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 3dkk_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIIIATKNGK VRGMQLTVFG GTVTAFLGIP YAQPPLGRLR FKKPQSLTKW DATA SEQUENCE SDIWNATKYA NScCQNIDQS FPGFHGSEMW NPNTDLSEDc LYLNVWIPAP DATA SEQUENCE KPKNATVLIW IYGGGFQTGT SSLHVYDGKF LARVERVIVV SMNYRVGALG DATA SEQUENCE FLALPGNPEA PGNMGLFDQQ LALQWVQKNI AAFGGNPKSV TLFGEXAGAA DATA SEQUENCE SVSLHLLSPG SHSLFTRAIL QSGSFNAPWA VTSLYEARNR TLNLAKLTGc DATA SEQUENCE SRENETEIIK cLRNKDPQEI LLNEAFVVPY GTPLSVNFGP TVDGDFLTDM DATA SEQUENCE PDILLELGQF KKTQILVGVN KDEGTAFLVY GAPGFSKDNN SIITRKEFQE DATA SEQUENCE GLKIFFPGVS EFGKESILFH YTDWVDDQRP ENYREALGDV VGDYNFIcPA DATA SEQUENCE LEFTKKFSEW GNNAFFYYFE HRSSKLPWPE WMGVMHGYEI EFVFGLPLER DATA SEQUENCE RDQYTKAEEI LSRSIVKRWA NFAKYGNPQE TQNQSTSWPV FKSTEQKYLT DATA SEQUENCE LNTESTRIMT KLRAQQcRFW TSFFPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.316 176.300 0.026 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.808 40.800 0.014 0.000 0.688 4 I N 2.076 122.664 120.570 0.031 0.000 2.466 4 I HA 0.500 4.667 4.170 -0.006 0.000 0.279 4 I C -0.542 175.662 176.117 0.145 0.000 1.033 4 I CA -0.647 60.699 61.300 0.078 0.000 1.123 4 I CB 0.947 38.989 38.000 0.070 0.000 1.237 4 I HN 0.209 nan 8.210 nan 0.000 0.460 5 I N 6.155 126.807 120.570 0.137 0.000 2.404 5 I HA 0.511 4.677 4.170 -0.006 0.000 0.293 5 I C -0.367 175.812 176.117 0.105 0.000 0.992 5 I CA -0.359 61.041 61.300 0.167 0.000 1.149 5 I CB 1.527 39.598 38.000 0.119 0.000 1.315 5 I HN 0.315 nan 8.210 nan 0.000 0.446 6 I N 4.873 125.492 120.570 0.080 0.000 2.474 6 I HA 0.578 4.745 4.170 -0.006 0.000 0.294 6 I C 0.054 176.084 176.117 -0.144 0.000 1.005 6 I CA -0.745 60.444 61.300 -0.185 0.000 1.113 6 I CB 1.830 39.423 38.000 -0.678 0.000 1.289 6 I HN 0.575 nan 8.210 nan 0.000 0.436 7 A N 4.436 127.150 122.820 -0.177 0.000 2.260 7 A HA 0.658 4.975 4.320 -0.006 0.000 0.314 7 A C 0.220 177.700 177.584 -0.173 0.000 1.257 7 A CA -0.370 51.589 52.037 -0.130 0.000 0.871 7 A CB 0.618 19.555 19.000 -0.105 0.000 1.166 7 A HN 0.798 nan 8.150 nan 0.000 0.522 8 T N -0.146 114.329 114.554 -0.131 0.000 2.948 8 T HA 0.376 4.723 4.350 -0.006 0.000 0.285 8 T C 0.838 175.435 174.700 -0.171 0.000 1.019 8 T CA -0.719 61.311 62.100 -0.116 0.000 1.013 8 T CB 0.979 69.892 68.868 0.075 0.000 1.117 8 T HN 0.470 nan 8.240 nan 0.000 0.533 9 K N 0.910 121.208 120.400 -0.171 0.000 2.211 9 K HA -0.080 4.236 4.320 -0.006 0.000 0.204 9 K C 1.426 177.920 176.600 -0.176 0.000 1.047 9 K CA 1.272 57.465 56.287 -0.156 0.000 0.935 9 K CB -0.235 32.183 32.500 -0.136 0.000 0.728 9 K HN 0.581 nan 8.250 nan 0.000 0.452 10 N N -0.178 118.390 118.700 -0.219 0.000 2.282 10 N HA 0.042 4.779 4.740 -0.006 0.000 0.185 10 N C 0.795 175.741 175.510 -0.940 0.000 1.099 10 N CA 0.582 53.420 53.050 -0.354 0.000 0.878 10 N CB 1.382 39.805 38.487 -0.106 0.000 0.993 10 N HN 0.215 nan 8.380 nan 0.000 0.481 11 G N 0.421 108.671 108.800 -0.918 0.000 2.356 11 G HA2 0.015 3.972 3.960 -0.006 0.000 0.288 11 G HA3 0.015 3.972 3.960 -0.006 0.000 0.288 11 G C -1.643 172.962 174.900 -0.492 0.000 1.302 11 G CA -0.858 43.610 45.100 -1.053 0.000 0.887 11 G HN -0.082 nan 8.290 nan 0.000 0.521 12 K N -0.540 119.764 120.400 -0.160 0.000 2.154 12 K HA 0.620 4.936 4.320 -0.006 0.000 0.264 12 K C -0.055 176.869 176.600 0.539 0.000 1.008 12 K CA -0.421 55.970 56.287 0.173 0.000 0.937 12 K CB 1.933 34.530 32.500 0.162 0.000 1.002 12 K HN 1.202 nan 8.250 nan 0.000 0.469 13 V N -0.651 119.544 119.914 0.468 0.000 2.733 13 V HA 0.498 4.614 4.120 -0.006 0.000 0.306 13 V C -0.949 175.481 176.094 0.561 0.000 1.084 13 V CA -1.145 61.524 62.300 0.615 0.000 0.905 13 V CB 1.762 33.992 31.823 0.678 0.000 1.010 13 V HN 0.856 nan 8.190 nan 0.000 0.424 14 R N 3.077 123.853 120.500 0.461 0.000 2.346 14 R HA 0.774 5.110 4.340 -0.006 0.000 0.311 14 R C 0.362 176.708 176.300 0.077 0.000 0.983 14 R CA 0.265 56.531 56.100 0.276 0.000 0.880 14 R CB 1.612 31.999 30.300 0.145 0.000 1.100 14 R HN 1.139 nan 8.270 nan 0.000 0.453 15 G N 2.865 111.483 108.800 -0.303 0.000 2.695 15 G HA2 0.456 4.412 3.960 -0.006 0.000 0.213 15 G HA3 0.456 4.412 3.960 -0.006 0.000 0.213 15 G C -0.806 173.828 174.900 -0.444 0.000 1.406 15 G CA -0.668 43.877 45.100 -0.924 0.000 1.049 15 G HN 0.601 nan 8.290 nan 0.000 0.573 16 M N -0.586 118.754 119.600 -0.432 0.000 2.333 16 M HA 0.290 4.766 4.480 -0.006 0.000 0.286 16 M C -1.868 174.317 176.300 -0.193 0.000 1.113 16 M CA -0.703 54.449 55.300 -0.246 0.000 0.959 16 M CB 2.068 34.523 32.600 -0.240 0.000 1.776 16 M HN 0.364 nan 8.290 nan 0.000 0.492 17 Q N 4.298 124.027 119.800 -0.118 0.000 2.230 17 Q HA 0.714 5.050 4.340 -0.006 0.000 0.248 17 Q C -1.308 174.655 176.000 -0.061 0.000 0.915 17 Q CA -0.264 55.495 55.803 -0.072 0.000 0.900 17 Q CB 2.095 30.806 28.738 -0.044 0.000 1.229 17 Q HN 0.778 nan 8.270 nan 0.000 0.439 18 L N 0.748 121.945 121.223 -0.043 0.000 2.408 18 L HA 0.425 4.761 4.340 -0.006 0.000 0.268 18 L C -0.141 176.697 176.870 -0.054 0.000 0.986 18 L CA -0.735 54.074 54.840 -0.052 0.000 0.820 18 L CB 2.300 44.327 42.059 -0.053 0.000 1.303 18 L HN 0.397 nan 8.230 nan 0.000 0.411 19 T N 2.549 117.069 114.554 -0.058 0.000 2.749 19 T HA 0.493 4.839 4.350 -0.006 0.000 0.295 19 T C -0.303 174.334 174.700 -0.104 0.000 0.936 19 T CA -0.197 61.873 62.100 -0.050 0.000 1.060 19 T CB 0.792 69.647 68.868 -0.023 0.000 0.904 19 T HN 0.262 nan 8.240 nan 0.000 0.500 20 V N 4.878 124.720 119.914 -0.120 0.000 2.524 20 V HA 0.410 4.526 4.120 -0.006 0.000 0.297 20 V C -0.202 175.831 176.094 -0.103 0.000 1.035 20 V CA -1.162 60.965 62.300 -0.287 0.000 0.867 20 V CB 0.542 32.109 31.823 -0.427 0.000 1.004 20 V HN 1.070 nan 8.190 nan 0.000 0.426 21 F N 3.187 123.176 119.950 0.065 0.000 2.773 21 F HA -0.229 4.294 4.527 -0.006 0.000 0.251 21 F C 1.665 177.490 175.800 0.042 0.000 1.020 21 F CA 0.604 58.642 58.000 0.063 0.000 0.924 21 F CB -0.947 38.098 39.000 0.076 0.000 0.919 21 F HN 1.052 nan 8.300 nan 0.000 0.846 22 G N 0.127 109.038 108.800 0.186 0.000 2.269 22 G HA2 -0.039 3.917 3.960 -0.006 0.000 0.277 22 G HA3 -0.039 3.917 3.960 -0.006 0.000 0.277 22 G C 0.568 175.525 174.900 0.094 0.000 1.008 22 G CA 0.464 45.633 45.100 0.114 0.000 0.774 22 G HN 1.419 nan 8.290 nan 0.000 0.511 23 G N -2.484 106.369 108.800 0.088 0.000 3.135 23 G HA2 0.814 4.770 3.960 -0.006 0.000 0.278 23 G HA3 0.814 4.770 3.960 -0.006 0.000 0.278 23 G C -0.905 174.016 174.900 0.036 0.000 1.302 23 G CA 0.347 45.488 45.100 0.070 0.000 0.880 23 G HN 0.721 nan 8.290 nan 0.000 0.574 24 T N -0.360 114.214 114.554 0.035 0.000 2.916 24 T HA 0.580 4.927 4.350 -0.006 0.000 0.298 24 T C -1.006 173.713 174.700 0.031 0.000 1.031 24 T CA -0.238 61.874 62.100 0.019 0.000 0.993 24 T CB 1.909 70.792 68.868 0.024 0.000 1.045 24 T HN 0.427 nan 8.240 nan 0.000 0.454 25 V N 2.657 122.583 119.914 0.020 0.000 2.680 25 V HA 0.586 4.702 4.120 -0.006 0.000 0.309 25 V C 0.123 176.259 176.094 0.070 0.000 1.052 25 V CA -0.813 61.527 62.300 0.067 0.000 0.908 25 V CB 2.265 34.128 31.823 0.068 0.000 1.001 25 V HN 0.997 nan 8.190 nan 0.000 0.431 26 T N 3.453 118.075 114.554 0.112 0.000 2.837 26 T HA 0.715 5.061 4.350 -0.006 0.000 0.285 26 T C -0.064 174.668 174.700 0.054 0.000 0.984 26 T CA -0.277 61.850 62.100 0.045 0.000 1.049 26 T CB 1.470 70.411 68.868 0.123 0.000 0.947 26 T HN 0.966 nan 8.240 nan 0.000 0.472 27 A N 2.702 125.411 122.820 -0.186 0.000 2.343 27 A HA 0.772 5.088 4.320 -0.006 0.000 0.316 27 A C -1.100 176.205 177.584 -0.465 0.000 1.104 27 A CA -0.733 51.123 52.037 -0.302 0.000 0.768 27 A CB 0.545 19.335 19.000 -0.349 0.000 1.213 27 A HN 0.737 nan 8.150 nan 0.000 0.456 28 F N 2.905 122.694 119.950 -0.268 0.000 2.359 28 F HA 0.394 4.917 4.527 -0.006 0.000 0.370 28 F C -0.165 175.460 175.800 -0.293 0.000 1.077 28 F CA -0.396 57.518 58.000 -0.143 0.000 1.136 28 F CB 1.160 40.183 39.000 0.038 0.000 1.387 28 F HN 0.351 nan 8.300 nan 0.000 0.468 29 L N 2.901 123.997 121.223 -0.212 0.000 2.265 29 L HA 0.632 4.969 4.340 -0.006 0.000 0.288 29 L C 0.859 177.691 176.870 -0.063 0.000 1.058 29 L CA -0.620 54.039 54.840 -0.300 0.000 0.809 29 L CB 1.062 42.784 42.059 -0.562 0.000 1.179 29 L HN 0.860 nan 8.230 nan 0.000 0.429 30 G N 3.836 112.649 108.800 0.022 0.000 2.270 30 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.224 30 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.224 30 G C -0.296 174.752 174.900 0.246 0.000 1.079 30 G CA -0.681 44.497 45.100 0.129 0.000 0.807 30 G HN 0.508 nan 8.290 nan 0.000 0.492 31 I N 1.783 122.396 120.570 0.071 0.000 2.371 31 I HA 0.304 4.471 4.170 -0.006 0.000 0.290 31 I C -1.467 174.505 176.117 -0.241 0.000 1.028 31 I CA -2.374 58.815 61.300 -0.185 0.000 1.345 31 I CB 1.253 39.112 38.000 -0.235 0.000 1.407 31 I HN -0.025 nan 8.210 nan 0.000 0.501 32 P HA 0.033 nan 4.420 nan 0.000 0.275 32 P C -0.751 176.315 177.300 -0.391 0.000 1.228 32 P CA 0.206 62.924 63.100 -0.636 0.000 0.786 32 P CB 0.485 31.703 31.700 -0.804 0.000 0.927 33 Y N 0.366 120.407 120.300 -0.432 0.000 2.499 33 Y HA 0.741 5.288 4.550 -0.005 0.000 0.253 33 Y C -0.122 175.720 175.900 -0.097 0.000 1.105 33 Y CA -0.542 57.410 58.100 -0.248 0.000 1.240 33 Y CB 0.236 38.505 38.460 -0.318 0.000 1.289 33 Y HN 0.478 nan 8.280 nan 0.000 0.534 34 A N 0.384 122.953 122.820 -0.419 0.000 2.609 34 A HA 0.503 4.819 4.320 -0.006 0.000 0.291 34 A C -1.285 176.151 177.584 -0.246 0.000 1.096 34 A CA -0.954 50.937 52.037 -0.244 0.000 0.684 34 A CB 1.129 19.974 19.000 -0.259 0.000 1.282 34 A HN 0.069 nan 8.150 nan 0.000 0.412 35 Q N 0.895 120.619 119.800 -0.127 0.000 2.300 35 Q HA 0.209 4.546 4.340 -0.006 0.000 0.280 35 Q C -2.223 173.691 176.000 -0.144 0.000 1.033 35 Q CA -1.036 54.706 55.803 -0.101 0.000 0.903 35 Q CB 0.140 28.852 28.738 -0.044 0.000 1.195 35 Q HN 0.327 nan 8.270 nan 0.000 0.386 36 P HA 0.002 nan 4.420 nan 0.000 0.262 36 P C -2.334 174.908 177.300 -0.097 0.000 1.182 36 P CA -0.785 62.239 63.100 -0.127 0.000 0.761 36 P CB 0.064 31.729 31.700 -0.059 0.000 0.795 37 P HA 0.167 nan 4.420 nan 0.000 0.219 37 P C -0.831 176.408 177.300 -0.103 0.000 1.832 37 P CA 0.218 63.258 63.100 -0.099 0.000 1.014 37 P CB 0.003 31.638 31.700 -0.108 0.000 1.939 38 L N 0.075 121.250 121.223 -0.079 0.000 2.334 38 L HA 0.709 5.045 4.340 -0.006 0.000 0.270 38 L C 1.597 178.428 176.870 -0.065 0.000 1.018 38 L CA -0.320 54.474 54.840 -0.076 0.000 0.811 38 L CB 0.945 42.975 42.059 -0.049 0.000 1.271 38 L HN 0.344 nan 8.230 nan 0.000 0.443 39 G N 0.907 109.667 108.800 -0.066 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 1.006 175.886 174.900 -0.034 0.000 1.172 39 G CA 0.796 45.871 45.100 -0.042 0.000 0.966 39 G HN 0.756 nan 8.290 nan 0.000 0.542 40 R N 0.780 121.270 120.500 -0.017 0.000 2.189 40 R HA 0.217 4.553 4.340 -0.006 0.000 0.218 40 R C 2.426 178.724 176.300 -0.002 0.000 1.074 40 R CA 1.444 57.543 56.100 -0.001 0.000 0.991 40 R CB -0.317 29.985 30.300 0.002 0.000 0.883 40 R HN 0.567 nan 8.270 nan 0.000 0.457 41 L N 0.354 121.561 121.223 -0.026 0.000 2.567 41 L HA 0.160 4.497 4.340 -0.006 0.000 0.225 41 L C 1.128 177.959 176.870 -0.065 0.000 1.119 41 L CA -0.147 54.672 54.840 -0.034 0.000 0.871 41 L CB -0.151 41.881 42.059 -0.045 0.000 1.036 41 L HN 0.053 nan 8.230 nan 0.000 0.459 42 R N 0.739 121.167 120.500 -0.121 0.000 2.538 42 R HA -0.074 4.263 4.340 -0.006 0.000 0.282 42 R C -0.033 176.149 176.300 -0.197 0.000 1.009 42 R CA 0.317 56.235 56.100 -0.303 0.000 1.063 42 R CB 0.133 30.147 30.300 -0.477 0.000 0.945 42 R HN 0.118 nan 8.270 nan 0.000 0.414 43 F N 0.152 120.072 119.950 -0.050 0.000 2.656 43 F HA -0.289 4.235 4.527 -0.006 0.000 0.381 43 F C -0.094 175.676 175.800 -0.050 0.000 0.603 43 F CA 1.013 58.980 58.000 -0.054 0.000 1.335 43 F CB -1.470 37.504 39.000 -0.044 0.000 1.836 43 F HN 0.576 nan 8.300 nan 0.000 0.290 44 K N 0.798 121.251 120.400 0.089 0.000 2.118 44 K HA 0.503 4.820 4.320 -0.006 0.000 0.254 44 K C 0.320 176.913 176.600 -0.010 0.000 0.961 44 K CA -1.123 55.184 56.287 0.033 0.000 0.876 44 K CB 1.147 33.654 32.500 0.013 0.000 1.077 44 K HN -0.044 nan 8.250 nan 0.000 0.440 45 K N 2.707 123.077 120.400 -0.050 0.000 2.586 45 K HA -0.045 4.271 4.320 -0.006 0.000 0.280 45 K C -2.151 174.420 176.600 -0.047 0.000 0.972 45 K CA -0.708 55.523 56.287 -0.094 0.000 1.040 45 K CB -0.102 32.237 32.500 -0.270 0.000 0.870 45 K HN 0.371 nan 8.250 nan 0.000 0.497 46 P HA -0.049 nan 4.420 nan 0.000 0.268 46 P C -0.995 176.305 177.300 0.001 0.000 1.205 46 P CA 0.140 63.244 63.100 0.006 0.000 0.771 46 P CB 0.774 32.517 31.700 0.073 0.000 0.858 47 Q N 0.749 120.540 119.800 -0.014 0.000 2.248 47 Q HA 0.316 4.653 4.340 -0.006 0.000 0.263 47 Q C 0.447 176.457 176.000 0.017 0.000 1.007 47 Q CA -0.693 55.109 55.803 -0.002 0.000 0.877 47 Q CB 1.215 29.946 28.738 -0.011 0.000 1.315 47 Q HN 0.576 nan 8.270 nan 0.000 0.454 48 S N 0.470 116.192 115.700 0.036 0.000 2.566 48 S HA 0.117 4.584 4.470 -0.006 0.000 0.280 48 S C 0.162 174.795 174.600 0.055 0.000 1.343 48 S CA -0.621 57.615 58.200 0.060 0.000 1.036 48 S CB 0.291 63.526 63.200 0.057 0.000 0.866 48 S HN 0.455 nan 8.310 nan 0.000 0.526 49 L N 3.167 124.441 121.223 0.086 0.000 2.305 49 L HA 0.316 4.652 4.340 -0.006 0.000 0.281 49 L C 1.689 178.628 176.870 0.116 0.000 1.085 49 L CA 0.442 55.343 54.840 0.101 0.000 0.813 49 L CB 0.602 42.755 42.059 0.156 0.000 1.157 49 L HN 1.105 nan 8.230 nan 0.000 0.436 50 T N 1.810 116.435 114.554 0.118 0.000 2.684 50 T HA -0.119 4.228 4.350 -0.006 0.000 0.267 50 T C 0.350 175.127 174.700 0.128 0.000 1.036 50 T CA 1.040 63.208 62.100 0.112 0.000 1.148 50 T CB -0.418 68.514 68.868 0.106 0.000 0.863 50 T HN 0.766 nan 8.240 nan 0.000 0.436 51 K N -0.517 120.012 120.400 0.215 0.000 9.000 51 K HA -0.056 4.260 4.320 -0.006 0.000 0.961 51 K C -1.509 175.247 176.600 0.260 0.000 2.175 51 K CA -0.276 56.107 56.287 0.160 0.000 1.406 51 K CB -1.390 31.114 32.500 0.006 0.000 2.217 51 K HN 0.701 nan 8.250 nan 0.000 0.374 52 W N 2.130 123.484 121.300 0.090 0.000 2.936 52 W HA 0.699 5.355 4.660 -0.006 0.000 0.338 52 W C -0.579 176.002 176.519 0.104 0.000 1.121 52 W CA -0.223 57.190 57.345 0.113 0.000 1.209 52 W CB 1.086 30.651 29.460 0.175 0.000 1.420 52 W HN 0.815 nan 8.180 nan 0.000 0.516 53 S N 1.729 117.555 115.700 0.210 0.000 2.707 53 S HA 0.641 5.107 4.470 -0.006 0.000 0.276 53 S C -0.417 174.365 174.600 0.303 0.000 1.179 53 S CA -0.177 58.105 58.200 0.136 0.000 0.992 53 S CB 0.759 64.022 63.200 0.103 0.000 1.030 53 S HN 0.741 nan 8.310 nan 0.000 0.554 54 D N -0.856 119.672 120.400 0.214 0.000 10.890 54 D HA -0.171 4.465 4.640 -0.006 0.000 0.359 54 D C -0.855 175.688 176.300 0.405 0.000 3.118 54 D CA 0.673 54.821 54.000 0.247 0.000 2.613 54 D CB -0.432 40.492 40.800 0.207 0.000 1.178 54 D HN 0.666 nan 8.370 nan 0.000 0.941 55 I N 0.805 121.562 120.570 0.311 0.000 2.312 55 I HA 0.098 4.264 4.170 -0.006 0.000 0.291 55 I C 0.642 176.990 176.117 0.384 0.000 1.031 55 I CA -0.566 60.957 61.300 0.373 0.000 1.293 55 I CB 0.750 38.882 38.000 0.221 0.000 1.403 55 I HN 0.235 nan 8.210 nan 0.000 0.484 56 W N 7.659 129.186 121.300 0.379 0.000 2.304 56 W HA 0.156 4.813 4.660 -0.006 0.000 0.313 56 W C -0.547 176.037 176.519 0.108 0.000 1.323 56 W CA -0.423 56.961 57.345 0.065 0.000 1.223 56 W CB 0.592 29.949 29.460 -0.171 0.000 1.237 56 W HN 0.477 nan 8.180 nan 0.000 0.535 57 N N 4.754 123.295 118.700 -0.265 0.000 2.411 57 N HA 0.260 4.997 4.740 -0.006 0.000 0.259 57 N C -0.230 175.299 175.510 0.033 0.000 1.103 57 N CA 0.072 53.071 53.050 -0.087 0.000 0.954 57 N CB 1.557 39.925 38.487 -0.198 0.000 1.085 57 N HN 0.404 nan 8.380 nan 0.000 0.485 58 A N 1.661 124.637 122.820 0.260 0.000 3.173 58 A HA 0.285 4.602 4.320 -0.006 0.000 0.304 58 A C 0.926 178.516 177.584 0.010 0.000 1.318 58 A CA -0.543 51.660 52.037 0.276 0.000 1.069 58 A CB -0.499 18.762 19.000 0.434 0.000 1.147 58 A HN 0.605 nan 8.150 nan 0.000 0.547 59 T N -2.654 111.861 114.554 -0.065 0.000 3.043 59 T HA 0.324 4.671 4.350 -0.006 0.000 0.272 59 T C 0.249 174.848 174.700 -0.168 0.000 0.990 59 T CA 0.010 62.026 62.100 -0.141 0.000 0.897 59 T CB -0.407 68.387 68.868 -0.123 0.000 1.111 59 T HN 0.674 nan 8.240 nan 0.000 0.529 60 K N 0.059 120.365 120.400 -0.158 0.000 2.527 60 K HA 0.562 4.879 4.320 -0.006 0.000 0.260 60 K C -1.507 175.001 176.600 -0.153 0.000 0.937 60 K CA -1.143 55.041 56.287 -0.172 0.000 0.826 60 K CB 0.865 33.306 32.500 -0.098 0.000 1.359 60 K HN -0.096 nan 8.250 nan 0.000 0.434 61 Y N 1.175 121.445 120.300 -0.050 0.000 2.890 61 Y HA 0.090 4.636 4.550 -0.006 0.000 0.341 61 Y C 1.114 176.963 175.900 -0.085 0.000 1.269 61 Y CA 0.945 59.020 58.100 -0.041 0.000 1.517 61 Y CB 0.344 38.796 38.460 -0.012 0.000 1.314 61 Y HN 0.820 nan 8.280 nan 0.000 0.622 62 A N 2.240 125.104 122.820 0.073 0.000 2.378 62 A HA 0.406 4.723 4.320 -0.006 0.000 0.293 62 A C -0.127 177.413 177.584 -0.074 0.000 1.250 62 A CA -1.011 50.930 52.037 -0.159 0.000 0.915 62 A CB 0.156 18.814 19.000 -0.570 0.000 1.402 62 A HN 0.763 nan 8.150 nan 0.000 0.502 63 N N 0.976 119.601 118.700 -0.124 0.000 2.412 63 N HA 0.117 4.854 4.740 -0.006 0.000 0.254 63 N C -0.141 175.393 175.510 0.039 0.000 1.232 63 N CA 0.410 53.447 53.050 -0.022 0.000 0.880 63 N CB 0.305 38.795 38.487 0.005 0.000 1.076 63 N HN 0.469 nan 8.380 nan 0.000 0.458 64 S N 1.041 116.748 115.700 0.011 0.000 2.592 64 S HA 0.200 4.667 4.470 -0.006 0.000 0.271 64 S C 0.493 175.106 174.600 0.022 0.000 1.326 64 S CA -0.724 57.479 58.200 0.006 0.000 1.024 64 S CB 0.609 63.780 63.200 -0.048 0.000 0.921 64 S HN 0.498 nan 8.310 nan 0.000 0.527 65 c N 2.001 120.619 118.600 0.030 0.000 2.689 65 c HA 0.171 4.738 4.570 -0.006 0.000 0.409 65 c C 1.207 175.301 174.090 0.005 0.000 1.293 65 c CA -1.097 55.247 56.329 0.025 0.000 2.136 65 c CB -0.945 41.587 42.510 0.037 0.000 2.719 65 c HN 0.821 nan 8.230 nan 0.000 0.644 66 C N 3.504 122.806 119.300 0.002 0.000 2.611 66 C HA 0.413 4.869 4.460 -0.006 0.000 0.416 66 C C 0.295 175.293 174.990 0.012 0.000 1.366 66 C CA 0.137 59.154 59.018 -0.000 0.000 1.761 66 C CB -1.679 26.054 27.740 -0.012 0.000 2.619 66 C HN 0.971 nan 8.230 nan 0.000 0.606 67 Q N 2.081 121.889 119.800 0.014 0.000 2.617 67 Q HA 0.325 4.661 4.340 -0.006 0.000 0.270 67 Q C -1.567 174.449 176.000 0.026 0.000 0.967 67 Q CA -0.804 55.015 55.803 0.027 0.000 0.887 67 Q CB 0.710 29.460 28.738 0.020 0.000 1.516 67 Q HN 0.647 nan 8.270 nan 0.000 0.395 68 N N 0.727 119.448 118.700 0.035 0.000 2.415 68 N HA 0.335 5.072 4.740 -0.006 0.000 0.248 68 N C -0.754 174.776 175.510 0.033 0.000 1.271 68 N CA 0.137 53.207 53.050 0.033 0.000 0.913 68 N CB 0.510 39.015 38.487 0.031 0.000 1.129 68 N HN 0.423 nan 8.380 nan 0.000 0.444 69 I N 0.480 121.073 120.570 0.038 0.000 2.562 69 I HA 0.067 4.233 4.170 -0.006 0.000 0.301 69 I C 0.198 176.357 176.117 0.071 0.000 1.003 69 I CA -0.792 60.537 61.300 0.049 0.000 1.127 69 I CB 1.264 39.288 38.000 0.041 0.000 1.304 69 I HN 0.329 nan 8.210 nan 0.000 0.446 70 D N 4.315 124.778 120.400 0.105 0.000 2.344 70 D HA 0.142 4.778 4.640 -0.006 0.000 0.253 70 D C 0.024 176.410 176.300 0.143 0.000 1.255 70 D CA 0.268 54.364 54.000 0.159 0.000 0.894 70 D CB 0.643 41.594 40.800 0.251 0.000 1.067 70 D HN 0.456 nan 8.370 nan 0.000 0.492 71 Q N 1.693 121.547 119.800 0.091 0.000 2.198 71 Q HA 0.145 4.481 4.340 -0.006 0.000 0.209 71 Q C 1.521 177.507 176.000 -0.022 0.000 0.848 71 Q CA -0.231 55.601 55.803 0.050 0.000 0.974 71 Q CB 0.638 29.394 28.738 0.030 0.000 1.115 71 Q HN 0.306 nan 8.270 nan 0.000 0.494 72 S N 0.367 116.019 115.700 -0.081 0.000 2.383 72 S HA -0.056 4.411 4.470 -0.006 0.000 0.229 72 S C 0.120 174.300 174.600 -0.699 0.000 1.030 72 S CA 1.105 59.013 58.200 -0.487 0.000 1.002 72 S CB 0.100 62.849 63.200 -0.750 0.000 0.829 72 S HN 0.347 nan 8.310 nan 0.000 0.467 73 F N 0.988 121.009 119.950 0.119 0.000 2.622 73 F HA 0.397 4.920 4.527 -0.006 0.000 0.338 73 F C -2.935 172.935 175.800 0.116 0.000 1.334 73 F CA -2.667 55.392 58.000 0.097 0.000 1.179 73 F CB 0.469 39.547 39.000 0.130 0.000 1.471 73 F HN -0.149 nan 8.300 nan 0.000 0.576 74 P HA 0.214 nan 4.420 nan 0.000 0.265 74 P C 1.033 178.418 177.300 0.141 0.000 1.193 74 P CA 1.007 64.187 63.100 0.133 0.000 0.765 74 P CB 0.996 32.740 31.700 0.073 0.000 0.823 75 G N 1.850 110.721 108.800 0.120 0.000 2.217 75 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.246 75 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.246 75 G C -0.150 174.838 174.900 0.147 0.000 0.990 75 G CA -0.413 44.747 45.100 0.099 0.000 0.627 75 G HN 0.531 nan 8.290 nan 0.000 0.522 76 F N 2.231 122.176 119.950 -0.007 0.000 2.404 76 F HA 0.701 5.225 4.527 -0.006 0.000 0.358 76 F C 1.284 177.023 175.800 -0.102 0.000 1.120 76 F CA -1.058 56.883 58.000 -0.097 0.000 1.144 76 F CB 1.010 39.910 39.000 -0.166 0.000 1.133 76 F HN 0.156 nan 8.300 nan 0.000 0.495 77 H N 4.268 122.949 119.070 -0.647 0.000 2.387 77 H HA -0.017 4.536 4.556 -0.006 0.000 0.299 77 H C 2.180 176.982 175.328 -0.877 0.000 1.090 77 H CA 1.997 57.667 56.048 -0.630 0.000 1.332 77 H CB -0.325 29.165 29.762 -0.454 0.000 1.386 77 H HN 0.795 nan 8.280 nan 0.000 0.516 78 G N -0.947 106.740 108.800 -1.854 0.000 2.503 78 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.221 78 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.221 78 G C 1.827 176.503 174.900 -0.373 0.000 1.131 78 G CA 1.667 45.810 45.100 -1.595 0.000 0.756 78 G HN 0.601 nan 8.290 nan 0.000 0.572 79 S N -0.467 115.051 115.700 -0.303 0.000 2.502 79 S HA 0.158 4.624 4.470 -0.006 0.000 0.228 79 S C 1.835 176.575 174.600 0.233 0.000 1.061 79 S CA 0.655 59.117 58.200 0.437 0.000 0.935 79 S CB -0.002 63.608 63.200 0.684 0.000 0.809 79 S HN 0.458 nan 8.310 nan 0.000 0.510 80 E N 2.024 122.208 120.200 -0.026 0.000 2.274 80 E HA -0.047 4.299 4.350 -0.006 0.000 0.194 80 E C 2.087 178.588 176.600 -0.164 0.000 0.996 80 E CA 1.123 57.507 56.400 -0.026 0.000 0.840 80 E CB -0.389 29.302 29.700 -0.015 0.000 0.772 80 E HN 0.777 nan 8.360 nan 0.000 0.491 81 M N -1.302 118.025 119.600 -0.455 0.000 2.346 81 M HA -0.135 4.341 4.480 -0.006 0.000 0.263 81 M C 1.042 176.931 176.300 -0.685 0.000 1.064 81 M CA 1.536 56.419 55.300 -0.695 0.000 1.083 81 M CB -0.543 31.336 32.600 -1.202 0.000 1.399 81 M HN 0.060 nan 8.290 nan 0.000 0.435 82 W N 1.234 122.435 121.300 -0.164 0.000 3.197 82 W HA 0.237 4.893 4.660 -0.006 0.000 0.274 82 W C 0.276 176.722 176.519 -0.121 0.000 1.297 82 W CA -0.929 56.328 57.345 -0.146 0.000 1.662 82 W CB -0.220 29.195 29.460 -0.075 0.000 1.106 82 W HN 0.128 nan 8.180 nan 0.000 0.663 83 N N 1.822 120.566 118.700 0.074 0.000 2.525 83 N HA 0.126 4.862 4.740 -0.006 0.000 0.271 83 N C -2.388 173.094 175.510 -0.048 0.000 1.194 83 N CA -1.467 51.599 53.050 0.027 0.000 0.964 83 N CB -0.202 38.304 38.487 0.032 0.000 1.126 83 N HN -0.308 nan 8.380 nan 0.000 0.452 84 P HA -0.007 nan 4.420 nan 0.000 0.263 84 P C 0.127 177.372 177.300 -0.092 0.000 1.175 84 P CA 0.155 63.201 63.100 -0.090 0.000 0.761 84 P CB 0.267 31.927 31.700 -0.067 0.000 0.794 85 N N 0.071 118.697 118.700 -0.124 0.000 2.338 85 N HA 0.086 4.823 4.740 -0.006 0.000 0.251 85 N C -0.657 174.799 175.510 -0.091 0.000 1.199 85 N CA -0.351 52.633 53.050 -0.110 0.000 0.879 85 N CB -0.159 38.243 38.487 -0.142 0.000 1.159 85 N HN 0.373 nan 8.380 nan 0.000 0.514 86 T N -3.941 110.567 114.554 -0.077 0.000 2.864 86 T HA 0.331 4.678 4.350 -0.006 0.000 0.299 86 T C -0.817 173.860 174.700 -0.038 0.000 1.166 86 T CA -0.833 61.240 62.100 -0.046 0.000 1.007 86 T CB 1.733 70.583 68.868 -0.030 0.000 1.219 86 T HN -0.082 nan 8.240 nan 0.000 0.506 87 D N 1.240 121.622 120.400 -0.030 0.000 2.548 87 D HA 0.071 4.708 4.640 -0.006 0.000 0.231 87 D C 0.191 176.479 176.300 -0.020 0.000 1.142 87 D CA 0.518 54.503 54.000 -0.025 0.000 0.866 87 D CB 0.550 41.335 40.800 -0.026 0.000 1.190 87 D HN 0.398 nan 8.370 nan 0.000 0.469 88 L N 1.462 122.676 121.223 -0.016 0.000 2.371 88 L HA 0.314 4.650 4.340 -0.006 0.000 0.272 88 L C 0.684 177.552 176.870 -0.004 0.000 1.124 88 L CA 0.026 54.861 54.840 -0.009 0.000 0.816 88 L CB 1.237 43.291 42.059 -0.008 0.000 1.129 88 L HN 0.280 nan 8.230 nan 0.000 0.448 89 S N 0.573 116.275 115.700 0.003 0.000 2.556 89 S HA 0.139 4.606 4.470 -0.006 0.000 0.280 89 S C 0.144 174.748 174.600 0.007 0.000 1.141 89 S CA -0.670 57.533 58.200 0.005 0.000 0.883 89 S CB 1.475 64.685 63.200 0.017 0.000 1.103 89 S HN 0.753 nan 8.310 nan 0.000 0.453 90 E N 1.091 121.283 120.200 -0.013 0.000 2.409 90 E HA -0.083 4.263 4.350 -0.006 0.000 0.198 90 E C -0.323 176.269 176.600 -0.014 0.000 1.024 90 E CA 0.656 57.036 56.400 -0.033 0.000 0.861 90 E CB 0.078 29.738 29.700 -0.066 0.000 0.788 90 E HN 0.518 nan 8.360 nan 0.000 0.521 91 D N 0.106 120.523 120.400 0.029 0.000 2.499 91 D HA 0.034 4.670 4.640 -0.006 0.000 0.225 91 D C 0.124 176.549 176.300 0.208 0.000 1.124 91 D CA -0.532 53.514 54.000 0.077 0.000 0.938 91 D CB 0.057 40.914 40.800 0.094 0.000 1.014 91 D HN 0.092 nan 8.370 nan 0.000 0.517 92 c N 2.248 120.939 118.600 0.152 0.000 3.911 92 c HA 0.384 4.950 4.570 -0.006 0.000 0.318 92 c C 0.711 174.912 174.090 0.185 0.000 1.643 92 c CA -0.632 55.847 56.329 0.251 0.000 1.845 92 c CB -1.241 41.345 42.510 0.128 0.000 2.981 92 c HN 0.459 nan 8.230 nan 0.000 0.656 93 L N 2.562 123.644 121.223 -0.235 0.000 2.382 93 L HA 0.337 4.674 4.340 -0.006 0.000 0.259 93 L C -0.846 175.415 176.870 -1.015 0.000 1.291 93 L CA 0.711 55.155 54.840 -0.660 0.000 1.176 93 L CB -0.901 40.639 42.059 -0.864 0.000 1.373 93 L HN 0.401 nan 8.230 nan 0.000 0.426 94 Y N 1.820 122.082 120.300 -0.064 0.000 2.605 94 Y HA 0.692 5.238 4.550 -0.006 0.000 0.343 94 Y C -0.068 175.969 175.900 0.228 0.000 1.036 94 Y CA -1.216 56.915 58.100 0.051 0.000 1.065 94 Y CB 1.937 40.412 38.460 0.025 0.000 1.288 94 Y HN 0.177 nan 8.280 nan 0.000 0.481 95 L N -0.590 120.747 121.223 0.190 0.000 2.397 95 L HA 0.777 5.113 4.340 -0.006 0.000 0.251 95 L C -1.479 175.350 176.870 -0.067 0.000 1.064 95 L CA -1.203 53.655 54.840 0.031 0.000 0.859 95 L CB 1.718 43.647 42.059 -0.217 0.000 1.468 95 L HN 0.491 nan 8.230 nan 0.000 0.411 96 N N -0.329 118.321 118.700 -0.083 0.000 2.240 96 N HA 0.773 5.509 4.740 -0.006 0.000 0.302 96 N C -1.583 173.785 175.510 -0.236 0.000 1.106 96 N CA -0.430 52.475 53.050 -0.241 0.000 0.778 96 N CB 2.929 41.196 38.487 -0.366 0.000 1.431 96 N HN 0.509 nan 8.380 nan 0.000 0.479 97 V N 1.390 121.120 119.914 -0.306 0.000 2.569 97 V HA 0.419 4.535 4.120 -0.006 0.000 0.301 97 V C -0.947 175.148 176.094 0.001 0.000 1.044 97 V CA -0.781 61.464 62.300 -0.092 0.000 0.874 97 V CB 2.088 33.753 31.823 -0.263 0.000 1.002 97 V HN 0.557 nan 8.190 nan 0.000 0.424 98 W N 6.067 127.469 121.300 0.169 0.000 2.529 98 W HA 0.750 5.406 4.660 -0.006 0.000 0.321 98 W C -0.256 176.368 176.519 0.175 0.000 1.047 98 W CA -0.538 56.909 57.345 0.169 0.000 1.216 98 W CB 2.113 31.637 29.460 0.108 0.000 1.357 98 W HN 0.591 nan 8.180 nan 0.000 0.489 99 I N 2.143 122.960 120.570 0.412 0.000 2.785 99 I HA 0.638 4.805 4.170 -0.006 0.000 0.302 99 I C -2.487 173.777 176.117 0.245 0.000 1.069 99 I CA -3.142 58.347 61.300 0.315 0.000 1.045 99 I CB 2.522 40.723 38.000 0.335 0.000 1.236 99 I HN -0.014 nan 8.210 nan 0.000 0.429 100 P HA 0.298 nan 4.420 nan 0.000 0.274 100 P C -1.079 176.301 177.300 0.134 0.000 1.237 100 P CA -0.282 62.902 63.100 0.140 0.000 0.793 100 P CB 1.306 33.074 31.700 0.114 0.000 0.977 101 A N 2.508 125.391 122.820 0.105 0.000 2.330 101 A HA 0.667 4.983 4.320 -0.006 0.000 0.313 101 A C -2.309 175.319 177.584 0.073 0.000 1.124 101 A CA -1.570 50.520 52.037 0.089 0.000 0.774 101 A CB 0.192 19.237 19.000 0.076 0.000 1.198 101 A HN 0.417 nan 8.150 nan 0.000 0.465 102 P HA 0.124 nan 4.420 nan 0.000 0.272 102 P C -0.342 177.008 177.300 0.083 0.000 1.223 102 P CA -0.434 62.708 63.100 0.069 0.000 0.784 102 P CB 0.585 32.319 31.700 0.056 0.000 0.923 103 K N 3.026 123.480 120.400 0.092 0.000 2.543 103 K HA -0.021 4.296 4.320 -0.006 0.000 0.279 103 K C -1.747 174.906 176.600 0.089 0.000 1.001 103 K CA -0.603 55.747 56.287 0.106 0.000 1.088 103 K CB -0.176 32.382 32.500 0.096 0.000 0.863 103 K HN 0.399 nan 8.250 nan 0.000 0.488 104 P HA 0.125 nan 4.420 nan 0.000 0.277 104 P C -0.256 177.085 177.300 0.068 0.000 1.271 104 P CA -0.376 62.772 63.100 0.080 0.000 0.795 104 P CB 0.910 32.663 31.700 0.088 0.000 1.101 105 K N -0.026 120.408 120.400 0.055 0.000 2.168 105 K HA 0.056 4.372 4.320 -0.006 0.000 0.201 105 K C 0.478 177.103 176.600 0.042 0.000 1.049 105 K CA 1.013 57.327 56.287 0.044 0.000 0.974 105 K CB -0.051 32.471 32.500 0.037 0.000 0.792 105 K HN 0.383 nan 8.250 nan 0.000 0.463 106 N N 0.030 118.756 118.700 0.044 0.000 2.679 106 N HA 0.153 4.890 4.740 -0.006 0.000 0.240 106 N C -1.694 173.838 175.510 0.036 0.000 1.537 106 N CA -0.036 53.037 53.050 0.037 0.000 0.793 106 N CB 0.789 39.294 38.487 0.030 0.000 1.391 106 N HN 0.078 nan 8.380 nan 0.000 0.524 107 A N 0.350 123.197 122.820 0.045 0.000 2.425 107 A HA 0.448 4.765 4.320 -0.006 0.000 0.249 107 A C 0.545 178.141 177.584 0.019 0.000 1.084 107 A CA 0.178 52.238 52.037 0.038 0.000 0.781 107 A CB 0.119 19.156 19.000 0.062 0.000 1.019 107 A HN 0.350 nan 8.150 nan 0.000 0.490 108 T N 1.674 116.220 114.554 -0.014 0.000 2.916 108 T HA 0.366 4.713 4.350 -0.006 0.000 0.303 108 T C 0.075 174.768 174.700 -0.013 0.000 1.025 108 T CA 0.175 62.251 62.100 -0.041 0.000 1.142 108 T CB 0.276 69.074 68.868 -0.116 0.000 0.947 108 T HN 0.417 nan 8.240 nan 0.000 0.544 109 V N 5.501 125.416 119.914 0.002 0.000 2.398 109 V HA 0.395 4.511 4.120 -0.006 0.000 0.286 109 V C 0.044 176.153 176.094 0.024 0.000 1.026 109 V CA -0.779 61.544 62.300 0.039 0.000 0.868 109 V CB 1.355 33.219 31.823 0.069 0.000 0.982 109 V HN 0.687 nan 8.190 nan 0.000 0.443 110 L N 6.173 127.414 121.223 0.029 0.000 2.272 110 L HA 0.577 4.914 4.340 -0.006 0.000 0.289 110 L C -0.530 176.504 176.870 0.272 0.000 1.032 110 L CA -0.220 54.619 54.840 -0.001 0.000 0.810 110 L CB 1.285 43.190 42.059 -0.257 0.000 1.205 110 L HN 0.492 nan 8.230 nan 0.000 0.422 111 I N 3.076 123.861 120.570 0.357 0.000 2.362 111 I HA 0.229 4.396 4.170 -0.006 0.000 0.289 111 I C -0.544 175.912 176.117 0.564 0.000 0.994 111 I CA -0.435 61.114 61.300 0.415 0.000 1.158 111 I CB 1.554 39.657 38.000 0.172 0.000 1.315 111 I HN 0.648 nan 8.210 nan 0.000 0.451 112 W N 8.452 129.904 121.300 0.254 0.000 2.351 112 W HA 0.571 5.228 4.660 -0.006 0.000 0.311 112 W C -1.544 174.887 176.519 -0.147 0.000 1.168 112 W CA -0.614 56.610 57.345 -0.202 0.000 1.200 112 W CB 1.202 30.519 29.460 -0.238 0.000 1.221 112 W HN 0.355 nan 8.180 nan 0.000 0.519 113 I N 8.914 128.895 120.570 -0.982 0.000 2.382 113 I HA 0.078 4.244 4.170 -0.006 0.000 0.285 113 I C -0.235 175.162 176.117 -1.201 0.000 1.007 113 I CA -1.107 59.696 61.300 -0.829 0.000 1.142 113 I CB 0.862 38.510 38.000 -0.587 0.000 1.289 113 I HN 0.300 nan 8.210 nan 0.000 0.453 114 Y N 4.677 124.591 120.300 -0.645 0.000 2.426 114 Y HA 0.650 5.197 4.550 -0.006 0.000 0.344 114 Y C 0.785 176.543 175.900 -0.236 0.000 1.256 114 Y CA -0.783 57.025 58.100 -0.486 0.000 1.451 114 Y CB -0.100 38.327 38.460 -0.056 0.000 1.342 114 Y HN 0.516 nan 8.280 nan 0.000 0.600 115 G N -0.995 107.833 108.800 0.046 0.000 2.583 115 G HA2 0.499 4.455 3.960 -0.006 0.000 0.280 115 G HA3 0.499 4.455 3.960 -0.006 0.000 0.280 115 G C 0.226 175.181 174.900 0.092 0.000 1.376 115 G CA -0.926 44.162 45.100 -0.020 0.000 1.043 115 G HN 1.668 nan 8.290 nan 0.000 0.538 116 G N -2.946 105.805 108.800 -0.081 0.000 2.598 116 G HA2 0.432 4.388 3.960 -0.006 0.000 0.221 116 G HA3 0.432 4.388 3.960 -0.006 0.000 0.221 116 G C 0.966 175.798 174.900 -0.113 0.000 1.019 116 G CA 0.775 45.834 45.100 -0.070 0.000 0.912 116 G HN 2.298 nan 8.290 nan 0.000 0.574 117 G N -0.404 108.249 108.800 -0.246 0.000 2.166 117 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.260 117 G HA3 -0.155 3.801 3.960 -0.006 0.000 0.260 117 G C 0.910 175.805 174.900 -0.008 0.000 0.986 117 G CA 0.677 45.648 45.100 -0.214 0.000 0.683 117 G HN 1.688 nan 8.290 nan 0.000 0.527 118 F N -2.508 117.460 119.950 0.029 0.000 2.935 118 F HA -0.271 4.253 4.527 -0.006 0.000 0.317 118 F C 1.759 177.632 175.800 0.123 0.000 0.699 118 F CA 2.021 60.043 58.000 0.037 0.000 1.127 118 F CB -1.509 37.294 39.000 -0.328 0.000 1.491 118 F HN 0.426 nan 8.300 nan 0.000 0.337 119 Q N -0.855 119.069 119.800 0.207 0.000 2.391 119 Q HA 0.284 4.621 4.340 -0.006 0.000 0.243 119 Q C 1.239 177.314 176.000 0.125 0.000 0.874 119 Q CA 1.432 57.344 55.803 0.182 0.000 0.950 119 Q CB 0.638 29.446 28.738 0.116 0.000 1.103 119 Q HN 0.566 nan 8.270 nan 0.000 0.544 120 T N -2.917 111.686 114.554 0.083 0.000 2.865 120 T HA 0.814 5.160 4.350 -0.006 0.000 0.294 120 T C 0.031 174.727 174.700 -0.007 0.000 1.119 120 T CA -0.392 61.725 62.100 0.029 0.000 1.007 120 T CB 2.513 71.387 68.868 0.010 0.000 1.225 120 T HN 0.322 nan 8.240 nan 0.000 0.515 121 G N -0.547 108.163 108.800 -0.150 0.000 2.362 121 G HA2 0.430 4.386 3.960 -0.006 0.000 0.656 121 G HA3 0.430 4.386 3.960 -0.006 0.000 0.656 121 G C -0.704 173.641 174.900 -0.925 0.000 1.376 121 G CA -0.101 44.743 45.100 -0.426 0.000 0.971 121 G HN 1.480 nan 8.290 nan 0.000 0.636 122 T N -1.714 112.197 114.554 -1.073 0.000 2.885 122 T HA 0.649 4.996 4.350 -0.006 0.000 0.322 122 T C 1.503 175.982 174.700 -0.368 0.000 1.387 122 T CA 0.997 62.601 62.100 -0.827 0.000 1.041 122 T CB 1.237 69.918 68.868 -0.311 0.000 1.287 122 T HN 2.073 nan 8.240 nan 0.000 0.491 123 S N 1.171 116.937 115.700 0.111 0.000 2.515 123 S HA -0.010 4.457 4.470 -0.006 0.000 0.231 123 S C 1.595 176.330 174.600 0.226 0.000 0.987 123 S CA 1.084 59.547 58.200 0.439 0.000 0.936 123 S CB -0.413 63.100 63.200 0.521 0.000 0.766 123 S HN 0.826 nan 8.310 nan 0.000 0.528 124 S N 1.002 116.616 115.700 -0.144 0.000 2.605 124 S HA 0.378 4.845 4.470 -0.006 0.000 0.217 124 S C 0.482 174.754 174.600 -0.547 0.000 0.958 124 S CA -0.689 57.062 58.200 -0.748 0.000 0.919 124 S CB -0.654 61.766 63.200 -1.299 0.000 0.780 124 S HN 0.473 nan 8.310 nan 0.000 0.507 125 L N 2.291 123.293 121.223 -0.368 0.000 2.506 125 L HA 0.051 4.387 4.340 -0.006 0.000 0.281 125 L C 2.198 178.802 176.870 -0.444 0.000 1.228 125 L CA 0.029 54.565 54.840 -0.506 0.000 0.850 125 L CB 0.108 41.658 42.059 -0.848 0.000 1.110 125 L HN 0.431 nan 8.230 nan 0.000 0.496 126 H N 2.659 121.475 119.070 -0.423 0.000 2.456 126 H HA -0.101 4.452 4.556 -0.006 0.000 0.296 126 H C 1.587 176.686 175.328 -0.382 0.000 1.079 126 H CA 1.859 57.731 56.048 -0.293 0.000 1.322 126 H CB 0.517 30.152 29.762 -0.213 0.000 1.388 126 H HN 0.589 nan 8.280 nan 0.000 0.538 127 V N -1.376 118.076 119.914 -0.770 0.000 3.380 127 V HA -0.070 4.047 4.120 -0.006 0.000 0.268 127 V C 0.576 176.072 176.094 -0.997 0.000 1.168 127 V CA 0.560 62.365 62.300 -0.824 0.000 1.156 127 V CB -1.012 30.383 31.823 -0.713 0.000 0.785 127 V HN 0.214 nan 8.190 nan 0.000 0.487 128 Y N 0.312 119.997 120.300 -1.026 0.000 2.658 128 Y HA 0.493 5.039 4.550 -0.006 0.000 0.276 128 Y C 0.552 175.777 175.900 -1.126 0.000 1.167 128 Y CA -2.101 54.986 58.100 -1.688 0.000 1.230 128 Y CB -0.627 37.301 38.460 -0.887 0.000 1.144 128 Y HN 0.274 nan 8.280 nan 0.000 0.529 129 D N 0.390 120.412 120.400 -0.630 0.000 2.325 129 D HA 0.196 4.833 4.640 -0.006 0.000 0.251 129 D C 1.350 177.327 176.300 -0.538 0.000 1.196 129 D CA 0.118 53.900 54.000 -0.364 0.000 0.866 129 D CB 1.410 42.150 40.800 -0.099 0.000 1.101 129 D HN 0.418 nan 8.370 nan 0.000 0.476 130 G N 3.723 111.719 108.800 -1.341 0.000 2.920 130 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.208 130 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.208 130 G C 1.319 175.651 174.900 -0.947 0.000 1.159 130 G CA 0.306 44.786 45.100 -1.034 0.000 0.784 130 G HN 0.608 nan 8.290 nan 0.000 0.535 131 K N -0.067 119.641 120.400 -1.152 0.000 2.147 131 K HA -0.078 4.238 4.320 -0.006 0.000 0.205 131 K C 1.728 178.000 176.600 -0.547 0.000 1.049 131 K CA 0.989 56.875 56.287 -0.669 0.000 0.936 131 K CB -0.502 31.657 32.500 -0.569 0.000 0.722 131 K HN 0.253 nan 8.250 nan 0.000 0.446 132 F N 2.105 121.932 119.950 -0.205 0.000 2.075 132 F HA -0.079 4.444 4.527 -0.006 0.000 0.297 132 F C 2.351 178.139 175.800 -0.020 0.000 1.113 132 F CA 0.978 58.924 58.000 -0.090 0.000 1.218 132 F CB -0.870 38.112 39.000 -0.029 0.000 0.984 132 F HN -0.152 nan 8.300 nan 0.000 0.472 133 L N 0.069 121.359 121.223 0.113 0.000 2.021 133 L HA -0.324 4.013 4.340 -0.006 0.000 0.215 133 L C 2.704 179.595 176.870 0.036 0.000 1.074 133 L CA 1.519 56.378 54.840 0.031 0.000 0.760 133 L CB -1.080 40.951 42.059 -0.047 0.000 0.889 133 L HN 0.240 nan 8.230 nan 0.000 0.433 134 A N -0.370 122.460 122.820 0.017 0.000 1.897 134 A HA -0.198 4.118 4.320 -0.006 0.000 0.215 134 A C 2.305 179.932 177.584 0.072 0.000 1.181 134 A CA 1.518 53.594 52.037 0.064 0.000 0.620 134 A CB -0.421 18.650 19.000 0.118 0.000 0.821 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 R N -0.008 120.524 120.500 0.053 0.000 2.082 135 R HA -0.093 4.244 4.340 -0.006 0.000 0.234 135 R C 1.803 178.187 176.300 0.141 0.000 1.136 135 R CA 2.461 58.617 56.100 0.092 0.000 0.935 135 R CB -1.084 29.258 30.300 0.071 0.000 0.842 135 R HN 0.231 nan 8.270 nan 0.000 0.430 136 V N 0.616 120.634 119.914 0.173 0.000 2.407 136 V HA -0.046 4.070 4.120 -0.006 0.000 0.245 136 V C 1.594 177.745 176.094 0.095 0.000 1.041 136 V CA 1.816 64.211 62.300 0.158 0.000 1.040 136 V CB -0.321 31.611 31.823 0.182 0.000 0.671 136 V HN 0.332 nan 8.190 nan 0.000 0.455 137 E N -0.399 119.846 120.200 0.074 0.000 2.498 137 E HA 0.145 4.492 4.350 -0.006 0.000 0.203 137 E C 0.166 176.793 176.600 0.046 0.000 1.013 137 E CA -0.192 56.238 56.400 0.049 0.000 0.927 137 E CB 0.324 30.038 29.700 0.025 0.000 1.012 137 E HN 0.424 nan 8.360 nan 0.000 0.482 138 R N 0.032 120.569 120.500 0.061 0.000 3.416 138 R HA -0.138 4.199 4.340 -0.006 0.000 0.263 138 R C 0.356 176.687 176.300 0.051 0.000 1.053 138 R CA 0.715 56.854 56.100 0.064 0.000 0.705 138 R CB -3.115 27.223 30.300 0.064 0.000 1.124 138 R HN 0.090 nan 8.270 nan 0.000 0.444 139 V N -2.469 117.471 119.914 0.044 0.000 2.834 139 V HA 0.659 4.775 4.120 -0.006 0.000 0.313 139 V C 1.201 177.347 176.094 0.086 0.000 1.060 139 V CA -1.249 61.073 62.300 0.037 0.000 0.989 139 V CB 2.318 34.137 31.823 -0.007 0.000 1.041 139 V HN 0.144 nan 8.190 nan 0.000 0.459 140 I N 2.079 122.711 120.570 0.103 0.000 2.395 140 I HA 0.408 4.574 4.170 -0.006 0.000 0.289 140 I C -0.388 175.841 176.117 0.186 0.000 1.023 140 I CA -0.256 61.142 61.300 0.163 0.000 1.350 140 I CB 1.584 39.673 38.000 0.148 0.000 1.409 140 I HN 0.431 nan 8.210 nan 0.000 0.507 141 V N 7.245 127.337 119.914 0.297 0.000 2.495 141 V HA 0.477 4.594 4.120 -0.006 0.000 0.298 141 V C -0.090 176.313 176.094 0.516 0.000 1.031 141 V CA -0.637 61.890 62.300 0.378 0.000 0.871 141 V CB 1.903 33.932 31.823 0.343 0.000 0.988 141 V HN 0.394 nan 8.190 nan 0.000 0.432 142 V N 3.595 123.772 119.914 0.439 0.000 2.769 142 V HA 0.884 5.001 4.120 -0.006 0.000 0.312 142 V C -0.138 176.216 176.094 0.434 0.000 1.061 142 V CA -0.326 62.187 62.300 0.355 0.000 0.931 142 V CB 2.350 34.293 31.823 0.200 0.000 1.010 142 V HN 1.058 nan 8.190 nan 0.000 0.433 143 S N 4.353 120.281 115.700 0.380 0.000 2.550 143 S HA 0.878 5.345 4.470 -0.006 0.000 0.270 143 S C -1.053 173.698 174.600 0.252 0.000 1.145 143 S CA -0.807 57.626 58.200 0.388 0.000 0.852 143 S CB 2.350 65.915 63.200 0.609 0.000 1.119 143 S HN 1.014 nan 8.310 nan 0.000 0.465 144 M N 1.245 120.980 119.600 0.225 0.000 2.593 144 M HA 0.662 5.138 4.480 -0.006 0.000 0.290 144 M C -2.077 174.455 176.300 0.386 0.000 1.244 144 M CA -0.527 54.897 55.300 0.205 0.000 0.857 144 M CB 1.371 33.928 32.600 -0.071 0.000 1.738 144 M HN 0.608 nan 8.290 nan 0.000 0.461 145 N N 2.417 121.395 118.700 0.464 0.000 2.473 145 N HA 0.665 5.401 4.740 -0.006 0.000 0.291 145 N C -1.457 174.324 175.510 0.452 0.000 1.083 145 N CA 0.054 53.389 53.050 0.474 0.000 0.951 145 N CB 0.840 39.542 38.487 0.359 0.000 1.164 145 N HN 0.734 nan 8.380 nan 0.000 0.480 146 Y N -1.889 118.585 120.300 0.290 0.000 2.524 146 Y HA 0.567 5.114 4.550 -0.005 0.000 0.347 146 Y C -0.136 175.885 175.900 0.200 0.000 1.005 146 Y CA -1.310 56.904 58.100 0.190 0.000 1.025 146 Y CB 1.020 39.527 38.460 0.078 0.000 1.275 146 Y HN 0.197 nan 8.280 nan 0.000 0.460 147 R N 1.950 122.587 120.500 0.227 0.000 2.590 147 R HA 0.525 4.861 4.340 -0.006 0.000 0.274 147 R C -0.400 176.045 176.300 0.241 0.000 1.061 147 R CA -0.239 55.932 56.100 0.119 0.000 1.081 147 R CB 0.980 31.289 30.300 0.014 0.000 0.984 147 R HN 0.732 nan 8.270 nan 0.000 0.448 148 V N -0.791 119.264 119.914 0.236 0.000 3.126 148 V HA 0.885 5.002 4.120 -0.006 0.000 0.314 148 V C 0.599 176.901 176.094 0.346 0.000 1.138 148 V CA -0.159 62.396 62.300 0.424 0.000 1.034 148 V CB 1.266 33.245 31.823 0.259 0.000 1.075 148 V HN 0.985 nan 8.190 nan 0.000 0.442 149 G N 0.873 109.926 108.800 0.422 0.000 2.575 149 G HA2 0.043 4.000 3.960 -0.006 0.000 0.267 149 G HA3 0.043 4.000 3.960 -0.006 0.000 0.267 149 G C 0.989 176.020 174.900 0.219 0.000 1.264 149 G CA 0.976 46.264 45.100 0.313 0.000 0.935 149 G HN 2.249 nan 8.290 nan 0.000 0.568 150 A N -1.048 121.664 122.820 -0.180 0.000 1.930 150 A HA 0.235 4.552 4.320 -0.006 0.000 0.217 150 A C 2.660 180.236 177.584 -0.013 0.000 1.175 150 A CA 2.175 53.885 52.037 -0.546 0.000 0.627 150 A CB -0.368 18.059 19.000 -0.955 0.000 0.815 150 A HN 1.060 nan 8.150 nan 0.000 0.443 151 L N -0.890 120.343 121.223 0.017 0.000 2.265 151 L HA -0.106 4.231 4.340 -0.006 0.000 0.215 151 L C 2.469 179.340 176.870 0.002 0.000 1.117 151 L CA 0.952 55.774 54.840 -0.031 0.000 0.782 151 L CB -0.328 41.655 42.059 -0.127 0.000 0.914 151 L HN 0.496 nan 8.230 nan 0.000 0.441 152 G N -1.784 107.035 108.800 0.032 0.000 2.709 152 G HA2 0.007 3.964 3.960 -0.006 0.000 0.208 152 G HA3 0.007 3.964 3.960 -0.006 0.000 0.208 152 G C 0.884 175.445 174.900 -0.565 0.000 1.129 152 G CA 0.025 44.993 45.100 -0.221 0.000 0.793 152 G HN 0.314 nan 8.290 nan 0.000 0.524 153 F N -0.568 119.465 119.950 0.138 0.000 2.899 153 F HA 0.421 4.944 4.527 -0.006 0.000 0.337 153 F C 0.346 176.260 175.800 0.190 0.000 1.129 153 F CA -0.943 57.137 58.000 0.134 0.000 1.128 153 F CB 0.435 39.506 39.000 0.118 0.000 1.154 153 F HN -0.089 nan 8.300 nan 0.000 0.531 154 L N 2.327 123.697 121.223 0.245 0.000 2.615 154 L HA 0.362 4.698 4.340 -0.006 0.000 0.284 154 L C 0.100 177.040 176.870 0.115 0.000 1.237 154 L CA 0.372 55.298 54.840 0.144 0.000 0.905 154 L CB 0.211 42.170 42.059 -0.167 0.000 1.149 154 L HN 0.159 nan 8.230 nan 0.000 0.499 155 A N 5.748 128.653 122.820 0.141 0.000 2.393 155 A HA 0.754 5.070 4.320 -0.006 0.000 0.306 155 A C -1.498 176.106 177.584 0.033 0.000 1.050 155 A CA -0.549 51.534 52.037 0.078 0.000 0.724 155 A CB 1.415 20.478 19.000 0.104 0.000 1.248 155 A HN 0.595 nan 8.150 nan 0.000 0.424 156 L N 3.431 124.657 121.223 0.006 0.000 2.485 156 L HA 0.451 4.787 4.340 -0.006 0.000 0.260 156 L C -2.642 174.235 176.870 0.012 0.000 0.998 156 L CA -1.643 53.196 54.840 -0.001 0.000 0.883 156 L CB 1.602 43.641 42.059 -0.034 0.000 1.196 156 L HN 0.369 nan 8.230 nan 0.000 0.443 157 P HA 0.239 nan 4.420 nan 0.000 0.261 157 P C 0.884 178.199 177.300 0.025 0.000 1.173 157 P CA 1.231 64.350 63.100 0.032 0.000 0.760 157 P CB 0.715 32.436 31.700 0.035 0.000 0.783 158 G N 2.466 111.283 108.800 0.029 0.000 2.267 158 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.257 158 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.257 158 G C 0.491 175.399 174.900 0.014 0.000 0.998 158 G CA -0.023 45.090 45.100 0.022 0.000 0.620 158 G HN 0.680 nan 8.290 nan 0.000 0.529 159 N N 1.570 120.275 118.700 0.010 0.000 2.437 159 N HA 0.411 5.147 4.740 -0.006 0.000 0.243 159 N C -0.897 174.614 175.510 0.001 0.000 1.041 159 N CA -2.045 51.007 53.050 0.002 0.000 0.940 159 N CB 1.600 40.084 38.487 -0.004 0.000 1.133 159 N HN 0.137 nan 8.380 nan 0.000 0.506 160 P HA -0.036 nan 4.420 nan 0.000 0.239 160 P C 0.387 177.689 177.300 0.003 0.000 1.184 160 P CA 0.597 63.694 63.100 -0.006 0.000 0.760 160 P CB 0.615 32.306 31.700 -0.014 0.000 0.884 161 E N 0.495 120.700 120.200 0.007 0.000 2.208 161 E HA 0.043 4.389 4.350 -0.006 0.000 0.193 161 E C 1.068 177.690 176.600 0.037 0.000 0.988 161 E CA 0.670 57.085 56.400 0.025 0.000 0.828 161 E CB -0.206 29.501 29.700 0.012 0.000 0.763 161 E HN 0.220 nan 8.360 nan 0.000 0.478 162 A N 0.579 123.398 122.820 -0.002 0.000 3.277 162 A HA 0.311 4.627 4.320 -0.006 0.000 0.281 162 A C -2.258 175.325 177.584 -0.002 0.000 1.179 162 A CA -0.810 51.210 52.037 -0.028 0.000 0.879 162 A CB 0.692 19.580 19.000 -0.188 0.000 1.374 162 A HN -0.100 nan 8.150 nan 0.000 0.590 163 P HA 0.255 nan 4.420 nan 0.000 0.226 163 P C 0.903 178.248 177.300 0.075 0.000 1.161 163 P CA 1.641 64.767 63.100 0.044 0.000 0.804 163 P CB 0.427 32.151 31.700 0.039 0.000 0.829 164 G N 0.171 109.020 108.800 0.082 0.000 2.555 164 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.686 164 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.686 164 G C -0.414 174.544 174.900 0.096 0.000 1.275 164 G CA -0.307 44.856 45.100 0.105 0.000 0.871 164 G HN 0.051 nan 8.290 nan 0.000 0.603 165 N N -1.684 117.054 118.700 0.064 0.000 2.753 165 N HA -0.215 4.521 4.740 -0.006 0.000 0.251 165 N C 1.526 176.903 175.510 -0.223 0.000 1.097 165 N CA 2.033 55.027 53.050 -0.093 0.000 0.786 165 N CB -1.155 37.262 38.487 -0.117 0.000 1.137 165 N HN 0.696 nan 8.380 nan 0.000 0.566 166 M N -0.589 118.854 119.600 -0.261 0.000 2.117 166 M HA 0.036 4.513 4.480 -0.006 0.000 0.262 166 M C 2.402 178.560 176.300 -0.238 0.000 1.065 166 M CA 2.098 57.327 55.300 -0.119 0.000 1.114 166 M CB -0.516 32.018 32.600 -0.110 0.000 1.361 166 M HN 0.322 nan 8.290 nan 0.000 0.408 167 G N -0.104 108.291 108.800 -0.675 0.000 2.442 167 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.219 167 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.219 167 G C 1.586 176.363 174.900 -0.205 0.000 1.141 167 G CA 0.795 45.694 45.100 -0.334 0.000 0.763 167 G HN 0.401 nan 8.290 nan 0.000 0.554 168 L N -0.937 120.042 121.223 -0.407 0.000 2.093 168 L HA 0.089 4.426 4.340 -0.006 0.000 0.208 168 L C 2.638 179.201 176.870 -0.512 0.000 1.085 168 L CA 0.624 55.071 54.840 -0.655 0.000 0.755 168 L CB -0.341 40.879 42.059 -1.398 0.000 0.904 168 L HN 0.170 nan 8.230 nan 0.000 0.435 169 F N 0.227 120.048 119.950 -0.216 0.000 2.234 169 F HA -0.217 4.306 4.527 -0.006 0.000 0.299 169 F C 2.277 178.128 175.800 0.085 0.000 1.087 169 F CA 0.903 58.913 58.000 0.015 0.000 1.340 169 F CB -0.315 38.699 39.000 0.023 0.000 1.031 169 F HN 0.143 nan 8.300 nan 0.000 0.500 170 D N 0.280 120.813 120.400 0.222 0.000 2.092 170 D HA -0.206 4.430 4.640 -0.006 0.000 0.193 170 D C 2.157 178.602 176.300 0.242 0.000 0.994 170 D CA 1.455 55.643 54.000 0.314 0.000 0.828 170 D CB -0.743 40.244 40.800 0.313 0.000 0.963 170 D HN 0.371 nan 8.370 nan 0.000 0.450 171 Q N 0.405 120.256 119.800 0.086 0.000 2.077 171 Q HA -0.230 4.106 4.340 -0.006 0.000 0.206 171 Q C 2.287 178.311 176.000 0.039 0.000 0.989 171 Q CA 1.434 57.227 55.803 -0.017 0.000 0.853 171 Q CB -0.260 28.450 28.738 -0.047 0.000 0.907 171 Q HN 0.380 nan 8.270 nan 0.000 0.418 172 Q N 0.391 120.324 119.800 0.221 0.000 2.135 172 Q HA -0.198 4.139 4.340 -0.006 0.000 0.204 172 Q C 2.048 178.170 176.000 0.202 0.000 0.981 172 Q CA 1.088 57.064 55.803 0.288 0.000 0.856 172 Q CB -0.023 28.966 28.738 0.419 0.000 0.902 172 Q HN 0.322 nan 8.270 nan 0.000 0.425 173 L N 0.048 121.406 121.223 0.226 0.000 2.156 173 L HA 0.023 4.360 4.340 -0.006 0.000 0.208 173 L C 2.093 179.030 176.870 0.112 0.000 1.095 173 L CA 1.710 56.690 54.840 0.233 0.000 0.770 173 L CB -0.526 41.729 42.059 0.326 0.000 0.914 173 L HN 0.199 nan 8.230 nan 0.000 0.439 174 A N -0.199 122.496 122.820 -0.209 0.000 1.933 174 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 174 A C 2.173 179.720 177.584 -0.063 0.000 1.175 174 A CA 2.011 53.770 52.037 -0.463 0.000 0.628 174 A CB -0.887 17.594 19.000 -0.865 0.000 0.814 174 A HN 0.516 nan 8.150 nan 0.000 0.444 175 L N -0.975 120.229 121.223 -0.033 0.000 2.083 175 L HA -0.243 4.093 4.340 -0.006 0.000 0.209 175 L C 2.802 179.736 176.870 0.107 0.000 1.083 175 L CA 1.462 56.319 54.840 0.029 0.000 0.752 175 L CB -0.889 41.152 42.059 -0.030 0.000 0.899 175 L HN 0.458 nan 8.230 nan 0.000 0.433 176 Q N -0.585 119.295 119.800 0.132 0.000 2.096 176 Q HA -0.278 4.059 4.340 -0.006 0.000 0.204 176 Q C 2.082 178.163 176.000 0.135 0.000 0.982 176 Q CA 2.286 58.170 55.803 0.134 0.000 0.850 176 Q CB -0.369 28.460 28.738 0.152 0.000 0.901 176 Q HN 0.601 nan 8.270 nan 0.000 0.422 177 W N 0.808 122.114 121.300 0.010 0.000 2.338 177 W HA -0.233 4.424 4.660 -0.006 0.000 0.304 177 W C 1.915 178.433 176.519 -0.002 0.000 1.212 177 W CA 1.460 58.812 57.345 0.013 0.000 1.264 177 W CB -0.165 29.296 29.460 0.001 0.000 1.142 177 W HN -0.154 nan 8.180 nan 0.000 0.512 178 V N 1.024 121.130 119.914 0.319 0.000 2.343 178 V HA -0.333 3.783 4.120 -0.006 0.000 0.247 178 V C 2.565 178.639 176.094 -0.034 0.000 1.051 178 V CA 1.997 64.382 62.300 0.142 0.000 1.036 178 V CB -1.062 30.880 31.823 0.198 0.000 0.654 178 V HN 0.214 nan 8.190 nan 0.000 0.451 179 Q N 0.548 120.351 119.800 0.004 0.000 1.975 179 Q HA -0.234 4.102 4.340 -0.006 0.000 0.205 179 Q C 2.316 178.264 176.000 -0.086 0.000 0.990 179 Q CA 1.872 57.666 55.803 -0.016 0.000 0.845 179 Q CB -0.479 28.274 28.738 0.026 0.000 0.913 179 Q HN 0.619 nan 8.270 nan 0.000 0.420 180 K N 0.182 120.504 120.400 -0.129 0.000 2.103 180 K HA -0.098 4.219 4.320 -0.006 0.000 0.207 180 K C 1.676 178.106 176.600 -0.284 0.000 1.048 180 K CA 1.255 57.430 56.287 -0.186 0.000 0.930 180 K CB 0.027 32.417 32.500 -0.183 0.000 0.716 180 K HN 0.194 nan 8.250 nan 0.000 0.444 181 N N -0.202 118.210 118.700 -0.479 0.000 2.332 181 N HA 0.031 4.767 4.740 -0.006 0.000 0.190 181 N C 1.391 176.746 175.510 -0.259 0.000 1.117 181 N CA 0.213 52.922 53.050 -0.569 0.000 0.883 181 N CB 0.423 38.074 38.487 -1.393 0.000 1.089 181 N HN 0.016 nan 8.380 nan 0.000 0.480 182 I N 2.071 122.526 120.570 -0.191 0.000 2.676 182 I HA -0.020 4.147 4.170 -0.006 0.000 0.259 182 I C 2.150 178.336 176.117 0.115 0.000 1.194 182 I CA 0.365 61.678 61.300 0.021 0.000 1.473 182 I CB -0.157 37.847 38.000 0.008 0.000 1.096 182 I HN 0.001 nan 8.210 nan 0.000 0.443 183 A N 0.489 123.325 122.820 0.025 0.000 1.948 183 A HA -0.225 4.092 4.320 -0.006 0.000 0.220 183 A C 2.472 180.064 177.584 0.014 0.000 1.177 183 A CA 1.874 53.922 52.037 0.018 0.000 0.636 183 A CB -1.142 17.846 19.000 -0.020 0.000 0.815 183 A HN 0.470 nan 8.150 nan 0.000 0.449 184 A N -1.832 120.973 122.820 -0.025 0.000 2.067 184 A HA 0.124 4.440 4.320 -0.006 0.000 0.219 184 A C 1.602 179.027 177.584 -0.265 0.000 1.158 184 A CA 1.166 53.101 52.037 -0.170 0.000 0.661 184 A CB -0.597 18.227 19.000 -0.293 0.000 0.801 184 A HN 0.491 nan 8.150 nan 0.000 0.452 185 F N -1.225 118.679 119.950 -0.077 0.000 2.727 185 F HA 0.372 4.896 4.527 -0.006 0.000 0.302 185 F C 1.724 177.532 175.800 0.012 0.000 1.097 185 F CA 0.573 58.545 58.000 -0.047 0.000 1.330 185 F CB 0.329 39.287 39.000 -0.069 0.000 1.084 185 F HN 0.321 nan 8.300 nan 0.000 0.578 186 G N 0.258 109.150 108.800 0.152 0.000 2.135 186 G HA2 -0.067 3.889 3.960 -0.006 0.000 0.183 186 G HA3 -0.067 3.889 3.960 -0.006 0.000 0.183 186 G C 0.361 175.323 174.900 0.104 0.000 1.004 186 G CA -0.375 44.789 45.100 0.108 0.000 0.677 186 G HN 0.698 nan 8.290 nan 0.000 0.512 187 G N -0.611 108.255 108.800 0.110 0.000 2.441 187 G HA2 0.521 4.478 3.960 -0.006 0.000 0.334 187 G HA3 0.521 4.478 3.960 -0.006 0.000 0.334 187 G C -0.485 174.446 174.900 0.052 0.000 1.161 187 G CA -0.541 44.610 45.100 0.085 0.000 0.935 187 G HN 0.345 nan 8.290 nan 0.000 0.488 188 N N 1.540 120.263 118.700 0.038 0.000 2.589 188 N HA 0.296 5.032 4.740 -0.006 0.000 0.232 188 N C -1.179 174.343 175.510 0.020 0.000 1.015 188 N CA -2.481 50.582 53.050 0.022 0.000 0.931 188 N CB 1.900 40.396 38.487 0.014 0.000 1.150 188 N HN 0.095 nan 8.380 nan 0.000 0.512 189 P HA -0.148 nan 4.420 nan 0.000 0.222 189 P C 0.440 177.751 177.300 0.018 0.000 1.142 189 P CA 1.189 64.299 63.100 0.017 0.000 0.788 189 P CB 0.481 32.182 31.700 0.002 0.000 0.767 190 K N -0.850 119.556 120.400 0.009 0.000 2.426 190 K HA 0.117 4.433 4.320 -0.006 0.000 0.193 190 K C 0.834 177.429 176.600 -0.007 0.000 1.028 190 K CA 0.218 56.505 56.287 0.001 0.000 1.047 190 K CB 0.183 32.682 32.500 -0.001 0.000 0.821 190 K HN -0.080 nan 8.250 nan 0.000 0.513 191 S N 1.228 116.926 115.700 -0.004 0.000 2.060 191 S HA 0.249 4.716 4.470 -0.006 0.000 0.156 191 S C -1.058 173.539 174.600 -0.006 0.000 1.690 191 S CA -0.599 57.588 58.200 -0.022 0.000 1.238 191 S CB 0.342 63.518 63.200 -0.040 0.000 1.150 191 S HN -0.138 nan 8.310 nan 0.000 0.437 192 V N 3.224 123.153 119.914 0.026 0.000 2.417 192 V HA 0.527 4.644 4.120 -0.006 0.000 0.291 192 V C 0.114 176.268 176.094 0.101 0.000 1.024 192 V CA -0.441 61.900 62.300 0.068 0.000 0.861 192 V CB 1.827 33.717 31.823 0.112 0.000 0.985 192 V HN 0.601 nan 8.190 nan 0.000 0.436 193 T N 6.561 121.155 114.554 0.068 0.000 2.792 193 T HA 0.610 4.957 4.350 -0.006 0.000 0.280 193 T C -0.286 174.483 174.700 0.116 0.000 0.990 193 T CA -0.341 61.817 62.100 0.096 0.000 0.960 193 T CB 0.927 69.803 68.868 0.013 0.000 0.939 193 T HN 0.355 nan 8.240 nan 0.000 0.439 194 L N 4.817 126.108 121.223 0.113 0.000 2.326 194 L HA 0.697 5.034 4.340 -0.006 0.000 0.278 194 L C -0.405 176.606 176.870 0.234 0.000 1.092 194 L CA -0.881 54.000 54.840 0.068 0.000 0.810 194 L CB 0.310 42.210 42.059 -0.265 0.000 1.153 194 L HN 0.593 nan 8.230 nan 0.000 0.439 195 F N 0.372 120.319 119.950 -0.005 0.000 2.588 195 F HA 0.977 5.501 4.527 -0.006 0.000 0.310 195 F C -0.296 175.402 175.800 -0.170 0.000 1.082 195 F CA -1.849 56.178 58.000 0.046 0.000 0.929 195 F CB 1.571 40.721 39.000 0.249 0.000 1.254 195 F HN 0.484 nan 8.300 nan 0.000 0.455 196 G N 1.372 109.929 108.800 -0.405 0.000 2.632 196 G HA2 0.492 4.448 3.960 -0.006 0.000 0.292 196 G HA3 0.492 4.448 3.960 -0.006 0.000 0.292 196 G C -2.439 172.111 174.900 -0.583 0.000 1.465 196 G CA -0.729 43.771 45.100 -0.999 0.000 0.824 196 G HN 0.915 nan 8.290 nan 0.000 0.509 200 G N 0.550 109.131 108.800 -0.366 0.000 2.422 200 G HA2 0.135 4.092 3.960 -0.006 0.000 0.218 200 G HA3 0.135 4.092 3.960 -0.006 0.000 0.218 200 G C 1.610 176.313 174.900 -0.327 0.000 1.146 200 G CA 1.715 46.565 45.100 -0.417 0.000 0.769 200 G HN 1.185 nan 8.290 nan 0.000 0.547 201 A N 1.205 123.890 122.820 -0.225 0.000 1.873 201 A HA 0.348 4.665 4.320 -0.006 0.000 0.215 201 A C 2.824 180.340 177.584 -0.114 0.000 1.186 201 A CA 2.072 54.016 52.037 -0.155 0.000 0.616 201 A CB -0.825 18.127 19.000 -0.080 0.000 0.823 201 A HN 0.750 nan 8.150 nan 0.000 0.442 202 A N -0.257 122.555 122.820 -0.014 0.000 1.940 202 A HA -0.101 4.216 4.320 -0.006 0.000 0.219 202 A C 2.403 180.051 177.584 0.107 0.000 1.176 202 A CA 2.155 54.218 52.037 0.042 0.000 0.631 202 A CB -0.869 18.250 19.000 0.198 0.000 0.814 202 A HN 0.468 nan 8.150 nan 0.000 0.446 203 S N -0.534 115.219 115.700 0.089 0.000 2.399 203 S HA -0.107 4.359 4.470 -0.006 0.000 0.231 203 S C 1.815 176.467 174.600 0.087 0.000 1.022 203 S CA 1.280 59.525 58.200 0.076 0.000 0.983 203 S CB -0.385 62.779 63.200 -0.061 0.000 0.803 203 S HN 0.343 nan 8.310 nan 0.000 0.480 204 V N 2.440 122.344 119.914 -0.017 0.000 2.358 204 V HA -0.150 3.966 4.120 -0.006 0.000 0.246 204 V C 2.685 178.801 176.094 0.037 0.000 1.047 204 V CA 1.932 64.211 62.300 -0.036 0.000 1.035 204 V CB -0.881 30.868 31.823 -0.124 0.000 0.658 204 V HN 0.704 nan 8.190 nan 0.000 0.452 205 S N -0.301 115.398 115.700 -0.002 0.000 2.423 205 S HA -0.062 4.404 4.470 -0.006 0.000 0.231 205 S C 1.878 176.635 174.600 0.262 0.000 1.014 205 S CA 1.182 59.425 58.200 0.071 0.000 0.965 205 S CB -0.483 62.568 63.200 -0.248 0.000 0.785 205 S HN 0.521 nan 8.310 nan 0.000 0.495 206 L N 0.480 121.818 121.223 0.190 0.000 2.240 206 L HA 0.052 4.389 4.340 -0.006 0.000 0.211 206 L C 2.782 179.706 176.870 0.089 0.000 1.106 206 L CA 0.948 55.865 54.840 0.127 0.000 0.793 206 L CB -0.612 41.540 42.059 0.155 0.000 0.927 206 L HN 0.375 nan 8.230 nan 0.000 0.446 207 H N -0.016 119.139 119.070 0.141 0.000 2.491 207 H HA -0.040 4.512 4.556 -0.006 0.000 0.290 207 H C 2.276 177.755 175.328 0.251 0.000 1.050 207 H CA 1.130 57.232 56.048 0.090 0.000 1.309 207 H CB 0.216 29.907 29.762 -0.119 0.000 1.392 207 H HN 0.340 nan 8.280 nan 0.000 0.554 208 L N 0.387 121.861 121.223 0.417 0.000 2.217 208 L HA -0.107 4.229 4.340 -0.006 0.000 0.211 208 L C 1.995 179.089 176.870 0.373 0.000 1.107 208 L CA 0.592 55.728 54.840 0.493 0.000 0.783 208 L CB -0.046 42.300 42.059 0.480 0.000 0.919 208 L HN 0.190 nan 8.230 nan 0.000 0.442 209 L N -2.113 119.242 121.223 0.220 0.000 2.529 209 L HA 0.100 4.437 4.340 -0.006 0.000 0.223 209 L C 1.113 177.947 176.870 -0.061 0.000 1.113 209 L CA -0.065 54.832 54.840 0.094 0.000 0.861 209 L CB 0.038 42.071 42.059 -0.044 0.000 1.012 209 L HN -0.003 nan 8.230 nan 0.000 0.461 210 S N 1.125 116.728 115.700 -0.161 0.000 2.430 210 S HA 0.235 4.702 4.470 -0.006 0.000 0.289 210 S C -1.150 173.373 174.600 -0.128 0.000 1.143 210 S CA -1.571 56.395 58.200 -0.391 0.000 1.067 210 S CB 0.966 63.538 63.200 -1.046 0.000 0.964 210 S HN -0.023 nan 8.310 nan 0.000 0.485 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C 1.497 178.813 177.300 0.027 0.000 1.154 211 P CA 1.533 64.623 63.100 -0.017 0.000 0.865 211 P CB -0.267 31.402 31.700 -0.050 0.000 0.789 212 G N -0.568 108.225 108.800 -0.011 0.000 2.470 212 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.220 212 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.220 212 G C 1.544 176.528 174.900 0.140 0.000 1.121 212 G CA 0.700 45.845 45.100 0.075 0.000 0.766 212 G HN 0.289 nan 8.290 nan 0.000 0.553 213 S N -0.821 114.971 115.700 0.153 0.000 2.524 213 S HA 0.079 4.545 4.470 -0.006 0.000 0.216 213 S C 1.673 176.489 174.600 0.360 0.000 0.987 213 S CA 0.207 58.606 58.200 0.332 0.000 0.909 213 S CB -0.113 63.387 63.200 0.500 0.000 0.781 213 S HN 0.678 nan 8.310 nan 0.000 0.521 214 H N 2.767 121.908 119.070 0.120 0.000 2.362 214 H HA -0.143 4.410 4.556 -0.006 0.000 0.294 214 H C 1.768 177.026 175.328 -0.118 0.000 1.113 214 H CA 2.004 58.041 56.048 -0.017 0.000 1.253 214 H CB 0.040 29.785 29.762 -0.029 0.000 1.363 214 H HN 0.439 nan 8.280 nan 0.000 0.494 215 S N -0.754 115.021 115.700 0.124 0.000 2.602 215 S HA 0.173 4.639 4.470 -0.006 0.000 0.240 215 S C 0.903 175.550 174.600 0.078 0.000 0.992 215 S CA -0.447 57.794 58.200 0.069 0.000 0.971 215 S CB 0.043 63.321 63.200 0.130 0.000 0.855 215 S HN 0.389 nan 8.310 nan 0.000 0.481 216 L N 1.543 122.870 121.223 0.173 0.000 2.700 216 L HA 0.525 4.862 4.340 -0.006 0.000 0.234 216 L C -0.207 176.869 176.870 0.344 0.000 1.156 216 L CA -0.387 54.587 54.840 0.223 0.000 0.946 216 L CB -0.392 41.804 42.059 0.229 0.000 1.216 216 L HN 0.556 nan 8.230 nan 0.000 0.493 217 F N -4.983 114.957 119.950 -0.016 0.000 2.770 217 F HA 0.442 4.966 4.527 -0.006 0.000 0.313 217 F C 0.271 176.048 175.800 -0.037 0.000 1.154 217 F CA -0.963 57.021 58.000 -0.026 0.000 0.923 217 F CB 0.534 39.515 39.000 -0.032 0.000 1.301 217 F HN -0.309 nan 8.300 nan 0.000 0.449 218 T N -0.237 114.327 114.554 0.017 0.000 2.990 218 T HA 0.378 4.725 4.350 -0.006 0.000 0.237 218 T C 0.548 175.211 174.700 -0.062 0.000 1.009 218 T CA 0.517 62.558 62.100 -0.099 0.000 1.195 218 T CB 0.019 68.858 68.868 -0.048 0.000 0.885 218 T HN 0.503 nan 8.240 nan 0.000 0.424 219 R N -0.162 120.406 120.500 0.114 0.000 2.905 219 R HA 0.805 5.141 4.340 -0.006 0.000 0.260 219 R C -1.621 174.893 176.300 0.357 0.000 1.086 219 R CA -0.825 55.366 56.100 0.152 0.000 0.978 219 R CB 2.013 32.240 30.300 -0.121 0.000 1.215 219 R HN 0.346 nan 8.270 nan 0.000 0.480 220 A N 1.264 124.311 122.820 0.378 0.000 2.486 220 A HA 0.653 4.970 4.320 -0.006 0.000 0.300 220 A C -1.142 176.535 177.584 0.156 0.000 1.048 220 A CA -0.643 51.551 52.037 0.262 0.000 0.696 220 A CB 1.274 20.398 19.000 0.207 0.000 1.278 220 A HN 0.541 nan 8.150 nan 0.000 0.405 221 I N 1.919 122.528 120.570 0.064 0.000 2.436 221 I HA 0.384 4.551 4.170 -0.006 0.000 0.289 221 I C -1.422 174.688 176.117 -0.011 0.000 1.010 221 I CA -0.699 60.561 61.300 -0.068 0.000 1.098 221 I CB 1.846 39.835 38.000 -0.019 0.000 1.266 221 I HN 0.402 nan 8.210 nan 0.000 0.434 222 L N 6.503 127.682 121.223 -0.073 0.000 2.353 222 L HA 0.375 4.711 4.340 -0.006 0.000 0.270 222 L C -0.340 176.520 176.870 -0.017 0.000 1.003 222 L CA -0.178 54.606 54.840 -0.092 0.000 0.862 222 L CB 1.340 43.263 42.059 -0.226 0.000 1.221 222 L HN 0.505 nan 8.230 nan 0.000 0.430 223 Q N 1.731 121.579 119.800 0.081 0.000 2.331 223 Q HA 0.426 4.763 4.340 -0.006 0.000 0.257 223 Q C 0.216 176.255 176.000 0.065 0.000 0.957 223 Q CA -0.525 55.381 55.803 0.171 0.000 0.923 223 Q CB 1.182 30.116 28.738 0.325 0.000 1.212 223 Q HN 0.586 nan 8.270 nan 0.000 0.443 224 S N 1.403 117.124 115.700 0.034 0.000 3.447 224 S HA -0.161 4.305 4.470 -0.006 0.000 0.371 224 S C 0.050 174.815 174.600 0.276 0.000 0.951 224 S CA 0.512 58.775 58.200 0.104 0.000 1.269 224 S CB -1.178 62.018 63.200 -0.007 0.000 0.919 224 S HN 0.975 nan 8.310 nan 0.000 0.516 225 G N -0.458 108.452 108.800 0.183 0.000 2.411 225 G HA2 0.654 4.611 3.960 -0.006 0.000 0.295 225 G HA3 0.654 4.611 3.960 -0.006 0.000 0.295 225 G C -1.061 173.781 174.900 -0.098 0.000 1.542 225 G CA 0.076 45.329 45.100 0.256 0.000 0.814 225 G HN 1.313 nan 8.290 nan 0.000 0.557 226 S N -1.000 114.529 115.700 -0.285 0.000 2.565 226 S HA 0.468 4.934 4.470 -0.006 0.000 0.274 226 S C 0.421 174.647 174.600 -0.622 0.000 1.144 226 S CA -0.209 57.628 58.200 -0.604 0.000 0.849 226 S CB 0.788 63.470 63.200 -0.863 0.000 1.103 226 S HN 1.954 nan 8.310 nan 0.000 0.455 227 F N 1.319 121.044 119.950 -0.375 0.000 2.494 227 F HA 0.070 4.593 4.527 -0.006 0.000 0.298 227 F C 1.394 177.012 175.800 -0.304 0.000 1.106 227 F CA 0.937 58.765 58.000 -0.287 0.000 1.452 227 F CB -0.448 38.467 39.000 -0.141 0.000 1.085 227 F HN 0.645 nan 8.300 nan 0.000 0.569 228 N N 1.187 119.432 118.700 -0.759 0.000 2.314 228 N HA 0.203 4.940 4.740 -0.006 0.000 0.200 228 N C 0.249 175.490 175.510 -0.449 0.000 1.135 228 N CA 0.380 53.194 53.050 -0.394 0.000 0.835 228 N CB -0.255 37.989 38.487 -0.404 0.000 0.989 228 N HN 0.340 nan 8.380 nan 0.000 0.478 229 A N 1.961 124.353 122.820 -0.713 0.000 2.351 229 A HA 0.385 4.701 4.320 -0.006 0.000 0.257 229 A C -1.044 175.971 177.584 -0.950 0.000 1.087 229 A CA -1.206 50.251 52.037 -0.966 0.000 0.798 229 A CB 0.574 18.686 19.000 -1.480 0.000 1.033 229 A HN 0.039 nan 8.150 nan 0.000 0.488 230 P HA -0.136 nan 4.420 nan 0.000 0.219 230 P C 1.039 178.112 177.300 -0.378 0.000 1.146 230 P CA 1.405 64.204 63.100 -0.503 0.000 0.808 230 P CB -0.123 31.215 31.700 -0.602 0.000 0.779 231 W N -1.180 119.927 121.300 -0.322 0.000 3.256 231 W HA 0.527 5.184 4.660 -0.005 0.000 0.269 231 W C 1.105 177.552 176.519 -0.120 0.000 1.310 231 W CA 0.335 57.544 57.345 -0.227 0.000 1.673 231 W CB -1.209 28.074 29.460 -0.296 0.000 1.115 231 W HN -0.096 nan 8.180 nan 0.000 0.686 232 A N 1.086 123.664 122.820 -0.402 0.000 2.044 232 A HA 0.310 4.627 4.320 -0.006 0.000 0.213 232 A C 0.698 178.202 177.584 -0.133 0.000 1.169 232 A CA 0.701 52.605 52.037 -0.221 0.000 0.724 232 A CB -0.263 18.384 19.000 -0.588 0.000 0.840 232 A HN -0.005 nan 8.150 nan 0.000 0.463 233 V N 0.905 120.733 119.914 -0.143 0.000 2.531 233 V HA 0.349 4.466 4.120 -0.006 0.000 0.301 233 V C -0.504 175.530 176.094 -0.100 0.000 1.034 233 V CA -0.619 61.601 62.300 -0.134 0.000 0.865 233 V CB 1.675 33.446 31.823 -0.086 0.000 0.995 233 V HN 0.225 nan 8.190 nan 0.000 0.424 234 T N 3.314 117.803 114.554 -0.109 0.000 2.780 234 T HA 0.282 4.628 4.350 -0.006 0.000 0.294 234 T C 0.500 175.177 174.700 -0.038 0.000 0.949 234 T CA -0.209 61.844 62.100 -0.077 0.000 1.074 234 T CB 0.897 69.707 68.868 -0.097 0.000 0.910 234 T HN 0.927 nan 8.240 nan 0.000 0.501 235 S N 3.727 119.422 115.700 -0.008 0.000 2.560 235 S HA 0.082 4.549 4.470 -0.006 0.000 0.284 235 S C 1.468 176.093 174.600 0.042 0.000 1.327 235 S CA -0.792 57.426 58.200 0.031 0.000 1.055 235 S CB 0.271 63.517 63.200 0.077 0.000 0.868 235 S HN 0.415 nan 8.310 nan 0.000 0.506 236 L N 2.143 123.399 121.223 0.055 0.000 2.089 236 L HA -0.112 4.224 4.340 -0.006 0.000 0.213 236 L C 2.129 179.064 176.870 0.108 0.000 1.079 236 L CA 1.929 56.809 54.840 0.066 0.000 0.758 236 L CB -1.814 40.282 42.059 0.061 0.000 0.891 236 L HN 0.933 nan 8.230 nan 0.000 0.433 237 Y N 0.959 121.254 120.300 -0.010 0.000 2.014 237 Y HA -0.303 4.244 4.550 -0.006 0.000 0.270 237 Y C 2.557 178.447 175.900 -0.017 0.000 1.145 237 Y CA 2.208 60.303 58.100 -0.010 0.000 1.106 237 Y CB -0.611 37.843 38.460 -0.009 0.000 0.968 237 Y HN 0.331 nan 8.280 nan 0.000 0.484 238 E N -0.115 120.014 120.200 -0.119 0.000 2.118 238 E HA -0.222 4.124 4.350 -0.006 0.000 0.195 238 E C 2.266 178.759 176.600 -0.179 0.000 0.992 238 E CA 1.191 57.444 56.400 -0.245 0.000 0.804 238 E CB -0.407 29.207 29.700 -0.143 0.000 0.741 238 E HN 0.563 nan 8.360 nan 0.000 0.458 239 A N 0.933 123.700 122.820 -0.089 0.000 2.015 239 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 239 A C 1.976 179.542 177.584 -0.029 0.000 1.163 239 A CA 1.023 53.025 52.037 -0.058 0.000 0.646 239 A CB -0.138 18.863 19.000 0.001 0.000 0.806 239 A HN 0.060 nan 8.150 nan 0.000 0.448 240 R N -1.290 119.189 120.500 -0.036 0.000 2.128 240 R HA -0.002 4.334 4.340 -0.006 0.000 0.211 240 R C 1.945 178.213 176.300 -0.055 0.000 1.067 240 R CA 0.845 56.934 56.100 -0.018 0.000 1.010 240 R CB -0.394 29.912 30.300 0.010 0.000 0.922 240 R HN 0.535 nan 8.270 nan 0.000 0.457 241 N N 1.363 119.979 118.700 -0.140 0.000 2.091 241 N HA -0.194 4.543 4.740 -0.006 0.000 0.193 241 N C 1.667 177.117 175.510 -0.101 0.000 1.021 241 N CA 1.648 54.599 53.050 -0.166 0.000 0.862 241 N CB 0.063 38.356 38.487 -0.324 0.000 1.018 241 N HN 0.099 nan 8.380 nan 0.000 0.429 242 R N -1.193 119.235 120.500 -0.118 0.000 2.073 242 R HA 0.055 4.391 4.340 -0.006 0.000 0.229 242 R C 2.081 178.430 176.300 0.081 0.000 1.120 242 R CA 1.578 57.616 56.100 -0.103 0.000 0.967 242 R CB -0.475 29.619 30.300 -0.343 0.000 0.862 242 R HN 0.199 nan 8.270 nan 0.000 0.436 243 T N 1.623 116.247 114.554 0.116 0.000 2.720 243 T HA -0.121 4.226 4.350 -0.006 0.000 0.268 243 T C 1.793 176.537 174.700 0.073 0.000 1.037 243 T CA 1.199 63.386 62.100 0.145 0.000 1.144 243 T CB -0.145 68.766 68.868 0.072 0.000 0.864 243 T HN 0.112 nan 8.240 nan 0.000 0.444 244 L N 0.957 122.201 121.223 0.036 0.000 2.005 244 L HA -0.064 4.273 4.340 -0.006 0.000 0.207 244 L C 2.483 179.376 176.870 0.038 0.000 1.072 244 L CA 1.006 55.861 54.840 0.024 0.000 0.744 244 L CB -0.718 41.346 42.059 0.007 0.000 0.895 244 L HN 0.154 nan 8.230 nan 0.000 0.433 245 N N 0.343 119.065 118.700 0.037 0.000 2.272 245 N HA -0.194 4.542 4.740 -0.006 0.000 0.185 245 N C 1.669 177.236 175.510 0.096 0.000 1.014 245 N CA 1.092 54.175 53.050 0.055 0.000 0.870 245 N CB -0.316 38.197 38.487 0.044 0.000 0.975 245 N HN 0.198 nan 8.380 nan 0.000 0.433 246 L N 0.351 121.652 121.223 0.131 0.000 2.127 246 L HA 0.177 4.514 4.340 -0.006 0.000 0.203 246 L C 2.029 178.954 176.870 0.092 0.000 1.080 246 L CA 1.015 55.948 54.840 0.155 0.000 0.768 246 L CB -0.817 41.379 42.059 0.228 0.000 0.924 246 L HN 0.090 nan 8.230 nan 0.000 0.444 247 A N 0.136 122.992 122.820 0.060 0.000 1.849 247 A HA -0.332 3.984 4.320 -0.006 0.000 0.217 247 A C 2.379 179.986 177.584 0.038 0.000 1.202 247 A CA 2.351 54.409 52.037 0.035 0.000 0.629 247 A CB -0.875 18.136 19.000 0.017 0.000 0.834 247 A HN 0.493 nan 8.150 nan 0.000 0.447 248 K N -0.457 119.965 120.400 0.036 0.000 2.032 248 K HA -0.197 4.120 4.320 -0.006 0.000 0.218 248 K C 1.836 178.457 176.600 0.035 0.000 1.054 248 K CA 2.142 58.448 56.287 0.031 0.000 0.941 248 K CB -0.528 31.989 32.500 0.028 0.000 0.720 248 K HN 0.406 nan 8.250 nan 0.000 0.449 249 L N 0.425 121.678 121.223 0.051 0.000 2.261 249 L HA -0.125 4.212 4.340 -0.006 0.000 0.216 249 L C 1.678 178.576 176.870 0.046 0.000 1.114 249 L CA 1.639 56.509 54.840 0.051 0.000 0.777 249 L CB -0.363 41.752 42.059 0.093 0.000 0.910 249 L HN 0.537 nan 8.230 nan 0.000 0.440 250 T N -3.974 110.610 114.554 0.051 0.000 3.214 250 T HA 0.311 4.657 4.350 -0.006 0.000 0.264 250 T C 1.079 175.800 174.700 0.034 0.000 1.012 250 T CA 0.100 62.229 62.100 0.047 0.000 0.901 250 T CB 0.305 69.209 68.868 0.060 0.000 1.070 250 T HN 0.328 nan 8.240 nan 0.000 0.561 251 G N 0.312 109.128 108.800 0.027 0.000 2.386 251 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.295 251 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.295 251 G C 0.472 175.386 174.900 0.023 0.000 0.979 251 G CA 0.103 45.216 45.100 0.021 0.000 1.193 251 G HN 0.650 nan 8.290 nan 0.000 0.508 252 c N 0.252 118.866 118.600 0.024 0.000 3.657 252 c HA 0.402 4.968 4.570 -0.006 0.000 0.291 252 c C 1.530 175.629 174.090 0.016 0.000 1.572 252 c CA 0.146 56.488 56.329 0.022 0.000 1.818 252 c CB -0.496 42.030 42.510 0.027 0.000 2.903 252 c HN 0.725 nan 8.230 nan 0.000 0.632 253 S N 1.915 117.625 115.700 0.016 0.000 2.563 253 S HA 0.305 4.772 4.470 -0.006 0.000 0.294 253 S C 0.356 174.962 174.600 0.010 0.000 1.279 253 S CA 0.704 58.911 58.200 0.012 0.000 1.069 253 S CB 0.647 63.855 63.200 0.013 0.000 0.828 253 S HN 0.475 nan 8.310 nan 0.000 0.497 254 R N 1.207 121.712 120.500 0.007 0.000 3.288 254 R HA 0.476 4.812 4.340 -0.006 0.000 0.245 254 R C 0.868 177.172 176.300 0.007 0.000 1.436 254 R CA -0.660 55.444 56.100 0.007 0.000 1.036 254 R CB 0.107 30.410 30.300 0.005 0.000 1.500 254 R HN 0.607 nan 8.270 nan 0.000 0.493 255 E N -0.833 119.371 120.200 0.006 0.000 2.564 255 E HA 0.120 4.466 4.350 -0.006 0.000 0.203 255 E C -0.231 176.372 176.600 0.005 0.000 0.867 255 E CA 0.021 56.424 56.400 0.006 0.000 1.250 255 E CB -0.330 29.375 29.700 0.007 0.000 1.215 255 E HN 0.313 nan 8.360 nan 0.000 0.566 256 N N 1.838 120.541 118.700 0.004 0.000 2.497 256 N HA 0.012 4.748 4.740 -0.006 0.000 0.271 256 N C 0.398 175.909 175.510 0.000 0.000 1.142 256 N CA 0.230 53.282 53.050 0.003 0.000 0.965 256 N CB 1.200 39.690 38.487 0.004 0.000 1.077 256 N HN 0.159 nan 8.380 nan 0.000 0.462 257 E N 1.468 121.667 120.200 -0.002 0.000 2.230 257 E HA -0.049 4.297 4.350 -0.006 0.000 0.192 257 E C 0.932 177.523 176.600 -0.015 0.000 0.987 257 E CA 0.919 57.313 56.400 -0.010 0.000 0.841 257 E CB 0.186 29.880 29.700 -0.010 0.000 0.783 257 E HN 0.629 nan 8.360 nan 0.000 0.481 258 T N 1.632 116.181 114.554 -0.007 0.000 2.995 258 T HA -0.087 4.260 4.350 -0.006 0.000 0.269 258 T C 1.522 176.223 174.700 0.001 0.000 1.091 258 T CA 0.739 62.837 62.100 -0.004 0.000 1.128 258 T CB -0.016 68.853 68.868 0.002 0.000 0.891 258 T HN 0.166 nan 8.240 nan 0.000 0.492 259 E N 1.304 121.504 120.200 0.002 0.000 2.072 259 E HA -0.021 4.325 4.350 -0.006 0.000 0.191 259 E C 2.243 178.846 176.600 0.004 0.000 0.985 259 E CA 0.800 57.203 56.400 0.006 0.000 0.801 259 E CB -0.356 29.348 29.700 0.006 0.000 0.750 259 E HN 0.517 nan 8.360 nan 0.000 0.452 260 I N 1.331 121.897 120.570 -0.007 0.000 2.264 260 I HA -0.259 3.908 4.170 -0.006 0.000 0.248 260 I C 2.288 178.392 176.117 -0.023 0.000 1.111 260 I CA 0.839 62.130 61.300 -0.015 0.000 1.382 260 I CB -0.265 37.719 38.000 -0.027 0.000 1.060 260 I HN 0.069 nan 8.210 nan 0.000 0.418 261 I N 0.373 120.922 120.570 -0.036 0.000 2.353 261 I HA -0.189 3.978 4.170 -0.006 0.000 0.248 261 I C 2.457 178.608 176.117 0.057 0.000 1.119 261 I CA 1.267 62.543 61.300 -0.041 0.000 1.417 261 I CB -1.300 36.662 38.000 -0.062 0.000 1.078 261 I HN 0.244 nan 8.210 nan 0.000 0.421 262 K N 0.582 121.009 120.400 0.044 0.000 2.063 262 K HA -0.236 4.081 4.320 -0.006 0.000 0.208 262 K C 2.402 179.038 176.600 0.061 0.000 1.048 262 K CA 1.561 57.881 56.287 0.055 0.000 0.928 262 K CB -0.392 32.128 32.500 0.034 0.000 0.713 262 K HN 0.394 nan 8.250 nan 0.000 0.442 263 c N 0.831 119.460 118.600 0.048 0.000 2.453 263 c HA -0.040 4.526 4.570 -0.006 0.000 0.277 263 c C 2.714 176.849 174.090 0.076 0.000 1.262 263 c CA 0.509 56.867 56.329 0.048 0.000 1.718 263 c CB -0.976 41.554 42.510 0.033 0.000 2.031 263 c HN 0.462 nan 8.230 nan 0.000 0.480 264 L N 0.436 121.719 121.223 0.101 0.000 2.191 264 L HA -0.068 4.269 4.340 -0.006 0.000 0.212 264 L C 2.898 179.922 176.870 0.257 0.000 1.103 264 L CA 1.237 56.184 54.840 0.178 0.000 0.769 264 L CB -0.563 41.590 42.059 0.155 0.000 0.908 264 L HN 0.342 nan 8.230 nan 0.000 0.438 265 R N -0.251 120.387 120.500 0.231 0.000 2.280 265 R HA -0.058 4.279 4.340 -0.006 0.000 0.207 265 R C 1.300 177.633 176.300 0.054 0.000 1.043 265 R CA 0.608 56.791 56.100 0.138 0.000 1.006 265 R CB -0.201 30.168 30.300 0.116 0.000 0.885 265 R HN 0.456 nan 8.270 nan 0.000 0.467 266 N N 0.303 119.038 118.700 0.059 0.000 2.392 266 N HA -0.017 4.720 4.740 -0.006 0.000 0.177 266 N C 0.004 175.531 175.510 0.029 0.000 1.066 266 N CA 0.502 53.572 53.050 0.033 0.000 0.895 266 N CB 0.265 38.770 38.487 0.031 0.000 0.988 266 N HN -0.070 nan 8.380 nan 0.000 0.457 267 K N 2.070 122.497 120.400 0.045 0.000 2.380 267 K HA -0.005 4.312 4.320 -0.006 0.000 0.267 267 K C 0.370 176.980 176.600 0.017 0.000 0.990 267 K CA 0.110 56.420 56.287 0.038 0.000 0.946 267 K CB 0.519 33.054 32.500 0.059 0.000 0.937 267 K HN 0.249 nan 8.250 nan 0.000 0.491 268 D N 1.884 122.292 120.400 0.013 0.000 2.181 268 D HA 0.187 4.823 4.640 -0.006 0.000 0.248 268 D C -1.904 174.396 176.300 -0.001 0.000 1.020 268 D CA -1.905 52.094 54.000 -0.001 0.000 0.891 268 D CB 1.658 42.459 40.800 0.001 0.000 1.187 268 D HN -0.043 nan 8.370 nan 0.000 0.443 269 P HA -0.212 nan 4.420 nan 0.000 0.218 269 P C 1.346 178.648 177.300 0.004 0.000 1.152 269 P CA 1.334 64.421 63.100 -0.021 0.000 0.857 269 P CB 0.235 31.917 31.700 -0.031 0.000 0.787 270 Q N -0.268 119.540 119.800 0.012 0.000 2.124 270 Q HA -0.174 4.162 4.340 -0.006 0.000 0.202 270 Q C 2.016 178.041 176.000 0.042 0.000 0.977 270 Q CA 1.551 57.370 55.803 0.026 0.000 0.850 270 Q CB -0.508 28.244 28.738 0.024 0.000 0.901 270 Q HN 0.474 nan 8.270 nan 0.000 0.429 271 E N -0.295 119.929 120.200 0.040 0.000 2.106 271 E HA -0.112 4.235 4.350 -0.006 0.000 0.192 271 E C 2.087 178.730 176.600 0.071 0.000 0.984 271 E CA 0.666 57.099 56.400 0.054 0.000 0.806 271 E CB -0.049 29.678 29.700 0.046 0.000 0.750 271 E HN 0.305 nan 8.360 nan 0.000 0.458 272 I N 1.038 121.643 120.570 0.060 0.000 2.202 272 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 272 I C 2.313 178.471 176.117 0.068 0.000 1.091 272 I CA 1.015 62.354 61.300 0.065 0.000 1.368 272 I CB -0.139 37.890 38.000 0.049 0.000 1.058 272 I HN 0.087 nan 8.210 nan 0.000 0.410 273 L N -0.293 120.963 121.223 0.055 0.000 2.046 273 L HA -0.237 4.100 4.340 -0.006 0.000 0.208 273 L C 2.539 179.463 176.870 0.090 0.000 1.077 273 L CA 1.142 56.019 54.840 0.061 0.000 0.747 273 L CB -0.490 41.596 42.059 0.046 0.000 0.896 273 L HN 0.262 nan 8.230 nan 0.000 0.432 274 L N -0.084 121.205 121.223 0.109 0.000 2.131 274 L HA -0.191 4.146 4.340 -0.006 0.000 0.210 274 L C 1.780 178.816 176.870 0.277 0.000 1.092 274 L CA 1.808 56.745 54.840 0.162 0.000 0.759 274 L CB -0.370 41.773 42.059 0.140 0.000 0.903 274 L HN 0.292 nan 8.230 nan 0.000 0.435 275 N N -1.554 117.298 118.700 0.252 0.000 2.373 275 N HA -0.047 4.690 4.740 -0.006 0.000 0.181 275 N C 1.380 177.074 175.510 0.308 0.000 1.082 275 N CA 0.113 53.388 53.050 0.375 0.000 0.885 275 N CB 0.137 38.776 38.487 0.253 0.000 0.977 275 N HN 0.294 nan 8.380 nan 0.000 0.462 276 E N 1.097 121.418 120.200 0.202 0.000 2.114 276 E HA -0.240 4.106 4.350 -0.006 0.000 0.199 276 E C 1.761 178.409 176.600 0.079 0.000 1.008 276 E CA 1.330 57.877 56.400 0.245 0.000 0.810 276 E CB -0.129 29.702 29.700 0.218 0.000 0.739 276 E HN 0.453 nan 8.360 nan 0.000 0.456 277 A N 0.077 122.772 122.820 -0.209 0.000 2.172 277 A HA -0.097 4.219 4.320 -0.006 0.000 0.216 277 A C 1.348 178.605 177.584 -0.545 0.000 1.154 277 A CA 0.839 52.596 52.037 -0.467 0.000 0.701 277 A CB -0.342 18.212 19.000 -0.744 0.000 0.789 277 A HN 0.190 nan 8.150 nan 0.000 0.465 278 F N -1.072 118.915 119.950 0.062 0.000 2.678 278 F HA 0.115 4.638 4.527 -0.006 0.000 0.305 278 F C 1.839 177.656 175.800 0.029 0.000 1.090 278 F CA 0.337 58.360 58.000 0.038 0.000 1.272 278 F CB -0.109 38.915 39.000 0.039 0.000 1.060 278 F HN 0.074 nan 8.300 nan 0.000 0.576 279 V N -2.426 117.576 119.914 0.145 0.000 3.241 279 V HA 0.013 4.129 4.120 -0.006 0.000 0.269 279 V C 0.539 176.623 176.094 -0.017 0.000 1.151 279 V CA 0.396 62.742 62.300 0.076 0.000 1.158 279 V CB -1.095 30.770 31.823 0.070 0.000 0.764 279 V HN 0.002 nan 8.190 nan 0.000 0.508 280 V N 2.066 121.967 119.914 -0.022 0.000 2.555 280 V HA 0.425 4.542 4.120 -0.006 0.000 0.302 280 V C -0.807 175.291 176.094 0.006 0.000 1.038 280 V CA -0.954 61.319 62.300 -0.045 0.000 0.887 280 V CB 2.118 33.889 31.823 -0.086 0.000 0.991 280 V HN 0.215 nan 8.190 nan 0.000 0.434 281 P HA -0.002 nan 4.420 nan 0.000 0.218 281 P C -0.031 177.284 177.300 0.025 0.000 1.152 281 P CA 1.385 64.503 63.100 0.030 0.000 0.826 281 P CB 0.186 31.898 31.700 0.020 0.000 0.790 282 Y N 0.670 120.972 120.300 0.004 0.000 2.376 282 Y HA 0.667 5.214 4.550 -0.006 0.000 0.326 282 Y C 0.581 176.460 175.900 -0.034 0.000 0.970 282 Y CA -1.126 56.971 58.100 -0.005 0.000 1.248 282 Y CB 1.078 39.541 38.460 0.005 0.000 1.117 282 Y HN 0.085 nan 8.280 nan 0.000 0.476 283 G N 1.733 110.503 108.800 -0.051 0.000 2.425 283 G HA2 0.542 4.498 3.960 -0.006 0.000 0.302 283 G HA3 0.542 4.498 3.960 -0.006 0.000 0.302 283 G C 0.337 175.166 174.900 -0.118 0.000 1.159 283 G CA 0.230 45.280 45.100 -0.083 0.000 0.865 283 G HN 1.356 nan 8.290 nan 0.000 0.515 284 T N -1.081 113.384 114.554 -0.147 0.000 2.949 284 T HA 0.550 4.896 4.350 -0.006 0.000 0.287 284 T C -1.996 172.581 174.700 -0.205 0.000 1.034 284 T CA -1.749 60.207 62.100 -0.241 0.000 1.018 284 T CB 2.311 71.012 68.868 -0.278 0.000 1.135 284 T HN 0.109 nan 8.240 nan 0.000 0.532 285 P HA 0.166 nan 4.420 nan 0.000 0.236 285 P C 0.599 177.864 177.300 -0.057 0.000 1.172 285 P CA 0.609 63.667 63.100 -0.071 0.000 0.759 285 P CB -0.014 31.727 31.700 0.069 0.000 0.843 286 L N -2.121 119.012 121.223 -0.150 0.000 3.122 286 L HA 0.207 4.544 4.340 -0.006 0.000 0.274 286 L C 0.397 177.142 176.870 -0.208 0.000 1.222 286 L CA -0.059 54.610 54.840 -0.285 0.000 1.028 286 L CB 0.276 42.083 42.059 -0.419 0.000 1.386 286 L HN -0.267 nan 8.230 nan 0.000 0.578 287 S N 0.056 115.672 115.700 -0.140 0.000 2.552 287 S HA 0.155 4.622 4.470 -0.006 0.000 0.289 287 S C 0.075 174.633 174.600 -0.071 0.000 1.304 287 S CA 0.019 58.160 58.200 -0.098 0.000 1.063 287 S CB 0.879 64.021 63.200 -0.097 0.000 0.848 287 S HN -0.003 nan 8.310 nan 0.000 0.499 288 V N 5.347 125.241 119.914 -0.034 0.000 2.320 288 V HA 0.200 4.317 4.120 -0.006 0.000 0.268 288 V C 0.540 176.603 176.094 -0.051 0.000 1.021 288 V CA -0.641 61.668 62.300 0.015 0.000 0.813 288 V CB 0.703 32.600 31.823 0.123 0.000 1.054 288 V HN 0.851 nan 8.190 nan 0.000 0.444 289 N N 2.912 121.569 118.700 -0.072 0.000 2.216 289 N HA 0.084 4.820 4.740 -0.006 0.000 0.183 289 N C -0.277 174.909 175.510 -0.539 0.000 1.017 289 N CA 1.139 54.023 53.050 -0.277 0.000 0.861 289 N CB 0.150 38.502 38.487 -0.226 0.000 0.986 289 N HN 0.524 nan 8.380 nan 0.000 0.428 290 F N 0.060 120.028 119.950 0.031 0.000 2.500 290 F HA 0.543 5.066 4.527 -0.006 0.000 0.349 290 F C 0.623 176.392 175.800 -0.052 0.000 1.127 290 F CA -0.886 57.148 58.000 0.057 0.000 0.998 290 F CB 1.712 40.810 39.000 0.163 0.000 1.237 290 F HN -0.144 nan 8.300 nan 0.000 0.439 291 G N 2.383 111.124 108.800 -0.099 0.000 3.105 291 G HA2 0.693 4.649 3.960 -0.006 0.000 0.277 291 G HA3 0.693 4.649 3.960 -0.006 0.000 0.277 291 G C -3.179 171.401 174.900 -0.532 0.000 1.375 291 G CA -2.133 42.596 45.100 -0.619 0.000 0.962 291 G HN 0.149 nan 8.290 nan 0.000 0.541 292 P HA 0.237 nan 4.420 nan 0.000 0.267 292 P C -0.003 177.200 177.300 -0.161 0.000 1.200 292 P CA 0.228 63.103 63.100 -0.374 0.000 0.772 292 P CB 0.847 32.235 31.700 -0.520 0.000 0.855 293 T N -2.051 112.479 114.554 -0.040 0.000 2.887 293 T HA 0.446 4.793 4.350 -0.006 0.000 0.292 293 T C -0.409 174.296 174.700 0.009 0.000 1.087 293 T CA -0.909 61.183 62.100 -0.013 0.000 1.009 293 T CB 0.547 69.431 68.868 0.027 0.000 1.203 293 T HN 0.001 nan 8.240 nan 0.000 0.518 294 V N 3.169 123.088 119.914 0.009 0.000 2.397 294 V HA 0.192 4.308 4.120 -0.006 0.000 0.262 294 V C 0.757 176.880 176.094 0.048 0.000 1.047 294 V CA -0.129 62.183 62.300 0.021 0.000 1.003 294 V CB -0.207 31.619 31.823 0.005 0.000 1.037 294 V HN 1.052 nan 8.190 nan 0.000 0.480 295 D N 2.921 123.370 120.400 0.082 0.000 2.369 295 D HA 0.138 4.775 4.640 -0.006 0.000 0.211 295 D C 1.509 177.865 176.300 0.094 0.000 1.077 295 D CA 0.545 54.605 54.000 0.101 0.000 0.842 295 D CB 0.479 41.373 40.800 0.158 0.000 0.947 295 D HN 0.736 nan 8.370 nan 0.000 0.509 296 G N 0.652 109.497 108.800 0.076 0.000 2.175 296 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.265 296 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.265 296 G C 0.520 175.473 174.900 0.088 0.000 0.979 296 G CA 0.867 46.003 45.100 0.061 0.000 0.663 296 G HN 0.531 nan 8.290 nan 0.000 0.533 297 D N -1.650 118.842 120.400 0.153 0.000 3.163 297 D HA 0.194 4.830 4.640 -0.006 0.000 0.228 297 D C 1.708 178.183 176.300 0.292 0.000 1.521 297 D CA 0.512 54.647 54.000 0.225 0.000 1.334 297 D CB -0.556 40.413 40.800 0.282 0.000 1.126 297 D HN 0.149 nan 8.370 nan 0.000 0.304 298 F N 1.347 121.434 119.950 0.229 0.000 2.113 298 F HA 0.249 4.772 4.527 -0.005 0.000 0.297 298 F C 0.594 176.349 175.800 -0.075 0.000 1.103 298 F CA 0.967 58.944 58.000 -0.039 0.000 1.248 298 F CB 0.309 39.043 39.000 -0.443 0.000 0.999 298 F HN -0.065 nan 8.300 nan 0.000 0.475 299 L N 1.369 122.681 121.223 0.149 0.000 2.294 299 L HA 0.189 4.525 4.340 -0.006 0.000 0.283 299 L C 1.136 178.013 176.870 0.011 0.000 1.015 299 L CA -0.026 54.830 54.840 0.026 0.000 0.831 299 L CB 1.506 43.606 42.059 0.068 0.000 1.217 299 L HN 0.149 nan 8.230 nan 0.000 0.420 300 T N -1.565 112.968 114.554 -0.034 0.000 3.100 300 T HA 0.064 4.411 4.350 -0.006 0.000 0.253 300 T C 0.279 174.964 174.700 -0.025 0.000 1.118 300 T CA 0.205 62.294 62.100 -0.019 0.000 1.058 300 T CB 0.185 69.034 68.868 -0.032 0.000 0.953 300 T HN 0.543 nan 8.240 nan 0.000 0.515 301 D N -0.591 119.785 120.400 -0.039 0.000 2.725 301 D HA 0.280 4.917 4.640 -0.006 0.000 0.292 301 D C -1.088 175.183 176.300 -0.049 0.000 1.288 301 D CA -0.770 53.209 54.000 -0.035 0.000 0.784 301 D CB 1.084 41.862 40.800 -0.036 0.000 1.308 301 D HN 0.143 nan 8.370 nan 0.000 0.429 302 M N 1.971 121.551 119.600 -0.034 0.000 2.260 302 M HA 0.155 4.631 4.480 -0.006 0.000 0.348 302 M C -1.446 174.812 176.300 -0.069 0.000 1.342 302 M CA -0.870 54.407 55.300 -0.039 0.000 1.040 302 M CB 0.603 33.197 32.600 -0.009 0.000 1.810 302 M HN 0.218 nan 8.290 nan 0.000 0.453 303 P HA -0.120 nan 4.420 nan 0.000 0.225 303 P C 0.625 177.890 177.300 -0.060 0.000 1.156 303 P CA 1.008 63.924 63.100 -0.307 0.000 0.787 303 P CB -0.243 30.962 31.700 -0.825 0.000 0.802 304 D N 0.397 120.867 120.400 0.116 0.000 2.190 304 D HA -0.189 4.448 4.640 -0.006 0.000 0.200 304 D C 1.813 178.201 176.300 0.147 0.000 0.992 304 D CA 1.150 55.278 54.000 0.213 0.000 0.854 304 D CB -1.006 39.887 40.800 0.155 0.000 0.936 304 D HN 0.240 nan 8.370 nan 0.000 0.462 305 I N 0.126 120.741 120.570 0.074 0.000 2.339 305 I HA -0.139 4.028 4.170 -0.006 0.000 0.245 305 I C 2.647 178.791 176.117 0.044 0.000 1.096 305 I CA 0.298 61.630 61.300 0.054 0.000 1.408 305 I CB -0.110 37.902 38.000 0.020 0.000 1.092 305 I HN -0.094 nan 8.210 nan 0.000 0.423 306 L N 0.077 121.309 121.223 0.016 0.000 2.043 306 L HA -0.254 4.082 4.340 -0.006 0.000 0.212 306 L C 2.598 179.535 176.870 0.111 0.000 1.075 306 L CA 1.142 55.986 54.840 0.007 0.000 0.752 306 L CB -0.749 41.297 42.059 -0.022 0.000 0.891 306 L HN 0.297 nan 8.230 nan 0.000 0.432 307 L N 0.417 121.780 121.223 0.234 0.000 2.017 307 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 307 L C 2.505 179.558 176.870 0.305 0.000 1.073 307 L CA 1.983 57.051 54.840 0.380 0.000 0.745 307 L CB -0.588 41.764 42.059 0.488 0.000 0.894 307 L HN 0.239 nan 8.230 nan 0.000 0.432 308 E N -0.506 119.829 120.200 0.225 0.000 2.153 308 E HA -0.153 4.193 4.350 -0.006 0.000 0.194 308 E C 1.645 178.402 176.600 0.261 0.000 0.988 308 E CA 1.489 58.032 56.400 0.238 0.000 0.811 308 E CB -0.190 29.612 29.700 0.170 0.000 0.746 308 E HN 0.586 nan 8.360 nan 0.000 0.466 309 L N -1.196 120.068 121.223 0.069 0.000 2.857 309 L HA 0.367 4.703 4.340 -0.006 0.000 0.249 309 L C 0.964 177.469 176.870 -0.609 0.000 1.172 309 L CA 0.151 54.967 54.840 -0.041 0.000 0.980 309 L CB 0.387 42.418 42.059 -0.046 0.000 1.299 309 L HN 0.365 nan 8.230 nan 0.000 0.535 310 G N 0.526 108.762 108.800 -0.939 0.000 2.176 310 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.252 310 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.252 310 G C 0.171 174.108 174.900 -1.606 0.000 1.024 310 G CA -0.193 43.599 45.100 -2.180 0.000 0.755 310 G HN 0.337 nan 8.290 nan 0.000 0.507 311 Q N -0.333 118.981 119.800 -0.810 0.000 2.673 311 Q HA 0.586 4.923 4.340 -0.006 0.000 0.224 311 Q C 0.006 175.860 176.000 -0.243 0.000 1.226 311 Q CA 0.023 55.526 55.803 -0.500 0.000 1.019 311 Q CB -0.208 28.382 28.738 -0.247 0.000 1.312 311 Q HN 0.926 nan 8.270 nan 0.000 0.566 312 F N -2.206 117.649 119.950 -0.158 0.000 2.770 312 F HA 0.418 4.940 4.527 -0.007 0.000 0.313 312 F C -0.559 175.258 175.800 0.029 0.000 1.154 312 F CA -1.657 56.339 58.000 -0.007 0.000 0.923 312 F CB 0.926 39.982 39.000 0.093 0.000 1.301 312 F HN -0.061 nan 8.300 nan 0.000 0.449 313 K N 2.008 122.662 120.400 0.424 0.000 2.447 313 K HA 0.108 4.425 4.320 -0.006 0.000 0.281 313 K C -0.604 176.202 176.600 0.343 0.000 1.031 313 K CA -0.276 56.141 56.287 0.216 0.000 1.019 313 K CB 0.491 32.969 32.500 -0.036 0.000 0.918 313 K HN 0.514 nan 8.250 nan 0.000 0.476 314 K N 3.545 124.039 120.400 0.157 0.000 2.262 314 K HA 0.114 4.430 4.320 -0.006 0.000 0.288 314 K C -0.101 176.598 176.600 0.166 0.000 1.090 314 K CA -0.021 56.354 56.287 0.148 0.000 0.918 314 K CB 1.115 33.645 32.500 0.051 0.000 1.139 314 K HN 0.738 nan 8.250 nan 0.000 0.462 315 T N 1.200 115.948 114.554 0.325 0.000 2.661 315 T HA 0.251 4.597 4.350 -0.006 0.000 0.305 315 T C -1.417 173.508 174.700 0.375 0.000 1.441 315 T CA -0.662 61.581 62.100 0.239 0.000 0.999 315 T CB 0.925 69.862 68.868 0.115 0.000 1.650 315 T HN 0.354 nan 8.240 nan 0.000 0.489 316 Q N 1.118 121.080 119.800 0.270 0.000 2.260 316 Q HA 0.723 5.060 4.340 -0.006 0.000 0.242 316 Q C -0.168 176.102 176.000 0.449 0.000 0.932 316 Q CA -0.403 55.624 55.803 0.375 0.000 0.891 316 Q CB 0.879 29.837 28.738 0.366 0.000 1.222 316 Q HN 0.667 nan 8.270 nan 0.000 0.453 317 I N -1.685 119.092 120.570 0.345 0.000 2.689 317 I HA 0.640 4.807 4.170 -0.006 0.000 0.299 317 I C -1.317 174.730 176.117 -0.117 0.000 1.059 317 I CA -1.342 60.020 61.300 0.103 0.000 1.055 317 I CB 1.745 39.584 38.000 -0.268 0.000 1.243 317 I HN 0.486 nan 8.210 nan 0.000 0.425 318 L N 6.034 126.938 121.223 -0.531 0.000 2.325 318 L HA 0.781 5.118 4.340 -0.006 0.000 0.281 318 L C -1.441 175.207 176.870 -0.370 0.000 1.004 318 L CA -0.635 53.788 54.840 -0.696 0.000 0.823 318 L CB 1.659 42.819 42.059 -1.499 0.000 1.236 318 L HN 0.587 nan 8.230 nan 0.000 0.415 319 V N 4.010 123.758 119.914 -0.277 0.000 2.709 319 V HA 0.945 5.061 4.120 -0.006 0.000 0.308 319 V C 0.175 175.682 176.094 -0.977 0.000 1.062 319 V CA -0.287 61.779 62.300 -0.391 0.000 0.901 319 V CB 1.601 33.296 31.823 -0.214 0.000 1.003 319 V HN 0.926 nan 8.190 nan 0.000 0.425 320 G N 1.836 109.926 108.800 -1.183 0.000 2.600 320 G HA2 0.832 4.788 3.960 -0.006 0.000 0.293 320 G HA3 0.832 4.788 3.960 -0.006 0.000 0.293 320 G C -1.398 172.855 174.900 -1.079 0.000 1.408 320 G CA 0.012 43.812 45.100 -2.166 0.000 0.782 320 G HN 1.403 nan 8.290 nan 0.000 0.482 321 V N -2.545 116.986 119.914 -0.638 0.000 3.159 321 V HA 0.793 4.910 4.120 -0.006 0.000 0.308 321 V C -1.231 174.957 176.094 0.157 0.000 1.190 321 V CA -1.486 60.793 62.300 -0.035 0.000 1.037 321 V CB 1.912 33.838 31.823 0.172 0.000 1.060 321 V HN 0.629 nan 8.190 nan 0.000 0.437 322 N N 1.023 119.812 118.700 0.149 0.000 2.466 322 N HA 0.435 5.171 4.740 -0.006 0.000 0.294 322 N C 0.532 176.059 175.510 0.027 0.000 1.129 322 N CA -0.516 52.616 53.050 0.136 0.000 0.931 322 N CB 1.995 40.577 38.487 0.158 0.000 1.193 322 N HN 0.959 nan 8.380 nan 0.000 0.500 323 K N 0.154 120.473 120.400 -0.136 0.000 2.097 323 K HA -0.025 4.292 4.320 -0.006 0.000 0.205 323 K C -0.606 176.053 176.600 0.098 0.000 1.050 323 K CA 1.162 57.383 56.287 -0.109 0.000 0.938 323 K CB 0.247 32.610 32.500 -0.227 0.000 0.718 323 K HN 0.474 nan 8.250 nan 0.000 0.442 324 D N 1.647 122.084 120.400 0.062 0.000 3.018 324 D HA 0.030 4.666 4.640 -0.006 0.000 0.331 324 D C 0.281 176.613 176.300 0.053 0.000 1.334 324 D CA -0.083 53.963 54.000 0.077 0.000 0.900 324 D CB 1.143 41.970 40.800 0.045 0.000 1.059 324 D HN 0.179 nan 8.370 nan 0.000 0.498 325 E N 0.686 120.932 120.200 0.077 0.000 2.086 325 E HA -0.173 4.173 4.350 -0.006 0.000 0.200 325 E C 1.955 178.585 176.600 0.050 0.000 1.012 325 E CA 1.086 57.493 56.400 0.012 0.000 0.812 325 E CB -0.040 29.680 29.700 0.034 0.000 0.743 325 E HN 0.417 nan 8.360 nan 0.000 0.453 326 G N 0.696 109.567 108.800 0.118 0.000 2.712 326 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.212 326 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.212 326 G C 1.642 176.601 174.900 0.098 0.000 1.142 326 G CA 1.147 46.337 45.100 0.149 0.000 0.789 326 G HN 0.380 nan 8.290 nan 0.000 0.535 327 T N -0.338 114.218 114.554 0.004 0.000 2.746 327 T HA 0.008 4.355 4.350 -0.006 0.000 0.267 327 T C 2.623 177.195 174.700 -0.214 0.000 1.039 327 T CA 1.588 63.655 62.100 -0.056 0.000 1.142 327 T CB -0.536 68.270 68.868 -0.104 0.000 0.866 327 T HN 0.305 nan 8.240 nan 0.000 0.444 328 A N 1.349 123.900 122.820 -0.448 0.000 1.971 328 A HA -0.047 4.270 4.320 -0.006 0.000 0.222 328 A C 1.948 179.209 177.584 -0.539 0.000 1.182 328 A CA 1.806 53.389 52.037 -0.756 0.000 0.649 328 A CB -1.214 17.134 19.000 -1.087 0.000 0.818 328 A HN 0.632 nan 8.150 nan 0.000 0.458 329 F N -0.706 119.210 119.950 -0.056 0.000 2.743 329 F HA 0.190 4.713 4.527 -0.006 0.000 0.297 329 F C 1.752 177.752 175.800 0.335 0.000 1.131 329 F CA 0.261 58.333 58.000 0.120 0.000 1.426 329 F CB -0.222 38.825 39.000 0.080 0.000 1.116 329 F HN 0.067 nan 8.300 nan 0.000 0.583 330 L N 0.072 121.456 121.223 0.267 0.000 2.291 330 L HA -0.081 4.256 4.340 -0.006 0.000 0.214 330 L C 2.126 179.128 176.870 0.220 0.000 1.120 330 L CA 0.673 55.567 54.840 0.089 0.000 0.799 330 L CB -0.648 41.087 42.059 -0.541 0.000 0.925 330 L HN 0.173 nan 8.230 nan 0.000 0.446 331 V N -5.318 114.806 119.914 0.350 0.000 3.623 331 V HA -0.063 4.054 4.120 -0.006 0.000 0.271 331 V C 0.819 177.037 176.094 0.205 0.000 1.248 331 V CA 0.359 62.875 62.300 0.359 0.000 1.156 331 V CB -1.080 30.966 31.823 0.372 0.000 0.870 331 V HN 0.264 nan 8.190 nan 0.000 0.453 332 Y N 1.781 122.233 120.300 0.252 0.000 2.801 332 Y HA 0.724 5.271 4.550 -0.006 0.000 0.318 332 Y C 1.522 177.466 175.900 0.073 0.000 1.073 332 Y CA -0.049 58.148 58.100 0.161 0.000 1.360 332 Y CB 0.668 39.214 38.460 0.144 0.000 1.220 332 Y HN 0.358 nan 8.280 nan 0.000 0.536 333 G N -1.026 107.886 108.800 0.186 0.000 2.902 333 G HA2 0.027 3.983 3.960 -0.006 0.000 0.215 333 G HA3 0.027 3.983 3.960 -0.006 0.000 0.215 333 G C 0.086 175.039 174.900 0.089 0.000 0.976 333 G CA -0.330 44.820 45.100 0.083 0.000 0.794 333 G HN 0.458 nan 8.290 nan 0.000 0.557 334 A N 1.287 124.217 122.820 0.183 0.000 2.366 334 A HA 0.726 5.043 4.320 -0.006 0.000 0.272 334 A C -2.229 175.590 177.584 0.391 0.000 1.135 334 A CA -1.048 51.155 52.037 0.278 0.000 0.804 334 A CB 0.237 19.410 19.000 0.288 0.000 1.064 334 A HN 0.078 nan 8.150 nan 0.000 0.499 335 P HA 0.312 nan 4.420 nan 0.000 0.271 335 P C 0.984 178.377 177.300 0.155 0.000 1.216 335 P CA 1.576 64.790 63.100 0.191 0.000 0.771 335 P CB 0.871 32.648 31.700 0.129 0.000 0.864 336 G N 1.391 110.227 108.800 0.060 0.000 2.162 336 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.260 336 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.260 336 G C -0.159 174.594 174.900 -0.245 0.000 0.976 336 G CA -0.470 44.572 45.100 -0.097 0.000 0.655 336 G HN 0.402 nan 8.290 nan 0.000 0.533 337 F N 1.068 121.046 119.950 0.046 0.000 2.421 337 F HA 0.712 5.235 4.527 -0.006 0.000 0.337 337 F C 0.631 176.520 175.800 0.149 0.000 1.105 337 F CA 0.154 58.191 58.000 0.062 0.000 1.049 337 F CB 2.247 41.344 39.000 0.162 0.000 1.139 337 F HN 0.183 nan 8.300 nan 0.000 0.479 338 S N 2.162 118.083 115.700 0.369 0.000 2.537 338 S HA 0.283 4.749 4.470 -0.006 0.000 0.270 338 S C 0.127 175.016 174.600 0.482 0.000 1.142 338 S CA -0.910 57.503 58.200 0.354 0.000 0.870 338 S CB 1.383 64.693 63.200 0.184 0.000 1.112 338 S HN 0.736 nan 8.310 nan 0.000 0.466 339 K N 1.345 121.930 120.400 0.309 0.000 2.432 339 K HA 0.155 4.472 4.320 -0.006 0.000 0.196 339 K C -0.022 176.641 176.600 0.105 0.000 1.038 339 K CA 0.908 57.315 56.287 0.199 0.000 0.986 339 K CB -0.110 32.340 32.500 -0.084 0.000 0.782 339 K HN 0.466 nan 8.250 nan 0.000 0.485 340 D N 1.287 121.734 120.400 0.079 0.000 2.358 340 D HA 0.045 4.681 4.640 -0.006 0.000 0.224 340 D C -0.557 175.790 176.300 0.079 0.000 1.123 340 D CA 0.117 54.134 54.000 0.029 0.000 0.833 340 D CB 0.031 40.817 40.800 -0.023 0.000 0.946 340 D HN 0.464 nan 8.370 nan 0.000 0.505 341 N N -0.661 118.132 118.700 0.156 0.000 3.046 341 N HA -0.056 4.681 4.740 -0.006 0.000 0.243 341 N C 0.077 175.649 175.510 0.103 0.000 1.452 341 N CA -0.693 52.418 53.050 0.102 0.000 0.882 341 N CB 0.230 38.730 38.487 0.022 0.000 1.425 341 N HN -0.289 nan 8.380 nan 0.000 0.517 342 N N -0.509 118.186 118.700 -0.008 0.000 2.571 342 N HA -0.039 4.697 4.740 -0.006 0.000 0.189 342 N C -0.545 174.641 175.510 -0.541 0.000 1.154 342 N CA 0.837 53.799 53.050 -0.147 0.000 0.907 342 N CB -0.445 38.012 38.487 -0.049 0.000 0.977 342 N HN 0.575 nan 8.380 nan 0.000 0.449 343 S N -0.907 114.509 115.700 -0.474 0.000 3.476 343 S HA -0.135 4.331 4.470 -0.006 0.000 0.309 343 S C -0.038 174.167 174.600 -0.657 0.000 1.222 343 S CA 0.269 58.057 58.200 -0.686 0.000 0.922 343 S CB -1.513 60.989 63.200 -1.164 0.000 1.023 343 S HN 0.445 nan 8.310 nan 0.000 0.591 344 I N 2.379 122.712 120.570 -0.396 0.000 2.943 344 I HA -0.016 4.151 4.170 -0.006 0.000 0.296 344 I C 0.902 176.853 176.117 -0.278 0.000 1.220 344 I CA 0.954 62.092 61.300 -0.269 0.000 1.409 344 I CB -1.192 36.710 38.000 -0.163 0.000 1.374 344 I HN 0.438 nan 8.210 nan 0.000 0.545 345 I N 3.789 124.210 120.570 -0.249 0.000 2.982 345 I HA 0.724 4.890 4.170 -0.006 0.000 0.312 345 I C 0.499 176.596 176.117 -0.034 0.000 1.041 345 I CA -0.741 60.446 61.300 -0.187 0.000 1.053 345 I CB 2.102 39.954 38.000 -0.247 0.000 1.248 345 I HN 0.539 nan 8.210 nan 0.000 0.471 346 T N -0.770 113.746 114.554 -0.065 0.000 2.944 346 T HA 0.373 4.720 4.350 -0.006 0.000 0.284 346 T C 0.923 175.400 174.700 -0.372 0.000 1.010 346 T CA -0.601 61.425 62.100 -0.123 0.000 1.025 346 T CB 1.820 70.632 68.868 -0.093 0.000 1.079 346 T HN 0.872 nan 8.240 nan 0.000 0.516 347 R N 0.396 120.420 120.500 -0.794 0.000 2.113 347 R HA -0.192 4.144 4.340 -0.006 0.000 0.244 347 R C 2.010 178.138 176.300 -0.286 0.000 1.142 347 R CA 1.809 57.287 56.100 -1.037 0.000 0.953 347 R CB -0.325 29.594 30.300 -0.635 0.000 0.860 347 R HN 0.545 nan 8.270 nan 0.000 0.438 348 K N 0.782 121.100 120.400 -0.137 0.000 2.148 348 K HA -0.112 4.204 4.320 -0.006 0.000 0.204 348 K C 1.635 178.260 176.600 0.042 0.000 1.050 348 K CA 1.748 58.026 56.287 -0.014 0.000 0.942 348 K CB 0.035 32.531 32.500 -0.007 0.000 0.724 348 K HN 0.374 nan 8.250 nan 0.000 0.446 349 E N -1.240 118.979 120.200 0.032 0.000 2.072 349 E HA -0.103 4.243 4.350 -0.006 0.000 0.190 349 E C 1.704 178.421 176.600 0.194 0.000 0.982 349 E CA 0.787 57.242 56.400 0.092 0.000 0.803 349 E CB -0.235 29.491 29.700 0.043 0.000 0.755 349 E HN 0.265 nan 8.360 nan 0.000 0.453 350 F N 2.195 122.179 119.950 0.057 0.000 2.087 350 F HA -0.317 4.206 4.527 -0.006 0.000 0.299 350 F C 2.143 178.050 175.800 0.179 0.000 1.100 350 F CA 1.855 59.959 58.000 0.172 0.000 1.226 350 F CB 0.051 39.152 39.000 0.168 0.000 0.983 350 F HN -0.028 nan 8.300 nan 0.000 0.479 351 Q N -0.557 119.439 119.800 0.327 0.000 2.172 351 Q HA -0.149 4.187 4.340 -0.006 0.000 0.200 351 Q C 1.996 178.086 176.000 0.151 0.000 0.964 351 Q CA 1.163 57.113 55.803 0.245 0.000 0.855 351 Q CB -0.167 28.700 28.738 0.216 0.000 0.918 351 Q HN 0.394 nan 8.270 nan 0.000 0.444 352 E N 0.332 120.613 120.200 0.135 0.000 2.107 352 E HA -0.085 4.262 4.350 -0.006 0.000 0.191 352 E C 2.108 178.782 176.600 0.123 0.000 0.982 352 E CA 1.068 57.537 56.400 0.115 0.000 0.809 352 E CB -0.457 29.304 29.700 0.102 0.000 0.756 352 E HN 0.452 nan 8.360 nan 0.000 0.459 353 G N 1.491 110.374 108.800 0.139 0.000 2.469 353 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.219 353 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.219 353 G C 1.733 176.757 174.900 0.205 0.000 1.150 353 G CA 0.791 45.996 45.100 0.176 0.000 0.763 353 G HN 0.203 nan 8.290 nan 0.000 0.561 354 L N -0.308 120.992 121.223 0.128 0.000 2.056 354 L HA -0.023 4.313 4.340 -0.006 0.000 0.207 354 L C 2.906 179.977 176.870 0.334 0.000 1.078 354 L CA 1.244 56.250 54.840 0.277 0.000 0.749 354 L CB -0.336 41.815 42.059 0.154 0.000 0.901 354 L HN 0.169 nan 8.230 nan 0.000 0.433 355 K N -0.004 120.517 120.400 0.202 0.000 2.113 355 K HA -0.208 4.109 4.320 -0.006 0.000 0.208 355 K C 2.018 178.678 176.600 0.100 0.000 1.047 355 K CA 1.302 57.683 56.287 0.157 0.000 0.928 355 K CB 0.002 32.568 32.500 0.111 0.000 0.716 355 K HN 0.162 nan 8.250 nan 0.000 0.446 356 I N -0.204 120.389 120.570 0.038 0.000 2.163 356 I HA -0.208 3.958 4.170 -0.006 0.000 0.240 356 I C 1.944 177.877 176.117 -0.306 0.000 1.081 356 I CA 1.576 62.782 61.300 -0.155 0.000 1.353 356 I CB -0.929 36.908 38.000 -0.271 0.000 1.054 356 I HN 0.063 nan 8.210 nan 0.000 0.407 357 F N -0.236 119.665 119.950 -0.082 0.000 2.558 357 F HA -0.031 4.492 4.527 -0.005 0.000 0.298 357 F C 0.893 176.336 175.800 -0.595 0.000 1.119 357 F CA 0.659 58.444 58.000 -0.358 0.000 1.451 357 F CB -0.235 38.483 39.000 -0.470 0.000 1.091 357 F HN -0.114 nan 8.300 nan 0.000 0.563 358 F N -0.600 119.433 119.950 0.139 0.000 2.564 358 F HA 0.345 4.868 4.527 -0.006 0.000 0.329 358 F C -1.760 174.099 175.800 0.099 0.000 1.458 358 F CA -2.340 55.738 58.000 0.129 0.000 1.117 358 F CB 0.056 39.143 39.000 0.145 0.000 1.383 358 F HN -0.209 nan 8.300 nan 0.000 0.571 359 P HA -0.142 nan 4.420 nan 0.000 0.219 359 P C 0.625 178.002 177.300 0.128 0.000 1.158 359 P CA 1.801 64.966 63.100 0.108 0.000 0.895 359 P CB 0.290 32.021 31.700 0.053 0.000 0.792 360 G N -2.508 106.380 108.800 0.148 0.000 3.411 360 G HA2 0.335 4.292 3.960 -0.006 0.000 0.298 360 G HA3 0.335 4.292 3.960 -0.006 0.000 0.298 360 G C -1.090 173.884 174.900 0.124 0.000 3.379 360 G CA -0.538 44.642 45.100 0.134 0.000 0.608 360 G HN -0.004 nan 8.290 nan 0.000 0.292 361 V N 0.140 120.136 119.914 0.137 0.000 5.195 361 V HA -0.246 3.870 4.120 -0.006 0.000 0.361 361 V C 1.420 177.584 176.094 0.116 0.000 0.690 361 V CA 0.793 63.180 62.300 0.146 0.000 1.388 361 V CB -2.256 29.726 31.823 0.266 0.000 1.652 361 V HN 1.979 nan 8.190 nan 0.000 0.461 362 S N 1.896 117.648 115.700 0.087 0.000 2.580 362 S HA 0.215 4.682 4.470 -0.006 0.000 0.261 362 S C 0.924 175.601 174.600 0.128 0.000 1.366 362 S CA 0.478 58.743 58.200 0.108 0.000 0.996 362 S CB 1.123 64.400 63.200 0.128 0.000 0.902 362 S HN 0.783 nan 8.310 nan 0.000 0.566 363 E N 0.042 120.327 120.200 0.142 0.000 2.152 363 E HA 0.030 4.376 4.350 -0.006 0.000 0.192 363 E C 1.372 178.075 176.600 0.172 0.000 0.983 363 E CA 0.970 57.455 56.400 0.142 0.000 0.818 363 E CB -0.378 29.399 29.700 0.128 0.000 0.758 363 E HN 0.747 nan 8.360 nan 0.000 0.467 364 F N -0.382 119.609 119.950 0.068 0.000 2.187 364 F HA 0.084 4.607 4.527 -0.006 0.000 0.295 364 F C 2.006 177.883 175.800 0.128 0.000 1.091 364 F CA 1.493 59.543 58.000 0.083 0.000 1.308 364 F CB -0.547 38.491 39.000 0.063 0.000 1.030 364 F HN 0.058 nan 8.300 nan 0.000 0.487 365 G N 1.367 110.140 108.800 -0.045 0.000 2.574 365 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.220 365 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.220 365 G C 1.655 176.548 174.900 -0.012 0.000 1.173 365 G CA 1.450 46.489 45.100 -0.100 0.000 0.772 365 G HN 0.431 nan 8.290 nan 0.000 0.585 366 K N 0.336 120.751 120.400 0.025 0.000 2.228 366 K HA 0.045 4.362 4.320 -0.006 0.000 0.202 366 K C 2.336 178.977 176.600 0.068 0.000 1.051 366 K CA 0.916 57.227 56.287 0.040 0.000 0.960 366 K CB -0.051 32.499 32.500 0.085 0.000 0.743 366 K HN 0.407 nan 8.250 nan 0.000 0.458 367 E N 1.110 121.333 120.200 0.038 0.000 2.110 367 E HA -0.159 4.188 4.350 -0.006 0.000 0.193 367 E C 2.194 178.824 176.600 0.050 0.000 0.988 367 E CA 1.554 57.987 56.400 0.056 0.000 0.804 367 E CB 0.015 29.744 29.700 0.048 0.000 0.745 367 E HN 0.313 nan 8.360 nan 0.000 0.458 368 S N 0.741 116.418 115.700 -0.039 0.000 2.383 368 S HA -0.131 4.335 4.470 -0.006 0.000 0.227 368 S C 2.056 176.791 174.600 0.226 0.000 1.026 368 S CA 0.672 58.944 58.200 0.119 0.000 0.981 368 S CB -0.443 62.845 63.200 0.146 0.000 0.818 368 S HN 0.187 nan 8.310 nan 0.000 0.472 369 I N 1.186 121.858 120.570 0.169 0.000 2.179 369 I HA -0.139 4.028 4.170 -0.006 0.000 0.242 369 I C 2.580 178.780 176.117 0.139 0.000 1.088 369 I CA 1.382 62.699 61.300 0.028 0.000 1.357 369 I CB -0.475 37.526 38.000 0.002 0.000 1.051 369 I HN 0.325 nan 8.210 nan 0.000 0.409 370 L N 0.428 121.780 121.223 0.215 0.000 2.056 370 L HA -0.217 4.119 4.340 -0.006 0.000 0.207 370 L C 2.377 179.268 176.870 0.036 0.000 1.078 370 L CA 1.671 56.660 54.840 0.247 0.000 0.749 370 L CB -0.626 41.590 42.059 0.263 0.000 0.901 370 L HN 0.155 nan 8.230 nan 0.000 0.433 371 F N -0.196 119.670 119.950 -0.140 0.000 2.102 371 F HA -0.251 4.272 4.527 -0.006 0.000 0.298 371 F C 2.263 177.794 175.800 -0.449 0.000 1.105 371 F CA 2.058 59.880 58.000 -0.297 0.000 1.239 371 F CB -0.249 38.563 39.000 -0.313 0.000 0.991 371 F HN 0.234 nan 8.300 nan 0.000 0.474 372 H N -2.460 116.365 119.070 -0.409 0.000 2.462 372 H HA -0.067 4.485 4.556 -0.006 0.000 0.292 372 H C 1.117 176.039 175.328 -0.677 0.000 1.049 372 H CA 1.972 57.602 56.048 -0.696 0.000 1.334 372 H CB -0.205 28.967 29.762 -0.984 0.000 1.404 372 H HN 0.339 nan 8.280 nan 0.000 0.544 373 Y N -0.377 119.722 120.300 -0.334 0.000 2.457 373 Y HA 0.060 4.606 4.550 -0.006 0.000 0.263 373 Y C 1.260 176.852 175.900 -0.513 0.000 1.164 373 Y CA 0.663 58.627 58.100 -0.228 0.000 1.274 373 Y CB 0.813 39.318 38.460 0.075 0.000 1.097 373 Y HN 0.144 nan 8.280 nan 0.000 0.523 374 T N -3.839 110.277 114.554 -0.730 0.000 3.380 374 T HA 0.136 4.482 4.350 -0.006 0.000 0.289 374 T C -0.482 173.202 174.700 -1.693 0.000 1.012 374 T CA -0.511 60.632 62.100 -1.594 0.000 0.944 374 T CB -0.312 67.925 68.868 -1.051 0.000 1.172 374 T HN -0.053 nan 8.240 nan 0.000 0.502 375 D N 1.773 121.493 120.400 -1.133 0.000 2.468 375 D HA 0.245 4.882 4.640 -0.006 0.000 0.218 375 D C -0.518 175.474 176.300 -0.514 0.000 1.155 375 D CA -0.675 52.843 54.000 -0.804 0.000 0.924 375 D CB -0.017 40.407 40.800 -0.627 0.000 1.029 375 D HN 0.503 nan 8.370 nan 0.000 0.515 376 W N 2.888 124.066 121.300 -0.203 0.000 2.253 376 W HA 0.334 4.990 4.660 -0.006 0.000 0.322 376 W C 0.430 176.875 176.519 -0.124 0.000 1.342 376 W CA -1.047 56.197 57.345 -0.170 0.000 1.218 376 W CB 0.985 30.336 29.460 -0.181 0.000 1.205 376 W HN 0.066 nan 8.180 nan 0.000 0.551 377 V N 4.831 124.860 119.914 0.192 0.000 2.546 377 V HA 0.093 4.210 4.120 -0.006 0.000 0.260 377 V C -0.623 175.508 176.094 0.061 0.000 0.933 377 V CA 0.171 62.519 62.300 0.078 0.000 0.994 377 V CB 0.169 32.008 31.823 0.027 0.000 1.160 377 V HN 0.798 nan 8.190 nan 0.000 0.523 378 D N 0.849 121.274 120.400 0.043 0.000 2.203 378 D HA 0.044 4.681 4.640 -0.006 0.000 0.086 378 D C 1.132 177.422 176.300 -0.017 0.000 1.493 378 D CA 0.911 54.947 54.000 0.059 0.000 1.159 378 D CB 0.073 40.906 40.800 0.055 0.000 2.735 378 D HN 0.244 nan 8.370 nan 0.000 0.214 379 D N 0.020 120.408 120.400 -0.021 0.000 4.306 379 D HA -0.301 4.335 4.640 -0.006 0.000 0.331 379 D C -0.128 176.129 176.300 -0.071 0.000 0.940 379 D CA 3.074 57.048 54.000 -0.044 0.000 1.695 379 D CB -0.540 40.229 40.800 -0.052 0.000 0.949 379 D HN 0.435 nan 8.370 nan 0.000 0.546 380 Q N -1.242 118.472 119.800 -0.143 0.000 2.388 380 Q HA -0.119 4.217 4.340 -0.006 0.000 0.306 380 Q C -0.752 175.167 176.000 -0.133 0.000 1.400 380 Q CA 1.147 56.840 55.803 -0.184 0.000 0.731 380 Q CB -1.100 27.577 28.738 -0.102 0.000 1.060 380 Q HN 0.533 nan 8.270 nan 0.000 0.354 381 R N -1.582 118.832 120.500 -0.142 0.000 2.958 381 R HA -0.175 4.161 4.340 -0.006 0.000 0.277 381 R C -2.048 174.100 176.300 -0.253 0.000 0.940 381 R CA 0.608 56.584 56.100 -0.207 0.000 0.664 381 R CB -0.709 29.432 30.300 -0.263 0.000 1.551 381 R HN 0.312 nan 8.270 nan 0.000 0.455 382 P HA -0.150 nan 4.420 nan 0.000 0.223 382 P C 1.049 178.262 177.300 -0.146 0.000 1.151 382 P CA 1.025 64.044 63.100 -0.134 0.000 0.787 382 P CB 0.154 31.800 31.700 -0.090 0.000 0.788 383 E N -1.169 118.936 120.200 -0.158 0.000 2.476 383 E HA 0.001 4.348 4.350 -0.006 0.000 0.191 383 E C 0.928 177.426 176.600 -0.171 0.000 1.064 383 E CA 0.118 56.444 56.400 -0.124 0.000 0.866 383 E CB -0.875 28.786 29.700 -0.065 0.000 0.952 383 E HN 0.106 nan 8.360 nan 0.000 0.492 384 N N 1.272 119.732 118.700 -0.399 0.000 2.018 384 N HA -0.184 4.553 4.740 -0.006 0.000 0.196 384 N C 1.342 176.560 175.510 -0.486 0.000 1.043 384 N CA 1.483 54.044 53.050 -0.815 0.000 0.856 384 N CB -0.585 36.819 38.487 -1.804 0.000 1.042 384 N HN 0.296 nan 8.380 nan 0.000 0.423 385 Y N 0.989 121.190 120.300 -0.165 0.000 2.314 385 Y HA 0.052 4.598 4.550 -0.006 0.000 0.293 385 Y C 2.565 178.695 175.900 0.382 0.000 1.129 385 Y CA 0.718 58.934 58.100 0.194 0.000 1.201 385 Y CB -0.195 38.383 38.460 0.197 0.000 0.999 385 Y HN 0.044 nan 8.280 nan 0.000 0.541 386 R N 0.776 121.467 120.500 0.317 0.000 2.073 386 R HA -0.162 4.174 4.340 -0.006 0.000 0.234 386 R C 1.851 178.378 176.300 0.379 0.000 1.134 386 R CA 1.802 58.093 56.100 0.317 0.000 0.952 386 R CB -0.063 30.239 30.300 0.004 0.000 0.850 386 R HN 0.362 nan 8.270 nan 0.000 0.433 387 E N 0.127 120.485 120.200 0.263 0.000 2.072 387 E HA -0.162 4.185 4.350 -0.006 0.000 0.191 387 E C 1.924 178.734 176.600 0.349 0.000 0.985 387 E CA 1.169 57.732 56.400 0.272 0.000 0.801 387 E CB -0.144 29.665 29.700 0.182 0.000 0.750 387 E HN 0.445 nan 8.360 nan 0.000 0.452 388 A N 1.477 124.566 122.820 0.448 0.000 1.930 388 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 388 A C 2.218 180.130 177.584 0.546 0.000 1.175 388 A CA 0.883 53.274 52.037 0.590 0.000 0.627 388 A CB -0.461 18.984 19.000 0.741 0.000 0.815 388 A HN 0.188 nan 8.150 nan 0.000 0.443 389 L N -0.032 121.529 121.223 0.563 0.000 2.093 389 L HA 0.040 4.376 4.340 -0.006 0.000 0.208 389 L C 2.384 179.262 176.870 0.013 0.000 1.085 389 L CA 2.026 56.970 54.840 0.174 0.000 0.755 389 L CB -0.869 41.254 42.059 0.107 0.000 0.904 389 L HN 0.301 nan 8.230 nan 0.000 0.435 390 G N -1.189 107.683 108.800 0.120 0.000 2.418 390 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.217 390 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.217 390 G C 1.295 176.235 174.900 0.067 0.000 1.158 390 G CA 0.813 45.955 45.100 0.070 0.000 0.771 390 G HN 0.386 nan 8.290 nan 0.000 0.545 391 D N 0.339 120.826 120.400 0.146 0.000 2.097 391 D HA -0.098 4.539 4.640 -0.006 0.000 0.195 391 D C 2.816 179.122 176.300 0.009 0.000 0.989 391 D CA 0.843 54.952 54.000 0.182 0.000 0.827 391 D CB -0.519 40.500 40.800 0.366 0.000 0.966 391 D HN 0.151 nan 8.370 nan 0.000 0.456 392 V N 1.034 120.788 119.914 -0.267 0.000 2.278 392 V HA -0.255 3.862 4.120 -0.006 0.000 0.251 392 V C 2.671 178.644 176.094 -0.201 0.000 1.062 392 V CA 1.343 63.417 62.300 -0.376 0.000 1.038 392 V CB -0.482 31.184 31.823 -0.262 0.000 0.646 392 V HN 0.061 nan 8.190 nan 0.000 0.447 393 V N 0.321 120.098 119.914 -0.227 0.000 2.379 393 V HA -0.078 4.038 4.120 -0.006 0.000 0.245 393 V C 2.557 178.547 176.094 -0.173 0.000 1.044 393 V CA 1.973 64.071 62.300 -0.338 0.000 1.036 393 V CB -1.194 30.246 31.823 -0.638 0.000 0.664 393 V HN 0.603 nan 8.190 nan 0.000 0.453 394 G N -0.206 108.586 108.800 -0.013 0.000 2.404 394 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.215 394 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.215 394 G C 1.222 176.187 174.900 0.108 0.000 1.174 394 G CA 0.933 46.133 45.100 0.167 0.000 0.780 394 G HN 0.484 nan 8.290 nan 0.000 0.537 395 D N -0.376 120.050 120.400 0.044 0.000 2.097 395 D HA -0.137 4.499 4.640 -0.006 0.000 0.195 395 D C 1.983 178.061 176.300 -0.371 0.000 0.989 395 D CA 1.006 55.012 54.000 0.011 0.000 0.827 395 D CB -0.410 40.569 40.800 0.299 0.000 0.966 395 D HN 0.359 nan 8.370 nan 0.000 0.456 396 Y N 1.777 121.489 120.300 -0.980 0.000 2.163 396 Y HA -0.093 4.454 4.550 -0.006 0.000 0.288 396 Y C 1.813 177.324 175.900 -0.650 0.000 1.136 396 Y CA 1.418 58.736 58.100 -1.303 0.000 1.147 396 Y CB -0.332 37.131 38.460 -1.663 0.000 0.987 396 Y HN -0.108 nan 8.280 nan 0.000 0.509 397 N N -1.124 117.138 118.700 -0.731 0.000 2.376 397 N HA -0.051 4.686 4.740 -0.006 0.000 0.177 397 N C 0.980 175.941 175.510 -0.914 0.000 1.024 397 N CA 1.461 53.953 53.050 -0.930 0.000 0.893 397 N CB -0.019 37.855 38.487 -1.022 0.000 0.980 397 N HN 0.404 nan 8.380 nan 0.000 0.439 398 F N -0.457 119.430 119.950 -0.106 0.000 2.421 398 F HA 0.342 4.866 4.527 -0.006 0.000 0.270 398 F C 2.039 177.843 175.800 0.007 0.000 0.894 398 F CA -0.382 57.625 58.000 0.012 0.000 1.128 398 F CB 0.083 39.126 39.000 0.072 0.000 1.011 398 F HN -0.199 nan 8.300 nan 0.000 0.788 399 I N -0.029 120.676 120.570 0.224 0.000 2.162 399 I HA -0.247 3.920 4.170 -0.006 0.000 0.238 399 I C 2.119 178.313 176.117 0.128 0.000 1.076 399 I CA 1.238 62.665 61.300 0.210 0.000 1.353 399 I CB -0.566 37.571 38.000 0.227 0.000 1.063 399 I HN 0.285 nan 8.210 nan 0.000 0.408 400 c N 1.298 119.948 118.600 0.084 0.000 2.432 400 c HA -0.067 4.499 4.570 -0.006 0.000 0.277 400 c C 0.275 174.378 174.090 0.022 0.000 1.249 400 c CA 0.837 57.216 56.329 0.082 0.000 1.725 400 c CB -2.116 40.491 42.510 0.161 0.000 2.028 400 c HN 0.362 nan 8.230 nan 0.000 0.477 401 P HA -0.069 nan 4.420 nan 0.000 0.218 401 P C 1.539 178.804 177.300 -0.057 0.000 1.148 401 P CA 2.380 65.408 63.100 -0.119 0.000 0.822 401 P CB -0.172 31.355 31.700 -0.288 0.000 0.784 402 A N -0.509 122.319 122.820 0.014 0.000 1.855 402 A HA -0.142 4.175 4.320 -0.006 0.000 0.215 402 A C 2.239 179.919 177.584 0.160 0.000 1.191 402 A CA 1.327 53.421 52.037 0.095 0.000 0.613 402 A CB -1.598 17.507 19.000 0.174 0.000 0.829 402 A HN 0.087 nan 8.150 nan 0.000 0.442 403 L N -0.872 120.388 121.223 0.062 0.000 2.012 403 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 403 L C 2.712 179.551 176.870 -0.052 0.000 1.073 403 L CA 1.902 56.643 54.840 -0.165 0.000 0.748 403 L CB -0.531 41.419 42.059 -0.182 0.000 0.891 403 L HN 0.466 nan 8.230 nan 0.000 0.431 404 E N 0.215 120.429 120.200 0.023 0.000 2.085 404 E HA -0.290 4.056 4.350 -0.006 0.000 0.194 404 E C 1.953 178.580 176.600 0.046 0.000 0.994 404 E CA 1.525 57.954 56.400 0.048 0.000 0.801 404 E CB -0.356 29.375 29.700 0.051 0.000 0.743 404 E HN 0.369 nan 8.360 nan 0.000 0.453 405 F N 0.481 120.362 119.950 -0.114 0.000 2.126 405 F HA -0.206 4.319 4.527 -0.004 0.000 0.299 405 F C 2.147 177.910 175.800 -0.062 0.000 1.096 405 F CA 2.098 60.011 58.000 -0.145 0.000 1.255 405 F CB -0.667 38.162 39.000 -0.286 0.000 0.997 405 F HN 0.001 nan 8.300 nan 0.000 0.479 406 T N 0.205 114.745 114.554 -0.023 0.000 2.737 406 T HA -0.180 4.166 4.350 -0.006 0.000 0.265 406 T C 1.836 176.487 174.700 -0.082 0.000 1.038 406 T CA 1.655 63.656 62.100 -0.165 0.000 1.144 406 T CB -0.247 68.393 68.868 -0.379 0.000 0.866 406 T HN 0.105 nan 8.240 nan 0.000 0.434 407 K N 1.086 121.515 120.400 0.048 0.000 2.015 407 K HA -0.108 4.208 4.320 -0.006 0.000 0.216 407 K C 2.446 179.134 176.600 0.146 0.000 1.052 407 K CA 1.326 57.764 56.287 0.251 0.000 0.937 407 K CB -0.016 32.605 32.500 0.201 0.000 0.719 407 K HN 0.075 nan 8.250 nan 0.000 0.446 408 K N -0.270 120.170 120.400 0.065 0.000 2.057 408 K HA -0.139 4.178 4.320 -0.006 0.000 0.207 408 K C 2.168 178.859 176.600 0.153 0.000 1.049 408 K CA 1.289 57.643 56.287 0.111 0.000 0.931 408 K CB -0.445 32.106 32.500 0.086 0.000 0.714 408 K HN 0.168 nan 8.250 nan 0.000 0.440 409 F N 2.471 122.262 119.950 -0.264 0.000 2.134 409 F HA -0.249 4.275 4.527 -0.006 0.000 0.299 409 F C 2.563 178.410 175.800 0.078 0.000 1.097 409 F CA 1.855 59.660 58.000 -0.325 0.000 1.264 409 F CB -0.236 38.275 39.000 -0.815 0.000 1.001 409 F HN 0.087 nan 8.300 nan 0.000 0.479 410 S N -0.569 115.289 115.700 0.263 0.000 2.419 410 S HA -0.212 4.254 4.470 -0.006 0.000 0.233 410 S C 1.676 176.360 174.600 0.139 0.000 1.016 410 S CA 1.385 59.730 58.200 0.241 0.000 0.974 410 S CB -0.728 62.641 63.200 0.282 0.000 0.786 410 S HN 0.615 nan 8.310 nan 0.000 0.492 411 E N -0.327 119.941 120.200 0.114 0.000 2.418 411 E HA -0.021 4.325 4.350 -0.006 0.000 0.197 411 E C 0.284 176.720 176.600 -0.274 0.000 1.026 411 E CA 0.648 57.003 56.400 -0.074 0.000 0.862 411 E CB -0.101 29.523 29.700 -0.127 0.000 0.799 411 E HN 0.792 nan 8.360 nan 0.000 0.518 412 W N -0.066 121.228 121.300 -0.010 0.000 3.325 412 W HA 0.275 4.936 4.660 0.001 0.000 0.370 412 W C 1.112 177.590 176.519 -0.068 0.000 1.169 412 W CA 0.471 57.778 57.345 -0.064 0.000 1.874 412 W CB 0.749 30.130 29.460 -0.133 0.000 1.076 412 W HN 0.072 nan 8.180 nan 0.000 0.684 413 G N 0.344 109.190 108.800 0.077 0.000 2.163 413 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.213 413 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.213 413 G C -0.068 174.880 174.900 0.081 0.000 0.991 413 G CA -0.561 44.569 45.100 0.050 0.000 0.653 413 G HN 0.311 nan 8.290 nan 0.000 0.518 414 N N 0.686 119.458 118.700 0.120 0.000 2.487 414 N HA 0.504 5.240 4.740 -0.006 0.000 0.292 414 N C -0.138 175.473 175.510 0.169 0.000 1.108 414 N CA -0.791 52.364 53.050 0.174 0.000 0.956 414 N CB 0.478 39.140 38.487 0.291 0.000 1.176 414 N HN 0.130 nan 8.380 nan 0.000 0.484 415 N N 0.912 119.685 118.700 0.121 0.000 2.454 415 N HA 0.342 5.078 4.740 -0.006 0.000 0.254 415 N C -1.025 174.465 175.510 -0.033 0.000 1.228 415 N CA 0.149 53.185 53.050 -0.024 0.000 0.900 415 N CB 0.713 39.190 38.487 -0.016 0.000 1.089 415 N HN 0.565 nan 8.380 nan 0.000 0.449 416 A N 1.863 124.493 122.820 -0.317 0.000 2.488 416 A HA 0.712 5.028 4.320 -0.006 0.000 0.298 416 A C -1.524 175.794 177.584 -0.443 0.000 1.044 416 A CA -0.647 51.282 52.037 -0.181 0.000 0.693 416 A CB 0.727 19.774 19.000 0.078 0.000 1.272 416 A HN 0.456 nan 8.150 nan 0.000 0.402 417 F N 0.961 120.883 119.950 -0.047 0.000 2.520 417 F HA 0.705 5.229 4.527 -0.004 0.000 0.322 417 F C -0.594 175.313 175.800 0.179 0.000 1.103 417 F CA -0.601 57.327 58.000 -0.121 0.000 0.926 417 F CB 2.107 40.536 39.000 -0.951 0.000 1.154 417 F HN 0.537 nan 8.300 nan 0.000 0.453 418 F N 4.164 124.532 119.950 0.696 0.000 2.507 418 F HA 0.575 5.099 4.527 -0.006 0.000 0.325 418 F C -1.063 175.254 175.800 0.862 0.000 1.116 418 F CA -1.309 57.022 58.000 0.552 0.000 0.930 418 F CB 1.115 40.241 39.000 0.209 0.000 1.146 418 F HN 0.446 nan 8.300 nan 0.000 0.447 419 Y N 3.961 124.457 120.300 0.327 0.000 2.549 419 Y HA 0.679 5.225 4.550 -0.006 0.000 0.339 419 Y C -2.082 174.051 175.900 0.389 0.000 1.053 419 Y CA -1.735 56.576 58.100 0.351 0.000 1.105 419 Y CB 1.214 39.837 38.460 0.271 0.000 1.258 419 Y HN 0.573 nan 8.280 nan 0.000 0.478 420 Y N 4.098 124.721 120.300 0.538 0.000 2.349 420 Y HA 0.413 4.960 4.550 -0.005 0.000 0.324 420 Y C -1.967 174.206 175.900 0.455 0.000 1.005 420 Y CA -2.451 55.910 58.100 0.434 0.000 1.240 420 Y CB 0.700 39.434 38.460 0.457 0.000 1.117 420 Y HN 0.756 nan 8.280 nan 0.000 0.463 421 F N 6.902 126.911 119.950 0.098 0.000 2.421 421 F HA 0.307 4.830 4.527 -0.006 0.000 0.358 421 F C 0.407 176.053 175.800 -0.256 0.000 1.115 421 F CA -0.047 57.946 58.000 -0.011 0.000 1.160 421 F CB 0.686 39.750 39.000 0.107 0.000 1.123 421 F HN 0.666 nan 8.300 nan 0.000 0.508 422 E N 3.334 123.120 120.200 -0.690 0.000 3.105 422 E HA 0.081 4.428 4.350 -0.006 0.000 0.198 422 E C -0.929 175.360 176.600 -0.518 0.000 0.976 422 E CA -0.490 55.596 56.400 -0.524 0.000 1.219 422 E CB -0.101 29.404 29.700 -0.324 0.000 1.081 422 E HN 0.593 nan 8.360 nan 0.000 0.464 423 H N 1.687 120.138 119.070 -1.032 0.000 2.519 423 H HA 0.318 4.871 4.556 -0.006 0.000 0.316 423 H C -0.676 174.402 175.328 -0.416 0.000 1.065 423 H CA -0.722 54.894 56.048 -0.720 0.000 1.264 423 H CB 0.966 30.189 29.762 -0.897 0.000 1.413 423 H HN 0.037 nan 8.280 nan 0.000 0.465 424 R N 4.336 124.368 120.500 -0.781 0.000 2.242 424 R HA 0.147 4.484 4.340 -0.006 0.000 0.334 424 R C -0.285 175.646 176.300 -0.615 0.000 1.071 424 R CA -0.230 55.561 56.100 -0.514 0.000 0.922 424 R CB 0.278 30.407 30.300 -0.284 0.000 1.023 424 R HN 0.694 nan 8.270 nan 0.000 0.458 425 S N 2.497 118.113 115.700 -0.140 0.000 2.626 425 S HA -0.090 4.376 4.470 -0.006 0.000 0.303 425 S C 1.515 176.192 174.600 0.129 0.000 1.256 425 S CA 0.365 58.713 58.200 0.247 0.000 1.069 425 S CB 0.543 64.019 63.200 0.460 0.000 0.807 425 S HN 0.813 nan 8.310 nan 0.000 0.500 426 S N 4.649 120.486 115.700 0.229 0.000 2.400 426 S HA -0.127 4.339 4.470 -0.006 0.000 0.232 426 S C 1.191 175.812 174.600 0.035 0.000 1.025 426 S CA 1.078 59.347 58.200 0.115 0.000 0.993 426 S CB -0.348 62.941 63.200 0.147 0.000 0.808 426 S HN 0.855 nan 8.310 nan 0.000 0.478 427 K N 0.904 121.314 120.400 0.017 0.000 2.458 427 K HA 0.307 4.623 4.320 -0.006 0.000 0.194 427 K C 0.236 176.823 176.600 -0.022 0.000 1.024 427 K CA -0.271 55.975 56.287 -0.069 0.000 1.108 427 K CB -0.088 32.274 32.500 -0.230 0.000 0.846 427 K HN 0.354 nan 8.250 nan 0.000 0.518 428 L N 4.061 125.287 121.223 0.004 0.000 2.559 428 L HA 0.012 4.349 4.340 -0.006 0.000 0.274 428 L C -1.214 175.624 176.870 -0.055 0.000 1.205 428 L CA -0.380 54.437 54.840 -0.039 0.000 0.907 428 L CB 0.781 42.787 42.059 -0.089 0.000 1.153 428 L HN 0.053 nan 8.230 nan 0.000 0.490 429 P HA -0.035 nan 4.420 nan 0.000 0.240 429 P C -0.228 177.050 177.300 -0.036 0.000 1.190 429 P CA 0.274 63.298 63.100 -0.127 0.000 0.781 429 P CB 0.214 31.710 31.700 -0.339 0.000 0.931 430 W N 2.803 124.063 121.300 -0.066 0.000 2.215 430 W HA 0.301 4.957 4.660 -0.005 0.000 0.342 430 W C -1.566 174.842 176.519 -0.185 0.000 1.237 430 W CA -1.937 55.363 57.345 -0.075 0.000 1.283 430 W CB -0.546 28.779 29.460 -0.225 0.000 1.131 430 W HN -0.112 nan 8.180 nan 0.000 0.606 431 P HA -0.010 nan 4.420 nan 0.000 0.275 431 P C 0.327 177.527 177.300 -0.166 0.000 1.266 431 P CA 0.128 63.182 63.100 -0.076 0.000 0.793 431 P CB 0.883 32.564 31.700 -0.032 0.000 1.074 432 E N 0.136 120.314 120.200 -0.036 0.000 2.204 432 E HA -0.110 4.236 4.350 -0.006 0.000 0.194 432 E C 1.692 178.309 176.600 0.028 0.000 0.989 432 E CA 1.224 57.622 56.400 -0.003 0.000 0.824 432 E CB -0.203 29.531 29.700 0.057 0.000 0.756 432 E HN 0.672 nan 8.360 nan 0.000 0.477 433 W N -0.604 120.728 121.300 0.053 0.000 2.800 433 W HA 0.059 4.715 4.660 -0.006 0.000 0.249 433 W C 1.280 177.839 176.519 0.067 0.000 1.294 433 W CA 0.067 57.450 57.345 0.063 0.000 1.402 433 W CB -0.601 28.909 29.460 0.083 0.000 1.126 433 W HN -0.062 nan 8.180 nan 0.000 0.652 434 M N 1.225 120.501 119.600 -0.541 0.000 2.558 434 M HA 0.163 4.639 4.480 -0.006 0.000 0.255 434 M C 1.708 177.863 176.300 -0.241 0.000 1.113 434 M CA 1.367 56.305 55.300 -0.603 0.000 1.097 434 M CB -0.400 31.655 32.600 -0.907 0.000 1.426 434 M HN 0.136 nan 8.290 nan 0.000 0.488 435 G N 0.620 109.336 108.800 -0.140 0.000 2.574 435 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.286 435 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.286 435 G C -0.149 174.688 174.900 -0.105 0.000 1.212 435 G CA -0.221 44.836 45.100 -0.072 0.000 0.979 435 G HN 0.195 nan 8.290 nan 0.000 0.557 436 V N 2.174 122.048 119.914 -0.068 0.000 2.223 436 V HA 0.388 4.504 4.120 -0.006 0.000 0.249 436 V C 1.203 177.307 176.094 0.016 0.000 1.233 436 V CA 0.337 62.616 62.300 -0.036 0.000 1.131 436 V CB -0.007 31.782 31.823 -0.057 0.000 1.298 436 V HN 0.503 nan 8.190 nan 0.000 0.498 437 M N 1.949 121.538 119.600 -0.019 0.000 2.232 437 M HA 0.213 4.690 4.480 -0.006 0.000 0.321 437 M C 0.671 177.032 176.300 0.102 0.000 1.101 437 M CA -0.288 54.992 55.300 -0.034 0.000 1.181 437 M CB 0.143 32.621 32.600 -0.204 0.000 1.432 437 M HN 0.616 nan 8.290 nan 0.000 0.457 438 H N 0.335 119.331 119.070 -0.123 0.000 3.125 438 H HA 0.189 4.742 4.556 -0.006 0.000 0.310 438 H C 0.929 176.179 175.328 -0.131 0.000 0.980 438 H CA 1.906 57.819 56.048 -0.225 0.000 1.422 438 H CB 0.105 29.613 29.762 -0.424 0.000 1.432 438 H HN 0.740 nan 8.280 nan 0.000 0.577 439 G N 3.533 112.024 108.800 -0.516 0.000 2.195 439 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.224 439 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.224 439 G C 0.310 175.040 174.900 -0.285 0.000 0.990 439 G CA 0.259 45.040 45.100 -0.532 0.000 0.639 439 G HN 0.629 nan 8.290 nan 0.000 0.514 440 Y N 1.199 121.515 120.300 0.026 0.000 2.658 440 Y HA 0.316 4.862 4.550 -0.006 0.000 0.276 440 Y C 2.030 177.975 175.900 0.074 0.000 1.167 440 Y CA 0.538 58.724 58.100 0.143 0.000 1.230 440 Y CB 0.594 39.165 38.460 0.185 0.000 1.144 440 Y HN 0.434 nan 8.280 nan 0.000 0.529 441 E N -0.064 120.023 120.200 -0.189 0.000 2.431 441 E HA -0.006 4.340 4.350 -0.006 0.000 0.200 441 E C 1.497 177.954 176.600 -0.237 0.000 0.995 441 E CA 0.492 56.474 56.400 -0.696 0.000 0.915 441 E CB -0.303 28.568 29.700 -1.382 0.000 0.930 441 E HN 0.537 nan 8.360 nan 0.000 0.496 442 I N 2.897 123.421 120.570 -0.076 0.000 2.163 442 I HA -0.319 3.847 4.170 -0.006 0.000 0.243 442 I C 2.722 178.847 176.117 0.013 0.000 1.085 442 I CA 2.232 63.549 61.300 0.027 0.000 1.347 442 I CB -0.557 37.529 38.000 0.145 0.000 1.044 442 I HN 0.223 nan 8.210 nan 0.000 0.408 443 E N 1.239 121.411 120.200 -0.046 0.000 2.160 443 E HA -0.244 4.102 4.350 -0.006 0.000 0.195 443 E C 2.085 178.469 176.600 -0.359 0.000 0.991 443 E CA 1.503 57.788 56.400 -0.192 0.000 0.810 443 E CB -0.575 29.006 29.700 -0.200 0.000 0.742 443 E HN 0.429 nan 8.360 nan 0.000 0.466 444 F N 1.383 121.193 119.950 -0.233 0.000 2.186 444 F HA -0.097 4.427 4.527 -0.006 0.000 0.299 444 F C 2.455 178.028 175.800 -0.379 0.000 1.090 444 F CA 0.819 58.646 58.000 -0.289 0.000 1.307 444 F CB -0.448 38.435 39.000 -0.194 0.000 1.019 444 F HN -0.118 nan 8.300 nan 0.000 0.489 445 V N -1.204 118.536 119.914 -0.291 0.000 2.427 445 V HA -0.260 3.857 4.120 -0.006 0.000 0.248 445 V C 1.889 177.722 176.094 -0.435 0.000 1.051 445 V CA 1.567 63.547 62.300 -0.533 0.000 1.048 445 V CB -0.671 30.814 31.823 -0.563 0.000 0.666 445 V HN 0.213 nan 8.190 nan 0.000 0.456 446 F N 0.271 120.050 119.950 -0.286 0.000 2.743 446 F HA 0.370 4.894 4.527 -0.005 0.000 0.297 446 F C 1.848 177.525 175.800 -0.204 0.000 1.131 446 F CA 0.905 58.774 58.000 -0.218 0.000 1.426 446 F CB 0.195 39.032 39.000 -0.273 0.000 1.116 446 F HN 0.281 nan 8.300 nan 0.000 0.583 447 G N 0.123 108.792 108.800 -0.217 0.000 2.130 447 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.216 447 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.216 447 G C 1.059 175.558 174.900 -0.669 0.000 0.999 447 G CA 0.250 45.154 45.100 -0.326 0.000 0.686 447 G HN 0.308 nan 8.290 nan 0.000 0.515 448 L N -0.387 120.399 121.223 -0.729 0.000 2.079 448 L HA -0.065 4.272 4.340 -0.006 0.000 0.210 448 L C -0.085 176.351 176.870 -0.723 0.000 1.081 448 L CA 2.048 56.389 54.840 -0.832 0.000 0.752 448 L CB -1.357 40.390 42.059 -0.520 0.000 0.896 448 L HN 0.184 nan 8.230 nan 0.000 0.433 449 P HA -0.074 nan 4.420 nan 0.000 0.239 449 P C 1.760 178.813 177.300 -0.412 0.000 1.184 449 P CA 0.854 63.401 63.100 -0.920 0.000 0.760 449 P CB 0.092 31.074 31.700 -1.197 0.000 0.884 450 L N -0.881 120.125 121.223 -0.361 0.000 2.313 450 L HA -0.031 4.306 4.340 -0.006 0.000 0.214 450 L C 1.200 177.992 176.870 -0.131 0.000 1.119 450 L CA 0.584 55.276 54.840 -0.247 0.000 0.809 450 L CB -0.561 41.392 42.059 -0.175 0.000 0.933 450 L HN 0.011 nan 8.230 nan 0.000 0.449 451 E N 0.706 120.929 120.200 0.038 0.000 2.070 451 E HA 0.026 4.373 4.350 -0.006 0.000 0.282 451 E C 1.034 177.711 176.600 0.128 0.000 1.104 451 E CA 0.058 56.622 56.400 0.273 0.000 0.876 451 E CB 0.633 30.450 29.700 0.195 0.000 1.055 451 E HN 0.052 nan 8.360 nan 0.000 0.401 452 R N 3.364 123.926 120.500 0.104 0.000 2.115 452 R HA 0.006 4.343 4.340 -0.006 0.000 0.226 452 R C 1.449 177.790 176.300 0.068 0.000 1.100 452 R CA 0.656 56.789 56.100 0.055 0.000 0.980 452 R CB 0.107 30.418 30.300 0.018 0.000 0.875 452 R HN 0.471 nan 8.270 nan 0.000 0.445 453 R N 0.655 121.209 120.500 0.089 0.000 2.249 453 R HA -0.117 4.220 4.340 -0.006 0.000 0.230 453 R C 0.736 177.058 176.300 0.036 0.000 1.121 453 R CA 1.019 57.155 56.100 0.060 0.000 0.997 453 R CB -0.296 30.046 30.300 0.070 0.000 0.867 453 R HN 0.208 nan 8.270 nan 0.000 0.465 454 D N 0.054 120.489 120.400 0.058 0.000 2.349 454 D HA -0.035 4.602 4.640 -0.006 0.000 0.224 454 D C 0.214 176.457 176.300 -0.096 0.000 1.029 454 D CA 0.273 54.282 54.000 0.017 0.000 0.879 454 D CB 0.241 41.109 40.800 0.113 0.000 0.906 454 D HN -0.072 nan 8.370 nan 0.000 0.528 455 Q N -2.068 117.700 119.800 -0.053 0.000 2.464 455 Q HA -0.196 4.140 4.340 -0.006 0.000 0.246 455 Q C -1.108 174.803 176.000 -0.149 0.000 0.763 455 Q CA 0.348 56.087 55.803 -0.107 0.000 1.233 455 Q CB -2.204 26.441 28.738 -0.156 0.000 1.361 455 Q HN 0.421 nan 8.270 nan 0.000 0.699 456 Y N 0.000 120.282 120.300 -0.030 0.000 2.300 456 Y HA 0.412 4.959 4.550 -0.005 0.000 0.328 456 Y C 1.730 177.631 175.900 0.002 0.000 1.270 456 Y CA 0.191 58.285 58.100 -0.011 0.000 1.352 456 Y CB 0.695 39.122 38.460 -0.055 0.000 1.286 456 Y HN 0.152 nan 8.280 nan 0.000 0.536 457 T N -1.625 113.058 114.554 0.214 0.000 2.701 457 T HA 0.054 4.401 4.350 -0.006 0.000 0.303 457 T C 1.129 175.877 174.700 0.081 0.000 1.030 457 T CA -0.647 61.525 62.100 0.119 0.000 1.010 457 T CB 0.726 69.663 68.868 0.114 0.000 1.007 457 T HN 0.627 nan 8.240 nan 0.000 0.532 458 K N 0.533 120.957 120.400 0.039 0.000 2.148 458 K HA 0.158 4.474 4.320 -0.006 0.000 0.204 458 K C 2.294 178.889 176.600 -0.008 0.000 1.050 458 K CA 1.504 57.796 56.287 0.008 0.000 0.942 458 K CB -1.046 31.454 32.500 -0.000 0.000 0.724 458 K HN 0.728 nan 8.250 nan 0.000 0.446 459 A N 0.328 123.145 122.820 -0.004 0.000 2.016 459 A HA -0.051 4.265 4.320 -0.006 0.000 0.217 459 A C 1.878 179.425 177.584 -0.062 0.000 1.162 459 A CA 1.270 53.282 52.037 -0.041 0.000 0.662 459 A CB -0.338 18.634 19.000 -0.046 0.000 0.812 459 A HN 0.444 nan 8.150 nan 0.000 0.450 460 E N -0.436 119.765 120.200 0.001 0.000 2.072 460 E HA -0.181 4.166 4.350 -0.006 0.000 0.191 460 E C 2.020 178.613 176.600 -0.011 0.000 0.985 460 E CA 0.997 57.441 56.400 0.074 0.000 0.801 460 E CB -0.121 29.729 29.700 0.250 0.000 0.750 460 E HN 0.727 nan 8.360 nan 0.000 0.452 461 E N 0.682 120.843 120.200 -0.066 0.000 2.058 461 E HA -0.226 4.120 4.350 -0.006 0.000 0.194 461 E C 2.067 178.607 176.600 -0.102 0.000 0.997 461 E CA 0.973 57.297 56.400 -0.126 0.000 0.801 461 E CB 0.084 29.725 29.700 -0.099 0.000 0.746 461 E HN 0.147 nan 8.360 nan 0.000 0.450 462 I N 1.205 121.733 120.570 -0.070 0.000 2.179 462 I HA -0.257 3.909 4.170 -0.006 0.000 0.242 462 I C 2.639 178.725 176.117 -0.053 0.000 1.088 462 I CA 0.742 62.006 61.300 -0.061 0.000 1.357 462 I CB -1.334 36.635 38.000 -0.052 0.000 1.051 462 I HN 0.266 nan 8.210 nan 0.000 0.409 463 L N 0.745 121.937 121.223 -0.052 0.000 1.990 463 L HA -0.236 4.100 4.340 -0.006 0.000 0.213 463 L C 2.772 179.652 176.870 0.018 0.000 1.072 463 L CA 2.342 57.155 54.840 -0.045 0.000 0.755 463 L CB -1.093 40.896 42.059 -0.117 0.000 0.889 463 L HN 0.228 nan 8.230 nan 0.000 0.432 464 S N -1.214 114.526 115.700 0.066 0.000 2.402 464 S HA -0.218 4.249 4.470 -0.006 0.000 0.229 464 S C 2.227 176.773 174.600 -0.091 0.000 1.021 464 S CA 1.177 59.373 58.200 -0.008 0.000 0.974 464 S CB -0.381 62.697 63.200 -0.203 0.000 0.800 464 S HN 0.526 nan 8.310 nan 0.000 0.484 465 R N 1.314 121.765 120.500 -0.081 0.000 2.092 465 R HA 0.088 4.424 4.340 -0.006 0.000 0.231 465 R C 2.537 178.817 176.300 -0.034 0.000 1.119 465 R CA 2.011 58.069 56.100 -0.070 0.000 0.970 465 R CB -1.226 29.031 30.300 -0.072 0.000 0.864 465 R HN 0.421 nan 8.270 nan 0.000 0.440 466 S N -0.392 115.295 115.700 -0.022 0.000 2.357 466 S HA -0.028 4.439 4.470 -0.006 0.000 0.221 466 S C 1.971 176.593 174.600 0.038 0.000 1.031 466 S CA 1.195 59.404 58.200 0.015 0.000 0.982 466 S CB -0.276 62.929 63.200 0.009 0.000 0.853 466 S HN 0.375 nan 8.310 nan 0.000 0.458 467 I N 1.271 121.822 120.570 -0.033 0.000 2.151 467 I HA -0.182 3.985 4.170 -0.006 0.000 0.243 467 I C 2.402 178.442 176.117 -0.128 0.000 1.080 467 I CA 1.329 62.537 61.300 -0.153 0.000 1.339 467 I CB -0.535 37.219 38.000 -0.411 0.000 1.039 467 I HN 0.209 nan 8.210 nan 0.000 0.409 468 V N 0.837 120.665 119.914 -0.143 0.000 2.332 468 V HA -0.310 3.807 4.120 -0.006 0.000 0.248 468 V C 2.541 178.667 176.094 0.054 0.000 1.055 468 V CA 2.062 64.309 62.300 -0.088 0.000 1.038 468 V CB -0.590 31.181 31.823 -0.087 0.000 0.651 468 V HN 0.376 nan 8.190 nan 0.000 0.450 469 K N 0.610 121.052 120.400 0.070 0.000 2.026 469 K HA -0.141 4.175 4.320 -0.006 0.000 0.208 469 K C 2.208 178.917 176.600 0.181 0.000 1.048 469 K CA 1.598 57.950 56.287 0.107 0.000 0.929 469 K CB -0.378 32.175 32.500 0.089 0.000 0.713 469 K HN 0.378 nan 8.250 nan 0.000 0.439 470 R N -0.989 119.675 120.500 0.272 0.000 2.073 470 R HA -0.098 4.238 4.340 -0.006 0.000 0.234 470 R C 2.455 178.990 176.300 0.391 0.000 1.134 470 R CA 1.673 57.993 56.100 0.367 0.000 0.952 470 R CB -0.545 30.087 30.300 0.553 0.000 0.850 470 R HN 0.386 nan 8.270 nan 0.000 0.433 471 W N 0.643 121.950 121.300 0.011 0.000 2.338 471 W HA -0.205 4.453 4.660 -0.005 0.000 0.304 471 W C 2.407 178.896 176.519 -0.050 0.000 1.212 471 W CA 0.795 58.118 57.345 -0.036 0.000 1.264 471 W CB -0.156 29.237 29.460 -0.112 0.000 1.142 471 W HN 0.256 nan 8.180 nan 0.000 0.512 472 A N 0.418 123.332 122.820 0.157 0.000 1.897 472 A HA -0.190 4.126 4.320 -0.006 0.000 0.215 472 A C 1.738 179.279 177.584 -0.073 0.000 1.181 472 A CA 1.638 53.676 52.037 0.002 0.000 0.620 472 A CB -1.013 17.990 19.000 0.005 0.000 0.821 472 A HN 0.195 nan 8.150 nan 0.000 0.443 473 N N -0.816 117.897 118.700 0.022 0.000 2.166 473 N HA -0.144 4.593 4.740 -0.006 0.000 0.186 473 N C 1.364 176.855 175.510 -0.032 0.000 1.019 473 N CA 1.361 54.431 53.050 0.034 0.000 0.856 473 N CB -0.611 37.991 38.487 0.191 0.000 0.993 473 N HN 0.501 nan 8.380 nan 0.000 0.426 474 F N 1.564 121.411 119.950 -0.172 0.000 2.095 474 F HA -0.158 4.365 4.527 -0.007 0.000 0.298 474 F C 2.164 177.837 175.800 -0.211 0.000 1.104 474 F CA 1.516 59.363 58.000 -0.254 0.000 1.232 474 F CB -0.492 38.273 39.000 -0.392 0.000 0.987 474 F HN 0.048 nan 8.300 nan 0.000 0.475 475 A N 0.178 122.872 122.820 -0.208 0.000 1.873 475 A HA -0.151 4.166 4.320 -0.006 0.000 0.215 475 A C 2.228 179.598 177.584 -0.355 0.000 1.186 475 A CA 1.721 53.594 52.037 -0.274 0.000 0.616 475 A CB -0.560 18.338 19.000 -0.171 0.000 0.823 475 A HN 0.461 nan 8.150 nan 0.000 0.442 476 K N -1.773 118.342 120.400 -0.476 0.000 2.116 476 K HA -0.038 4.279 4.320 -0.006 0.000 0.203 476 K C 1.245 177.486 176.600 -0.597 0.000 1.052 476 K CA 1.593 57.475 56.287 -0.674 0.000 0.952 476 K CB -0.184 31.597 32.500 -1.198 0.000 0.729 476 K HN 0.735 nan 8.250 nan 0.000 0.446 477 Y N -1.103 119.108 120.300 -0.148 0.000 2.426 477 Y HA 0.247 4.793 4.550 -0.006 0.000 0.249 477 Y C 1.162 176.947 175.900 -0.193 0.000 1.103 477 Y CA -0.185 57.836 58.100 -0.131 0.000 1.256 477 Y CB 1.407 39.823 38.460 -0.074 0.000 1.208 477 Y HN 0.181 nan 8.280 nan 0.000 0.519 478 G N 1.522 110.150 108.800 -0.287 0.000 2.136 478 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.242 478 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.242 478 G C -0.503 174.299 174.900 -0.163 0.000 0.989 478 G CA 0.153 44.986 45.100 -0.446 0.000 0.682 478 G HN 0.326 nan 8.290 nan 0.000 0.522 479 N N -0.182 118.448 118.700 -0.116 0.000 2.572 479 N HA 0.420 5.156 4.740 -0.006 0.000 0.287 479 N C -2.870 172.520 175.510 -0.201 0.000 1.136 479 N CA -1.567 51.376 53.050 -0.178 0.000 0.900 479 N CB 2.495 40.983 38.487 0.002 0.000 1.484 479 N HN -0.035 nan 8.380 nan 0.000 0.526 480 P HA 0.150 nan 4.420 nan 0.000 0.214 480 P C -0.636 176.687 177.300 0.037 0.000 1.807 480 P CA -0.202 62.755 63.100 -0.239 0.000 0.921 480 P CB 0.146 31.449 31.700 -0.661 0.000 1.835 481 Q N 0.667 120.505 119.800 0.063 0.000 2.260 481 Q HA 0.267 4.604 4.340 -0.006 0.000 0.242 481 Q C 0.234 176.330 176.000 0.160 0.000 0.932 481 Q CA -0.056 55.837 55.803 0.150 0.000 0.891 481 Q CB 1.446 30.253 28.738 0.115 0.000 1.222 481 Q HN 0.202 nan 8.270 nan 0.000 0.453 482 E N 1.562 121.857 120.200 0.157 0.000 2.102 482 E HA 0.155 4.502 4.350 -0.006 0.000 0.263 482 E C -0.106 176.552 176.600 0.096 0.000 0.894 482 E CA -0.250 56.224 56.400 0.124 0.000 0.746 482 E CB 0.859 30.629 29.700 0.117 0.000 1.129 482 E HN 0.680 nan 8.360 nan 0.000 0.416 483 T N 0.898 115.500 114.554 0.080 0.000 3.060 483 T HA 0.084 4.430 4.350 -0.006 0.000 0.249 483 T C 1.138 175.866 174.700 0.047 0.000 1.079 483 T CA 0.342 62.479 62.100 0.061 0.000 1.013 483 T CB 0.258 69.154 68.868 0.046 0.000 0.975 483 T HN 0.351 nan 8.240 nan 0.000 0.518 484 Q N 0.908 120.735 119.800 0.045 0.000 2.349 484 Q HA 0.223 4.559 4.340 -0.006 0.000 0.209 484 Q C 0.449 176.467 176.000 0.029 0.000 0.920 484 Q CA 0.322 56.145 55.803 0.034 0.000 0.901 484 Q CB 0.290 29.047 28.738 0.032 0.000 1.021 484 Q HN 0.355 nan 8.270 nan 0.000 0.519 485 N N 1.696 120.415 118.700 0.032 0.000 2.546 485 N HA 0.081 4.818 4.740 -0.006 0.000 0.286 485 N C -1.019 174.506 175.510 0.024 0.000 1.259 485 N CA 0.028 53.092 53.050 0.023 0.000 0.939 485 N CB 0.690 39.187 38.487 0.017 0.000 1.243 485 N HN 0.147 nan 8.380 nan 0.000 0.511 486 Q N -1.096 118.721 119.800 0.028 0.000 2.435 486 Q HA -0.180 4.157 4.340 -0.006 0.000 0.312 486 Q C -0.557 175.463 176.000 0.033 0.000 1.333 486 Q CA 0.516 56.336 55.803 0.029 0.000 0.883 486 Q CB -1.997 26.754 28.738 0.021 0.000 1.170 486 Q HN 0.230 nan 8.270 nan 0.000 0.443 487 S N -0.036 115.691 115.700 0.044 0.000 2.632 487 S HA 0.302 4.769 4.470 -0.006 0.000 0.267 487 S C 0.571 175.206 174.600 0.058 0.000 1.276 487 S CA -0.648 57.581 58.200 0.048 0.000 0.998 487 S CB 1.174 64.411 63.200 0.063 0.000 0.953 487 S HN 0.276 nan 8.310 nan 0.000 0.547 488 T N 2.478 117.063 114.554 0.052 0.000 2.888 488 T HA 0.091 4.438 4.350 -0.006 0.000 0.301 488 T C 0.430 175.196 174.700 0.111 0.000 1.001 488 T CA 0.154 62.290 62.100 0.060 0.000 1.147 488 T CB 0.487 69.372 68.868 0.027 0.000 0.931 488 T HN 0.446 nan 8.240 nan 0.000 0.541 489 S N 2.683 118.463 115.700 0.132 0.000 2.531 489 S HA 0.133 4.599 4.470 -0.006 0.000 0.279 489 S C -0.479 174.298 174.600 0.296 0.000 1.305 489 S CA -0.625 57.693 58.200 0.197 0.000 1.058 489 S CB 0.074 63.374 63.200 0.166 0.000 0.899 489 S HN 0.603 nan 8.310 nan 0.000 0.493 490 W N 8.099 129.495 121.300 0.160 0.000 2.332 490 W HA 0.417 5.073 4.660 -0.007 0.000 0.306 490 W C -2.637 174.087 176.519 0.343 0.000 1.149 490 W CA -2.995 54.490 57.345 0.235 0.000 1.271 490 W CB 0.468 30.051 29.460 0.206 0.000 1.243 490 W HN 0.434 nan 8.180 nan 0.000 0.459 491 P HA 0.157 nan 4.420 nan 0.000 0.281 491 P C -0.247 177.336 177.300 0.471 0.000 1.249 491 P CA -0.210 63.183 63.100 0.488 0.000 0.810 491 P CB 1.516 33.406 31.700 0.317 0.000 1.008 492 V N 0.120 120.150 119.914 0.193 0.000 2.843 492 V HA 0.223 4.339 4.120 -0.006 0.000 0.305 492 V C 0.004 176.154 176.094 0.093 0.000 1.065 492 V CA -0.506 61.717 62.300 -0.128 0.000 1.116 492 V CB -0.461 31.216 31.823 -0.242 0.000 0.968 492 V HN 0.373 nan 8.190 nan 0.000 0.487 493 F N 4.476 124.397 119.950 -0.047 0.000 2.421 493 F HA 0.545 5.070 4.527 -0.003 0.000 0.358 493 F C 0.357 176.164 175.800 0.011 0.000 1.115 493 F CA -0.164 57.875 58.000 0.065 0.000 1.160 493 F CB 0.341 39.422 39.000 0.135 0.000 1.123 493 F HN 0.539 nan 8.300 nan 0.000 0.508 494 K N 3.973 124.243 120.400 -0.215 0.000 2.259 494 K HA 0.329 4.646 4.320 -0.006 0.000 0.249 494 K C -0.248 176.190 176.600 -0.269 0.000 0.942 494 K CA -0.793 55.423 56.287 -0.119 0.000 0.816 494 K CB 2.004 34.446 32.500 -0.097 0.000 1.155 494 K HN 0.549 nan 8.250 nan 0.000 0.428 495 S N 0.709 116.357 115.700 -0.085 0.000 2.573 495 S HA 0.109 4.576 4.470 -0.006 0.000 0.277 495 S C 0.868 175.398 174.600 -0.116 0.000 1.346 495 S CA 1.285 59.432 58.200 -0.088 0.000 1.034 495 S CB 0.276 63.471 63.200 -0.008 0.000 0.879 495 S HN 0.874 nan 8.310 nan 0.000 0.528 496 T N 1.210 115.700 114.554 -0.107 0.000 13.947 496 T HA -0.268 4.078 4.350 -0.006 0.000 0.419 496 T C 0.953 175.578 174.700 -0.126 0.000 1.445 496 T CA 1.008 63.052 62.100 -0.094 0.000 2.345 496 T CB -1.952 66.873 68.868 -0.072 0.000 2.764 496 T HN 0.623 nan 8.240 nan 0.000 0.365 497 E N 2.289 122.394 120.200 -0.158 0.000 2.140 497 E HA 0.293 4.640 4.350 -0.006 0.000 0.191 497 E C 0.721 177.187 176.600 -0.223 0.000 0.973 497 E CA 0.512 56.825 56.400 -0.146 0.000 0.829 497 E CB -0.103 29.536 29.700 -0.102 0.000 0.781 497 E HN 0.833 nan 8.360 nan 0.000 0.466 498 Q N 0.785 120.304 119.800 -0.469 0.000 2.460 498 Q HA -0.182 4.154 4.340 -0.006 0.000 0.311 498 Q C -1.010 174.803 176.000 -0.311 0.000 1.396 498 Q CA 0.413 55.714 55.803 -0.838 0.000 0.838 498 Q CB -1.447 27.000 28.738 -0.484 0.000 1.140 498 Q HN 0.204 nan 8.270 nan 0.000 0.415 499 K N 0.995 121.298 120.400 -0.163 0.000 2.270 499 K HA 0.430 4.747 4.320 -0.006 0.000 0.276 499 K C -0.228 176.647 176.600 0.459 0.000 1.023 499 K CA -0.098 56.260 56.287 0.119 0.000 0.955 499 K CB 0.482 33.039 32.500 0.095 0.000 0.975 499 K HN 0.265 nan 8.250 nan 0.000 0.471 500 Y N -0.428 120.067 120.300 0.325 0.000 2.588 500 Y HA 0.622 5.168 4.550 -0.007 0.000 0.343 500 Y C -1.634 174.420 175.900 0.258 0.000 1.065 500 Y CA -1.684 56.701 58.100 0.475 0.000 1.038 500 Y CB 0.856 39.640 38.460 0.539 0.000 1.297 500 Y HN 0.356 nan 8.280 nan 0.000 0.467 501 L N 2.951 124.304 121.223 0.217 0.000 2.322 501 L HA 0.716 5.053 4.340 -0.006 0.000 0.281 501 L C -0.131 176.768 176.870 0.049 0.000 1.014 501 L CA -0.208 54.520 54.840 -0.187 0.000 0.815 501 L CB 1.865 43.365 42.059 -0.932 0.000 1.247 501 L HN 0.973 nan 8.230 nan 0.000 0.421 502 T N 3.109 117.690 114.554 0.045 0.000 2.882 502 T HA 0.608 4.955 4.350 -0.006 0.000 0.287 502 T C -0.283 174.426 174.700 0.014 0.000 0.992 502 T CA -0.650 61.553 62.100 0.172 0.000 1.076 502 T CB 0.777 69.760 68.868 0.191 0.000 0.961 502 T HN 0.524 nan 8.240 nan 0.000 0.490 503 L N 3.826 125.051 121.223 0.004 0.000 2.342 503 L HA 0.563 4.899 4.340 -0.006 0.000 0.276 503 L C -0.423 176.289 176.870 -0.263 0.000 0.997 503 L CA -0.817 53.962 54.840 -0.101 0.000 0.838 503 L CB 0.900 42.959 42.059 0.000 0.000 1.224 503 L HN 0.964 nan 8.230 nan 0.000 0.416 504 N N -0.750 117.814 118.700 -0.227 0.000 2.934 504 N HA 0.340 5.077 4.740 -0.006 0.000 0.253 504 N C 0.388 175.759 175.510 -0.232 0.000 1.466 504 N CA -0.312 52.586 53.050 -0.254 0.000 0.858 504 N CB 0.962 39.360 38.487 -0.148 0.000 1.459 504 N HN 0.255 nan 8.380 nan 0.000 0.532 505 T N -3.097 111.315 114.554 -0.238 0.000 2.978 505 T HA 0.062 4.409 4.350 -0.006 0.000 0.262 505 T C 0.588 175.220 174.700 -0.112 0.000 1.063 505 T CA 1.193 63.159 62.100 -0.223 0.000 1.140 505 T CB -0.345 68.363 68.868 -0.266 0.000 0.886 505 T HN 0.564 nan 8.240 nan 0.000 0.470 506 E N 2.835 122.991 120.200 -0.073 0.000 2.040 506 E HA 0.181 4.528 4.350 -0.006 0.000 0.205 506 E C 0.896 177.471 176.600 -0.042 0.000 0.936 506 E CA 0.618 56.991 56.400 -0.045 0.000 0.900 506 E CB -0.222 29.464 29.700 -0.023 0.000 0.889 506 E HN 0.542 nan 8.360 nan 0.000 0.503 507 S N 0.828 116.508 115.700 -0.032 0.000 2.433 507 S HA 0.411 4.878 4.470 -0.006 0.000 0.310 507 S C -0.127 174.453 174.600 -0.032 0.000 1.097 507 S CA -0.829 57.356 58.200 -0.026 0.000 1.103 507 S CB 0.908 64.100 63.200 -0.014 0.000 0.992 507 S HN 0.296 nan 8.310 nan 0.000 0.469 508 T N 1.465 115.997 114.554 -0.038 0.000 2.817 508 T HA 0.587 4.934 4.350 -0.006 0.000 0.293 508 T C 0.007 174.683 174.700 -0.040 0.000 0.964 508 T CA -0.946 61.127 62.100 -0.046 0.000 1.085 508 T CB 0.424 69.254 68.868 -0.064 0.000 0.921 508 T HN 0.898 nan 8.240 nan 0.000 0.502 509 R N 2.485 122.959 120.500 -0.044 0.000 2.888 509 R HA 0.549 4.886 4.340 -0.006 0.000 0.266 509 R C -1.026 175.211 176.300 -0.105 0.000 1.020 509 R CA -1.106 54.960 56.100 -0.057 0.000 0.963 509 R CB 0.908 31.184 30.300 -0.041 0.000 1.197 509 R HN 0.473 nan 8.270 nan 0.000 0.481 510 I N 2.969 123.481 120.570 -0.097 0.000 2.325 510 I HA 0.299 4.465 4.170 -0.006 0.000 0.291 510 I C 0.617 176.606 176.117 -0.214 0.000 1.019 510 I CA -0.399 60.822 61.300 -0.132 0.000 1.302 510 I CB 0.710 38.686 38.000 -0.039 0.000 1.401 510 I HN 0.593 nan 8.210 nan 0.000 0.485 511 M N 5.016 124.338 119.600 -0.462 0.000 2.788 511 M HA 0.571 5.048 4.480 -0.006 0.000 0.291 511 M C -0.125 175.933 176.300 -0.403 0.000 1.213 511 M CA -0.679 54.334 55.300 -0.478 0.000 0.768 511 M CB 2.210 34.416 32.600 -0.657 0.000 1.766 511 M HN 0.549 nan 8.290 nan 0.000 0.460 512 T N -2.187 112.308 114.554 -0.098 0.000 2.912 512 T HA 0.535 4.882 4.350 -0.006 0.000 0.299 512 T C -0.654 174.200 174.700 0.256 0.000 1.052 512 T CA -0.890 61.273 62.100 0.104 0.000 0.996 512 T CB 1.892 70.769 68.868 0.016 0.000 1.070 512 T HN 0.674 nan 8.240 nan 0.000 0.465 513 K N 0.634 121.160 120.400 0.211 0.000 3.244 513 K HA -0.146 4.171 4.320 -0.006 0.000 0.270 513 K C -0.088 176.553 176.600 0.068 0.000 1.016 513 K CA -0.103 56.243 56.287 0.098 0.000 0.754 513 K CB -1.622 30.906 32.500 0.048 0.000 1.326 513 K HN 0.656 nan 8.250 nan 0.000 0.465 514 L N 1.632 122.808 121.223 -0.078 0.000 2.615 514 L HA -0.083 4.253 4.340 -0.006 0.000 0.284 514 L C 0.640 177.424 176.870 -0.143 0.000 1.237 514 L CA 0.892 55.534 54.840 -0.330 0.000 0.905 514 L CB 0.111 41.654 42.059 -0.860 0.000 1.149 514 L HN 0.432 nan 8.230 nan 0.000 0.499 515 R N 2.878 123.335 120.500 -0.071 0.000 3.301 515 R HA -0.291 4.046 4.340 -0.006 0.000 0.249 515 R C 1.183 177.518 176.300 0.058 0.000 0.964 515 R CA 0.707 56.825 56.100 0.030 0.000 0.653 515 R CB -2.368 27.985 30.300 0.088 0.000 1.043 515 R HN 0.871 nan 8.270 nan 0.000 0.454 516 A N 0.750 123.593 122.820 0.038 0.000 1.865 516 A HA -0.246 4.071 4.320 -0.006 0.000 0.217 516 A C 2.154 179.773 177.584 0.057 0.000 1.191 516 A CA 1.642 53.705 52.037 0.044 0.000 0.623 516 A CB -0.231 18.789 19.000 0.033 0.000 0.826 516 A HN 0.571 nan 8.150 nan 0.000 0.444 517 Q N -1.103 118.720 119.800 0.038 0.000 2.050 517 Q HA -0.267 4.069 4.340 -0.006 0.000 0.202 517 Q C 2.388 178.412 176.000 0.039 0.000 0.980 517 Q CA 1.930 57.746 55.803 0.021 0.000 0.840 517 Q CB -0.207 28.516 28.738 -0.025 0.000 0.898 517 Q HN 0.761 nan 8.270 nan 0.000 0.424 518 Q N -0.388 119.450 119.800 0.064 0.000 2.096 518 Q HA -0.168 4.169 4.340 -0.006 0.000 0.204 518 Q C 2.128 178.348 176.000 0.366 0.000 0.982 518 Q CA 1.744 57.656 55.803 0.181 0.000 0.850 518 Q CB -0.332 28.605 28.738 0.332 0.000 0.901 518 Q HN 0.392 nan 8.270 nan 0.000 0.422 519 c N -0.181 118.602 118.600 0.305 0.000 2.468 519 c HA 0.055 4.622 4.570 -0.006 0.000 0.277 519 c C 2.366 176.594 174.090 0.231 0.000 1.400 519 c CA -0.049 56.479 56.329 0.332 0.000 1.770 519 c CB -0.693 41.951 42.510 0.223 0.000 1.905 519 c HN 0.433 nan 8.230 nan 0.000 0.519 520 R N 0.167 120.760 120.500 0.155 0.000 2.081 520 R HA -0.134 4.202 4.340 -0.006 0.000 0.235 520 R C 2.059 178.418 176.300 0.099 0.000 1.131 520 R CA 1.691 57.856 56.100 0.109 0.000 0.960 520 R CB -0.510 29.837 30.300 0.079 0.000 0.856 520 R HN 0.588 nan 8.270 nan 0.000 0.436 521 F N -0.118 119.775 119.950 -0.094 0.000 2.075 521 F HA -0.230 4.293 4.527 -0.006 0.000 0.297 521 F C 1.609 177.313 175.800 -0.161 0.000 1.113 521 F CA 1.529 59.381 58.000 -0.246 0.000 1.218 521 F CB -0.396 38.251 39.000 -0.589 0.000 0.984 521 F HN 0.015 nan 8.300 nan 0.000 0.472 522 W N 0.222 121.551 121.300 0.049 0.000 2.381 522 W HA -0.121 4.535 4.660 -0.007 0.000 0.301 522 W C 2.571 179.085 176.519 -0.009 0.000 1.205 522 W CA 1.737 59.063 57.345 -0.031 0.000 1.285 522 W CB -0.863 28.704 29.460 0.180 0.000 1.133 522 W HN -0.148 nan 8.180 nan 0.000 0.521 523 T N -1.390 113.304 114.554 0.234 0.000 3.009 523 T HA -0.043 4.303 4.350 -0.006 0.000 0.258 523 T C 1.702 176.459 174.700 0.095 0.000 1.063 523 T CA 1.486 63.686 62.100 0.167 0.000 1.139 523 T CB -0.148 68.812 68.868 0.154 0.000 0.890 523 T HN -0.043 nan 8.240 nan 0.000 0.471 524 S N 0.529 116.271 115.700 0.071 0.000 2.510 524 S HA 0.245 4.711 4.470 -0.006 0.000 0.230 524 S C 1.434 176.076 174.600 0.071 0.000 1.066 524 S CA -0.130 58.114 58.200 0.072 0.000 0.941 524 S CB -0.207 63.046 63.200 0.088 0.000 0.829 524 S HN 0.421 nan 8.310 nan 0.000 0.530 525 F N 1.961 121.834 119.950 -0.128 0.000 2.104 525 F HA 0.239 4.762 4.527 -0.006 0.000 0.288 525 F C 1.816 177.485 175.800 -0.219 0.000 1.107 525 F CA 0.330 58.227 58.000 -0.171 0.000 1.208 525 F CB -0.984 37.885 39.000 -0.219 0.000 1.033 525 F HN 0.173 nan 8.300 nan 0.000 0.478 526 F N 2.132 121.354 119.950 -1.213 0.000 2.141 526 F HA -0.157 4.366 4.527 -0.006 0.000 0.300 526 F C -0.923 174.529 175.800 -0.579 0.000 1.079 526 F CA 1.852 59.168 58.000 -1.139 0.000 1.264 526 F CB -1.765 36.700 39.000 -0.893 0.000 1.011 526 F HN 0.023 nan 8.300 nan 0.000 0.487 527 P HA -0.127 nan 4.420 nan 0.000 0.230 527 P C 0.997 178.137 177.300 -0.266 0.000 1.158 527 P CA 1.480 64.475 63.100 -0.174 0.000 0.769 527 P CB -0.095 31.595 31.700 -0.017 0.000 0.807 528 K N -0.232 119.951 120.400 -0.361 0.000 2.031 528 K HA -0.011 4.306 4.320 -0.006 0.000 0.205 528 K C 1.293 177.727 176.600 -0.276 0.000 1.049 528 K CA 0.680 56.820 56.287 -0.246 0.000 0.939 528 K CB -0.860 31.551 32.500 -0.149 0.000 0.717 528 K HN 0.100 nan 8.250 nan 0.000 0.438 529 V N 0.000 119.622 119.914 -0.487 0.000 2.409 529 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 529 V CA 0.000 62.102 62.300 -0.330 0.000 1.235 529 V CB 0.000 31.529 31.823 -0.491 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556