0.868 0.000 1.758 511 M HN 0.589 nan 8.290 nan 0.000 0.461 512 T N -2.336 112.187 114.554 -0.053 0.000 2.909 512 T HA 0.537 4.883 4.350 -0.006 0.000 0.299 512 T C -0.623 174.240 174.700 0.272 0.000 1.073 512 T CA -0.904 61.281 62.100 0.142 0.000 0.999 512 T CB 1.917 70.802 68.868 0.027 0.000 1.098 512 T HN 0.695 nan 8.240 nan 0.000 0.477 513 K N 0.704 121.235 120.400 0.218 0.000 3.244 513 K HA -0.153 4.163 4.320 -0.006 0.000 0.270 513 K C -0.104 176.531 176.600 0.059 0.000 1.016 513 K CA -0.144 56.198 56.287 0.092 0.000 0.754 513 K CB -1.561 30.964 32.500 0.042 0.000 1.326 513 K HN 0.637 nan 8.250 nan 0.000 0.465 514 L N 1.806 122.977 121.223 -0.087 0.000 2.678 514 L HA -0.122 4.214 4.340 -0.006 0.000 0.285 514 L C 0.650 177.438 176.870 -0.136 0.000 1.233 514 L CA 1.067 55.712 54.840 -0.326 0.000 0.920 514 L CB 0.015 41.560 42.059 -0.857 0.000 1.176 514 L HN 0.411 nan 8.230 nan 0.000 0.495 515 R N 2.648 123.114 120.500 -0.056 0.000 3.416 515 R HA -0.280 4.057 4.340 -0.006 0.000 0.263 515 R C 1.236 177.571 176.300 0.059 0.000 1.053 515 R CA 0.818 56.941 56.100 0.038 0.000 0.705 515 R CB -2.527 27.831 30.300 0.098 0.000 1.124 515 R HN 0.868 nan 8.270 nan 0.000 0.444 516 A N 0.735 123.578 122.820 0.037 0.000 1.892 516 A HA -0.247 4.069 4.320 -0.006 0.000 0.218 516 A C 2.169 179.789 177.584 0.059 0.000 1.188 516 A CA 1.668 53.731 52.037 0.043 0.000 0.631 516 A CB -0.212 18.807 19.000 0.032 0.000 0.822 516 A HN 0.554 nan 8.150 nan 0.000 0.447 517 Q N -1.268 118.559 119.800 0.044 0.000 2.083 517 Q HA -0.211 4.125 4.340 -0.006 0.000 0.198 517 Q C 2.363 178.385 176.000 0.038 0.000 0.969 517 Q CA 1.663 57.482 55.803 0.026 0.000 0.838 517 Q CB -0.161 28.569 28.738 -0.013 0.000 0.900 517 Q HN 0.786 nan 8.270 nan 0.000 0.436 518 Q N -0.326 119.516 119.800 0.069 0.000 2.050 518 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 518 Q C 2.137 178.356 176.000 0.365 0.000 0.980 518 Q CA 1.668 57.576 55.803 0.175 0.000 0.840 518 Q CB -0.257 28.671 28.738 0.318 0.000 0.898 518 Q HN 0.343 nan 8.270 nan 0.000 0.424 519 c N -0.199 118.594 118.600 0.321 0.000 2.464 519 c HA 0.061 4.628 4.570 -0.006 0.000 0.278 519 c C 2.373 176.601 174.090 0.230 0.000 1.375 519 c CA -0.079 56.462 56.329 0.354 0.000 1.761 519 c CB -0.660 41.989 42.510 0.231 0.000 1.944 519 c HN 0.456 nan 8.230 nan 0.000 0.509 520 R N 0.317 120.905 120.500 0.146 0.000 2.096 520 R HA -0.209 4.128 4.340 -0.006 0.000 0.240 520 R C 2.029 178.374 176.300 0.074 0.000 1.139 520 R CA 2.027 58.185 56.100 0.096 0.000 0.952 520 R CB -0.649 29.692 30.300 0.069 0.000 0.854 520 R HN 0.585 nan 8.270 nan 0.000 0.436 521 F N -0.111 119.767 119.950 -0.119 0.000 2.065 521 F HA -0.259 4.264 4.527 -0.007 0.000 0.298 521 F C 1.675 177.346 175.800 -0.213 0.000 1.112 521 F CA 1.645 59.464 58.000 -0.302 0.000 1.212 521 F CB -0.397 38.209 39.000 -0.657 0.000 0.975 521 F HN 0.037 nan 8.300 nan 0.000 0.476 522 W N -0.151 121.152 121.300 0.005 0.000 2.436 522 W HA -0.066 4.590 4.660 -0.007 0.000 0.284 522 W C 2.536 179.046 176.519 -0.016 0.000 1.225 522 W CA 1.442 58.760 57.345 -0.046 0.000 1.271 522 W CB -0.695 28.874 29.460 0.181 0.000 1.114 522 W HN -0.138 nan 8.180 nan 0.000 0.559 523 T N -1.188 113.489 114.554 0.205 0.000 2.939 523 T HA -0.059 4.287 4.350 -0.006 0.000 0.254 523 T C 1.794 176.539 174.700 0.074 0.000 1.041 523 T CA 1.589 63.781 62.100 0.153 0.000 1.142 523 T CB -0.248 68.713 68.868 0.154 0.000 0.874 523 T HN -0.069 nan 8.240 nan 0.000 0.452 524 S N 1.081 116.809 115.700 0.047 0.000 2.370 524 S HA 0.172 4.638 4.470 -0.006 0.000 0.214 524 S C 1.581 176.202 174.600 0.034 0.000 1.033 524 S CA 0.129 58.359 58.200 0.050 0.000 0.941 524 S CB -0.524 62.717 63.200 0.068 0.000 0.886 524 S HN 0.357 nan 8.310 nan 0.000 0.521 525 F N 2.247 122.087 119.950 -0.182 0.000 2.039 525 F HA 0.011 4.534 4.527 -0.007 0.000 0.294 525 F C 1.977 177.604 175.800 -0.288 0.000 1.130 525 F CA 0.783 58.637 58.000 -0.243 0.000 1.189 525 F CB -0.997 37.802 39.000 -0.335 0.000 0.983 525 F HN 0.178 nan 8.300 nan 0.000 0.471 526 F N 1.660 120.929 119.950 -1.135 0.000 2.147 526 F HA -0.154 4.369 4.527 -0.007 0.000 0.301 526 F C -0.891 174.575 175.800 -0.557 0.000 1.084 526 F CA 1.531 58.907 58.000 -1.041 0.000 1.268 526 F CB -1.778 36.746 39.000 -0.793 0.000 1.009 526 F HN 0.008 nan 8.300 nan 0.000 0.486 527 P HA -0.126 nan 4.420 nan 0.000 0.231 527 P C 0.991 178.132 177.300 -0.265 0.000 1.158 527 P CA 1.469 64.479 63.100 -0.150 0.000 0.763 527 P CB -0.075 31.611 31.700 -0.023 0.000 0.805 528 K N -0.467 119.685 120.400 -0.415 0.000 2.098 528 K HA 0.014 4.330 4.320 -0.006 0.000 0.203 528 K C 1.210 177.607 176.600 -0.340 0.000 1.051 528 K CA 0.346 56.447 56.287 -0.311 0.000 0.957 528 K CB -0.558 31.801 32.500 -0.236 0.000 0.738 528 K HN 0.064 nan 8.250 nan 0.000 0.447 529 V N 0.000 119.565 119.914 -0.582 0.000 2.409 529 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 529 V CA 0.000 62.055 62.300 -0.409 0.000 1.235 529 V CB 0.000 31.457 31.823 -0.610 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556