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 1p0i_1_A DATA FIRST_RESID 4 DATA SEQUENCE IIIATKNGKV RGMQLTVFGG TVTAFLGIPY AQPPLGRLRF KKPQSLTKWS DATA SEQUENCE DIWNATKYAN ScCQNIDQSF PGFHGSEMWN PNTDLSEDcL YLNVWIPAPK DATA SEQUENCE PKNATVLIWI YGGGFQTGTS SLHVYDGKFL ARVERVIVVS MNYRVGALGF DATA SEQUENCE LALPGNPEAP GNMGLFDQQL ALQWVQKNIA AFGGNPKSVT LFGESAGAAS DATA SEQUENCE VSLHLLSPGS HSLFTRAILQ SGSFNAPWAV TSLYEARNRT LNLAKLTGcS DATA SEQUENCE RENETEIIKc LRNKDPQEIL LNEAFVVPYG TPLSVNFGPT VDGDFLTDMP DATA SEQUENCE DILLELGQFK KTQILVGVNK DEGTAFLVYG APGFSKDNNS IITRKEFQEG DATA SEQUENCE LKIFFPGVSE FGKESILFHY TDWVXXQRPE NYREALGDVV GDYNFIcPAL DATA SEQUENCE EFTKKFSEWG NNAFFYYFEH RSSKLPWPEW MGVMHGYEIE FVFGLPLERR DATA SEQUENCE DXYTKAEEIL SRSIVKRWAN FAKYGNPQET QNQSTSWPVF KSTEQKYLTL DATA SEQUENCE NTESTRIMTK LRAQQcRFWT SFFPKV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.191 176.117 0.123 0.000 1.063 4 I CA 0.000 61.334 61.300 0.057 0.000 1.566 4 I CB 0.000 38.018 38.000 0.029 0.000 1.214 5 I N 5.609 126.259 120.570 0.133 0.000 2.433 5 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 5 I C -0.642 175.540 176.117 0.108 0.000 1.001 5 I CA -0.811 60.589 61.300 0.167 0.000 1.119 5 I CB 1.831 39.901 38.000 0.117 0.000 1.289 5 I HN 0.257 nan 8.210 nan 0.000 0.438 6 I N 4.677 125.298 120.570 0.085 0.000 2.474 6 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 6 I C 0.257 176.293 176.117 -0.136 0.000 1.005 6 I CA -0.604 60.582 61.300 -0.191 0.000 1.113 6 I CB 1.944 39.497 38.000 -0.745 0.000 1.289 6 I HN 0.573 nan 8.210 nan 0.000 0.436 7 A N 4.998 127.725 122.820 -0.155 0.000 2.276 7 A HA 0.606 4.926 4.320 -0.000 0.000 0.300 7 A C 0.406 177.903 177.584 -0.145 0.000 1.235 7 A CA -0.293 51.684 52.037 -0.100 0.000 0.867 7 A CB 0.194 19.143 19.000 -0.085 0.000 1.137 7 A HN 0.800 nan 8.150 nan 0.000 0.527 8 T N -0.080 114.417 114.554 -0.095 0.000 2.937 8 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 8 T C 0.907 175.505 174.700 -0.171 0.000 1.012 8 T CA -0.764 61.275 62.100 -0.102 0.000 0.997 8 T CB 0.926 69.838 68.868 0.073 0.000 1.136 8 T HN 0.408 nan 8.240 nan 0.000 0.551 9 K N 1.006 121.291 120.400 -0.191 0.000 2.113 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 9 K C 1.228 177.693 176.600 -0.225 0.000 1.047 9 K CA 1.654 57.830 56.287 -0.185 0.000 0.928 9 K CB -0.642 31.755 32.500 -0.171 0.000 0.716 9 K HN 0.665 nan 8.250 nan 0.000 0.446 10 N N -0.566 117.950 118.700 -0.307 0.000 2.230 10 N HA 0.156 4.896 4.740 -0.000 0.000 0.202 10 N C 0.204 175.036 175.510 -1.130 0.000 1.119 10 N CA 0.382 53.119 53.050 -0.521 0.000 0.851 10 N CB 1.425 39.680 38.487 -0.387 0.000 0.990 10 N HN 0.237 nan 8.380 nan 0.000 0.497 11 G N -0.287 107.984 108.800 -0.881 0.000 2.361 11 G HA2 0.005 3.965 3.960 -0.000 0.000 0.305 11 G HA3 0.005 3.965 3.960 -0.000 0.000 0.305 11 G C -1.643 173.122 174.900 -0.225 0.000 1.367 11 G CA -1.073 43.456 45.100 -0.951 0.000 0.951 11 G HN -0.033 nan 8.290 nan 0.000 0.615 12 K N -0.538 119.951 120.400 0.147 0.000 2.185 12 K HA 0.620 4.940 4.320 -0.000 0.000 0.271 12 K C 0.188 177.147 176.600 0.597 0.000 1.013 12 K CA -0.459 56.015 56.287 0.312 0.000 0.943 12 K CB 1.863 34.506 32.500 0.238 0.000 0.998 12 K HN 1.095 nan 8.250 nan 0.000 0.468 13 V N -0.419 119.785 119.914 0.483 0.000 2.789 13 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 13 V C -0.866 175.540 176.094 0.520 0.000 1.073 13 V CA -1.164 61.488 62.300 0.586 0.000 0.921 13 V CB 1.802 34.018 31.823 0.655 0.000 1.009 13 V HN 0.832 nan 8.190 nan 0.000 0.426 14 R N 2.296 123.052 120.500 0.428 0.000 2.514 14 R HA 0.798 5.138 4.340 -0.000 0.000 0.301 14 R C 0.202 176.542 176.300 0.067 0.000 0.962 14 R CA 0.175 56.423 56.100 0.247 0.000 0.882 14 R CB 1.840 32.217 30.300 0.129 0.000 1.143 14 R HN 1.165 nan 8.270 nan 0.000 0.452 15 G N 2.937 111.549 108.800 -0.312 0.000 2.828 15 G HA2 0.558 4.518 3.960 -0.000 0.000 0.244 15 G HA3 0.558 4.518 3.960 -0.000 0.000 0.244 15 G C -0.642 174.008 174.900 -0.417 0.000 1.365 15 G CA -0.822 43.805 45.100 -0.788 0.000 1.041 15 G HN 0.648 nan 8.290 nan 0.000 0.560 16 M N -1.305 118.046 119.600 -0.414 0.000 2.484 16 M HA 0.542 5.022 4.480 -0.000 0.000 0.289 16 M C -1.618 174.570 176.300 -0.186 0.000 1.206 16 M CA -1.004 54.157 55.300 -0.232 0.000 0.892 16 M CB 2.515 35.001 32.600 -0.189 0.000 1.712 16 M HN 0.222 nan 8.290 nan 0.000 0.462 17 Q N 3.071 122.803 119.800 -0.114 0.000 2.256 17 Q HA 0.677 5.017 4.340 -0.000 0.000 0.254 17 Q C -1.230 174.736 176.000 -0.057 0.000 0.916 17 Q CA -0.155 55.606 55.803 -0.070 0.000 0.932 17 Q CB 2.069 30.781 28.738 -0.043 0.000 1.207 17 Q HN 0.776 nan 8.270 nan 0.000 0.426 18 L N 1.158 122.356 121.223 -0.041 0.000 2.362 18 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 18 L C 0.018 176.862 176.870 -0.043 0.000 1.002 18 L CA -0.825 53.989 54.840 -0.044 0.000 0.818 18 L CB 2.075 44.108 42.059 -0.043 0.000 1.298 18 L HN 0.393 nan 8.230 nan 0.000 0.420 19 T N 2.185 116.713 114.554 -0.043 0.000 2.771 19 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 19 T C -0.290 174.368 174.700 -0.070 0.000 0.954 19 T CA -0.354 61.728 62.100 -0.031 0.000 1.045 19 T CB 1.302 70.168 68.868 -0.005 0.000 0.917 19 T HN 0.266 nan 8.240 nan 0.000 0.484 20 V N 4.312 124.173 119.914 -0.088 0.000 2.612 20 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 20 V C -0.245 175.809 176.094 -0.067 0.000 1.059 20 V CA -1.164 60.997 62.300 -0.231 0.000 0.886 20 V CB 0.735 32.306 31.823 -0.419 0.000 1.007 20 V HN 1.088 nan 8.190 nan 0.000 0.426 21 F N 3.267 123.265 119.950 0.081 0.000 2.866 21 F HA -0.246 4.281 4.527 -0.000 0.000 0.254 21 F C 1.665 177.492 175.800 0.045 0.000 1.009 21 F CA 0.593 58.633 58.000 0.067 0.000 0.907 21 F CB -0.901 38.144 39.000 0.076 0.000 0.859 21 F HN 1.058 nan 8.300 nan 0.000 0.842 22 G N 0.113 109.032 108.800 0.199 0.000 2.212 22 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.267 22 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.267 22 G C 0.541 175.499 174.900 0.097 0.000 1.002 22 G CA 0.438 45.610 45.100 0.120 0.000 0.729 22 G HN 1.382 nan 8.290 nan 0.000 0.517 23 G N -2.443 106.412 108.800 0.093 0.000 3.222 23 G HA2 0.822 4.782 3.960 -0.000 0.000 0.263 23 G HA3 0.822 4.782 3.960 -0.000 0.000 0.263 23 G C -0.849 174.070 174.900 0.033 0.000 1.312 23 G CA 0.337 45.477 45.100 0.066 0.000 0.934 23 G HN 0.712 nan 8.290 nan 0.000 0.577 24 T N -0.626 113.945 114.554 0.027 0.000 2.912 24 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 24 T C -1.152 173.560 174.700 0.021 0.000 1.052 24 T CA -0.266 61.841 62.100 0.013 0.000 0.996 24 T CB 2.022 70.903 68.868 0.021 0.000 1.070 24 T HN 0.427 nan 8.240 nan 0.000 0.465 25 V N 2.269 122.191 119.914 0.014 0.000 2.656 25 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 25 V C -0.142 175.993 176.094 0.068 0.000 1.051 25 V CA -0.778 61.557 62.300 0.059 0.000 0.893 25 V CB 2.415 34.269 31.823 0.052 0.000 0.999 25 V HN 1.006 nan 8.190 nan 0.000 0.426 26 T N 4.045 118.666 114.554 0.111 0.000 2.767 26 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 26 T C -0.032 174.704 174.700 0.059 0.000 0.973 26 T CA -0.198 61.930 62.100 0.047 0.000 0.996 26 T CB 1.328 70.267 68.868 0.119 0.000 0.927 26 T HN 0.933 nan 8.240 nan 0.000 0.456 27 A N 3.060 125.784 122.820 -0.160 0.000 2.342 27 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 27 A C -1.100 176.215 177.584 -0.448 0.000 1.125 27 A CA -0.707 51.162 52.037 -0.279 0.000 0.785 27 A CB 0.613 19.395 19.000 -0.365 0.000 1.221 27 A HN 0.729 nan 8.150 nan 0.000 0.463 28 F N 2.471 122.257 119.950 -0.273 0.000 2.434 28 F HA 0.420 4.947 4.527 -0.000 0.000 0.367 28 F C -0.258 175.362 175.800 -0.301 0.000 1.093 28 F CA -0.392 57.523 58.000 -0.142 0.000 1.085 28 F CB 1.273 40.300 39.000 0.045 0.000 1.322 28 F HN 0.333 nan 8.300 nan 0.000 0.452 29 L N 2.674 123.783 121.223 -0.191 0.000 2.282 29 L HA 0.672 5.012 4.340 -0.000 0.000 0.288 29 L C 0.865 177.708 176.870 -0.045 0.000 1.033 29 L CA -0.798 53.888 54.840 -0.255 0.000 0.807 29 L CB 1.385 43.150 42.059 -0.490 0.000 1.209 29 L HN 0.857 nan 8.230 nan 0.000 0.423 30 G N 3.671 112.487 108.800 0.027 0.000 2.248 30 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 30 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 30 G C -0.209 174.807 174.900 0.194 0.000 1.085 30 G CA -0.546 44.622 45.100 0.113 0.000 0.845 30 G HN 0.504 nan 8.290 nan 0.000 0.494 31 I N 2.001 122.591 120.570 0.034 0.000 2.441 31 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 31 I C -1.334 174.649 176.117 -0.224 0.000 1.049 31 I CA -2.174 59.001 61.300 -0.208 0.000 1.381 31 I CB 1.201 39.045 38.000 -0.260 0.000 1.409 31 I HN 0.013 nan 8.210 nan 0.000 0.523 32 P HA 0.058 nan 4.420 nan 0.000 0.278 32 P C -0.842 176.254 177.300 -0.339 0.000 1.238 32 P CA 0.100 62.832 63.100 -0.615 0.000 0.794 32 P CB 0.623 31.835 31.700 -0.813 0.000 0.955 33 Y N 0.529 120.584 120.300 -0.408 0.000 2.563 33 Y HA 0.756 5.306 4.550 -0.000 0.000 0.250 33 Y C -0.122 175.727 175.900 -0.084 0.000 1.126 33 Y CA -0.694 57.272 58.100 -0.223 0.000 1.231 33 Y CB 0.189 38.462 38.460 -0.311 0.000 1.288 33 Y HN 0.509 nan 8.280 nan 0.000 0.537 34 A N 0.364 122.914 122.820 -0.450 0.000 2.599 34 A HA 0.424 4.743 4.320 -0.000 0.000 0.290 34 A C -1.452 175.965 177.584 -0.279 0.000 1.101 34 A CA -1.013 50.840 52.037 -0.308 0.000 0.674 34 A CB 1.053 19.810 19.000 -0.405 0.000 1.277 34 A HN 0.213 nan 8.150 nan 0.000 0.419 35 Q N 0.671 120.379 119.800 -0.153 0.000 2.311 35 Q HA 0.269 4.609 4.340 -0.000 0.000 0.272 35 Q C -2.205 173.707 176.000 -0.147 0.000 1.012 35 Q CA -1.467 54.272 55.803 -0.108 0.000 0.891 35 Q CB 0.295 29.002 28.738 -0.051 0.000 1.201 35 Q HN 0.332 nan 8.270 nan 0.000 0.391 36 P HA -0.063 nan 4.420 nan 0.000 0.260 36 P C -2.381 174.865 177.300 -0.090 0.000 1.172 36 P CA -0.533 62.502 63.100 -0.108 0.000 0.760 36 P CB 0.139 31.820 31.700 -0.032 0.000 0.773 37 P HA 0.108 nan 4.420 nan 0.000 0.220 37 P C -0.789 176.453 177.300 -0.097 0.000 1.806 37 P CA 0.311 63.353 63.100 -0.095 0.000 0.976 37 P CB 0.029 31.666 31.700 -0.105 0.000 1.952 38 L N 0.094 121.273 121.223 -0.073 0.000 2.334 38 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 38 L C 1.546 178.381 176.870 -0.058 0.000 1.018 38 L CA -0.344 54.454 54.840 -0.070 0.000 0.811 38 L CB 0.986 43.020 42.059 -0.043 0.000 1.271 38 L HN 0.324 nan 8.230 nan 0.000 0.443 39 G N 1.742 110.506 108.800 -0.059 0.000 2.565 39 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.295 39 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.295 39 G C 0.847 175.730 174.900 -0.029 0.000 1.165 39 G CA 0.717 45.796 45.100 -0.036 0.000 0.977 39 G HN 0.910 nan 8.290 nan 0.000 0.546 40 R N 0.955 121.448 120.500 -0.011 0.000 2.237 40 R HA 0.257 4.597 4.340 -0.000 0.000 0.219 40 R C 2.442 178.742 176.300 0.001 0.000 1.080 40 R CA 1.697 57.800 56.100 0.004 0.000 0.995 40 R CB -0.370 29.934 30.300 0.007 0.000 0.875 40 R HN 0.496 nan 8.270 nan 0.000 0.462 41 L N 0.991 122.201 121.223 -0.022 0.000 2.554 41 L HA 0.129 4.469 4.340 -0.000 0.000 0.226 41 L C 1.338 178.175 176.870 -0.056 0.000 1.137 41 L CA -0.135 54.687 54.840 -0.030 0.000 0.863 41 L CB -0.265 41.769 42.059 -0.040 0.000 0.985 41 L HN 0.172 nan 8.230 nan 0.000 0.451 42 R N 0.543 120.983 120.500 -0.101 0.000 2.522 42 R HA -0.057 4.283 4.340 -0.000 0.000 0.284 42 R C -0.010 176.204 176.300 -0.142 0.000 1.032 42 R CA 0.163 56.106 56.100 -0.262 0.000 1.049 42 R CB 0.206 30.245 30.300 -0.434 0.000 0.956 42 R HN 0.089 nan 8.270 nan 0.000 0.422 43 F N 0.046 119.968 119.950 -0.046 0.000 2.656 43 F HA -0.287 4.240 4.527 -0.000 0.000 0.381 43 F C 0.019 175.792 175.800 -0.044 0.000 0.603 43 F CA 1.026 58.996 58.000 -0.050 0.000 1.335 43 F CB -1.409 37.566 39.000 -0.042 0.000 1.836 43 F HN 0.594 nan 8.300 nan 0.000 0.290 44 K N 1.070 121.528 120.400 0.097 0.000 2.132 44 K HA 0.456 4.776 4.320 -0.000 0.000 0.241 44 K C 0.525 177.124 176.600 -0.001 0.000 1.000 44 K CA -1.042 55.269 56.287 0.040 0.000 0.911 44 K CB 1.126 33.634 32.500 0.014 0.000 1.093 44 K HN -0.053 nan 8.250 nan 0.000 0.460 45 K N 2.315 122.688 120.400 -0.044 0.000 2.380 45 K HA 0.070 4.390 4.320 -0.000 0.000 0.267 45 K C -2.152 174.419 176.600 -0.049 0.000 0.990 45 K CA -1.186 55.052 56.287 -0.081 0.000 0.946 45 K CB -0.085 32.258 32.500 -0.262 0.000 0.937 45 K HN 0.419 nan 8.250 nan 0.000 0.491 46 P HA -0.019 nan 4.420 nan 0.000 0.268 46 P C -0.757 176.531 177.300 -0.021 0.000 1.204 46 P CA 0.120 63.210 63.100 -0.018 0.000 0.768 46 P CB 0.765 32.483 31.700 0.029 0.000 0.842 47 Q N 0.957 120.737 119.800 -0.034 0.000 2.226 47 Q HA 0.273 4.613 4.340 -0.000 0.000 0.256 47 Q C 0.532 176.530 176.000 -0.004 0.000 0.962 47 Q CA -0.488 55.303 55.803 -0.019 0.000 0.887 47 Q CB 1.592 30.316 28.738 -0.023 0.000 1.282 47 Q HN 0.586 nan 8.270 nan 0.000 0.449 48 S N 0.764 116.474 115.700 0.017 0.000 2.573 48 S HA 0.176 4.646 4.470 -0.000 0.000 0.277 48 S C -0.010 174.612 174.600 0.036 0.000 1.346 48 S CA -0.624 57.600 58.200 0.040 0.000 1.034 48 S CB 0.357 63.581 63.200 0.041 0.000 0.879 48 S HN 0.461 nan 8.310 nan 0.000 0.528 49 L N 2.794 124.054 121.223 0.061 0.000 2.275 49 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 49 L C 0.164 177.094 176.870 0.101 0.000 1.046 49 L CA 0.181 55.068 54.840 0.079 0.000 0.805 49 L CB 1.059 43.181 42.059 0.105 0.000 1.193 49 L HN 0.898 nan 8.230 nan 0.000 0.426 50 T N 5.053 119.671 114.554 0.107 0.000 2.901 50 T HA 0.201 4.551 4.350 -0.000 0.000 0.301 50 T C 0.043 174.833 174.700 0.150 0.000 1.012 50 T CA -0.426 61.736 62.100 0.102 0.000 1.135 50 T CB 0.258 69.183 68.868 0.095 0.000 0.936 50 T HN 0.681 nan 8.240 nan 0.000 0.539 51 K N 1.814 122.250 120.400 0.060 0.000 2.402 51 K HA 0.214 4.534 4.320 -0.000 0.000 0.265 51 K C -0.354 176.336 176.600 0.150 0.000 0.978 51 K CA -0.348 55.921 56.287 -0.030 0.000 0.913 51 K CB 0.356 32.790 32.500 -0.111 0.000 0.954 51 K HN 0.728 nan 8.250 nan 0.000 0.511 52 W N -0.641 120.723 121.300 0.107 0.000 3.062 52 W HA 0.616 5.276 4.660 -0.000 0.000 0.336 52 W C -1.161 175.430 176.519 0.120 0.000 1.224 52 W CA -1.069 56.354 57.345 0.131 0.000 1.159 52 W CB 1.024 30.609 29.460 0.209 0.000 1.454 52 W HN 0.611 nan 8.180 nan 0.000 0.569 53 S N 0.720 116.677 115.700 0.428 0.000 2.751 53 S HA 0.741 5.211 4.470 -0.000 0.000 0.310 53 S C -0.847 174.019 174.600 0.443 0.000 1.128 53 S CA 0.387 58.770 58.200 0.304 0.000 0.931 53 S CB 0.975 64.269 63.200 0.156 0.000 1.177 53 S HN 0.884 nan 8.310 nan 0.000 0.530 54 D N -0.694 119.882 120.400 0.294 0.000 10.409 54 D HA -0.137 4.503 4.640 -0.000 0.000 0.354 54 D C -1.347 175.157 176.300 0.340 0.000 3.068 54 D CA 0.504 54.645 54.000 0.234 0.000 2.509 54 D CB -0.662 40.244 40.800 0.177 0.000 1.222 54 D HN 0.511 nan 8.370 nan 0.000 0.984 55 I N 1.204 121.919 120.570 0.240 0.000 2.339 55 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 55 I C 0.150 176.409 176.117 0.236 0.000 0.994 55 I CA -0.789 60.690 61.300 0.300 0.000 1.191 55 I CB 1.347 39.465 38.000 0.195 0.000 1.343 55 I HN 0.246 nan 8.210 nan 0.000 0.458 56 W N 7.150 128.545 121.300 0.158 0.000 2.304 56 W HA 0.201 4.861 4.660 -0.000 0.000 0.313 56 W C -0.633 175.903 176.519 0.029 0.000 1.323 56 W CA -0.321 56.971 57.345 -0.090 0.000 1.223 56 W CB 0.766 30.015 29.460 -0.352 0.000 1.237 56 W HN 0.473 nan 8.180 nan 0.000 0.535 57 N N 4.834 123.441 118.700 -0.154 0.000 2.406 57 N HA 0.262 5.002 4.740 -0.000 0.000 0.251 57 N C -0.227 175.374 175.510 0.153 0.000 1.069 57 N CA 0.009 53.060 53.050 0.003 0.000 0.947 57 N CB 1.543 39.950 38.487 -0.134 0.000 1.111 57 N HN 0.399 nan 8.380 nan 0.000 0.497 58 A N 1.708 124.700 122.820 0.286 0.000 3.175 58 A HA 0.257 4.577 4.320 -0.000 0.000 0.289 58 A C 0.937 178.532 177.584 0.018 0.000 1.429 58 A CA -0.529 51.660 52.037 0.253 0.000 1.155 58 A CB -0.587 18.633 19.000 0.366 0.000 1.169 58 A HN 0.563 nan 8.150 nan 0.000 0.574 59 T N -2.407 112.121 114.554 -0.043 0.000 3.084 59 T HA 0.335 4.685 4.350 -0.000 0.000 0.270 59 T C 0.191 174.798 174.700 -0.154 0.000 1.008 59 T CA -0.127 61.898 62.100 -0.125 0.000 0.900 59 T CB -0.464 68.339 68.868 -0.107 0.000 1.084 59 T HN 0.695 nan 8.240 nan 0.000 0.538 60 K N -0.033 120.281 120.400 -0.145 0.000 2.568 60 K HA 0.482 4.802 4.320 -0.000 0.000 0.273 60 K C -1.707 174.826 176.600 -0.113 0.000 0.951 60 K CA -1.112 55.081 56.287 -0.156 0.000 0.854 60 K CB 0.784 33.233 32.500 -0.084 0.000 1.424 60 K HN -0.086 nan 8.250 nan 0.000 0.427 61 Y N 1.194 121.466 120.300 -0.046 0.000 2.597 61 Y HA 0.206 4.756 4.550 -0.000 0.000 0.336 61 Y C 1.115 176.964 175.900 -0.085 0.000 1.216 61 Y CA 0.660 58.736 58.100 -0.040 0.000 1.463 61 Y CB 0.626 39.084 38.460 -0.004 0.000 1.303 61 Y HN 0.792 nan 8.280 nan 0.000 0.576 62 A N 3.113 125.967 122.820 0.056 0.000 2.250 62 A HA 0.306 4.626 4.320 -0.000 0.000 0.283 62 A C 0.138 177.674 177.584 -0.081 0.000 1.206 62 A CA -0.916 51.008 52.037 -0.188 0.000 0.840 62 A CB 0.113 18.733 19.000 -0.634 0.000 1.220 62 A HN 0.799 nan 8.150 nan 0.000 0.505 63 N N 0.417 119.044 118.700 -0.122 0.000 2.416 63 N HA 0.146 4.886 4.740 -0.000 0.000 0.246 63 N C -0.149 175.384 175.510 0.038 0.000 1.260 63 N CA 0.340 53.377 53.050 -0.022 0.000 0.897 63 N CB 0.387 38.877 38.487 0.006 0.000 1.110 63 N HN 0.494 nan 8.380 nan 0.000 0.439 64 S N 0.438 116.146 115.700 0.013 0.000 2.616 64 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 64 S C 0.377 174.991 174.600 0.022 0.000 1.234 64 S CA -0.761 57.442 58.200 0.006 0.000 1.028 64 S CB 0.873 64.041 63.200 -0.052 0.000 0.988 64 S HN 0.493 nan 8.310 nan 0.000 0.522 65 c N 1.694 120.310 118.600 0.027 0.000 2.700 65 c HA 0.220 4.790 4.570 -0.000 0.000 0.397 65 c C 1.185 175.280 174.090 0.009 0.000 1.301 65 c CA -1.008 55.338 56.329 0.028 0.000 2.219 65 c CB -0.790 41.743 42.510 0.039 0.000 2.699 65 c HN 0.829 nan 8.230 nan 0.000 0.669 66 C N 3.186 122.490 119.300 0.006 0.000 2.657 66 C HA 0.438 4.898 4.460 -0.000 0.000 0.420 66 C C 0.283 175.284 174.990 0.019 0.000 1.323 66 C CA 0.168 59.189 59.018 0.004 0.000 1.894 66 C CB -1.494 26.241 27.740 -0.008 0.000 2.681 66 C HN 0.973 nan 8.230 nan 0.000 0.613 67 Q N 2.010 121.822 119.800 0.021 0.000 2.666 67 Q HA 0.292 4.632 4.340 -0.000 0.000 0.276 67 Q C -1.681 174.339 176.000 0.032 0.000 0.952 67 Q CA -0.779 55.045 55.803 0.036 0.000 0.850 67 Q CB 0.644 29.401 28.738 0.030 0.000 1.512 67 Q HN 0.662 nan 8.270 nan 0.000 0.395 68 N N 0.725 119.450 118.700 0.042 0.000 2.482 68 N HA 0.401 5.141 4.740 -0.000 0.000 0.260 68 N C -0.753 174.778 175.510 0.036 0.000 1.236 68 N CA 0.152 53.224 53.050 0.037 0.000 0.938 68 N CB 0.593 39.102 38.487 0.036 0.000 1.128 68 N HN 0.415 nan 8.380 nan 0.000 0.448 69 I N 0.316 120.909 120.570 0.039 0.000 2.648 69 I HA 0.069 4.239 4.170 -0.000 0.000 0.304 69 I C 0.304 176.462 176.117 0.070 0.000 1.009 69 I CA -0.691 60.638 61.300 0.049 0.000 1.114 69 I CB 1.242 39.267 38.000 0.042 0.000 1.293 69 I HN 0.328 nan 8.210 nan 0.000 0.449 70 D N 3.894 124.356 120.400 0.103 0.000 2.344 70 D HA 0.111 4.751 4.640 -0.000 0.000 0.253 70 D C -0.098 176.293 176.300 0.152 0.000 1.255 70 D CA 0.225 54.321 54.000 0.160 0.000 0.894 70 D CB 0.667 41.613 40.800 0.244 0.000 1.067 70 D HN 0.469 nan 8.370 nan 0.000 0.492 71 Q N 1.822 121.682 119.800 0.100 0.000 2.188 71 Q HA 0.144 4.484 4.340 -0.000 0.000 0.212 71 Q C 1.326 177.312 176.000 -0.023 0.000 0.846 71 Q CA -0.242 55.594 55.803 0.055 0.000 0.989 71 Q CB 0.613 29.371 28.738 0.033 0.000 1.114 71 Q HN 0.304 nan 8.270 nan 0.000 0.488 72 S N 0.341 115.992 115.700 -0.081 0.000 2.423 72 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 72 S C 0.111 174.209 174.600 -0.836 0.000 1.014 72 S CA 0.937 58.832 58.200 -0.508 0.000 0.965 72 S CB 0.117 62.864 63.200 -0.755 0.000 0.785 72 S HN 0.328 nan 8.310 nan 0.000 0.495 73 F N 0.909 120.928 119.950 0.115 0.000 2.593 73 F HA 0.388 4.915 4.527 -0.000 0.000 0.336 73 F C -2.934 172.933 175.800 0.112 0.000 1.491 73 F CA -2.962 55.089 58.000 0.085 0.000 1.114 73 F CB 0.147 39.216 39.000 0.115 0.000 1.468 73 F HN -0.167 nan 8.300 nan 0.000 0.579 74 P HA 0.129 nan 4.420 nan 0.000 0.261 74 P C 1.061 178.445 177.300 0.140 0.000 1.173 74 P CA 1.328 64.503 63.100 0.125 0.000 0.760 74 P CB 0.680 32.421 31.700 0.069 0.000 0.783 75 G N 1.879 110.748 108.800 0.115 0.000 2.184 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 75 G C -0.113 174.871 174.900 0.141 0.000 0.975 75 G CA -0.290 44.868 45.100 0.096 0.000 0.642 75 G HN 0.547 nan 8.290 nan 0.000 0.536 76 F N 1.578 121.527 119.950 -0.003 0.000 2.391 76 F HA 0.696 5.223 4.527 -0.000 0.000 0.359 76 F C 1.249 176.985 175.800 -0.107 0.000 1.122 76 F CA -1.171 56.773 58.000 -0.092 0.000 1.120 76 F CB 1.018 39.919 39.000 -0.166 0.000 1.142 76 F HN 0.124 nan 8.300 nan 0.000 0.483 77 H N 4.151 122.796 119.070 -0.707 0.000 2.387 77 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 77 H C 2.144 176.937 175.328 -0.892 0.000 1.099 77 H CA 2.002 57.644 56.048 -0.677 0.000 1.315 77 H CB -0.251 29.191 29.762 -0.534 0.000 1.380 77 H HN 0.809 nan 8.280 nan 0.000 0.513 78 G N -1.008 106.637 108.800 -1.923 0.000 2.469 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 78 G C 1.907 176.656 174.900 -0.250 0.000 1.150 78 G CA 1.542 45.759 45.100 -1.470 0.000 0.763 78 G HN 0.599 nan 8.290 nan 0.000 0.561 79 S N -0.203 115.411 115.700 -0.144 0.000 2.468 79 S HA 0.124 4.594 4.470 -0.000 0.000 0.226 79 S C 1.872 176.607 174.600 0.224 0.000 1.051 79 S CA 0.841 59.328 58.200 0.479 0.000 0.943 79 S CB -0.096 63.563 63.200 0.764 0.000 0.810 79 S HN 0.477 nan 8.310 nan 0.000 0.509 80 E N 2.079 122.270 120.200 -0.015 0.000 2.268 80 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 80 E C 2.087 178.563 176.600 -0.206 0.000 0.995 80 E CA 1.278 57.648 56.400 -0.049 0.000 0.836 80 E CB -0.470 29.213 29.700 -0.029 0.000 0.763 80 E HN 0.823 nan 8.360 nan 0.000 0.491 81 M N -1.442 117.848 119.600 -0.516 0.000 2.446 81 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 81 M C 1.040 176.904 176.300 -0.727 0.000 1.066 81 M CA 1.483 56.338 55.300 -0.742 0.000 1.087 81 M CB -0.490 31.384 32.600 -1.211 0.000 1.406 81 M HN 0.056 nan 8.290 nan 0.000 0.459 82 W N 1.155 122.357 121.300 -0.162 0.000 3.077 82 W HA 0.252 4.912 4.660 -0.000 0.000 0.266 82 W C 0.376 176.822 176.519 -0.122 0.000 1.300 82 W CA -0.906 56.350 57.345 -0.148 0.000 1.586 82 W CB -0.201 29.212 29.460 -0.079 0.000 1.103 82 W HN 0.117 nan 8.180 nan 0.000 0.652 83 N N 1.649 120.377 118.700 0.047 0.000 2.503 83 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 83 N C -2.401 173.077 175.510 -0.053 0.000 1.214 83 N CA -1.414 51.646 53.050 0.018 0.000 0.959 83 N CB -0.234 38.268 38.487 0.025 0.000 1.142 83 N HN -0.324 nan 8.380 nan 0.000 0.455 84 P HA 0.031 nan 4.420 nan 0.000 0.264 84 P C 0.170 177.418 177.300 -0.088 0.000 1.183 84 P CA 0.105 63.152 63.100 -0.089 0.000 0.763 84 P CB 0.303 31.963 31.700 -0.066 0.000 0.807 85 N N -0.143 118.489 118.700 -0.114 0.000 2.291 85 N HA 0.122 4.862 4.740 -0.000 0.000 0.244 85 N C -0.622 174.844 175.510 -0.075 0.000 1.216 85 N CA -0.182 52.809 53.050 -0.098 0.000 0.879 85 N CB 0.284 38.695 38.487 -0.125 0.000 1.167 85 N HN 0.184 nan 8.380 nan 0.000 0.515 86 T N -0.025 114.488 114.554 -0.067 0.000 2.894 86 T HA 0.212 4.562 4.350 -0.000 0.000 0.309 86 T C -1.588 173.091 174.700 -0.034 0.000 1.208 86 T CA -0.561 61.515 62.100 -0.041 0.000 1.016 86 T CB 1.564 70.407 68.868 -0.042 0.000 1.192 86 T HN 0.045 nan 8.240 nan 0.000 0.491 87 D N 2.046 122.430 120.400 -0.026 0.000 2.548 87 D HA 0.139 4.779 4.640 -0.000 0.000 0.231 87 D C 0.202 176.493 176.300 -0.016 0.000 1.142 87 D CA 0.566 54.554 54.000 -0.021 0.000 0.866 87 D CB 0.401 41.188 40.800 -0.021 0.000 1.190 87 D HN 0.267 nan 8.370 nan 0.000 0.469 88 L N 1.711 122.927 121.223 -0.012 0.000 2.395 88 L HA 0.479 4.819 4.340 -0.000 0.000 0.269 88 L C 0.474 177.344 176.870 -0.000 0.000 1.133 88 L CA -0.126 54.711 54.840 -0.006 0.000 0.812 88 L CB 1.093 43.148 42.059 -0.005 0.000 1.125 88 L HN 0.379 nan 8.230 nan 0.000 0.452 89 S N 0.295 115.999 115.700 0.008 0.000 2.580 89 S HA 0.126 4.596 4.470 -0.000 0.000 0.281 89 S C 0.113 174.722 174.600 0.014 0.000 1.129 89 S CA -0.653 57.554 58.200 0.012 0.000 0.862 89 S CB 1.420 64.635 63.200 0.024 0.000 1.090 89 S HN 0.756 nan 8.310 nan 0.000 0.451 90 E N 0.925 121.122 120.200 -0.006 0.000 2.268 90 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 90 E C -0.230 176.369 176.600 -0.002 0.000 0.995 90 E CA 0.621 57.005 56.400 -0.027 0.000 0.836 90 E CB 0.101 29.764 29.700 -0.063 0.000 0.763 90 E HN 0.524 nan 8.360 nan 0.000 0.491 91 D N 0.235 120.659 120.400 0.041 0.000 2.517 91 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 91 D C 0.013 176.453 176.300 0.233 0.000 1.158 91 D CA -0.333 53.728 54.000 0.102 0.000 0.992 91 D CB -0.075 40.798 40.800 0.122 0.000 1.058 91 D HN 0.121 nan 8.370 nan 0.000 0.516 92 c N 2.297 120.999 118.600 0.171 0.000 3.772 92 c HA 0.382 4.952 4.570 -0.000 0.000 0.293 92 c C 0.657 174.868 174.090 0.202 0.000 1.659 92 c CA -0.686 55.808 56.329 0.276 0.000 1.810 92 c CB -1.291 41.305 42.510 0.143 0.000 3.059 92 c HN 0.428 nan 8.230 nan 0.000 0.617 93 L N 2.549 123.650 121.223 -0.204 0.000 2.384 93 L HA 0.377 4.717 4.340 -0.000 0.000 0.258 93 L C -0.841 175.509 176.870 -0.868 0.000 1.266 93 L CA 0.617 55.127 54.840 -0.551 0.000 1.162 93 L CB -0.780 40.790 42.059 -0.815 0.000 1.375 93 L HN 0.390 nan 8.230 nan 0.000 0.420 94 Y N 1.896 122.238 120.300 0.070 0.000 2.605 94 Y HA 0.683 5.233 4.550 -0.000 0.000 0.343 94 Y C -0.107 175.954 175.900 0.268 0.000 1.036 94 Y CA -1.260 56.922 58.100 0.138 0.000 1.065 94 Y CB 1.967 40.458 38.460 0.053 0.000 1.288 94 Y HN 0.184 nan 8.280 nan 0.000 0.481 95 L N -0.340 121.002 121.223 0.198 0.000 2.359 95 L HA 0.766 5.106 4.340 -0.000 0.000 0.256 95 L C -1.399 175.417 176.870 -0.090 0.000 1.026 95 L CA -1.225 53.605 54.840 -0.018 0.000 0.828 95 L CB 1.806 43.665 42.059 -0.333 0.000 1.406 95 L HN 0.476 nan 8.230 nan 0.000 0.413 96 N N 0.218 118.865 118.700 -0.089 0.000 2.272 96 N HA 0.776 5.516 4.740 -0.000 0.000 0.305 96 N C -1.461 173.893 175.510 -0.260 0.000 1.103 96 N CA -0.440 52.470 53.050 -0.234 0.000 0.791 96 N CB 2.862 41.170 38.487 -0.299 0.000 1.356 96 N HN 0.530 nan 8.380 nan 0.000 0.486 97 V N 1.239 120.942 119.914 -0.353 0.000 2.623 97 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 97 V C -0.954 175.085 176.094 -0.092 0.000 1.054 97 V CA -0.811 61.396 62.300 -0.156 0.000 0.882 97 V CB 2.325 33.961 31.823 -0.312 0.000 1.002 97 V HN 0.564 nan 8.190 nan 0.000 0.424 98 W N 5.891 127.278 121.300 0.146 0.000 2.532 98 W HA 0.759 5.419 4.660 -0.000 0.000 0.321 98 W C -0.413 176.197 176.519 0.152 0.000 1.037 98 W CA -0.553 56.880 57.345 0.147 0.000 1.220 98 W CB 2.149 31.660 29.460 0.085 0.000 1.361 98 W HN 0.633 nan 8.180 nan 0.000 0.468 99 I N 1.433 122.236 120.570 0.388 0.000 2.689 99 I HA 0.641 4.811 4.170 -0.000 0.000 0.299 99 I C -2.699 173.556 176.117 0.231 0.000 1.059 99 I CA -3.102 58.378 61.300 0.300 0.000 1.055 99 I CB 2.263 40.467 38.000 0.341 0.000 1.243 99 I HN -0.044 nan 8.210 nan 0.000 0.425 100 P HA 0.357 nan 4.420 nan 0.000 0.272 100 P C -1.150 176.224 177.300 0.123 0.000 1.240 100 P CA -0.336 62.840 63.100 0.125 0.000 0.791 100 P CB 0.871 32.632 31.700 0.101 0.000 0.978 101 A N 1.714 124.591 122.820 0.095 0.000 2.374 101 A HA 0.664 4.984 4.320 -0.000 0.000 0.305 101 A C -2.443 175.182 177.584 0.067 0.000 1.053 101 A CA -1.404 50.684 52.037 0.083 0.000 0.726 101 A CB 0.283 19.326 19.000 0.072 0.000 1.229 101 A HN 0.434 nan 8.150 nan 0.000 0.431 102 P HA 0.098 nan 4.420 nan 0.000 0.270 102 P C -0.301 177.046 177.300 0.078 0.000 1.223 102 P CA -0.338 62.801 63.100 0.065 0.000 0.785 102 P CB 0.536 32.267 31.700 0.053 0.000 0.923 103 K N 2.277 122.729 120.400 0.086 0.000 2.550 103 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 103 K C -1.723 174.928 176.600 0.084 0.000 0.987 103 K CA -0.791 55.556 56.287 0.100 0.000 1.048 103 K CB -0.169 32.385 32.500 0.090 0.000 0.879 103 K HN 0.382 nan 8.250 nan 0.000 0.491 104 P HA 0.112 nan 4.420 nan 0.000 0.276 104 P C -0.594 176.744 177.300 0.065 0.000 1.252 104 P CA -0.302 62.844 63.100 0.076 0.000 0.802 104 P CB 1.016 32.767 31.700 0.085 0.000 1.035 105 K N 0.132 120.563 120.400 0.053 0.000 2.284 105 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 105 K C 0.449 177.073 176.600 0.039 0.000 1.048 105 K CA 0.670 56.982 56.287 0.042 0.000 0.987 105 K CB 0.125 32.646 32.500 0.036 0.000 0.800 105 K HN 0.356 nan 8.250 nan 0.000 0.486 106 N N 0.094 118.819 118.700 0.042 0.000 2.728 106 N HA 0.113 4.853 4.740 -0.000 0.000 0.221 106 N C -1.691 173.839 175.510 0.034 0.000 1.412 106 N CA -0.047 53.024 53.050 0.035 0.000 1.003 106 N CB 0.627 39.131 38.487 0.029 0.000 1.525 106 N HN 0.074 nan 8.380 nan 0.000 0.552 107 A N 0.261 123.107 122.820 0.044 0.000 2.425 107 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 107 A C 0.650 178.246 177.584 0.019 0.000 1.084 107 A CA 0.288 52.347 52.037 0.036 0.000 0.781 107 A CB 0.136 19.171 19.000 0.058 0.000 1.019 107 A HN 0.311 nan 8.150 nan 0.000 0.490 108 T N 1.381 115.927 114.554 -0.013 0.000 2.926 108 T HA 0.391 4.741 4.350 -0.000 0.000 0.307 108 T C 0.055 174.750 174.700 -0.009 0.000 1.059 108 T CA 0.147 62.224 62.100 -0.038 0.000 1.122 108 T CB 0.375 69.176 68.868 -0.111 0.000 0.972 108 T HN 0.437 nan 8.240 nan 0.000 0.545 109 V N 4.620 124.537 119.914 0.005 0.000 2.459 109 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 109 V C -0.583 175.536 176.094 0.041 0.000 1.029 109 V CA -0.881 61.445 62.300 0.043 0.000 0.874 109 V CB 1.542 33.407 31.823 0.069 0.000 0.985 109 V HN 0.543 nan 8.190 nan 0.000 0.438 110 L N 6.042 127.302 121.223 0.062 0.000 2.287 110 L HA 0.572 4.912 4.340 -0.000 0.000 0.287 110 L C -0.292 176.765 176.870 0.312 0.000 1.022 110 L CA 0.054 54.929 54.840 0.057 0.000 0.814 110 L CB 1.366 43.315 42.059 -0.183 0.000 1.217 110 L HN 0.478 nan 8.230 nan 0.000 0.420 111 I N 3.265 124.061 120.570 0.377 0.000 2.354 111 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 111 I C -0.649 175.761 176.117 0.489 0.000 1.007 111 I CA -0.506 61.019 61.300 0.375 0.000 1.167 111 I CB 1.036 39.126 38.000 0.151 0.000 1.320 111 I HN 0.622 nan 8.210 nan 0.000 0.458 112 W N 8.552 129.988 121.300 0.227 0.000 2.316 112 W HA 0.531 5.191 4.660 -0.000 0.000 0.311 112 W C -1.410 175.013 176.519 -0.161 0.000 1.217 112 W CA -0.539 56.696 57.345 -0.184 0.000 1.199 112 W CB 1.097 30.441 29.460 -0.193 0.000 1.202 112 W HN 0.343 nan 8.180 nan 0.000 0.528 113 I N 9.136 129.081 120.570 -1.041 0.000 2.411 113 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 113 I C -0.270 175.074 176.117 -1.288 0.000 1.012 113 I CA -1.104 59.666 61.300 -0.884 0.000 1.119 113 I CB 0.764 38.404 38.000 -0.601 0.000 1.261 113 I HN 0.301 nan 8.210 nan 0.000 0.448 114 Y N 4.646 124.507 120.300 -0.731 0.000 2.426 114 Y HA 0.682 5.232 4.550 -0.000 0.000 0.344 114 Y C 0.754 176.506 175.900 -0.248 0.000 1.256 114 Y CA -0.803 56.972 58.100 -0.540 0.000 1.451 114 Y CB -0.045 38.351 38.460 -0.107 0.000 1.342 114 Y HN 0.509 nan 8.280 nan 0.000 0.600 115 G N -0.972 107.870 108.800 0.070 0.000 2.583 115 G HA2 0.493 4.453 3.960 -0.000 0.000 0.280 115 G HA3 0.493 4.453 3.960 -0.000 0.000 0.280 115 G C 0.236 175.201 174.900 0.108 0.000 1.376 115 G CA -0.929 44.161 45.100 -0.016 0.000 1.043 115 G HN 1.719 nan 8.290 nan 0.000 0.538 116 G N -2.830 105.929 108.800 -0.069 0.000 2.223 116 G HA2 0.411 4.371 3.960 -0.000 0.000 0.200 116 G HA3 0.411 4.371 3.960 -0.000 0.000 0.200 116 G C 1.020 175.866 174.900 -0.090 0.000 1.061 116 G CA 0.709 45.779 45.100 -0.052 0.000 0.790 116 G HN 2.319 nan 8.290 nan 0.000 0.498 117 G N -0.438 108.223 108.800 -0.232 0.000 2.187 117 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.261 117 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.261 117 G C 0.939 175.859 174.900 0.033 0.000 1.000 117 G CA 0.807 45.791 45.100 -0.195 0.000 0.718 117 G HN 1.762 nan 8.290 nan 0.000 0.519 118 F N -2.715 117.279 119.950 0.074 0.000 2.935 118 F HA -0.276 4.251 4.527 -0.000 0.000 0.317 118 F C 1.759 177.662 175.800 0.172 0.000 0.699 118 F CA 2.004 60.054 58.000 0.084 0.000 1.127 118 F CB -1.513 37.302 39.000 -0.309 0.000 1.491 118 F HN 0.443 nan 8.300 nan 0.000 0.337 119 Q N -0.719 119.234 119.800 0.256 0.000 2.316 119 Q HA 0.299 4.639 4.340 -0.000 0.000 0.235 119 Q C 1.216 177.307 176.000 0.151 0.000 0.863 119 Q CA 1.330 57.265 55.803 0.220 0.000 0.939 119 Q CB 0.837 29.668 28.738 0.154 0.000 1.108 119 Q HN 0.598 nan 8.270 nan 0.000 0.522 120 T N -3.350 111.272 114.554 0.113 0.000 2.754 120 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 120 T C -0.014 174.692 174.700 0.010 0.000 1.205 120 T CA -0.372 61.756 62.100 0.047 0.000 1.009 120 T CB 2.198 71.079 68.868 0.021 0.000 1.368 120 T HN 0.350 nan 8.240 nan 0.000 0.509 121 G N -0.783 107.935 108.800 -0.137 0.000 2.515 121 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 121 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 121 G C -0.524 173.786 174.900 -0.982 0.000 1.274 121 G CA -0.004 44.829 45.100 -0.445 0.000 0.874 121 G HN 1.719 nan 8.290 nan 0.000 0.631 122 T N -1.634 112.218 114.554 -1.170 0.000 2.886 122 T HA 0.662 5.012 4.350 -0.000 0.000 0.330 122 T C 1.368 175.859 174.700 -0.347 0.000 1.488 122 T CA 0.949 62.541 62.100 -0.847 0.000 1.054 122 T CB 1.120 69.794 68.868 -0.323 0.000 1.348 122 T HN 2.112 nan 8.240 nan 0.000 0.489 123 S N 1.085 116.853 115.700 0.113 0.000 2.561 123 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 123 S C 1.689 176.398 174.600 0.181 0.000 0.977 123 S CA 0.891 59.343 58.200 0.420 0.000 0.926 123 S CB -0.358 63.146 63.200 0.506 0.000 0.769 123 S HN 0.805 nan 8.310 nan 0.000 0.533 124 S N 1.207 116.791 115.700 -0.193 0.000 2.593 124 S HA 0.323 4.793 4.470 -0.000 0.000 0.217 124 S C 0.597 174.861 174.600 -0.559 0.000 0.966 124 S CA -0.580 57.126 58.200 -0.823 0.000 0.914 124 S CB -0.691 61.863 63.200 -1.077 0.000 0.776 124 S HN 0.490 nan 8.310 nan 0.000 0.523 125 L N 1.939 122.954 121.223 -0.346 0.000 2.514 125 L HA 0.094 4.434 4.340 -0.000 0.000 0.280 125 L C 2.058 178.686 176.870 -0.403 0.000 1.223 125 L CA -0.043 54.525 54.840 -0.452 0.000 0.864 125 L CB 0.081 41.676 42.059 -0.773 0.000 1.118 125 L HN 0.281 nan 8.230 nan 0.000 0.494 126 H N 2.630 121.463 119.070 -0.396 0.000 2.353 126 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 126 H C 1.629 176.738 175.328 -0.364 0.000 1.103 126 H CA 2.186 58.070 56.048 -0.274 0.000 1.293 126 H CB 0.088 29.721 29.762 -0.214 0.000 1.372 126 H HN 0.471 nan 8.280 nan 0.000 0.501 127 V N -1.599 117.940 119.914 -0.625 0.000 3.305 127 V HA -0.101 4.019 4.120 -0.000 0.000 0.269 127 V C 0.811 176.348 176.094 -0.928 0.000 1.157 127 V CA 1.057 62.939 62.300 -0.697 0.000 1.157 127 V CB -1.067 30.379 31.823 -0.629 0.000 0.772 127 V HN 0.317 nan 8.190 nan 0.000 0.498 128 Y N -0.178 119.532 120.300 -0.984 0.000 2.555 128 Y HA 0.446 4.996 4.550 -0.000 0.000 0.259 128 Y C 0.856 176.082 175.900 -1.123 0.000 1.179 128 Y CA -1.907 55.201 58.100 -1.653 0.000 1.230 128 Y CB -0.589 37.331 38.460 -0.900 0.000 1.146 128 Y HN 0.242 nan 8.280 nan 0.000 0.526 129 D N 0.965 121.008 120.400 -0.595 0.000 2.368 129 D HA 0.038 4.678 4.640 -0.000 0.000 0.268 129 D C 1.418 177.290 176.300 -0.714 0.000 1.298 129 D CA 0.420 54.134 54.000 -0.476 0.000 0.938 129 D CB 1.109 41.738 40.800 -0.286 0.000 1.101 129 D HN 0.472 nan 8.370 nan 0.000 0.509 130 G N 3.795 111.640 108.800 -1.592 0.000 2.882 130 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 130 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 130 G C 1.395 175.637 174.900 -1.096 0.000 1.155 130 G CA 0.411 44.828 45.100 -1.138 0.000 0.800 130 G HN 0.596 nan 8.290 nan 0.000 0.524 131 K N -0.453 119.168 120.400 -1.298 0.000 2.155 131 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 131 K C 1.659 177.879 176.600 -0.633 0.000 1.052 131 K CA 0.712 56.507 56.287 -0.820 0.000 0.948 131 K CB -0.381 31.705 32.500 -0.691 0.000 0.728 131 K HN 0.220 nan 8.250 nan 0.000 0.448 132 F N 1.978 121.751 119.950 -0.296 0.000 2.146 132 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 132 F C 2.177 177.906 175.800 -0.118 0.000 1.096 132 F CA 0.764 58.631 58.000 -0.221 0.000 1.275 132 F CB -0.639 38.273 39.000 -0.146 0.000 1.008 132 F HN -0.140 nan 8.300 nan 0.000 0.480 133 L N -0.235 120.996 121.223 0.014 0.000 2.046 133 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 133 L C 2.720 179.586 176.870 -0.007 0.000 1.077 133 L CA 1.248 56.075 54.840 -0.021 0.000 0.747 133 L CB -1.010 40.988 42.059 -0.100 0.000 0.896 133 L HN 0.164 nan 8.230 nan 0.000 0.432 134 A N 0.046 122.852 122.820 -0.023 0.000 1.877 134 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 134 A C 2.334 179.941 177.584 0.038 0.000 1.186 134 A CA 1.920 53.980 52.037 0.038 0.000 0.620 134 A CB -0.493 18.567 19.000 0.100 0.000 0.822 134 A HN 0.302 nan 8.150 nan 0.000 0.443 135 R N -0.101 120.400 120.500 0.003 0.000 2.070 135 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 135 R C 1.840 178.198 176.300 0.096 0.000 1.138 135 R CA 2.401 58.520 56.100 0.031 0.000 0.936 135 R CB -1.117 29.157 30.300 -0.044 0.000 0.839 135 R HN 0.246 nan 8.270 nan 0.000 0.429 136 V N 0.712 120.704 119.914 0.130 0.000 2.379 136 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 136 V C 1.502 177.648 176.094 0.087 0.000 1.044 136 V CA 1.861 64.248 62.300 0.145 0.000 1.036 136 V CB -0.376 31.556 31.823 0.182 0.000 0.664 136 V HN 0.325 nan 8.190 nan 0.000 0.453 137 E N -0.630 119.606 120.200 0.059 0.000 2.498 137 E HA 0.217 4.567 4.350 -0.000 0.000 0.203 137 E C 0.459 177.081 176.600 0.036 0.000 1.013 137 E CA -0.256 56.168 56.400 0.040 0.000 0.927 137 E CB 0.304 30.012 29.700 0.014 0.000 1.012 137 E HN 0.453 nan 8.360 nan 0.000 0.482 138 R N 0.147 120.676 120.500 0.049 0.000 3.516 138 R HA -0.157 4.183 4.340 -0.000 0.000 0.271 138 R C 0.309 176.635 176.300 0.043 0.000 1.098 138 R CA 0.708 56.840 56.100 0.054 0.000 0.732 138 R CB -2.323 28.011 30.300 0.057 0.000 1.152 138 R HN 0.070 nan 8.270 nan 0.000 0.455 139 V N -2.523 117.410 119.914 0.033 0.000 2.966 139 V HA 0.654 4.774 4.120 -0.000 0.000 0.317 139 V C 0.878 177.017 176.094 0.075 0.000 1.070 139 V CA -1.081 61.235 62.300 0.026 0.000 1.008 139 V CB 2.236 34.047 31.823 -0.019 0.000 1.070 139 V HN 0.122 nan 8.190 nan 0.000 0.457 140 I N 1.578 122.204 120.570 0.094 0.000 2.385 140 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 140 I C -0.613 175.611 176.117 0.178 0.000 0.988 140 I CA -0.599 60.793 61.300 0.153 0.000 1.265 140 I CB 1.851 39.935 38.000 0.139 0.000 1.388 140 I HN 0.425 nan 8.210 nan 0.000 0.480 141 V N 7.182 127.267 119.914 0.286 0.000 2.495 141 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 141 V C -0.142 176.242 176.094 0.483 0.000 1.031 141 V CA -0.610 61.915 62.300 0.375 0.000 0.871 141 V CB 1.933 33.980 31.823 0.372 0.000 0.988 141 V HN 0.384 nan 8.190 nan 0.000 0.432 142 V N 3.706 123.866 119.914 0.409 0.000 2.769 142 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 142 V C -0.168 176.162 176.094 0.392 0.000 1.061 142 V CA -0.383 62.106 62.300 0.316 0.000 0.931 142 V CB 2.296 34.219 31.823 0.168 0.000 1.010 142 V HN 1.029 nan 8.190 nan 0.000 0.433 143 S N 4.730 120.633 115.700 0.339 0.000 2.536 143 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 143 S C -0.980 173.751 174.600 0.218 0.000 1.134 143 S CA -0.815 57.606 58.200 0.368 0.000 0.897 143 S CB 2.275 65.828 63.200 0.589 0.000 1.094 143 S HN 0.950 nan 8.310 nan 0.000 0.473 144 M N 1.259 120.962 119.600 0.173 0.000 2.644 144 M HA 0.678 5.157 4.480 -0.000 0.000 0.304 144 M C -1.886 174.616 176.300 0.336 0.000 1.215 144 M CA -0.594 54.795 55.300 0.149 0.000 0.871 144 M CB 1.138 33.662 32.600 -0.126 0.000 1.740 144 M HN 0.571 nan 8.290 nan 0.000 0.464 145 N N 2.205 121.153 118.700 0.413 0.000 2.456 145 N HA 0.623 5.363 4.740 -0.000 0.000 0.288 145 N C -1.529 174.237 175.510 0.427 0.000 1.059 145 N CA 0.016 53.334 53.050 0.447 0.000 0.946 145 N CB 0.849 39.546 38.487 0.349 0.000 1.150 145 N HN 0.722 nan 8.380 nan 0.000 0.479 146 Y N -1.454 119.016 120.300 0.283 0.000 2.512 146 Y HA 0.584 5.134 4.550 -0.000 0.000 0.348 146 Y C 0.064 176.085 175.900 0.202 0.000 0.990 146 Y CA -1.348 56.865 58.100 0.188 0.000 1.033 146 Y CB 0.990 39.496 38.460 0.077 0.000 1.259 146 Y HN 0.175 nan 8.280 nan 0.000 0.461 147 R N 1.907 122.536 120.500 0.215 0.000 2.570 147 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 147 R C -0.386 176.044 176.300 0.217 0.000 1.039 147 R CA -0.098 56.069 56.100 0.112 0.000 1.065 147 R CB 0.681 30.989 30.300 0.015 0.000 0.964 147 R HN 0.715 nan 8.270 nan 0.000 0.428 148 V N -0.442 119.602 119.914 0.216 0.000 3.126 148 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 148 V C 0.653 176.958 176.094 0.351 0.000 1.138 148 V CA -0.184 62.361 62.300 0.409 0.000 1.034 148 V CB 1.312 33.304 31.823 0.282 0.000 1.075 148 V HN 0.995 nan 8.190 nan 0.000 0.442 149 G N 0.839 109.913 108.800 0.456 0.000 2.601 149 G HA2 0.070 4.029 3.960 -0.000 0.000 0.252 149 G HA3 0.070 4.029 3.960 -0.000 0.000 0.252 149 G C 0.964 176.023 174.900 0.264 0.000 1.294 149 G CA 0.771 46.083 45.100 0.354 0.000 0.912 149 G HN 2.229 nan 8.290 nan 0.000 0.574 150 A N -1.013 121.741 122.820 -0.111 0.000 1.972 150 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 150 A C 2.663 180.263 177.584 0.026 0.000 1.169 150 A CA 2.246 53.978 52.037 -0.509 0.000 0.635 150 A CB -0.357 18.082 19.000 -0.936 0.000 0.810 150 A HN 1.053 nan 8.150 nan 0.000 0.446 151 L N -1.172 120.084 121.223 0.056 0.000 2.275 151 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 151 L C 2.455 179.335 176.870 0.016 0.000 1.119 151 L CA 0.959 55.793 54.840 -0.010 0.000 0.790 151 L CB -0.270 41.717 42.059 -0.120 0.000 0.919 151 L HN 0.508 nan 8.230 nan 0.000 0.443 152 G N -2.009 106.812 108.800 0.034 0.000 2.784 152 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 152 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 152 G C 0.833 175.392 174.900 -0.568 0.000 1.120 152 G CA -0.029 44.945 45.100 -0.210 0.000 0.774 152 G HN 0.272 nan 8.290 nan 0.000 0.528 153 F N -0.357 119.683 119.950 0.150 0.000 2.856 153 F HA 0.436 4.963 4.527 -0.000 0.000 0.338 153 F C 0.439 176.349 175.800 0.184 0.000 1.100 153 F CA -0.990 57.095 58.000 0.142 0.000 1.150 153 F CB 0.444 39.528 39.000 0.139 0.000 1.101 153 F HN -0.079 nan 8.300 nan 0.000 0.548 154 L N 2.127 123.474 121.223 0.207 0.000 2.578 154 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 154 L C 0.087 177.017 176.870 0.100 0.000 1.227 154 L CA 0.305 55.205 54.840 0.101 0.000 0.900 154 L CB 0.276 42.177 42.059 -0.263 0.000 1.144 154 L HN 0.139 nan 8.230 nan 0.000 0.496 155 A N 5.631 128.530 122.820 0.131 0.000 2.393 155 A HA 0.753 5.073 4.320 -0.000 0.000 0.306 155 A C -1.359 176.241 177.584 0.026 0.000 1.050 155 A CA -0.525 51.557 52.037 0.075 0.000 0.724 155 A CB 1.359 20.423 19.000 0.106 0.000 1.248 155 A HN 0.567 nan 8.150 nan 0.000 0.424 156 L N 3.840 125.065 121.223 0.003 0.000 2.481 156 L HA 0.358 4.698 4.340 -0.000 0.000 0.255 156 L C -2.351 174.520 176.870 0.002 0.000 1.192 156 L CA -1.802 53.031 54.840 -0.012 0.000 0.924 156 L CB 1.404 43.441 42.059 -0.037 0.000 1.179 156 L HN 0.504 nan 8.230 nan 0.000 0.491 157 P HA 0.087 nan 4.420 nan 0.000 0.257 157 P C 0.972 178.280 177.300 0.013 0.000 1.162 157 P CA 1.489 64.601 63.100 0.020 0.000 0.762 157 P CB 0.679 32.388 31.700 0.015 0.000 0.753 158 G N 2.716 111.529 108.800 0.022 0.000 2.279 158 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 158 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 158 G C 0.387 175.292 174.900 0.009 0.000 1.015 158 G CA -0.177 44.932 45.100 0.015 0.000 0.621 158 G HN 0.704 nan 8.290 nan 0.000 0.506 159 N N 2.026 120.728 118.700 0.004 0.000 2.415 159 N HA 0.441 5.181 4.740 -0.000 0.000 0.246 159 N C -1.274 174.236 175.510 0.002 0.000 1.078 159 N CA -1.743 51.306 53.050 -0.002 0.000 0.942 159 N CB 1.639 40.120 38.487 -0.011 0.000 1.140 159 N HN 0.078 nan 8.380 nan 0.000 0.501 160 P HA -0.075 nan 4.420 nan 0.000 0.226 160 P C 0.596 177.899 177.300 0.007 0.000 1.146 160 P CA 0.884 63.981 63.100 -0.005 0.000 0.773 160 P CB 0.472 32.164 31.700 -0.013 0.000 0.772 161 E N -0.440 119.766 120.200 0.011 0.000 2.208 161 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 161 E C 0.943 177.572 176.600 0.047 0.000 0.988 161 E CA 0.734 57.152 56.400 0.030 0.000 0.828 161 E CB -0.147 29.564 29.700 0.018 0.000 0.763 161 E HN 0.171 nan 8.360 nan 0.000 0.478 162 A N 1.132 123.957 122.820 0.009 0.000 3.200 162 A HA 0.250 4.570 4.320 -0.000 0.000 0.274 162 A C -2.180 175.407 177.584 0.005 0.000 1.220 162 A CA -0.750 51.281 52.037 -0.009 0.000 0.904 162 A CB 0.619 19.516 19.000 -0.172 0.000 1.415 162 A HN -0.117 nan 8.150 nan 0.000 0.630 163 P HA 0.185 nan 4.420 nan 0.000 0.229 163 P C 0.894 178.245 177.300 0.085 0.000 1.160 163 P CA 1.782 64.915 63.100 0.055 0.000 0.777 163 P CB 0.280 32.016 31.700 0.060 0.000 0.814 164 G N 0.570 109.425 108.800 0.092 0.000 2.612 164 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 164 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 164 G C -0.259 174.709 174.900 0.114 0.000 1.274 164 G CA -0.330 44.839 45.100 0.116 0.000 0.849 164 G HN 0.085 nan 8.290 nan 0.000 0.595 165 N N -1.526 117.227 118.700 0.088 0.000 2.713 165 N HA -0.239 4.500 4.740 -0.000 0.000 0.251 165 N C 1.615 177.002 175.510 -0.205 0.000 1.117 165 N CA 2.071 55.076 53.050 -0.076 0.000 0.770 165 N CB -1.072 37.329 38.487 -0.143 0.000 1.137 165 N HN 0.718 nan 8.380 nan 0.000 0.566 166 M N -0.573 118.905 119.600 -0.202 0.000 2.108 166 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 166 M C 2.414 178.582 176.300 -0.219 0.000 1.066 166 M CA 2.178 57.426 55.300 -0.086 0.000 1.107 166 M CB -0.581 31.970 32.600 -0.082 0.000 1.356 166 M HN 0.324 nan 8.290 nan 0.000 0.406 167 G N -0.384 108.021 108.800 -0.659 0.000 2.432 167 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.219 167 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.219 167 G C 1.589 176.366 174.900 -0.205 0.000 1.135 167 G CA 0.630 45.518 45.100 -0.354 0.000 0.767 167 G HN 0.405 nan 8.290 nan 0.000 0.550 168 L N -1.039 119.952 121.223 -0.386 0.000 2.109 168 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 168 L C 2.539 179.147 176.870 -0.437 0.000 1.086 168 L CA 0.468 54.960 54.840 -0.579 0.000 0.760 168 L CB -0.262 41.066 42.059 -1.219 0.000 0.910 168 L HN 0.167 nan 8.230 nan 0.000 0.437 169 F N 0.246 120.078 119.950 -0.197 0.000 2.293 169 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 169 F C 2.201 178.054 175.800 0.090 0.000 1.086 169 F CA 0.745 58.762 58.000 0.029 0.000 1.375 169 F CB -0.150 38.874 39.000 0.040 0.000 1.045 169 F HN 0.138 nan 8.300 nan 0.000 0.516 170 D N 0.119 120.654 120.400 0.225 0.000 2.097 170 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 170 D C 2.144 178.608 176.300 0.273 0.000 0.989 170 D CA 1.244 55.427 54.000 0.304 0.000 0.827 170 D CB -0.613 40.365 40.800 0.295 0.000 0.966 170 D HN 0.343 nan 8.370 nan 0.000 0.456 171 Q N 0.320 120.184 119.800 0.106 0.000 2.077 171 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 171 Q C 2.249 178.258 176.000 0.015 0.000 0.989 171 Q CA 1.399 57.190 55.803 -0.020 0.000 0.853 171 Q CB -0.171 28.517 28.738 -0.084 0.000 0.907 171 Q HN 0.374 nan 8.270 nan 0.000 0.418 172 Q N 0.311 120.224 119.800 0.188 0.000 2.084 172 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 172 Q C 2.046 178.162 176.000 0.194 0.000 0.978 172 Q CA 1.000 56.948 55.803 0.240 0.000 0.844 172 Q CB -0.035 28.971 28.738 0.447 0.000 0.898 172 Q HN 0.296 nan 8.270 nan 0.000 0.426 173 L N 0.333 121.703 121.223 0.245 0.000 2.141 173 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 173 L C 2.076 179.046 176.870 0.166 0.000 1.094 173 L CA 1.968 56.963 54.840 0.259 0.000 0.763 173 L CB -0.674 41.596 42.059 0.351 0.000 0.908 173 L HN 0.244 nan 8.230 nan 0.000 0.437 174 A N -0.849 121.914 122.820 -0.095 0.000 1.968 174 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 174 A C 2.179 179.727 177.584 -0.059 0.000 1.169 174 A CA 1.455 53.255 52.037 -0.394 0.000 0.638 174 A CB -0.642 17.873 19.000 -0.808 0.000 0.812 174 A HN 0.471 nan 8.150 nan 0.000 0.446 175 L N -0.868 120.337 121.223 -0.031 0.000 2.093 175 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 175 L C 2.781 179.709 176.870 0.097 0.000 1.085 175 L CA 1.408 56.258 54.840 0.017 0.000 0.755 175 L CB -0.777 41.262 42.059 -0.034 0.000 0.904 175 L HN 0.492 nan 8.230 nan 0.000 0.435 176 Q N -0.920 118.955 119.800 0.125 0.000 2.119 176 Q HA -0.252 4.088 4.340 -0.000 0.000 0.201 176 Q C 2.049 178.130 176.000 0.135 0.000 0.972 176 Q CA 1.889 57.769 55.803 0.127 0.000 0.847 176 Q CB -0.276 28.548 28.738 0.144 0.000 0.903 176 Q HN 0.559 nan 8.270 nan 0.000 0.433 177 W N 0.827 122.129 121.300 0.004 0.000 2.335 177 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 177 W C 1.881 178.391 176.519 -0.014 0.000 1.213 177 W CA 1.429 58.775 57.345 0.003 0.000 1.274 177 W CB -0.171 29.282 29.460 -0.012 0.000 1.148 177 W HN -0.160 nan 8.180 nan 0.000 0.498 178 V N 0.977 121.075 119.914 0.305 0.000 2.295 178 V HA -0.359 3.761 4.120 -0.000 0.000 0.246 178 V C 2.591 178.664 176.094 -0.034 0.000 1.049 178 V CA 2.139 64.526 62.300 0.146 0.000 1.024 178 V CB -1.095 30.833 31.823 0.175 0.000 0.648 178 V HN 0.217 nan 8.190 nan 0.000 0.447 179 Q N 0.251 120.053 119.800 0.003 0.000 2.061 179 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 179 Q C 2.279 178.227 176.000 -0.087 0.000 0.984 179 Q CA 1.812 57.604 55.803 -0.018 0.000 0.846 179 Q CB -0.384 28.365 28.738 0.019 0.000 0.902 179 Q HN 0.620 nan 8.270 nan 0.000 0.421 180 K N -0.111 120.204 120.400 -0.141 0.000 2.288 180 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 180 K C 1.417 177.832 176.600 -0.308 0.000 1.048 180 K CA 0.756 56.925 56.287 -0.196 0.000 0.956 180 K CB 0.228 32.620 32.500 -0.180 0.000 0.746 180 K HN 0.169 nan 8.250 nan 0.000 0.461 181 N N -0.146 118.253 118.700 -0.502 0.000 2.239 181 N HA 0.027 4.767 4.740 -0.000 0.000 0.208 181 N C 1.349 176.686 175.510 -0.288 0.000 1.200 181 N CA 0.159 52.863 53.050 -0.577 0.000 0.895 181 N CB 0.449 38.134 38.487 -1.336 0.000 1.085 181 N HN -0.010 nan 8.380 nan 0.000 0.500 182 I N 2.356 122.795 120.570 -0.218 0.000 2.454 182 I HA -0.115 4.055 4.170 -0.000 0.000 0.254 182 I C 2.185 178.361 176.117 0.098 0.000 1.156 182 I CA 0.588 61.895 61.300 0.011 0.000 1.433 182 I CB -0.131 37.875 38.000 0.011 0.000 1.082 182 I HN 0.051 nan 8.210 nan 0.000 0.432 183 A N 0.330 123.158 122.820 0.013 0.000 1.940 183 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 183 A C 2.497 180.088 177.584 0.012 0.000 1.176 183 A CA 1.759 53.804 52.037 0.013 0.000 0.631 183 A CB -1.173 17.813 19.000 -0.022 0.000 0.814 183 A HN 0.475 nan 8.150 nan 0.000 0.446 184 A N -1.529 121.276 122.820 -0.025 0.000 2.076 184 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 184 A C 1.586 179.039 177.584 -0.217 0.000 1.160 184 A CA 1.312 53.263 52.037 -0.144 0.000 0.653 184 A CB -0.666 18.184 19.000 -0.250 0.000 0.801 184 A HN 0.492 nan 8.150 nan 0.000 0.455 185 F N -0.988 118.913 119.950 -0.082 0.000 2.765 185 F HA 0.369 4.896 4.527 -0.000 0.000 0.302 185 F C 1.749 177.552 175.800 0.004 0.000 1.111 185 F CA 0.464 58.432 58.000 -0.054 0.000 1.359 185 F CB 0.087 39.040 39.000 -0.078 0.000 1.097 185 F HN 0.331 nan 8.300 nan 0.000 0.577 186 G N 0.252 109.133 108.800 0.134 0.000 2.131 186 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.223 186 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.223 186 G C 0.484 175.443 174.900 0.098 0.000 0.990 186 G CA -0.266 44.893 45.100 0.098 0.000 0.671 186 G HN 0.731 nan 8.290 nan 0.000 0.521 187 G N -0.643 108.222 108.800 0.108 0.000 2.434 187 G HA2 0.524 4.484 3.960 -0.000 0.000 0.330 187 G HA3 0.524 4.484 3.960 -0.000 0.000 0.330 187 G C -0.410 174.519 174.900 0.048 0.000 1.155 187 G CA -0.312 44.837 45.100 0.081 0.000 0.917 187 G HN 0.454 nan 8.290 nan 0.000 0.493 188 N N 1.219 119.940 118.700 0.035 0.000 2.485 188 N HA 0.310 5.050 4.740 -0.000 0.000 0.243 188 N C -1.280 174.240 175.510 0.017 0.000 0.987 188 N CA -2.509 50.553 53.050 0.020 0.000 0.940 188 N CB 2.139 40.633 38.487 0.013 0.000 1.122 188 N HN 0.102 nan 8.380 nan 0.000 0.509 189 P HA -0.089 nan 4.420 nan 0.000 0.228 189 P C 0.261 177.568 177.300 0.013 0.000 1.151 189 P CA 1.002 64.111 63.100 0.014 0.000 0.770 189 P CB 0.436 32.136 31.700 0.000 0.000 0.786 190 K N -0.573 119.830 120.400 0.004 0.000 2.444 190 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 190 K C 0.789 177.381 176.600 -0.013 0.000 1.024 190 K CA 0.242 56.526 56.287 -0.004 0.000 1.077 190 K CB 0.173 32.671 32.500 -0.005 0.000 0.833 190 K HN -0.060 nan 8.250 nan 0.000 0.517 191 S N 1.289 116.984 115.700 -0.009 0.000 2.158 191 S HA 0.260 4.730 4.470 -0.000 0.000 0.160 191 S C -1.107 173.486 174.600 -0.012 0.000 1.693 191 S CA -0.600 57.583 58.200 -0.028 0.000 1.251 191 S CB 0.386 63.560 63.200 -0.044 0.000 1.153 191 S HN -0.129 nan 8.310 nan 0.000 0.439 192 V N 3.488 123.413 119.914 0.018 0.000 2.487 192 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 192 V C 0.023 176.178 176.094 0.100 0.000 1.028 192 V CA -0.496 61.843 62.300 0.065 0.000 0.860 192 V CB 1.941 33.829 31.823 0.108 0.000 0.991 192 V HN 0.646 nan 8.190 nan 0.000 0.427 193 T N 6.423 121.023 114.554 0.077 0.000 2.792 193 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 193 T C -0.274 174.512 174.700 0.143 0.000 0.990 193 T CA -0.336 61.828 62.100 0.107 0.000 0.960 193 T CB 0.909 69.788 68.868 0.019 0.000 0.939 193 T HN 0.349 nan 8.240 nan 0.000 0.439 194 L N 4.803 126.109 121.223 0.138 0.000 2.350 194 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 194 L C -0.449 176.569 176.870 0.247 0.000 1.099 194 L CA -0.834 54.055 54.840 0.081 0.000 0.808 194 L CB 0.421 42.337 42.059 -0.239 0.000 1.149 194 L HN 0.623 nan 8.230 nan 0.000 0.442 195 F N 0.419 120.376 119.950 0.012 0.000 2.601 195 F HA 0.954 5.481 4.527 -0.000 0.000 0.309 195 F C -0.339 175.361 175.800 -0.167 0.000 1.089 195 F CA -1.418 56.619 58.000 0.062 0.000 0.940 195 F CB 1.524 40.690 39.000 0.276 0.000 1.273 195 F HN 0.486 nan 8.300 nan 0.000 0.450 196 G N 1.180 109.758 108.800 -0.370 0.000 2.559 196 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 196 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 196 G C -2.524 172.040 174.900 -0.560 0.000 1.424 196 G CA -0.792 43.658 45.100 -1.083 0.000 0.786 196 G HN 0.883 nan 8.290 nan 0.000 0.485 197 E N 0.092 119.947 120.200 -0.575 0.000 2.317 197 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 197 E C 0.574 177.070 176.600 -0.173 0.000 0.885 197 E CA 0.206 56.503 56.400 -0.172 0.000 0.760 197 E CB 2.220 31.958 29.700 0.063 0.000 1.227 197 E HN 0.793 nan 8.360 nan 0.000 0.434 198 S N 2.191 117.857 115.700 -0.058 0.000 4.114 198 S HA -0.385 4.085 4.470 -0.000 0.000 0.618 198 S C 1.417 176.042 174.600 0.041 0.000 1.937 198 S CA 1.983 60.222 58.200 0.065 0.000 4.228 198 S CB -1.553 61.625 63.200 -0.037 0.000 0.216 198 S HN 0.953 nan 8.310 nan 0.000 0.528 199 A N 0.893 123.592 122.820 -0.202 0.000 2.019 199 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 199 A C 2.354 179.674 177.584 -0.439 0.000 1.164 199 A CA 2.333 54.098 52.037 -0.453 0.000 0.644 199 A CB -1.425 16.912 19.000 -1.105 0.000 0.805 199 A HN 1.457 nan 8.150 nan 0.000 0.449 200 G N -0.589 108.007 108.800 -0.339 0.000 2.408 200 G HA2 0.052 4.012 3.960 -0.000 0.000 0.217 200 G HA3 0.052 4.012 3.960 -0.000 0.000 0.217 200 G C 1.689 176.386 174.900 -0.339 0.000 1.150 200 G CA 1.202 46.052 45.100 -0.416 0.000 0.776 200 G HN 0.735 nan 8.290 nan 0.000 0.542 201 A N 1.198 123.872 122.820 -0.242 0.000 1.898 201 A HA 0.344 4.663 4.320 -0.000 0.000 0.216 201 A C 2.807 180.288 177.584 -0.171 0.000 1.181 201 A CA 2.028 53.952 52.037 -0.189 0.000 0.620 201 A CB -0.759 18.171 19.000 -0.118 0.000 0.819 201 A HN 0.723 nan 8.150 nan 0.000 0.442 202 A N -0.369 122.407 122.820 -0.074 0.000 1.908 202 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 202 A C 2.443 180.047 177.584 0.033 0.000 1.181 202 A CA 2.169 54.182 52.037 -0.039 0.000 0.627 202 A CB -0.879 18.191 19.000 0.116 0.000 0.818 202 A HN 0.450 nan 8.150 nan 0.000 0.445 203 S N -0.526 115.188 115.700 0.022 0.000 2.356 203 S HA -0.136 4.333 4.470 -0.000 0.000 0.223 203 S C 1.904 176.508 174.600 0.006 0.000 1.032 203 S CA 1.387 59.587 58.200 0.001 0.000 1.005 203 S CB -0.540 62.593 63.200 -0.111 0.000 0.867 203 S HN 0.344 nan 8.310 nan 0.000 0.449 204 V N 2.519 122.407 119.914 -0.042 0.000 2.332 204 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 204 V C 2.714 178.807 176.094 -0.002 0.000 1.055 204 V CA 2.076 64.353 62.300 -0.039 0.000 1.038 204 V CB -1.057 30.682 31.823 -0.140 0.000 0.651 204 V HN 0.726 nan 8.190 nan 0.000 0.450 205 S N -0.464 115.193 115.700 -0.072 0.000 2.423 205 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 205 S C 1.896 176.727 174.600 0.385 0.000 1.014 205 S CA 1.323 59.519 58.200 -0.008 0.000 0.965 205 S CB -0.515 62.337 63.200 -0.581 0.000 0.785 205 S HN 0.538 nan 8.310 nan 0.000 0.495 206 L N 0.472 121.853 121.223 0.263 0.000 2.179 206 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 206 L C 2.813 179.746 176.870 0.106 0.000 1.096 206 L CA 1.022 55.978 54.840 0.193 0.000 0.779 206 L CB -0.614 41.528 42.059 0.139 0.000 0.922 206 L HN 0.393 nan 8.230 nan 0.000 0.443 207 H N -0.071 119.114 119.070 0.191 0.000 2.457 207 H HA -0.059 4.497 4.556 -0.000 0.000 0.294 207 H C 2.341 177.838 175.328 0.282 0.000 1.064 207 H CA 1.108 57.226 56.048 0.117 0.000 1.330 207 H CB 0.106 29.773 29.762 -0.160 0.000 1.395 207 H HN 0.329 nan 8.280 nan 0.000 0.541 208 L N 0.345 121.844 121.223 0.460 0.000 2.131 208 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 208 L C 2.257 179.386 176.870 0.431 0.000 1.092 208 L CA 0.705 55.886 54.840 0.569 0.000 0.759 208 L CB -0.153 42.241 42.059 0.558 0.000 0.903 208 L HN 0.202 nan 8.230 nan 0.000 0.435 209 L N -1.887 119.507 121.223 0.286 0.000 2.375 209 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 209 L C 1.317 178.174 176.870 -0.020 0.000 1.108 209 L CA 0.009 54.929 54.840 0.134 0.000 0.830 209 L CB -0.067 41.967 42.059 -0.042 0.000 0.959 209 L HN 0.040 nan 8.230 nan 0.000 0.457 210 S N 0.258 115.872 115.700 -0.145 0.000 2.448 210 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 210 S C -1.459 173.061 174.600 -0.133 0.000 1.195 210 S CA -1.422 56.553 58.200 -0.376 0.000 1.051 210 S CB 1.129 63.641 63.200 -1.146 0.000 0.948 210 S HN -0.089 nan 8.310 nan 0.000 0.493 211 P HA -0.063 nan 4.420 nan 0.000 0.216 211 P C 1.501 178.821 177.300 0.034 0.000 1.150 211 P CA 1.079 64.174 63.100 -0.007 0.000 0.843 211 P CB -0.070 31.605 31.700 -0.042 0.000 0.787 212 G N -1.226 107.569 108.800 -0.008 0.000 2.498 212 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 212 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 212 G C 1.380 176.364 174.900 0.140 0.000 1.119 212 G CA 0.714 45.858 45.100 0.074 0.000 0.766 212 G HN 0.247 nan 8.290 nan 0.000 0.552 213 S N -1.009 114.783 115.700 0.153 0.000 2.535 213 S HA 0.111 4.581 4.470 -0.000 0.000 0.214 213 S C 1.594 176.419 174.600 0.374 0.000 0.980 213 S CA 0.040 58.425 58.200 0.309 0.000 0.907 213 S CB -0.028 63.435 63.200 0.439 0.000 0.790 213 S HN 0.673 nan 8.310 nan 0.000 0.510 214 H N 2.917 122.076 119.070 0.149 0.000 2.289 214 H HA -0.151 4.404 4.556 -0.000 0.000 0.294 214 H C 2.015 177.301 175.328 -0.070 0.000 1.095 214 H CA 2.203 58.260 56.048 0.015 0.000 1.256 214 H CB -0.038 29.717 29.762 -0.011 0.000 1.359 214 H HN 0.446 nan 8.280 nan 0.000 0.487 215 S N -0.349 115.472 115.700 0.201 0.000 2.593 215 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 215 S C 1.512 176.161 174.600 0.081 0.000 0.966 215 S CA 0.100 58.371 58.200 0.117 0.000 0.914 215 S CB -0.055 63.220 63.200 0.126 0.000 0.776 215 S HN 0.452 nan 8.310 nan 0.000 0.523 216 L N 0.765 122.083 121.223 0.158 0.000 2.592 216 L HA 0.434 4.774 4.340 -0.000 0.000 0.227 216 L C 0.121 177.169 176.870 0.297 0.000 1.127 216 L CA -0.197 54.767 54.840 0.206 0.000 0.884 216 L CB -0.347 41.844 42.059 0.221 0.000 1.065 216 L HN 0.550 nan 8.230 nan 0.000 0.457 217 F N -4.633 115.308 119.950 -0.016 0.000 2.741 217 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 217 F C 0.346 176.122 175.800 -0.039 0.000 1.153 217 F CA -0.960 57.026 58.000 -0.024 0.000 0.931 217 F CB 0.702 39.687 39.000 -0.025 0.000 1.335 217 F HN -0.340 nan 8.300 nan 0.000 0.460 218 T N -0.449 114.094 114.554 -0.019 0.000 3.044 218 T HA 0.390 4.740 4.350 -0.000 0.000 0.237 218 T C 0.538 175.184 174.700 -0.091 0.000 1.001 218 T CA 0.420 62.439 62.100 -0.135 0.000 1.160 218 T CB 0.076 68.903 68.868 -0.068 0.000 0.889 218 T HN 0.501 nan 8.240 nan 0.000 0.442 219 R N -0.212 120.349 120.500 0.102 0.000 2.869 219 R HA 0.809 5.149 4.340 -0.000 0.000 0.263 219 R C -1.695 174.821 176.300 0.359 0.000 1.066 219 R CA -0.822 55.364 56.100 0.142 0.000 0.960 219 R CB 2.025 32.231 30.300 -0.156 0.000 1.221 219 R HN 0.303 nan 8.270 nan 0.000 0.474 220 A N 1.163 124.211 122.820 0.379 0.000 2.486 220 A HA 0.673 4.993 4.320 -0.000 0.000 0.300 220 A C -1.221 176.467 177.584 0.173 0.000 1.048 220 A CA -0.617 51.582 52.037 0.271 0.000 0.696 220 A CB 1.276 20.404 19.000 0.212 0.000 1.278 220 A HN 0.549 nan 8.150 nan 0.000 0.405 221 I N 1.935 122.545 120.570 0.067 0.000 2.418 221 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 221 I C -1.433 174.665 176.117 -0.031 0.000 1.008 221 I CA -0.636 60.613 61.300 -0.085 0.000 1.104 221 I CB 1.860 39.817 38.000 -0.071 0.000 1.264 221 I HN 0.401 nan 8.210 nan 0.000 0.438 222 L N 6.732 127.890 121.223 -0.108 0.000 2.324 222 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 222 L C -0.260 176.581 176.870 -0.049 0.000 1.012 222 L CA -0.162 54.599 54.840 -0.131 0.000 0.859 222 L CB 1.144 43.029 42.059 -0.289 0.000 1.224 222 L HN 0.501 nan 8.230 nan 0.000 0.429 223 Q N 1.805 121.645 119.800 0.067 0.000 2.360 223 Q HA 0.411 4.751 4.340 -0.000 0.000 0.254 223 Q C 0.231 176.261 176.000 0.050 0.000 0.975 223 Q CA -0.422 55.479 55.803 0.163 0.000 0.912 223 Q CB 1.014 29.945 28.738 0.322 0.000 1.212 223 Q HN 0.610 nan 8.270 nan 0.000 0.452 224 S N 1.271 116.984 115.700 0.022 0.000 3.631 224 S HA -0.160 4.310 4.470 -0.000 0.000 0.366 224 S C 0.031 174.800 174.600 0.282 0.000 0.993 224 S CA 0.491 58.748 58.200 0.095 0.000 1.167 224 S CB -1.227 61.960 63.200 -0.021 0.000 0.909 224 S HN 1.003 nan 8.310 nan 0.000 0.478 225 G N -0.540 108.367 108.800 0.177 0.000 2.411 225 G HA2 0.640 4.600 3.960 -0.000 0.000 0.295 225 G HA3 0.640 4.600 3.960 -0.000 0.000 0.295 225 G C -1.034 173.776 174.900 -0.150 0.000 1.542 225 G CA 0.144 45.377 45.100 0.222 0.000 0.814 225 G HN 1.308 nan 8.290 nan 0.000 0.557 226 S N -0.953 114.556 115.700 -0.317 0.000 2.578 226 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 226 S C 0.585 174.829 174.600 -0.593 0.000 1.145 226 S CA -0.271 57.523 58.200 -0.676 0.000 0.835 226 S CB 0.794 63.456 63.200 -0.898 0.000 1.104 226 S HN 1.805 nan 8.310 nan 0.000 0.458 227 F N 1.216 120.947 119.950 -0.366 0.000 2.333 227 F HA 0.007 4.533 4.527 -0.000 0.000 0.300 227 F C 1.758 177.382 175.800 -0.293 0.000 1.083 227 F CA 1.037 58.868 58.000 -0.281 0.000 1.395 227 F CB -0.587 38.328 39.000 -0.142 0.000 1.056 227 F HN 0.639 nan 8.300 nan 0.000 0.529 228 N N 1.717 120.366 118.700 -0.085 0.000 2.461 228 N HA 0.101 4.841 4.740 -0.000 0.000 0.188 228 N C 0.504 175.837 175.510 -0.296 0.000 1.134 228 N CA 0.530 53.563 53.050 -0.028 0.000 0.878 228 N CB -0.500 38.029 38.487 0.070 0.000 0.972 228 N HN 0.355 nan 8.380 nan 0.000 0.456 229 A N 2.412 124.888 122.820 -0.574 0.000 2.483 229 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 229 A C -0.850 176.195 177.584 -0.899 0.000 1.070 229 A CA -0.960 50.544 52.037 -0.887 0.000 0.770 229 A CB 0.289 18.389 19.000 -1.499 0.000 1.008 229 A HN 0.128 nan 8.150 nan 0.000 0.497 230 P HA -0.133 nan 4.420 nan 0.000 0.222 230 P C 1.051 178.107 177.300 -0.406 0.000 1.147 230 P CA 1.453 64.230 63.100 -0.538 0.000 0.790 230 P CB -0.099 31.227 31.700 -0.623 0.000 0.780 231 W N -1.191 119.907 121.300 -0.337 0.000 3.197 231 W HA 0.534 5.193 4.660 -0.000 0.000 0.274 231 W C 1.246 177.690 176.519 -0.126 0.000 1.297 231 W CA 0.316 57.517 57.345 -0.240 0.000 1.662 231 W CB -1.186 28.083 29.460 -0.318 0.000 1.106 231 W HN -0.106 nan 8.180 nan 0.000 0.663 232 A N 1.339 123.810 122.820 -0.582 0.000 2.021 232 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 232 A C 0.777 178.254 177.584 -0.178 0.000 1.163 232 A CA 0.897 52.738 52.037 -0.328 0.000 0.676 232 A CB -0.388 18.199 19.000 -0.689 0.000 0.818 232 A HN 0.011 nan 8.150 nan 0.000 0.453 233 V N 0.783 120.581 119.914 -0.193 0.000 2.531 233 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 233 V C -0.451 175.565 176.094 -0.129 0.000 1.034 233 V CA -0.647 61.548 62.300 -0.175 0.000 0.865 233 V CB 1.676 33.417 31.823 -0.137 0.000 0.995 233 V HN 0.233 nan 8.190 nan 0.000 0.424 234 T N 3.551 118.026 114.554 -0.132 0.000 2.832 234 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 234 T C 0.516 175.187 174.700 -0.048 0.000 0.968 234 T CA -0.149 61.898 62.100 -0.087 0.000 1.107 234 T CB 0.975 69.786 68.868 -0.095 0.000 0.916 234 T HN 0.913 nan 8.240 nan 0.000 0.517 235 S N 3.294 118.983 115.700 -0.018 0.000 2.585 235 S HA 0.197 4.667 4.470 -0.000 0.000 0.273 235 S C 1.405 176.030 174.600 0.041 0.000 1.339 235 S CA -0.910 57.301 58.200 0.018 0.000 1.028 235 S CB 0.391 63.619 63.200 0.047 0.000 0.906 235 S HN 0.719 nan 8.310 nan 0.000 0.528 236 L N 1.411 122.665 121.223 0.051 0.000 2.187 236 L HA -0.062 4.278 4.340 -0.000 0.000 0.213 236 L C 1.984 178.875 176.870 0.034 0.000 1.100 236 L CA 1.471 56.331 54.840 0.034 0.000 0.765 236 L CB -0.404 41.670 42.059 0.025 0.000 0.904 236 L HN 0.894 nan 8.230 nan 0.000 0.437 237 Y N 0.846 121.138 120.300 -0.014 0.000 2.109 237 Y HA -0.270 4.280 4.550 -0.000 0.000 0.285 237 Y C 2.521 178.410 175.900 -0.018 0.000 1.131 237 Y CA 2.190 60.283 58.100 -0.012 0.000 1.121 237 Y CB -0.143 38.311 38.460 -0.011 0.000 0.987 237 Y HN 0.231 nan 8.280 nan 0.000 0.495 238 E N -0.367 119.948 120.200 0.190 0.000 2.085 238 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 238 E C 2.301 178.904 176.600 0.004 0.000 0.994 238 E CA 1.112 57.559 56.400 0.078 0.000 0.801 238 E CB -0.377 29.334 29.700 0.017 0.000 0.743 238 E HN 0.523 nan 8.360 nan 0.000 0.453 239 A N 1.574 124.393 122.820 -0.002 0.000 1.908 239 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 239 A C 2.125 179.713 177.584 0.007 0.000 1.181 239 A CA 1.747 53.779 52.037 -0.009 0.000 0.627 239 A CB -0.508 18.504 19.000 0.020 0.000 0.818 239 A HN 0.133 nan 8.150 nan 0.000 0.445 240 R N -0.388 120.101 120.500 -0.019 0.000 2.070 240 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 240 R C 2.071 178.360 176.300 -0.019 0.000 1.137 240 R CA 1.894 57.970 56.100 -0.040 0.000 0.945 240 R CB -0.438 29.791 30.300 -0.118 0.000 0.845 240 R HN 0.513 nan 8.270 nan 0.000 0.430 241 N N 0.160 118.850 118.700 -0.015 0.000 2.205 241 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 241 N C 1.653 177.178 175.510 0.025 0.000 1.015 241 N CA 1.455 54.514 53.050 0.015 0.000 0.862 241 N CB 0.075 38.595 38.487 0.055 0.000 0.986 241 N HN 0.254 nan 8.380 nan 0.000 0.429 242 R N -1.197 119.303 120.500 0.000 0.000 2.062 242 R HA 0.052 4.392 4.340 -0.000 0.000 0.226 242 R C 1.967 178.359 176.300 0.153 0.000 1.125 242 R CA 1.529 57.618 56.100 -0.017 0.000 0.966 242 R CB -0.527 29.601 30.300 -0.285 0.000 0.861 242 R HN 0.175 nan 8.270 nan 0.000 0.433 243 T N 1.767 116.425 114.554 0.175 0.000 2.746 243 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 243 T C 1.840 176.599 174.700 0.098 0.000 1.039 243 T CA 1.080 63.291 62.100 0.185 0.000 1.142 243 T CB -0.104 68.816 68.868 0.088 0.000 0.866 243 T HN 0.111 nan 8.240 nan 0.000 0.444 244 L N 0.889 122.149 121.223 0.062 0.000 2.056 244 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 244 L C 2.567 179.474 176.870 0.062 0.000 1.078 244 L CA 0.887 55.752 54.840 0.042 0.000 0.749 244 L CB -0.573 41.498 42.059 0.020 0.000 0.901 244 L HN 0.176 nan 8.230 nan 0.000 0.433 245 N N 0.273 119.022 118.700 0.081 0.000 2.166 245 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 245 N C 1.778 177.363 175.510 0.124 0.000 1.019 245 N CA 1.086 54.192 53.050 0.094 0.000 0.856 245 N CB -0.321 38.226 38.487 0.100 0.000 0.993 245 N HN 0.151 nan 8.380 nan 0.000 0.426 246 L N 1.042 122.365 121.223 0.167 0.000 2.046 246 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 246 L C 2.082 179.014 176.870 0.104 0.000 1.077 246 L CA 1.477 56.423 54.840 0.176 0.000 0.747 246 L CB -0.907 41.285 42.059 0.221 0.000 0.896 246 L HN 0.121 nan 8.230 nan 0.000 0.432 247 A N -0.386 122.477 122.820 0.072 0.000 1.851 247 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 247 A C 2.464 180.075 177.584 0.045 0.000 1.195 247 A CA 2.245 54.307 52.037 0.042 0.000 0.622 247 A CB -0.761 18.253 19.000 0.022 0.000 0.831 247 A HN 0.499 nan 8.150 nan 0.000 0.444 248 K N -0.374 120.054 120.400 0.047 0.000 2.009 248 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 248 K C 1.885 178.511 176.600 0.042 0.000 1.049 248 K CA 1.742 58.052 56.287 0.039 0.000 0.929 248 K CB -0.423 32.099 32.500 0.036 0.000 0.714 248 K HN 0.438 nan 8.250 nan 0.000 0.440 249 L N 0.754 122.013 121.223 0.060 0.000 2.263 249 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 249 L C 1.917 178.822 176.870 0.058 0.000 1.111 249 L CA 1.673 56.550 54.840 0.061 0.000 0.773 249 L CB -0.472 41.650 42.059 0.105 0.000 0.906 249 L HN 0.470 nan 8.230 nan 0.000 0.439 250 T N -4.606 109.984 114.554 0.061 0.000 3.129 250 T HA 0.353 4.703 4.350 -0.000 0.000 0.267 250 T C 1.213 175.938 174.700 0.041 0.000 1.018 250 T CA 0.194 62.327 62.100 0.056 0.000 0.903 250 T CB 0.684 69.593 68.868 0.068 0.000 1.067 250 T HN 0.350 nan 8.240 nan 0.000 0.549 251 G N 0.347 109.167 108.800 0.033 0.000 2.221 251 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 251 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 251 G C 0.624 175.539 174.900 0.025 0.000 1.041 251 G CA 0.078 45.193 45.100 0.025 0.000 0.807 251 G HN 0.629 nan 8.290 nan 0.000 0.502 252 c N 0.861 119.478 118.600 0.028 0.000 2.974 252 c HA 0.465 5.035 4.570 -0.000 0.000 0.282 252 c C 1.696 175.795 174.090 0.016 0.000 1.292 252 c CA 0.232 56.575 56.329 0.024 0.000 1.710 252 c CB -0.823 41.704 42.510 0.028 0.000 2.036 252 c HN 0.638 nan 8.230 nan 0.000 0.629 253 S N 1.600 117.310 115.700 0.016 0.000 2.552 253 S HA 0.372 4.842 4.470 -0.000 0.000 0.289 253 S C -0.033 174.572 174.600 0.007 0.000 1.304 253 S CA 0.618 58.825 58.200 0.011 0.000 1.063 253 S CB 0.392 63.599 63.200 0.013 0.000 0.848 253 S HN 0.540 nan 8.310 nan 0.000 0.499 254 R N 0.775 121.277 120.500 0.003 0.000 2.629 254 R HA 0.228 4.567 4.340 -0.000 0.000 0.266 254 R C 0.521 176.820 176.300 -0.002 0.000 1.051 254 R CA -0.605 55.496 56.100 0.002 0.000 0.895 254 R CB 0.737 31.039 30.300 0.002 0.000 1.246 254 R HN 0.636 nan 8.270 nan 0.000 0.459 255 E N 0.468 120.668 120.200 -0.001 0.000 2.085 255 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 255 E C 0.300 176.897 176.600 -0.006 0.000 0.994 255 E CA 0.979 57.377 56.400 -0.003 0.000 0.801 255 E CB -0.005 29.694 29.700 -0.002 0.000 0.743 255 E HN 0.287 nan 8.360 nan 0.000 0.453 256 N N 1.279 119.977 118.700 -0.005 0.000 2.422 256 N HA -0.040 4.700 4.740 -0.000 0.000 0.264 256 N C 0.354 175.858 175.510 -0.010 0.000 1.063 256 N CA 0.195 53.242 53.050 -0.006 0.000 0.959 256 N CB 1.071 39.556 38.487 -0.003 0.000 1.087 256 N HN 0.094 nan 8.380 nan 0.000 0.483 257 E N 1.791 121.983 120.200 -0.014 0.000 2.110 257 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 257 E C 0.892 177.477 176.600 -0.024 0.000 0.988 257 E CA 1.382 57.769 56.400 -0.022 0.000 0.804 257 E CB 0.073 29.758 29.700 -0.025 0.000 0.745 257 E HN 0.652 nan 8.360 nan 0.000 0.458 258 T N 1.062 115.606 114.554 -0.016 0.000 2.962 258 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 258 T C 1.569 176.266 174.700 -0.005 0.000 1.088 258 T CA 0.898 62.991 62.100 -0.011 0.000 1.127 258 T CB -0.061 68.805 68.868 -0.004 0.000 0.883 258 T HN 0.197 nan 8.240 nan 0.000 0.493 259 E N 0.291 120.489 120.200 -0.004 0.000 2.216 259 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 259 E C 1.983 178.584 176.600 0.001 0.000 0.988 259 E CA 0.388 56.790 56.400 0.002 0.000 0.834 259 E CB -0.090 29.612 29.700 0.003 0.000 0.772 259 E HN 0.496 nan 8.360 nan 0.000 0.479 260 I N 1.026 121.590 120.570 -0.010 0.000 2.179 260 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 260 I C 2.043 178.146 176.117 -0.024 0.000 1.088 260 I CA 0.688 61.978 61.300 -0.018 0.000 1.357 260 I CB -0.217 37.763 38.000 -0.034 0.000 1.051 260 I HN 0.161 nan 8.210 nan 0.000 0.409 261 I N 1.140 121.686 120.570 -0.040 0.000 2.226 261 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 261 I C 2.420 178.571 176.117 0.056 0.000 1.100 261 I CA 1.623 62.901 61.300 -0.037 0.000 1.374 261 I CB -1.310 36.661 38.000 -0.047 0.000 1.057 261 I HN 0.267 nan 8.210 nan 0.000 0.413 262 K N 0.166 120.591 120.400 0.043 0.000 2.063 262 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 262 K C 2.364 179.000 176.600 0.060 0.000 1.048 262 K CA 1.758 58.077 56.287 0.054 0.000 0.928 262 K CB -0.572 31.948 32.500 0.033 0.000 0.713 262 K HN 0.390 nan 8.250 nan 0.000 0.442 263 c N 1.438 120.066 118.600 0.046 0.000 2.432 263 c HA -0.075 4.495 4.570 -0.000 0.000 0.277 263 c C 2.484 176.619 174.090 0.074 0.000 1.249 263 c CA 0.624 56.981 56.329 0.047 0.000 1.725 263 c CB -0.974 41.556 42.510 0.032 0.000 2.028 263 c HN 0.416 nan 8.230 nan 0.000 0.477 264 L N 0.482 121.763 121.223 0.097 0.000 2.127 264 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 264 L C 2.890 179.905 176.870 0.242 0.000 1.089 264 L CA 1.424 56.370 54.840 0.176 0.000 0.757 264 L CB -0.603 41.558 42.059 0.170 0.000 0.899 264 L HN 0.381 nan 8.230 nan 0.000 0.434 265 R N -0.252 120.377 120.500 0.215 0.000 2.316 265 R HA -0.054 4.286 4.340 -0.000 0.000 0.202 265 R C 1.231 177.563 176.300 0.054 0.000 1.029 265 R CA 0.520 56.697 56.100 0.128 0.000 1.018 265 R CB -0.243 30.124 30.300 0.111 0.000 0.888 265 R HN 0.467 nan 8.270 nan 0.000 0.471 266 N N 0.288 119.023 118.700 0.059 0.000 2.356 266 N HA -0.001 4.739 4.740 -0.000 0.000 0.178 266 N C 0.045 175.574 175.510 0.031 0.000 1.075 266 N CA 0.433 53.504 53.050 0.034 0.000 0.889 266 N CB 0.392 38.898 38.487 0.032 0.000 0.999 266 N HN -0.021 nan 8.380 nan 0.000 0.464 267 K N 1.699 122.127 120.400 0.045 0.000 2.258 267 K HA 0.101 4.421 4.320 -0.000 0.000 0.264 267 K C -0.192 176.420 176.600 0.021 0.000 1.007 267 K CA -0.112 56.200 56.287 0.041 0.000 0.941 267 K CB 0.539 33.076 32.500 0.063 0.000 0.966 267 K HN -0.005 nan 8.250 nan 0.000 0.480 268 D N 1.976 122.387 120.400 0.018 0.000 2.304 268 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 268 D C -1.460 174.842 176.300 0.003 0.000 1.089 268 D CA -1.937 52.066 54.000 0.005 0.000 0.910 268 D CB 0.731 41.537 40.800 0.009 0.000 1.199 268 D HN 0.088 nan 8.370 nan 0.000 0.426 269 P HA -0.218 nan 4.420 nan 0.000 0.218 269 P C 1.311 178.616 177.300 0.007 0.000 1.154 269 P CA 1.306 64.394 63.100 -0.020 0.000 0.872 269 P CB 0.376 32.058 31.700 -0.030 0.000 0.790 270 Q N -0.498 119.312 119.800 0.016 0.000 2.170 270 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 270 Q C 2.123 178.152 176.000 0.047 0.000 0.976 270 Q CA 1.531 57.352 55.803 0.030 0.000 0.858 270 Q CB -0.486 28.268 28.738 0.027 0.000 0.907 270 Q HN 0.438 nan 8.270 nan 0.000 0.433 271 E N -0.268 119.960 120.200 0.047 0.000 2.152 271 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 271 E C 1.966 178.614 176.600 0.080 0.000 0.983 271 E CA 0.519 56.958 56.400 0.063 0.000 0.818 271 E CB -0.005 29.728 29.700 0.055 0.000 0.758 271 E HN 0.317 nan 8.360 nan 0.000 0.467 272 I N 0.647 121.258 120.570 0.068 0.000 2.202 272 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 272 I C 2.321 178.484 176.117 0.076 0.000 1.091 272 I CA 0.810 62.156 61.300 0.076 0.000 1.368 272 I CB -0.180 37.859 38.000 0.066 0.000 1.058 272 I HN 0.208 nan 8.210 nan 0.000 0.410 273 L N 0.051 121.311 121.223 0.061 0.000 2.012 273 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 273 L C 2.623 179.543 176.870 0.083 0.000 1.073 273 L CA 1.221 56.100 54.840 0.065 0.000 0.748 273 L CB -0.579 41.509 42.059 0.048 0.000 0.891 273 L HN 0.277 nan 8.230 nan 0.000 0.431 274 L N 0.172 121.454 121.223 0.098 0.000 2.081 274 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 274 L C 1.753 178.753 176.870 0.217 0.000 1.080 274 L CA 1.971 56.895 54.840 0.140 0.000 0.754 274 L CB -0.379 41.767 42.059 0.146 0.000 0.893 274 L HN 0.284 nan 8.230 nan 0.000 0.433 275 N N -1.032 117.802 118.700 0.223 0.000 2.412 275 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 275 N C 1.339 177.009 175.510 0.266 0.000 1.101 275 N CA 0.318 53.563 53.050 0.325 0.000 0.881 275 N CB 0.109 38.752 38.487 0.259 0.000 0.969 275 N HN 0.435 nan 8.380 nan 0.000 0.459 276 E N 0.934 121.249 120.200 0.192 0.000 2.085 276 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 276 E C 1.975 178.652 176.600 0.128 0.000 0.994 276 E CA 1.117 57.682 56.400 0.275 0.000 0.801 276 E CB -0.113 29.746 29.700 0.265 0.000 0.743 276 E HN 0.430 nan 8.360 nan 0.000 0.453 277 A N 1.063 123.816 122.820 -0.112 0.000 1.917 277 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 277 A C 1.784 179.164 177.584 -0.339 0.000 1.182 277 A CA 1.371 53.199 52.037 -0.348 0.000 0.633 277 A CB -0.860 17.715 19.000 -0.708 0.000 0.819 277 A HN 0.247 nan 8.150 nan 0.000 0.448 278 F N 0.053 120.055 119.950 0.087 0.000 2.811 278 F HA 0.058 4.585 4.527 -0.000 0.000 0.301 278 F C 1.990 177.829 175.800 0.065 0.000 1.151 278 F CA 0.501 58.541 58.000 0.065 0.000 1.412 278 F CB -0.266 38.767 39.000 0.055 0.000 1.113 278 F HN 0.144 nan 8.300 nan 0.000 0.579 279 V N -1.521 118.507 119.914 0.190 0.000 3.078 279 V HA -0.025 4.095 4.120 -0.000 0.000 0.265 279 V C 0.682 176.812 176.094 0.060 0.000 1.122 279 V CA 0.401 62.782 62.300 0.135 0.000 1.141 279 V CB -1.476 30.424 31.823 0.128 0.000 0.735 279 V HN 0.092 nan 8.190 nan 0.000 0.498 280 V N -2.659 117.286 119.914 0.052 0.000 2.459 280 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 280 V C -0.457 175.691 176.094 0.091 0.000 1.029 280 V CA -1.492 60.833 62.300 0.043 0.000 0.874 280 V CB 0.940 32.767 31.823 0.008 0.000 0.985 280 V HN 0.143 nan 8.190 nan 0.000 0.438 281 P HA -0.182 nan 4.420 nan 0.000 0.215 281 P C 0.061 177.444 177.300 0.138 0.000 1.163 281 P CA 1.605 64.766 63.100 0.101 0.000 0.894 281 P CB 0.243 32.000 31.700 0.095 0.000 0.791 282 Y N -0.536 119.779 120.300 0.025 0.000 2.331 282 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 282 Y C 0.229 176.122 175.900 -0.012 0.000 1.020 282 Y CA -1.025 57.083 58.100 0.013 0.000 1.136 282 Y CB 1.743 40.212 38.460 0.015 0.000 1.157 282 Y HN -0.042 nan 8.280 nan 0.000 0.444 283 G N 1.838 110.809 108.800 0.284 0.000 2.583 283 G HA2 0.565 4.525 3.960 -0.000 0.000 0.312 283 G HA3 0.565 4.525 3.960 -0.000 0.000 0.312 283 G C -0.532 174.327 174.900 -0.068 0.000 1.275 283 G CA -0.469 44.664 45.100 0.055 0.000 1.022 283 G HN 0.538 nan 8.290 nan 0.000 0.501 284 T N -3.055 111.419 114.554 -0.134 0.000 2.888 284 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 284 T C -2.138 172.456 174.700 -0.176 0.000 1.063 284 T CA -1.510 60.437 62.100 -0.255 0.000 1.010 284 T CB 2.296 70.982 68.868 -0.304 0.000 1.214 284 T HN 0.177 nan 8.240 nan 0.000 0.533 285 P HA 0.161 nan 4.420 nan 0.000 0.234 285 P C 0.710 178.014 177.300 0.006 0.000 1.167 285 P CA 0.467 63.556 63.100 -0.019 0.000 0.763 285 P CB -0.067 31.708 31.700 0.125 0.000 0.835 286 L N -1.398 119.757 121.223 -0.113 0.000 2.910 286 L HA 0.188 4.527 4.340 -0.000 0.000 0.252 286 L C 0.640 177.411 176.870 -0.166 0.000 1.195 286 L CA 0.026 54.714 54.840 -0.253 0.000 1.003 286 L CB 0.080 41.868 42.059 -0.452 0.000 1.328 286 L HN -0.264 nan 8.230 nan 0.000 0.540 287 S N -0.020 115.621 115.700 -0.099 0.000 2.549 287 S HA 0.197 4.667 4.470 -0.000 0.000 0.286 287 S C 0.202 174.788 174.600 -0.023 0.000 1.314 287 S CA -0.124 58.042 58.200 -0.056 0.000 1.062 287 S CB 1.205 64.376 63.200 -0.048 0.000 0.865 287 S HN -0.051 nan 8.310 nan 0.000 0.498 288 V N 5.600 125.519 119.914 0.008 0.000 2.266 288 V HA 0.168 4.288 4.120 -0.000 0.000 0.266 288 V C 0.869 176.952 176.094 -0.019 0.000 1.036 288 V CA -0.715 61.617 62.300 0.053 0.000 0.828 288 V CB 0.604 32.518 31.823 0.152 0.000 1.081 288 V HN 0.789 nan 8.190 nan 0.000 0.449 289 N N 2.767 121.446 118.700 -0.034 0.000 2.061 289 N HA -0.117 4.622 4.740 -0.000 0.000 0.193 289 N C 0.157 175.371 175.510 -0.493 0.000 1.030 289 N CA 1.782 54.704 53.050 -0.213 0.000 0.856 289 N CB -0.032 38.404 38.487 -0.086 0.000 1.023 289 N HN 0.523 nan 8.380 nan 0.000 0.424 290 F N -0.057 119.934 119.950 0.069 0.000 2.434 290 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 290 F C 0.834 176.614 175.800 -0.034 0.000 1.115 290 F CA -0.770 57.282 58.000 0.087 0.000 1.010 290 F CB 1.813 40.927 39.000 0.191 0.000 1.234 290 F HN -0.113 nan 8.300 nan 0.000 0.439 291 G N 2.401 111.134 108.800 -0.111 0.000 3.176 291 G HA2 0.667 4.627 3.960 -0.000 0.000 0.272 291 G HA3 0.667 4.627 3.960 -0.000 0.000 0.272 291 G C -3.178 171.353 174.900 -0.616 0.000 1.349 291 G CA -2.163 42.534 45.100 -0.672 0.000 0.953 291 G HN 0.131 nan 8.290 nan 0.000 0.559 292 P HA 0.222 nan 4.420 nan 0.000 0.265 292 P C -0.083 177.097 177.300 -0.199 0.000 1.187 292 P CA 0.384 63.216 63.100 -0.446 0.000 0.766 292 P CB 0.813 32.172 31.700 -0.567 0.000 0.820 293 T N -1.775 112.739 114.554 -0.067 0.000 2.883 293 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 293 T C -0.491 174.205 174.700 -0.007 0.000 1.117 293 T CA -0.876 61.207 62.100 -0.029 0.000 1.006 293 T CB 0.645 69.526 68.868 0.023 0.000 1.191 293 T HN -0.041 nan 8.240 nan 0.000 0.508 294 V N 3.290 123.202 119.914 -0.004 0.000 2.352 294 V HA 0.171 4.291 4.120 -0.000 0.000 0.253 294 V C 0.904 177.019 176.094 0.035 0.000 1.083 294 V CA -0.095 62.209 62.300 0.007 0.000 0.993 294 V CB -0.333 31.485 31.823 -0.007 0.000 1.111 294 V HN 1.046 nan 8.190 nan 0.000 0.490 295 D N 2.944 123.386 120.400 0.069 0.000 2.350 295 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 295 D C 1.522 177.878 176.300 0.094 0.000 1.031 295 D CA 0.717 54.774 54.000 0.094 0.000 0.861 295 D CB 0.436 41.326 40.800 0.151 0.000 0.926 295 D HN 0.698 nan 8.370 nan 0.000 0.520 296 G N 0.601 109.448 108.800 0.078 0.000 2.162 296 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 296 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 296 G C 0.480 175.438 174.900 0.096 0.000 0.976 296 G CA 0.713 45.852 45.100 0.065 0.000 0.655 296 G HN 0.529 nan 8.290 nan 0.000 0.533 297 D N -1.474 119.026 120.400 0.166 0.000 3.106 297 D HA 0.207 4.847 4.640 -0.000 0.000 0.216 297 D C 1.731 178.207 176.300 0.293 0.000 1.540 297 D CA 0.472 54.623 54.000 0.252 0.000 1.389 297 D CB -0.504 40.508 40.800 0.354 0.000 1.080 297 D HN 0.144 nan 8.370 nan 0.000 0.270 298 F N 1.211 121.277 119.950 0.193 0.000 2.146 298 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 298 F C 0.630 176.375 175.800 -0.092 0.000 1.096 298 F CA 0.927 58.859 58.000 -0.113 0.000 1.275 298 F CB 0.383 39.023 39.000 -0.601 0.000 1.008 298 F HN -0.053 nan 8.300 nan 0.000 0.480 299 L N 1.034 122.333 121.223 0.127 0.000 2.343 299 L HA 0.208 4.548 4.340 -0.000 0.000 0.278 299 L C 0.964 177.840 176.870 0.009 0.000 0.996 299 L CA -0.128 54.728 54.840 0.027 0.000 0.831 299 L CB 1.615 43.717 42.059 0.070 0.000 1.232 299 L HN 0.129 nan 8.230 nan 0.000 0.413 300 T N -1.205 113.331 114.554 -0.031 0.000 3.100 300 T HA 0.112 4.462 4.350 -0.000 0.000 0.253 300 T C 0.242 174.927 174.700 -0.025 0.000 1.118 300 T CA 0.127 62.216 62.100 -0.019 0.000 1.058 300 T CB 0.164 69.015 68.868 -0.029 0.000 0.953 300 T HN 0.526 nan 8.240 nan 0.000 0.515 301 D N -0.515 119.860 120.400 -0.041 0.000 2.710 301 D HA 0.253 4.893 4.640 -0.000 0.000 0.276 301 D C -1.070 175.194 176.300 -0.060 0.000 1.267 301 D CA -0.764 53.211 54.000 -0.040 0.000 0.772 301 D CB 1.097 41.872 40.800 -0.042 0.000 1.299 301 D HN 0.124 nan 8.370 nan 0.000 0.421 302 M N 2.542 122.113 119.600 -0.049 0.000 2.290 302 M HA 0.093 4.573 4.480 -0.000 0.000 0.356 302 M C -1.292 174.946 176.300 -0.103 0.000 1.448 302 M CA -0.759 54.504 55.300 -0.062 0.000 0.993 302 M CB 0.462 33.042 32.600 -0.033 0.000 1.934 302 M HN 0.251 nan 8.290 nan 0.000 0.461 303 P HA -0.236 nan 4.420 nan 0.000 0.217 303 P C 0.584 177.771 177.300 -0.188 0.000 1.148 303 P CA 1.584 64.472 63.100 -0.354 0.000 0.828 303 P CB -0.274 31.032 31.700 -0.657 0.000 0.783 304 D N 0.480 120.859 120.400 -0.035 0.000 2.123 304 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 304 D C 2.137 178.478 176.300 0.068 0.000 0.992 304 D CA 1.038 55.087 54.000 0.081 0.000 0.833 304 D CB -1.106 39.737 40.800 0.072 0.000 0.954 304 D HN 0.263 nan 8.370 nan 0.000 0.455 305 I N 0.560 121.141 120.570 0.019 0.000 2.252 305 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 305 I C 2.718 178.844 176.117 0.015 0.000 1.102 305 I CA 0.663 61.976 61.300 0.020 0.000 1.385 305 I CB -0.267 37.731 38.000 -0.002 0.000 1.064 305 I HN -0.070 nan 8.210 nan 0.000 0.414 306 L N 0.024 121.237 121.223 -0.017 0.000 2.083 306 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 306 L C 2.591 179.518 176.870 0.095 0.000 1.083 306 L CA 0.937 55.767 54.840 -0.016 0.000 0.752 306 L CB -0.563 41.460 42.059 -0.059 0.000 0.899 306 L HN 0.290 nan 8.230 nan 0.000 0.433 307 L N 0.454 121.779 121.223 0.169 0.000 2.005 307 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 307 L C 2.508 179.548 176.870 0.283 0.000 1.072 307 L CA 1.964 56.993 54.840 0.315 0.000 0.744 307 L CB -0.616 41.671 42.059 0.380 0.000 0.895 307 L HN 0.201 nan 8.230 nan 0.000 0.433 308 E N -0.264 120.063 120.200 0.213 0.000 2.118 308 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 308 E C 1.720 178.478 176.600 0.264 0.000 0.992 308 E CA 1.653 58.194 56.400 0.235 0.000 0.804 308 E CB -0.343 29.453 29.700 0.161 0.000 0.741 308 E HN 0.597 nan 8.360 nan 0.000 0.458 309 L N -0.925 120.351 121.223 0.089 0.000 2.653 309 L HA 0.329 4.669 4.340 -0.000 0.000 0.231 309 L C 1.122 177.650 176.870 -0.570 0.000 1.153 309 L CA 0.144 54.971 54.840 -0.023 0.000 0.933 309 L CB -0.070 41.966 42.059 -0.038 0.000 1.175 309 L HN 0.378 nan 8.230 nan 0.000 0.473 310 G N 0.414 108.660 108.800 -0.923 0.000 2.198 310 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 310 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 310 G C 0.241 174.182 174.900 -1.598 0.000 1.025 310 G CA -0.089 43.681 45.100 -2.217 0.000 0.769 310 G HN 0.385 nan 8.290 nan 0.000 0.507 311 Q N -0.377 118.969 119.800 -0.757 0.000 2.673 311 Q HA 0.568 4.908 4.340 -0.000 0.000 0.224 311 Q C 0.031 175.912 176.000 -0.199 0.000 1.226 311 Q CA 0.039 55.561 55.803 -0.469 0.000 1.019 311 Q CB -0.309 28.287 28.738 -0.237 0.000 1.312 311 Q HN 0.880 nan 8.270 nan 0.000 0.566 312 F N -2.184 117.667 119.950 -0.165 0.000 2.741 312 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 312 F C -0.436 175.387 175.800 0.039 0.000 1.149 312 F CA -1.673 56.330 58.000 0.004 0.000 0.930 312 F CB 1.001 40.078 39.000 0.128 0.000 1.312 312 F HN -0.071 nan 8.300 nan 0.000 0.450 313 K N 2.002 122.650 120.400 0.413 0.000 2.447 313 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 313 K C -0.728 176.059 176.600 0.312 0.000 1.031 313 K CA -0.293 56.133 56.287 0.232 0.000 1.019 313 K CB 0.494 32.990 32.500 -0.007 0.000 0.918 313 K HN 0.513 nan 8.250 nan 0.000 0.476 314 K N 3.394 123.880 120.400 0.144 0.000 2.284 314 K HA 0.178 4.498 4.320 -0.000 0.000 0.287 314 K C -0.120 176.580 176.600 0.167 0.000 1.081 314 K CA -0.143 56.229 56.287 0.141 0.000 0.910 314 K CB 1.210 33.731 32.500 0.036 0.000 1.088 314 K HN 0.803 nan 8.250 nan 0.000 0.478 315 T N 1.144 115.892 114.554 0.322 0.000 2.677 315 T HA 0.232 4.582 4.350 -0.000 0.000 0.305 315 T C -1.476 173.452 174.700 0.380 0.000 1.569 315 T CA -0.683 61.563 62.100 0.243 0.000 0.984 315 T CB 0.779 69.720 68.868 0.121 0.000 1.629 315 T HN 0.356 nan 8.240 nan 0.000 0.494 316 Q N 1.289 121.251 119.800 0.271 0.000 2.299 316 Q HA 0.710 5.050 4.340 -0.000 0.000 0.246 316 Q C -0.080 176.199 176.000 0.466 0.000 0.935 316 Q CA -0.306 55.721 55.803 0.373 0.000 0.887 316 Q CB 0.753 29.691 28.738 0.333 0.000 1.223 316 Q HN 0.659 nan 8.270 nan 0.000 0.439 317 I N -1.511 119.292 120.570 0.388 0.000 2.730 317 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 317 I C -1.360 174.702 176.117 -0.092 0.000 1.089 317 I CA -1.368 60.015 61.300 0.138 0.000 1.041 317 I CB 1.817 39.669 38.000 -0.247 0.000 1.235 317 I HN 0.502 nan 8.210 nan 0.000 0.423 318 L N 5.915 126.845 121.223 -0.487 0.000 2.349 318 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 318 L C -1.490 175.154 176.870 -0.376 0.000 0.996 318 L CA -0.593 53.837 54.840 -0.684 0.000 0.825 318 L CB 1.693 42.840 42.059 -1.519 0.000 1.243 318 L HN 0.590 nan 8.230 nan 0.000 0.412 319 V N 3.695 123.445 119.914 -0.273 0.000 2.789 319 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 319 V C 0.164 175.688 176.094 -0.951 0.000 1.073 319 V CA -0.333 61.727 62.300 -0.399 0.000 0.921 319 V CB 1.755 33.422 31.823 -0.260 0.000 1.009 319 V HN 0.903 nan 8.190 nan 0.000 0.426 320 G N 1.396 109.486 108.800 -1.183 0.000 2.623 320 G HA2 0.822 4.782 3.960 -0.000 0.000 0.290 320 G HA3 0.822 4.782 3.960 -0.000 0.000 0.290 320 G C -1.422 172.867 174.900 -1.019 0.000 1.437 320 G CA -0.000 43.789 45.100 -2.184 0.000 0.798 320 G HN 1.417 nan 8.290 nan 0.000 0.488 321 V N -2.441 117.109 119.914 -0.607 0.000 3.206 321 V HA 0.793 4.912 4.120 -0.000 0.000 0.305 321 V C -1.262 174.916 176.094 0.140 0.000 1.257 321 V CA -1.509 60.769 62.300 -0.037 0.000 1.057 321 V CB 1.898 33.819 31.823 0.163 0.000 1.075 321 V HN 0.631 nan 8.190 nan 0.000 0.443 322 N N 0.877 119.662 118.700 0.143 0.000 2.466 322 N HA 0.439 5.179 4.740 -0.000 0.000 0.294 322 N C 0.552 176.068 175.510 0.010 0.000 1.129 322 N CA -0.520 52.608 53.050 0.131 0.000 0.931 322 N CB 1.911 40.496 38.487 0.163 0.000 1.193 322 N HN 0.949 nan 8.380 nan 0.000 0.500 323 K N 0.146 120.433 120.400 -0.189 0.000 2.103 323 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 323 K C -0.587 176.075 176.600 0.103 0.000 1.048 323 K CA 1.320 57.526 56.287 -0.135 0.000 0.930 323 K CB 0.203 32.580 32.500 -0.204 0.000 0.716 323 K HN 0.505 nan 8.250 nan 0.000 0.444 324 D N 1.064 121.508 120.400 0.074 0.000 2.943 324 D HA 0.028 4.668 4.640 -0.000 0.000 0.347 324 D C 0.223 176.563 176.300 0.066 0.000 1.305 324 D CA -0.082 53.973 54.000 0.092 0.000 0.870 324 D CB 1.097 41.935 40.800 0.063 0.000 1.081 324 D HN 0.178 nan 8.370 nan 0.000 0.492 325 E N 0.583 120.832 120.200 0.082 0.000 2.097 325 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 325 E C 2.000 178.626 176.600 0.043 0.000 1.000 325 E CA 0.960 57.363 56.400 0.004 0.000 0.804 325 E CB 0.003 29.698 29.700 -0.008 0.000 0.740 325 E HN 0.404 nan 8.360 nan 0.000 0.454 326 G N 1.087 109.956 108.800 0.115 0.000 2.511 326 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 326 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 326 G C 1.719 176.689 174.900 0.118 0.000 1.133 326 G CA 1.277 46.461 45.100 0.139 0.000 0.792 326 G HN 0.393 nan 8.290 nan 0.000 0.539 327 T N -0.176 114.406 114.554 0.047 0.000 2.720 327 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 327 T C 2.586 177.202 174.700 -0.140 0.000 1.037 327 T CA 1.699 63.809 62.100 0.016 0.000 1.144 327 T CB -0.511 68.334 68.868 -0.038 0.000 0.864 327 T HN 0.317 nan 8.240 nan 0.000 0.444 328 A N 1.169 123.783 122.820 -0.343 0.000 1.986 328 A HA 0.037 4.356 4.320 -0.000 0.000 0.220 328 A C 1.948 179.271 177.584 -0.434 0.000 1.171 328 A CA 1.536 53.200 52.037 -0.622 0.000 0.640 328 A CB -1.132 17.340 19.000 -0.880 0.000 0.811 328 A HN 0.611 nan 8.150 nan 0.000 0.451 329 F N -0.402 119.536 119.950 -0.020 0.000 2.615 329 F HA 0.143 4.670 4.527 -0.000 0.000 0.297 329 F C 1.793 177.794 175.800 0.336 0.000 1.124 329 F CA 0.306 58.404 58.000 0.163 0.000 1.451 329 F CB -0.337 38.738 39.000 0.125 0.000 1.103 329 F HN 0.072 nan 8.300 nan 0.000 0.569 330 L N 0.116 121.501 121.223 0.270 0.000 2.191 330 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 330 L C 2.112 179.099 176.870 0.196 0.000 1.103 330 L CA 0.858 55.742 54.840 0.073 0.000 0.769 330 L CB -0.755 41.035 42.059 -0.448 0.000 0.908 330 L HN 0.182 nan 8.230 nan 0.000 0.438 331 V N -5.607 114.494 119.914 0.312 0.000 3.623 331 V HA -0.064 4.056 4.120 -0.000 0.000 0.271 331 V C 0.869 177.063 176.094 0.167 0.000 1.248 331 V CA 0.285 62.774 62.300 0.315 0.000 1.156 331 V CB -1.104 30.909 31.823 0.317 0.000 0.870 331 V HN 0.255 nan 8.190 nan 0.000 0.453 332 Y N 1.840 122.291 120.300 0.252 0.000 2.811 332 Y HA 0.705 5.255 4.550 -0.000 0.000 0.330 332 Y C 1.572 177.525 175.900 0.088 0.000 1.081 332 Y CA 0.156 58.360 58.100 0.173 0.000 1.408 332 Y CB 0.649 39.202 38.460 0.156 0.000 1.235 332 Y HN 0.373 nan 8.280 nan 0.000 0.529 333 G N -1.003 107.906 108.800 0.182 0.000 2.977 333 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.211 333 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.211 333 G C 0.138 175.093 174.900 0.092 0.000 0.994 333 G CA -0.343 44.811 45.100 0.089 0.000 0.795 333 G HN 0.434 nan 8.290 nan 0.000 0.518 334 A N 2.519 125.440 122.820 0.169 0.000 2.409 334 A HA 0.677 4.997 4.320 -0.000 0.000 0.267 334 A C -1.613 176.211 177.584 0.401 0.000 1.127 334 A CA -0.909 51.284 52.037 0.261 0.000 0.795 334 A CB 0.132 19.264 19.000 0.219 0.000 1.061 334 A HN 0.187 nan 8.150 nan 0.000 0.502 335 P HA 0.196 nan 4.420 nan 0.000 0.268 335 P C 0.876 178.310 177.300 0.222 0.000 1.205 335 P CA 1.372 64.610 63.100 0.231 0.000 0.771 335 P CB 0.949 32.739 31.700 0.151 0.000 0.858 336 G N 1.275 110.134 108.800 0.099 0.000 2.179 336 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 336 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 336 G C -0.196 174.574 174.900 -0.216 0.000 0.977 336 G CA -0.312 44.741 45.100 -0.078 0.000 0.641 336 G HN 0.431 nan 8.290 nan 0.000 0.533 337 F N 0.910 120.899 119.950 0.065 0.000 2.399 337 F HA 0.775 5.302 4.527 -0.000 0.000 0.328 337 F C 0.690 176.587 175.800 0.161 0.000 1.084 337 F CA -0.016 58.036 58.000 0.087 0.000 1.053 337 F CB 2.270 41.382 39.000 0.186 0.000 1.209 337 F HN 0.166 nan 8.300 nan 0.000 0.502 338 S N 0.942 116.881 115.700 0.398 0.000 2.548 338 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 338 S C 0.107 174.980 174.600 0.454 0.000 1.150 338 S CA -0.903 57.505 58.200 0.347 0.000 0.907 338 S CB 1.135 64.448 63.200 0.188 0.000 1.108 338 S HN 0.755 nan 8.310 nan 0.000 0.459 339 K N 1.661 122.230 120.400 0.282 0.000 2.439 339 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 339 K C -0.060 176.600 176.600 0.101 0.000 1.041 339 K CA 1.107 57.495 56.287 0.170 0.000 0.970 339 K CB -0.114 32.304 32.500 -0.137 0.000 0.773 339 K HN 0.458 nan 8.250 nan 0.000 0.479 340 D N 1.269 121.719 120.400 0.084 0.000 2.358 340 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 340 D C -0.529 175.822 176.300 0.085 0.000 1.123 340 D CA 0.109 54.133 54.000 0.041 0.000 0.833 340 D CB 0.074 40.866 40.800 -0.014 0.000 0.946 340 D HN 0.483 nan 8.370 nan 0.000 0.505 341 N N -0.805 117.988 118.700 0.155 0.000 3.020 341 N HA -0.020 4.720 4.740 -0.000 0.000 0.248 341 N C 0.085 175.670 175.510 0.126 0.000 1.480 341 N CA -0.730 52.380 53.050 0.099 0.000 0.874 341 N CB 0.129 38.632 38.487 0.026 0.000 1.433 341 N HN -0.304 nan 8.380 nan 0.000 0.530 342 N N -0.855 117.853 118.700 0.012 0.000 2.571 342 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 342 N C -0.632 174.581 175.510 -0.495 0.000 1.154 342 N CA 0.554 53.541 53.050 -0.105 0.000 0.907 342 N CB -0.493 37.961 38.487 -0.055 0.000 0.977 342 N HN 0.547 nan 8.380 nan 0.000 0.449 343 S N -0.626 114.798 115.700 -0.461 0.000 3.477 343 S HA -0.147 4.323 4.470 -0.000 0.000 0.357 343 S C -0.003 174.192 174.600 -0.676 0.000 1.083 343 S CA 0.216 58.005 58.200 -0.685 0.000 1.042 343 S CB -1.512 61.017 63.200 -1.118 0.000 0.911 343 S HN 0.424 nan 8.310 nan 0.000 0.490 344 I N 2.370 122.696 120.570 -0.406 0.000 2.671 344 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 344 I C 0.891 176.839 176.117 -0.282 0.000 1.148 344 I CA 0.508 61.634 61.300 -0.290 0.000 1.386 344 I CB -0.961 36.932 38.000 -0.178 0.000 1.406 344 I HN 0.405 nan 8.210 nan 0.000 0.540 345 I N 3.882 124.295 120.570 -0.262 0.000 2.947 345 I HA 0.710 4.880 4.170 -0.000 0.000 0.314 345 I C 0.591 176.676 176.117 -0.054 0.000 1.028 345 I CA -0.713 60.471 61.300 -0.193 0.000 1.077 345 I CB 1.914 39.772 38.000 -0.236 0.000 1.274 345 I HN 0.520 nan 8.210 nan 0.000 0.485 346 T N -0.913 113.588 114.554 -0.088 0.000 2.923 346 T HA 0.376 4.726 4.350 -0.000 0.000 0.281 346 T C 0.882 175.300 174.700 -0.469 0.000 0.995 346 T CA -0.624 61.370 62.100 -0.178 0.000 0.985 346 T CB 1.738 70.536 68.868 -0.117 0.000 1.114 346 T HN 0.836 nan 8.240 nan 0.000 0.548 347 R N 0.248 120.268 120.500 -0.801 0.000 2.091 347 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 347 R C 2.165 178.316 176.300 -0.249 0.000 1.136 347 R CA 1.608 57.127 56.100 -0.968 0.000 0.959 347 R CB -0.351 29.642 30.300 -0.512 0.000 0.856 347 R HN 0.607 nan 8.270 nan 0.000 0.437 348 K N 0.892 121.215 120.400 -0.129 0.000 2.057 348 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 348 K C 1.714 178.340 176.600 0.043 0.000 1.049 348 K CA 1.997 58.279 56.287 -0.009 0.000 0.931 348 K CB -0.013 32.484 32.500 -0.005 0.000 0.714 348 K HN 0.321 nan 8.250 nan 0.000 0.440 349 E N -1.040 119.177 120.200 0.029 0.000 2.072 349 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 349 E C 1.791 178.509 176.600 0.195 0.000 0.985 349 E CA 1.126 57.583 56.400 0.094 0.000 0.801 349 E CB -0.256 29.475 29.700 0.052 0.000 0.750 349 E HN 0.303 nan 8.360 nan 0.000 0.452 350 F N 2.149 122.125 119.950 0.043 0.000 2.091 350 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 350 F C 2.206 178.104 175.800 0.162 0.000 1.103 350 F CA 1.872 59.973 58.000 0.168 0.000 1.228 350 F CB -0.105 39.005 39.000 0.183 0.000 0.984 350 F HN -0.042 nan 8.300 nan 0.000 0.477 351 Q N -0.280 119.691 119.800 0.285 0.000 2.135 351 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 351 Q C 2.101 178.152 176.000 0.086 0.000 0.981 351 Q CA 1.622 57.526 55.803 0.169 0.000 0.856 351 Q CB -0.272 28.572 28.738 0.177 0.000 0.902 351 Q HN 0.420 nan 8.270 nan 0.000 0.425 352 E N -0.042 120.217 120.200 0.099 0.000 2.106 352 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 352 E C 2.099 178.754 176.600 0.091 0.000 0.984 352 E CA 1.121 57.577 56.400 0.094 0.000 0.806 352 E CB -0.409 29.352 29.700 0.100 0.000 0.750 352 E HN 0.480 nan 8.360 nan 0.000 0.458 353 G N 1.417 110.280 108.800 0.104 0.000 2.440 353 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 353 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 353 G C 1.736 176.729 174.900 0.155 0.000 1.154 353 G CA 0.612 45.799 45.100 0.145 0.000 0.767 353 G HN 0.197 nan 8.290 nan 0.000 0.552 354 L N -0.075 121.162 121.223 0.022 0.000 2.083 354 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 354 L C 2.998 180.005 176.870 0.230 0.000 1.083 354 L CA 1.185 56.112 54.840 0.145 0.000 0.752 354 L CB -0.329 41.713 42.059 -0.029 0.000 0.899 354 L HN 0.188 nan 8.230 nan 0.000 0.433 355 K N -0.042 120.423 120.400 0.109 0.000 2.057 355 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 355 K C 2.076 178.638 176.600 -0.064 0.000 1.049 355 K CA 1.128 57.449 56.287 0.058 0.000 0.931 355 K CB -0.081 32.453 32.500 0.057 0.000 0.714 355 K HN 0.216 nan 8.250 nan 0.000 0.440 356 I N 0.227 120.739 120.570 -0.096 0.000 2.226 356 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 356 I C 2.052 177.868 176.117 -0.501 0.000 1.100 356 I CA 1.612 62.715 61.300 -0.327 0.000 1.374 356 I CB -0.883 36.906 38.000 -0.352 0.000 1.057 356 I HN 0.022 nan 8.210 nan 0.000 0.413 357 F N -0.674 119.194 119.950 -0.136 0.000 2.664 357 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 357 F C 0.825 176.265 175.800 -0.601 0.000 1.125 357 F CA 0.430 58.219 58.000 -0.351 0.000 1.444 357 F CB -0.116 38.653 39.000 -0.385 0.000 1.114 357 F HN -0.139 nan 8.300 nan 0.000 0.576 358 F N 0.556 120.520 119.950 0.023 0.000 2.564 358 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 358 F C -1.615 174.170 175.800 -0.024 0.000 1.458 358 F CA -2.457 55.562 58.000 0.031 0.000 1.117 358 F CB -0.038 39.008 39.000 0.077 0.000 1.383 358 F HN -0.239 nan 8.300 nan 0.000 0.571 359 P HA -0.166 nan 4.420 nan 0.000 0.215 359 P C 1.477 178.793 177.300 0.025 0.000 1.157 359 P CA 1.726 64.758 63.100 -0.112 0.000 0.874 359 P CB 0.301 31.812 31.700 -0.315 0.000 0.790 360 G N -0.331 108.504 108.800 0.058 0.000 3.314 360 G HA2 0.264 4.224 3.960 -0.000 0.000 0.238 360 G HA3 0.264 4.224 3.960 -0.000 0.000 0.238 360 G C 0.226 175.176 174.900 0.084 0.000 1.184 360 G CA -0.122 45.020 45.100 0.070 0.000 0.806 360 G HN 0.151 nan 8.290 nan 0.000 0.536 361 V N 1.717 121.707 119.914 0.127 0.000 2.509 361 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 361 V C 1.004 177.149 176.094 0.086 0.000 1.047 361 V CA -0.791 61.581 62.300 0.119 0.000 0.952 361 V CB 1.316 33.277 31.823 0.230 0.000 0.988 361 V HN 0.457 nan 8.190 nan 0.000 0.469 362 S N 2.845 118.578 115.700 0.055 0.000 2.569 362 S HA 0.015 4.485 4.470 -0.000 0.000 0.274 362 S C 1.009 175.670 174.600 0.101 0.000 1.353 362 S CA 0.077 58.323 58.200 0.078 0.000 1.023 362 S CB 0.636 63.890 63.200 0.091 0.000 0.876 362 S HN 0.755 nan 8.310 nan 0.000 0.540 363 E N 0.671 120.941 120.200 0.117 0.000 2.110 363 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 363 E C 1.419 178.107 176.600 0.148 0.000 0.988 363 E CA 1.558 58.030 56.400 0.121 0.000 0.804 363 E CB -0.423 29.347 29.700 0.117 0.000 0.745 363 E HN 0.777 nan 8.360 nan 0.000 0.458 364 F N -0.148 119.832 119.950 0.049 0.000 2.102 364 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 364 F C 2.053 177.912 175.800 0.099 0.000 1.105 364 F CA 1.790 59.828 58.000 0.063 0.000 1.239 364 F CB -0.586 38.440 39.000 0.043 0.000 0.991 364 F HN 0.097 nan 8.300 nan 0.000 0.474 365 G N 0.623 109.384 108.800 -0.066 0.000 2.476 365 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 365 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 365 G C 1.686 176.572 174.900 -0.022 0.000 1.164 365 G CA 1.221 46.246 45.100 -0.125 0.000 0.768 365 G HN 0.376 nan 8.290 nan 0.000 0.560 366 K N 0.241 120.644 120.400 0.004 0.000 2.097 366 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 366 K C 2.456 179.068 176.600 0.020 0.000 1.050 366 K CA 1.154 57.440 56.287 -0.001 0.000 0.938 366 K CB -0.128 32.395 32.500 0.037 0.000 0.718 366 K HN 0.392 nan 8.250 nan 0.000 0.442 367 E N 0.594 120.799 120.200 0.009 0.000 2.110 367 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 367 E C 2.148 178.760 176.600 0.020 0.000 0.988 367 E CA 1.477 57.900 56.400 0.038 0.000 0.804 367 E CB -0.015 29.709 29.700 0.041 0.000 0.745 367 E HN 0.317 nan 8.360 nan 0.000 0.458 368 S N 0.850 116.493 115.700 -0.095 0.000 2.382 368 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 368 S C 2.044 176.701 174.600 0.096 0.000 1.027 368 S CA 0.738 58.953 58.200 0.025 0.000 0.991 368 S CB -0.449 62.808 63.200 0.095 0.000 0.823 368 S HN 0.182 nan 8.310 nan 0.000 0.469 369 I N 1.202 121.812 120.570 0.067 0.000 2.202 369 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 369 I C 2.610 178.781 176.117 0.090 0.000 1.091 369 I CA 1.294 62.549 61.300 -0.075 0.000 1.368 369 I CB -0.424 37.503 38.000 -0.122 0.000 1.058 369 I HN 0.303 nan 8.210 nan 0.000 0.410 370 L N 0.269 121.603 121.223 0.186 0.000 2.042 370 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 370 L C 2.545 179.448 176.870 0.055 0.000 1.076 370 L CA 1.661 56.656 54.840 0.259 0.000 0.749 370 L CB -0.374 41.859 42.059 0.289 0.000 0.893 370 L HN 0.165 nan 8.230 nan 0.000 0.432 371 F N -0.388 119.507 119.950 -0.092 0.000 2.134 371 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 371 F C 2.416 178.049 175.800 -0.279 0.000 1.097 371 F CA 2.080 59.977 58.000 -0.173 0.000 1.264 371 F CB -0.279 38.646 39.000 -0.125 0.000 1.001 371 F HN 0.244 nan 8.300 nan 0.000 0.479 372 H N -1.662 117.203 119.070 -0.342 0.000 2.423 372 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 372 H C 1.176 176.081 175.328 -0.706 0.000 1.075 372 H CA 2.151 57.810 56.048 -0.648 0.000 1.342 372 H CB -0.259 28.847 29.762 -1.093 0.000 1.395 372 H HN 0.404 nan 8.280 nan 0.000 0.530 373 Y N -0.864 119.171 120.300 -0.441 0.000 2.458 373 Y HA 0.107 4.657 4.550 -0.000 0.000 0.256 373 Y C 1.395 176.890 175.900 -0.675 0.000 1.159 373 Y CA 0.664 58.543 58.100 -0.369 0.000 1.261 373 Y CB 0.715 39.163 38.460 -0.019 0.000 1.119 373 Y HN 0.275 nan 8.280 nan 0.000 0.524 374 T N -4.046 110.009 114.554 -0.832 0.000 3.215 374 T HA 0.098 4.448 4.350 -0.000 0.000 0.271 374 T C -0.039 173.664 174.700 -1.662 0.000 1.012 374 T CA -0.330 60.776 62.100 -1.656 0.000 0.899 374 T CB -0.226 67.950 68.868 -1.155 0.000 1.089 374 T HN -0.039 nan 8.240 nan 0.000 0.552 375 D N 1.806 121.557 120.400 -1.081 0.000 2.558 375 D HA 0.168 4.807 4.640 -0.000 0.000 0.221 375 D C -0.335 175.687 176.300 -0.463 0.000 1.143 375 D CA -0.868 52.682 54.000 -0.750 0.000 1.010 375 D CB -0.394 40.021 40.800 -0.642 0.000 1.068 375 D HN 0.481 nan 8.370 nan 0.000 0.511 376 W N 2.592 123.744 121.300 -0.246 0.000 2.435 376 W HA 0.044 4.704 4.660 -0.000 0.000 0.337 376 W C 0.662 177.087 176.519 -0.156 0.000 1.300 376 W CA -1.055 56.166 57.345 -0.206 0.000 1.298 376 W CB 0.431 29.769 29.460 -0.204 0.000 1.217 376 W HN -0.005 nan 8.180 nan 0.000 0.565 381 R N 3.624 123.987 120.500 -0.228 0.000 2.486 381 R HA 0.014 4.354 4.340 -0.000 0.000 0.303 381 R C -1.645 174.495 176.300 -0.267 0.000 0.958 381 R CA -0.316 55.645 56.100 -0.231 0.000 1.077 381 R CB 0.177 30.323 30.300 -0.257 0.000 0.921 381 R HN 0.331 nan 8.270 nan 0.000 0.406 382 P HA -0.183 nan 4.420 nan 0.000 0.222 382 P C 0.420 177.621 177.300 -0.166 0.000 1.147 382 P CA 1.302 64.314 63.100 -0.148 0.000 0.790 382 P CB 0.275 31.914 31.700 -0.102 0.000 0.780 383 E N -0.872 119.218 120.200 -0.184 0.000 2.419 383 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 383 E C 0.909 177.377 176.600 -0.221 0.000 1.040 383 E CA -0.172 56.130 56.400 -0.162 0.000 0.900 383 E CB -0.758 28.880 29.700 -0.103 0.000 1.054 383 E HN 0.079 nan 8.360 nan 0.000 0.462 384 N N 1.101 119.523 118.700 -0.464 0.000 2.043 384 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 384 N C 1.267 176.430 175.510 -0.578 0.000 1.037 384 N CA 1.406 53.930 53.050 -0.877 0.000 0.851 384 N CB -0.502 36.773 38.487 -2.020 0.000 1.027 384 N HN 0.281 nan 8.380 nan 0.000 0.422 385 Y N 1.313 121.462 120.300 -0.252 0.000 2.242 385 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 385 Y C 2.635 178.690 175.900 0.259 0.000 1.137 385 Y CA 0.889 59.027 58.100 0.064 0.000 1.181 385 Y CB -0.301 38.209 38.460 0.083 0.000 0.989 385 Y HN 0.044 nan 8.280 nan 0.000 0.527 386 R N 0.770 121.412 120.500 0.237 0.000 2.070 386 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 386 R C 1.908 178.411 176.300 0.338 0.000 1.137 386 R CA 2.061 58.307 56.100 0.243 0.000 0.945 386 R CB -0.219 30.041 30.300 -0.067 0.000 0.845 386 R HN 0.399 nan 8.270 nan 0.000 0.430 387 E N -0.281 120.049 120.200 0.217 0.000 2.153 387 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 387 E C 1.889 178.674 176.600 0.309 0.000 0.988 387 E CA 1.006 57.551 56.400 0.242 0.000 0.811 387 E CB -0.044 29.748 29.700 0.153 0.000 0.746 387 E HN 0.477 nan 8.360 nan 0.000 0.466 388 A N 1.153 124.196 122.820 0.371 0.000 1.898 388 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 388 A C 2.130 180.012 177.584 0.497 0.000 1.181 388 A CA 0.803 53.127 52.037 0.479 0.000 0.620 388 A CB -0.390 18.907 19.000 0.496 0.000 0.819 388 A HN 0.197 nan 8.150 nan 0.000 0.442 389 L N 0.123 121.719 121.223 0.622 0.000 2.093 389 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 389 L C 2.366 179.271 176.870 0.058 0.000 1.085 389 L CA 2.044 57.070 54.840 0.310 0.000 0.755 389 L CB -0.963 41.260 42.059 0.274 0.000 0.904 389 L HN 0.306 nan 8.230 nan 0.000 0.435 390 G N -1.187 107.706 108.800 0.155 0.000 2.418 390 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 390 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 390 G C 1.309 176.259 174.900 0.084 0.000 1.158 390 G CA 0.821 45.983 45.100 0.104 0.000 0.771 390 G HN 0.399 nan 8.290 nan 0.000 0.545 391 D N 0.180 120.670 120.400 0.150 0.000 2.144 391 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 391 D C 2.778 179.094 176.300 0.026 0.000 0.978 391 D CA 0.552 54.664 54.000 0.187 0.000 0.833 391 D CB -0.266 40.753 40.800 0.365 0.000 0.961 391 D HN 0.168 nan 8.370 nan 0.000 0.470 392 V N 0.989 120.759 119.914 -0.240 0.000 2.287 392 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 392 V C 2.685 178.655 176.094 -0.207 0.000 1.053 392 V CA 1.197 63.270 62.300 -0.378 0.000 1.027 392 V CB -0.393 31.237 31.823 -0.322 0.000 0.646 392 V HN 0.051 nan 8.190 nan 0.000 0.447 393 V N 0.543 120.314 119.914 -0.238 0.000 2.427 393 V HA -0.138 3.981 4.120 -0.000 0.000 0.248 393 V C 2.553 178.547 176.094 -0.167 0.000 1.051 393 V CA 2.068 64.166 62.300 -0.337 0.000 1.048 393 V CB -1.258 30.195 31.823 -0.616 0.000 0.666 393 V HN 0.618 nan 8.190 nan 0.000 0.456 394 G N -0.433 108.356 108.800 -0.018 0.000 2.394 394 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 394 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 394 G C 1.220 176.189 174.900 0.114 0.000 1.165 394 G CA 0.853 46.040 45.100 0.146 0.000 0.784 394 G HN 0.489 nan 8.290 nan 0.000 0.535 395 D N -0.396 120.032 120.400 0.047 0.000 2.084 395 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 395 D C 1.979 178.088 176.300 -0.319 0.000 0.985 395 D CA 0.852 54.868 54.000 0.027 0.000 0.826 395 D CB -0.441 40.545 40.800 0.310 0.000 0.978 395 D HN 0.323 nan 8.370 nan 0.000 0.456 396 Y N 1.895 121.613 120.300 -0.970 0.000 2.145 396 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 396 Y C 1.769 177.307 175.900 -0.603 0.000 1.145 396 Y CA 1.498 58.861 58.100 -1.228 0.000 1.148 396 Y CB -0.317 37.186 38.460 -1.596 0.000 0.981 396 Y HN -0.090 nan 8.280 nan 0.000 0.507 397 N N -1.243 117.067 118.700 -0.650 0.000 2.376 397 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 397 N C 0.886 175.892 175.510 -0.839 0.000 1.024 397 N CA 1.345 53.888 53.050 -0.845 0.000 0.893 397 N CB 0.021 37.938 38.487 -0.952 0.000 0.980 397 N HN 0.403 nan 8.380 nan 0.000 0.439 398 F N -0.440 119.456 119.950 -0.089 0.000 2.334 398 F HA 0.338 4.865 4.527 -0.000 0.000 0.269 398 F C 1.982 177.799 175.800 0.029 0.000 0.879 398 F CA -0.416 57.599 58.000 0.024 0.000 1.102 398 F CB 0.025 39.065 39.000 0.067 0.000 1.032 398 F HN -0.212 nan 8.300 nan 0.000 0.782 399 I N 0.136 120.860 120.570 0.257 0.000 2.133 399 I HA -0.286 3.884 4.170 -0.000 0.000 0.238 399 I C 2.125 178.334 176.117 0.152 0.000 1.074 399 I CA 1.362 62.800 61.300 0.229 0.000 1.342 399 I CB -0.551 37.595 38.000 0.244 0.000 1.053 399 I HN 0.290 nan 8.210 nan 0.000 0.404 400 c N 0.874 119.540 118.600 0.110 0.000 2.429 400 c HA -0.066 4.504 4.570 -0.000 0.000 0.277 400 c C 0.274 174.404 174.090 0.067 0.000 1.262 400 c CA 0.819 57.218 56.329 0.117 0.000 1.733 400 c CB -1.955 40.675 42.510 0.200 0.000 2.010 400 c HN 0.370 nan 8.230 nan 0.000 0.483 401 P HA -0.027 nan 4.420 nan 0.000 0.217 401 P C 1.611 178.915 177.300 0.007 0.000 1.151 401 P CA 2.124 65.195 63.100 -0.048 0.000 0.828 401 P CB -0.157 31.421 31.700 -0.203 0.000 0.788 402 A N -0.654 122.198 122.820 0.054 0.000 1.930 402 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 402 A C 2.154 179.859 177.584 0.202 0.000 1.175 402 A CA 1.355 53.465 52.037 0.122 0.000 0.627 402 A CB -1.618 17.494 19.000 0.188 0.000 0.815 402 A HN 0.110 nan 8.150 nan 0.000 0.443 403 L N -1.059 120.224 121.223 0.101 0.000 2.093 403 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 403 L C 2.620 179.489 176.870 -0.002 0.000 1.085 403 L CA 1.630 56.410 54.840 -0.101 0.000 0.755 403 L CB -0.341 41.628 42.059 -0.150 0.000 0.904 403 L HN 0.461 nan 8.230 nan 0.000 0.435 404 E N 0.202 120.439 120.200 0.063 0.000 2.106 404 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 404 E C 1.974 178.617 176.600 0.071 0.000 0.984 404 E CA 1.212 57.661 56.400 0.082 0.000 0.806 404 E CB -0.260 29.495 29.700 0.092 0.000 0.750 404 E HN 0.340 nan 8.360 nan 0.000 0.458 405 F N 0.700 120.607 119.950 -0.072 0.000 2.095 405 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 405 F C 2.116 177.877 175.800 -0.065 0.000 1.104 405 F CA 2.132 60.052 58.000 -0.133 0.000 1.232 405 F CB -0.720 38.095 39.000 -0.308 0.000 0.987 405 F HN 0.001 nan 8.300 nan 0.000 0.475 406 T N 0.481 115.027 114.554 -0.015 0.000 2.746 406 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 406 T C 1.952 176.620 174.700 -0.054 0.000 1.039 406 T CA 1.719 63.733 62.100 -0.144 0.000 1.142 406 T CB -0.339 68.326 68.868 -0.340 0.000 0.866 406 T HN 0.267 nan 8.240 nan 0.000 0.444 407 K N 0.957 121.397 120.400 0.067 0.000 2.002 407 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 407 K C 2.265 178.958 176.600 0.155 0.000 1.048 407 K CA 1.123 57.571 56.287 0.267 0.000 0.930 407 K CB 0.038 32.686 32.500 0.247 0.000 0.714 407 K HN -0.001 nan 8.250 nan 0.000 0.438 408 K N 0.102 120.549 120.400 0.078 0.000 2.097 408 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 408 K C 2.033 178.734 176.600 0.168 0.000 1.049 408 K CA 1.234 57.594 56.287 0.121 0.000 0.933 408 K CB -0.425 32.133 32.500 0.096 0.000 0.717 408 K HN 0.232 nan 8.250 nan 0.000 0.442 409 F N 2.199 122.000 119.950 -0.249 0.000 2.113 409 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 409 F C 2.468 178.336 175.800 0.113 0.000 1.103 409 F CA 1.786 59.600 58.000 -0.309 0.000 1.248 409 F CB -0.236 38.281 39.000 -0.805 0.000 0.999 409 F HN 0.068 nan 8.300 nan 0.000 0.475 410 S N -0.701 115.175 115.700 0.294 0.000 2.474 410 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 410 S C 1.630 176.320 174.600 0.150 0.000 0.997 410 S CA 1.167 59.522 58.200 0.258 0.000 0.949 410 S CB -0.712 62.659 63.200 0.285 0.000 0.766 410 S HN 0.586 nan 8.310 nan 0.000 0.517 411 E N -0.213 120.061 120.200 0.124 0.000 2.409 411 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 411 E C 0.174 176.617 176.600 -0.262 0.000 1.024 411 E CA 0.683 57.044 56.400 -0.065 0.000 0.861 411 E CB -0.099 29.534 29.700 -0.112 0.000 0.788 411 E HN 0.797 nan 8.360 nan 0.000 0.521 412 W N -0.353 120.946 121.300 -0.001 0.000 3.325 412 W HA 0.288 4.948 4.660 -0.000 0.000 0.370 412 W C 1.294 177.775 176.519 -0.063 0.000 1.169 412 W CA 0.464 57.773 57.345 -0.059 0.000 1.874 412 W CB 0.793 30.172 29.460 -0.135 0.000 1.076 412 W HN 0.123 nan 8.180 nan 0.000 0.684 413 G N -0.047 108.796 108.800 0.072 0.000 2.259 413 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 413 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 413 G C 0.246 175.201 174.900 0.091 0.000 1.001 413 G CA -0.426 44.710 45.100 0.061 0.000 0.627 413 G HN 0.267 nan 8.290 nan 0.000 0.501 414 N N 1.389 120.170 118.700 0.135 0.000 2.513 414 N HA 0.495 5.235 4.740 -0.000 0.000 0.274 414 N C -0.198 175.420 175.510 0.180 0.000 1.189 414 N CA -0.529 52.634 53.050 0.189 0.000 0.975 414 N CB 0.376 39.050 38.487 0.311 0.000 1.157 414 N HN 0.203 nan 8.380 nan 0.000 0.465 415 N N 0.683 119.468 118.700 0.142 0.000 2.492 415 N HA 0.344 5.084 4.740 -0.000 0.000 0.262 415 N C -0.976 174.520 175.510 -0.025 0.000 1.202 415 N CA 0.015 53.064 53.050 -0.002 0.000 0.926 415 N CB 0.691 39.206 38.487 0.046 0.000 1.078 415 N HN 0.573 nan 8.380 nan 0.000 0.454 416 A N 1.956 124.617 122.820 -0.265 0.000 2.414 416 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 416 A C -1.411 175.848 177.584 -0.541 0.000 1.054 416 A CA -0.617 51.315 52.037 -0.175 0.000 0.724 416 A CB 0.805 19.836 19.000 0.052 0.000 1.267 416 A HN 0.475 nan 8.150 nan 0.000 0.418 417 F N 0.698 120.611 119.950 -0.061 0.000 2.529 417 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 417 F C -0.656 175.257 175.800 0.188 0.000 1.118 417 F CA -0.529 57.393 58.000 -0.130 0.000 0.915 417 F CB 2.038 40.429 39.000 -1.014 0.000 1.161 417 F HN 0.534 nan 8.300 nan 0.000 0.445 418 F N 4.291 124.647 119.950 0.676 0.000 2.520 418 F HA 0.612 5.139 4.527 -0.000 0.000 0.322 418 F C -1.047 175.234 175.800 0.801 0.000 1.103 418 F CA -1.247 57.054 58.000 0.502 0.000 0.926 418 F CB 1.165 40.270 39.000 0.175 0.000 1.154 418 F HN 0.449 nan 8.300 nan 0.000 0.453 419 Y N 3.690 124.169 120.300 0.299 0.000 2.562 419 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 419 Y C -2.114 174.015 175.900 0.382 0.000 1.025 419 Y CA -1.774 56.529 58.100 0.338 0.000 1.082 419 Y CB 1.104 39.702 38.460 0.231 0.000 1.264 419 Y HN 0.564 nan 8.280 nan 0.000 0.478 420 Y N 3.902 124.506 120.300 0.507 0.000 2.363 420 Y HA 0.412 4.962 4.550 -0.000 0.000 0.325 420 Y C -1.843 174.330 175.900 0.455 0.000 0.984 420 Y CA -2.536 55.806 58.100 0.403 0.000 1.248 420 Y CB 0.681 39.396 38.460 0.425 0.000 1.116 420 Y HN 0.744 nan 8.280 nan 0.000 0.470 421 F N 6.971 127.013 119.950 0.153 0.000 2.421 421 F HA 0.290 4.816 4.527 -0.000 0.000 0.358 421 F C 0.550 176.215 175.800 -0.224 0.000 1.115 421 F CA -0.045 57.975 58.000 0.033 0.000 1.160 421 F CB 0.679 39.764 39.000 0.142 0.000 1.123 421 F HN 0.664 nan 8.300 nan 0.000 0.508 422 E N 3.546 123.358 120.200 -0.647 0.000 2.887 422 E HA 0.082 4.432 4.350 -0.000 0.000 0.206 422 E C -0.904 175.389 176.600 -0.510 0.000 0.983 422 E CA -0.483 55.617 56.400 -0.500 0.000 1.141 422 E CB -0.125 29.398 29.700 -0.294 0.000 1.061 422 E HN 0.635 nan 8.360 nan 0.000 0.468 423 H N 1.598 120.048 119.070 -1.033 0.000 2.488 423 H HA 0.338 4.894 4.556 -0.000 0.000 0.322 423 H C -0.800 174.304 175.328 -0.374 0.000 1.078 423 H CA -0.694 54.936 56.048 -0.697 0.000 1.260 423 H CB 1.102 30.343 29.762 -0.868 0.000 1.425 423 H HN 0.047 nan 8.280 nan 0.000 0.471 424 R N 4.382 124.378 120.500 -0.841 0.000 2.202 424 R HA 0.232 4.572 4.340 -0.000 0.000 0.334 424 R C -0.395 175.578 176.300 -0.545 0.000 1.036 424 R CA -0.437 55.375 56.100 -0.480 0.000 0.878 424 R CB 0.496 30.632 30.300 -0.273 0.000 1.067 424 R HN 0.703 nan 8.270 nan 0.000 0.457 425 S N 2.241 117.900 115.700 -0.069 0.000 2.593 425 S HA -0.093 4.377 4.470 -0.000 0.000 0.300 425 S C 1.382 176.071 174.600 0.149 0.000 1.267 425 S CA 0.400 58.773 58.200 0.289 0.000 1.065 425 S CB 0.527 64.011 63.200 0.474 0.000 0.807 425 S HN 0.805 nan 8.310 nan 0.000 0.499 426 S N 4.197 120.048 115.700 0.250 0.000 2.474 426 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 426 S C 1.175 175.794 174.600 0.032 0.000 0.997 426 S CA 0.680 58.952 58.200 0.121 0.000 0.949 426 S CB -0.197 63.094 63.200 0.153 0.000 0.766 426 S HN 0.816 nan 8.310 nan 0.000 0.517 427 K N 0.552 120.961 120.400 0.014 0.000 2.374 427 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 427 K C -0.015 176.561 176.600 -0.040 0.000 1.023 427 K CA -0.353 55.885 56.287 -0.081 0.000 1.103 427 K CB 0.020 32.370 32.500 -0.251 0.000 0.848 427 K HN 0.265 nan 8.250 nan 0.000 0.528 428 L N 3.019 124.239 121.223 -0.005 0.000 2.667 428 L HA -0.038 4.302 4.340 -0.000 0.000 0.278 428 L C -1.573 175.256 176.870 -0.068 0.000 1.217 428 L CA -0.000 54.806 54.840 -0.056 0.000 0.935 428 L CB 0.474 42.478 42.059 -0.092 0.000 1.193 428 L HN 0.021 nan 8.230 nan 0.000 0.493 429 P HA -0.057 nan 4.420 nan 0.000 0.227 429 P C -0.346 176.940 177.300 -0.024 0.000 1.161 429 P CA 0.612 63.599 63.100 -0.188 0.000 0.788 429 P CB 0.190 31.543 31.700 -0.579 0.000 0.822 430 W N 1.890 123.185 121.300 -0.008 0.000 2.161 430 W HA 0.276 4.936 4.660 -0.000 0.000 0.344 430 W C -1.617 174.800 176.519 -0.171 0.000 1.262 430 W CA -2.067 55.249 57.345 -0.048 0.000 1.270 430 W CB -0.731 28.605 29.460 -0.207 0.000 1.126 430 W HN -0.158 nan 8.180 nan 0.000 0.598 431 P HA -0.052 nan 4.420 nan 0.000 0.270 431 P C 0.434 177.641 177.300 -0.156 0.000 1.223 431 P CA 0.232 63.277 63.100 -0.091 0.000 0.785 431 P CB 0.965 32.615 31.700 -0.082 0.000 0.923 432 E N 1.176 121.357 120.200 -0.032 0.000 2.160 432 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 432 E C 1.828 178.454 176.600 0.044 0.000 0.991 432 E CA 1.390 57.790 56.400 0.000 0.000 0.810 432 E CB -0.355 29.376 29.700 0.051 0.000 0.742 432 E HN 0.710 nan 8.360 nan 0.000 0.466 433 W N -0.102 121.229 121.300 0.052 0.000 2.421 433 W HA -0.070 4.589 4.660 -0.000 0.000 0.270 433 W C 1.441 178.002 176.519 0.070 0.000 1.233 433 W CA 0.344 57.726 57.345 0.063 0.000 1.226 433 W CB -0.765 28.742 29.460 0.078 0.000 1.121 433 W HN -0.035 nan 8.180 nan 0.000 0.579 434 M N 1.385 120.674 119.600 -0.518 0.000 2.562 434 M HA 0.117 4.597 4.480 -0.000 0.000 0.257 434 M C 1.742 177.924 176.300 -0.196 0.000 1.099 434 M CA 1.510 56.474 55.300 -0.560 0.000 1.099 434 M CB -0.685 31.410 32.600 -0.841 0.000 1.427 434 M HN 0.170 nan 8.290 nan 0.000 0.489 435 G N 0.503 109.241 108.800 -0.103 0.000 2.574 435 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.286 435 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.286 435 G C -0.171 174.683 174.900 -0.077 0.000 1.212 435 G CA -0.234 44.836 45.100 -0.051 0.000 0.979 435 G HN 0.200 nan 8.290 nan 0.000 0.557 436 V N 2.088 121.979 119.914 -0.039 0.000 2.276 436 V HA 0.387 4.507 4.120 -0.000 0.000 0.249 436 V C 1.134 177.260 176.094 0.053 0.000 1.160 436 V CA 0.434 62.737 62.300 0.005 0.000 1.042 436 V CB 0.041 31.854 31.823 -0.017 0.000 1.224 436 V HN 0.503 nan 8.190 nan 0.000 0.496 437 M N 2.376 121.999 119.600 0.038 0.000 2.226 437 M HA 0.279 4.759 4.480 -0.000 0.000 0.324 437 M C 0.563 176.955 176.300 0.153 0.000 1.112 437 M CA -0.405 54.921 55.300 0.043 0.000 1.176 437 M CB 0.239 32.788 32.600 -0.085 0.000 1.430 437 M HN 0.610 nan 8.290 nan 0.000 0.462 438 H N 0.282 119.287 119.070 -0.108 0.000 3.070 438 H HA 0.225 4.781 4.556 -0.000 0.000 0.313 438 H C 1.006 176.198 175.328 -0.226 0.000 0.997 438 H CA 1.837 57.738 56.048 -0.245 0.000 1.438 438 H CB 0.213 29.717 29.762 -0.430 0.000 1.455 438 H HN 0.742 nan 8.280 nan 0.000 0.575 439 G N 3.506 111.953 108.800 -0.588 0.000 2.217 439 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 439 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 439 G C 0.472 175.164 174.900 -0.346 0.000 0.990 439 G CA 0.419 45.158 45.100 -0.600 0.000 0.627 439 G HN 0.648 nan 8.290 nan 0.000 0.522 440 Y N 1.423 121.744 120.300 0.035 0.000 2.583 440 Y HA 0.303 4.853 4.550 -0.000 0.000 0.294 440 Y C 2.130 178.076 175.900 0.077 0.000 1.170 440 Y CA 0.742 58.940 58.100 0.163 0.000 1.265 440 Y CB 0.454 39.042 38.460 0.214 0.000 1.119 440 Y HN 0.485 nan 8.280 nan 0.000 0.522 441 E N -0.235 119.848 120.200 -0.194 0.000 2.389 441 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 441 E C 1.562 178.047 176.600 -0.191 0.000 0.978 441 E CA 0.464 56.438 56.400 -0.710 0.000 0.912 441 E CB -0.400 28.507 29.700 -1.321 0.000 0.907 441 E HN 0.529 nan 8.360 nan 0.000 0.494 442 I N 2.952 123.505 120.570 -0.029 0.000 2.151 442 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 442 I C 2.704 178.875 176.117 0.090 0.000 1.080 442 I CA 2.289 63.648 61.300 0.097 0.000 1.339 442 I CB -0.519 37.605 38.000 0.207 0.000 1.039 442 I HN 0.235 nan 8.210 nan 0.000 0.409 443 E N 0.990 121.213 120.200 0.039 0.000 2.209 443 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 443 E C 2.064 178.512 176.600 -0.253 0.000 0.993 443 E CA 1.451 57.793 56.400 -0.097 0.000 0.819 443 E CB -0.511 29.135 29.700 -0.090 0.000 0.745 443 E HN 0.427 nan 8.360 nan 0.000 0.477 444 F N 1.333 121.183 119.950 -0.166 0.000 2.206 444 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 444 F C 2.448 178.053 175.800 -0.325 0.000 1.090 444 F CA 0.697 58.557 58.000 -0.234 0.000 1.323 444 F CB -0.364 38.551 39.000 -0.143 0.000 1.028 444 F HN -0.135 nan 8.300 nan 0.000 0.492 445 V N -0.922 118.855 119.914 -0.228 0.000 2.343 445 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 445 V C 1.907 177.774 176.094 -0.379 0.000 1.051 445 V CA 1.683 63.690 62.300 -0.489 0.000 1.036 445 V CB -0.712 30.841 31.823 -0.449 0.000 0.654 445 V HN 0.205 nan 8.190 nan 0.000 0.451 446 F N 0.437 120.241 119.950 -0.244 0.000 2.811 446 F HA 0.349 4.876 4.527 -0.000 0.000 0.301 446 F C 1.854 177.558 175.800 -0.160 0.000 1.151 446 F CA 0.841 58.730 58.000 -0.186 0.000 1.412 446 F CB -0.186 38.674 39.000 -0.232 0.000 1.113 446 F HN 0.290 nan 8.300 nan 0.000 0.579 447 G N -0.032 108.670 108.800 -0.163 0.000 2.136 447 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 447 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 447 G C 0.994 175.542 174.900 -0.586 0.000 0.989 447 G CA 0.331 45.265 45.100 -0.275 0.000 0.682 447 G HN 0.295 nan 8.290 nan 0.000 0.522 448 L N 0.432 121.276 121.223 -0.631 0.000 2.079 448 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 448 L C 0.242 176.676 176.870 -0.727 0.000 1.081 448 L CA 2.703 57.092 54.840 -0.751 0.000 0.752 448 L CB -0.871 40.930 42.059 -0.430 0.000 0.896 448 L HN 0.216 nan 8.230 nan 0.000 0.433 449 P HA -0.059 nan 4.420 nan 0.000 0.242 449 P C 1.629 178.649 177.300 -0.466 0.000 1.197 449 P CA 0.854 63.368 63.100 -0.977 0.000 0.765 449 P CB 0.069 31.001 31.700 -1.280 0.000 0.936 450 L N -1.031 119.942 121.223 -0.417 0.000 2.395 450 L HA -0.010 4.330 4.340 -0.000 0.000 0.218 450 L C 1.157 177.844 176.870 -0.305 0.000 1.130 450 L CA 0.507 55.159 54.840 -0.313 0.000 0.826 450 L CB -0.527 41.420 42.059 -0.185 0.000 0.941 450 L HN -0.031 nan 8.230 nan 0.000 0.451 451 E N 0.738 120.848 120.200 -0.149 0.000 2.003 451 E HA 0.024 4.374 4.350 -0.000 0.000 0.279 451 E C 1.051 177.655 176.600 0.007 0.000 1.132 451 E CA -0.101 56.337 56.400 0.063 0.000 0.888 451 E CB 0.471 30.220 29.700 0.082 0.000 1.056 451 E HN -0.074 nan 8.360 nan 0.000 0.399 452 R N 3.468 123.949 120.500 -0.031 0.000 2.159 452 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 452 R C 1.176 177.488 176.300 0.021 0.000 1.131 452 R CA 0.692 56.782 56.100 -0.018 0.000 0.982 452 R CB -0.206 30.064 30.300 -0.050 0.000 0.868 452 R HN 0.469 nan 8.270 nan 0.000 0.453 453 R N 0.971 121.499 120.500 0.046 0.000 2.249 453 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 453 R C 0.202 176.513 176.300 0.017 0.000 1.121 453 R CA 0.625 56.747 56.100 0.036 0.000 0.997 453 R CB -0.730 29.604 30.300 0.057 0.000 0.867 453 R HN 0.331 nan 8.270 nan 0.000 0.465 457 T N -1.949 112.722 114.554 0.196 0.000 2.726 457 T HA 0.197 4.546 4.350 -0.000 0.000 0.294 457 T C 1.012 175.749 174.700 0.061 0.000 1.013 457 T CA -0.290 61.872 62.100 0.103 0.000 0.996 457 T CB 1.186 70.115 68.868 0.101 0.000 1.016 457 T HN 0.701 nan 8.240 nan 0.000 0.529 458 K N 0.632 121.047 120.400 0.025 0.000 2.057 458 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 458 K C 2.453 179.043 176.600 -0.016 0.000 1.050 458 K CA 1.527 57.811 56.287 -0.005 0.000 0.935 458 K CB -1.134 31.360 32.500 -0.011 0.000 0.715 458 K HN 0.732 nan 8.250 nan 0.000 0.439 459 A N 0.748 123.562 122.820 -0.009 0.000 2.024 459 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 459 A C 1.842 179.389 177.584 -0.061 0.000 1.164 459 A CA 1.893 53.907 52.037 -0.038 0.000 0.643 459 A CB -0.479 18.499 19.000 -0.038 0.000 0.806 459 A HN 0.522 nan 8.150 nan 0.000 0.451 460 E N -0.888 119.306 120.200 -0.010 0.000 2.158 460 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 460 E C 2.015 178.594 176.600 -0.034 0.000 0.982 460 E CA 0.778 57.210 56.400 0.052 0.000 0.823 460 E CB -0.081 29.744 29.700 0.208 0.000 0.766 460 E HN 0.820 nan 8.360 nan 0.000 0.468 461 E N 1.036 121.186 120.200 -0.084 0.000 2.051 461 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 461 E C 2.038 178.576 176.600 -0.104 0.000 0.991 461 E CA 0.904 57.219 56.400 -0.141 0.000 0.799 461 E CB 0.125 29.751 29.700 -0.122 0.000 0.748 461 E HN 0.120 nan 8.360 nan 0.000 0.449 462 I N 1.284 121.811 120.570 -0.071 0.000 2.179 462 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 462 I C 2.671 178.760 176.117 -0.047 0.000 1.088 462 I CA 0.768 62.034 61.300 -0.058 0.000 1.357 462 I CB -1.285 36.686 38.000 -0.050 0.000 1.051 462 I HN 0.296 nan 8.210 nan 0.000 0.409 463 L N 0.700 121.897 121.223 -0.043 0.000 2.012 463 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 463 L C 2.787 179.676 176.870 0.033 0.000 1.073 463 L CA 2.181 57.004 54.840 -0.029 0.000 0.748 463 L CB -0.940 41.065 42.059 -0.090 0.000 0.891 463 L HN 0.180 nan 8.230 nan 0.000 0.431 464 S N -0.952 114.795 115.700 0.077 0.000 2.382 464 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 464 S C 2.263 176.815 174.600 -0.080 0.000 1.027 464 S CA 1.357 59.558 58.200 0.001 0.000 0.991 464 S CB -0.387 62.675 63.200 -0.231 0.000 0.823 464 S HN 0.522 nan 8.310 nan 0.000 0.469 465 R N 1.199 121.653 120.500 -0.076 0.000 2.096 465 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 465 R C 2.344 178.629 176.300 -0.025 0.000 1.127 465 R CA 2.182 58.247 56.100 -0.059 0.000 0.968 465 R CB -0.911 29.354 30.300 -0.058 0.000 0.861 465 R HN 0.417 nan 8.270 nan 0.000 0.440 466 S N 0.014 115.706 115.700 -0.014 0.000 2.355 466 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 466 S C 1.928 176.552 174.600 0.039 0.000 1.031 466 S CA 1.343 59.556 58.200 0.021 0.000 0.993 466 S CB -0.247 62.964 63.200 0.018 0.000 0.859 466 S HN 0.271 nan 8.310 nan 0.000 0.453 467 I N 1.219 121.768 120.570 -0.034 0.000 2.179 467 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 467 I C 2.257 178.293 176.117 -0.136 0.000 1.088 467 I CA 0.901 62.112 61.300 -0.150 0.000 1.357 467 I CB -0.498 37.271 38.000 -0.386 0.000 1.051 467 I HN 0.133 nan 8.210 nan 0.000 0.409 468 V N 1.154 120.982 119.914 -0.145 0.000 2.282 468 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 468 V C 2.563 178.681 176.094 0.039 0.000 1.057 468 V CA 2.262 64.504 62.300 -0.097 0.000 1.032 468 V CB -0.647 31.125 31.823 -0.085 0.000 0.645 468 V HN 0.392 nan 8.190 nan 0.000 0.447 469 K N 0.499 120.936 120.400 0.061 0.000 2.057 469 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 469 K C 2.196 178.898 176.600 0.170 0.000 1.049 469 K CA 1.647 57.994 56.287 0.100 0.000 0.931 469 K CB -0.385 32.168 32.500 0.088 0.000 0.714 469 K HN 0.370 nan 8.250 nan 0.000 0.440 470 R N -1.022 119.629 120.500 0.252 0.000 2.081 470 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 470 R C 2.412 178.936 176.300 0.372 0.000 1.131 470 R CA 1.732 58.041 56.100 0.349 0.000 0.960 470 R CB -0.486 30.138 30.300 0.540 0.000 0.856 470 R HN 0.394 nan 8.270 nan 0.000 0.436 471 W N 0.425 121.731 121.300 0.010 0.000 2.363 471 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 471 W C 2.336 178.821 176.519 -0.057 0.000 1.212 471 W CA 0.724 58.044 57.345 -0.040 0.000 1.260 471 W CB -0.076 29.310 29.460 -0.124 0.000 1.131 471 W HN 0.252 nan 8.180 nan 0.000 0.530 472 A N 0.480 123.389 122.820 0.148 0.000 1.898 472 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 472 A C 1.700 179.237 177.584 -0.079 0.000 1.181 472 A CA 1.660 53.694 52.037 -0.005 0.000 0.620 472 A CB -0.989 18.008 19.000 -0.006 0.000 0.819 472 A HN 0.193 nan 8.150 nan 0.000 0.442 473 N N -0.977 117.731 118.700 0.014 0.000 2.223 473 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 473 N C 1.328 176.809 175.510 -0.048 0.000 1.016 473 N CA 1.284 54.343 53.050 0.015 0.000 0.863 473 N CB -0.557 38.042 38.487 0.187 0.000 0.983 473 N HN 0.538 nan 8.380 nan 0.000 0.429 474 F N 1.496 121.338 119.950 -0.180 0.000 2.113 474 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 474 F C 2.139 177.808 175.800 -0.219 0.000 1.103 474 F CA 1.271 59.115 58.000 -0.259 0.000 1.248 474 F CB -0.472 38.295 39.000 -0.388 0.000 0.999 474 F HN 0.024 nan 8.300 nan 0.000 0.475 475 A N 0.464 123.156 122.820 -0.212 0.000 1.877 475 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 475 A C 2.245 179.611 177.584 -0.364 0.000 1.186 475 A CA 2.033 53.900 52.037 -0.285 0.000 0.620 475 A CB -0.690 18.205 19.000 -0.176 0.000 0.822 475 A HN 0.471 nan 8.150 nan 0.000 0.443 476 K N -1.867 118.250 120.400 -0.472 0.000 2.062 476 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 476 K C 1.050 177.274 176.600 -0.626 0.000 1.051 476 K CA 1.693 57.565 56.287 -0.691 0.000 0.941 476 K CB -0.196 31.547 32.500 -1.262 0.000 0.719 476 K HN 0.742 nan 8.250 nan 0.000 0.440 477 Y N -1.268 118.947 120.300 -0.142 0.000 2.527 477 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 477 Y C 1.059 176.849 175.900 -0.182 0.000 1.138 477 Y CA -0.270 57.754 58.100 -0.128 0.000 1.228 477 Y CB 1.390 39.807 38.460 -0.072 0.000 1.252 477 Y HN 0.156 nan 8.280 nan 0.000 0.531 478 G N 1.576 110.210 108.800 -0.278 0.000 2.153 478 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 478 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 478 G C -0.345 174.465 174.900 -0.150 0.000 0.994 478 G CA 0.348 45.202 45.100 -0.411 0.000 0.698 478 G HN 0.359 nan 8.290 nan 0.000 0.521 479 N N -0.219 118.412 118.700 -0.114 0.000 2.533 479 N HA 0.404 5.144 4.740 -0.000 0.000 0.289 479 N C -2.617 172.750 175.510 -0.239 0.000 1.103 479 N CA -1.637 51.281 53.050 -0.220 0.000 0.877 479 N CB 2.388 40.860 38.487 -0.024 0.000 1.419 479 N HN -0.029 nan 8.380 nan 0.000 0.517 480 P HA 0.067 nan 4.420 nan 0.000 0.237 480 P C -0.582 176.741 177.300 0.038 0.000 1.723 480 P CA -0.001 62.915 63.100 -0.306 0.000 0.882 480 P CB 0.075 31.274 31.700 -0.834 0.000 1.810 481 Q N 0.562 120.401 119.800 0.065 0.000 2.221 481 Q HA 0.292 4.632 4.340 -0.000 0.000 0.242 481 Q C 0.207 176.307 176.000 0.168 0.000 0.940 481 Q CA -0.210 55.690 55.803 0.161 0.000 0.896 481 Q CB 1.409 30.219 28.738 0.121 0.000 1.226 481 Q HN 0.170 nan 8.270 nan 0.000 0.463 482 E N 1.651 121.949 120.200 0.163 0.000 2.183 482 E HA 0.129 4.479 4.350 -0.000 0.000 0.250 482 E C 0.054 176.715 176.600 0.101 0.000 0.901 482 E CA -0.220 56.257 56.400 0.128 0.000 0.741 482 E CB 0.733 30.504 29.700 0.118 0.000 1.182 482 E HN 0.697 nan 8.360 nan 0.000 0.425 483 T N 0.919 115.526 114.554 0.087 0.000 3.088 483 T HA 0.007 4.357 4.350 -0.000 0.000 0.259 483 T C 1.131 175.862 174.700 0.051 0.000 1.122 483 T CA 0.610 62.750 62.100 0.066 0.000 1.095 483 T CB 0.193 69.091 68.868 0.050 0.000 0.930 483 T HN 0.349 nan 8.240 nan 0.000 0.508 484 Q N 0.788 120.618 119.800 0.049 0.000 2.373 484 Q HA 0.219 4.558 4.340 -0.000 0.000 0.210 484 Q C 0.529 176.549 176.000 0.033 0.000 0.913 484 Q CA 0.311 56.136 55.803 0.038 0.000 0.911 484 Q CB 0.252 29.012 28.738 0.036 0.000 1.040 484 Q HN 0.372 nan 8.270 nan 0.000 0.521 485 N N 1.202 119.923 118.700 0.036 0.000 2.546 485 N HA 0.083 4.823 4.740 -0.000 0.000 0.286 485 N C -0.490 175.037 175.510 0.028 0.000 1.259 485 N CA 0.526 53.593 53.050 0.027 0.000 0.939 485 N CB 0.544 39.044 38.487 0.022 0.000 1.243 485 N HN 0.250 nan 8.380 nan 0.000 0.511 486 Q N -1.199 118.620 119.800 0.032 0.000 2.439 486 Q HA -0.216 4.124 4.340 -0.000 0.000 0.325 486 Q C -0.166 175.855 176.000 0.035 0.000 1.372 486 Q CA 1.067 56.889 55.803 0.032 0.000 0.909 486 Q CB -2.921 25.831 28.738 0.023 0.000 1.167 486 Q HN 0.401 nan 8.270 nan 0.000 0.418 487 S N 0.426 116.155 115.700 0.047 0.000 2.687 487 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 487 S C 0.641 175.279 174.600 0.064 0.000 1.170 487 S CA -0.041 58.190 58.200 0.052 0.000 1.008 487 S CB 1.650 64.891 63.200 0.067 0.000 1.026 487 S HN 0.774 nan 8.310 nan 0.000 0.541 488 T N 2.387 116.975 114.554 0.057 0.000 2.902 488 T HA 0.109 4.459 4.350 -0.000 0.000 0.301 488 T C 0.472 175.242 174.700 0.116 0.000 1.012 488 T CA 0.093 62.233 62.100 0.065 0.000 1.151 488 T CB 0.542 69.431 68.868 0.035 0.000 0.946 488 T HN 0.517 nan 8.240 nan 0.000 0.542 489 S N 2.666 118.449 115.700 0.138 0.000 2.565 489 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 489 S C -0.588 174.197 174.600 0.309 0.000 1.326 489 S CA -0.787 57.535 58.200 0.204 0.000 1.045 489 S CB 0.152 63.455 63.200 0.171 0.000 0.918 489 S HN 0.654 nan 8.310 nan 0.000 0.505 490 W N 7.751 129.154 121.300 0.172 0.000 2.342 490 W HA 0.421 5.080 4.660 -0.000 0.000 0.310 490 W C -2.537 174.195 176.519 0.354 0.000 1.128 490 W CA -2.883 54.614 57.345 0.254 0.000 1.322 490 W CB 0.651 30.255 29.460 0.239 0.000 1.251 490 W HN 0.528 nan 8.180 nan 0.000 0.439 491 P HA 0.124 nan 4.420 nan 0.000 0.279 491 P C -0.458 177.117 177.300 0.458 0.000 1.252 491 P CA -0.225 63.163 63.100 0.481 0.000 0.811 491 P CB 1.887 33.771 31.700 0.307 0.000 1.035 492 V N 2.517 122.543 119.914 0.188 0.000 2.843 492 V HA -0.038 4.082 4.120 -0.000 0.000 0.305 492 V C 0.585 176.721 176.094 0.070 0.000 1.065 492 V CA 0.253 62.462 62.300 -0.152 0.000 1.116 492 V CB -0.550 31.171 31.823 -0.170 0.000 0.968 492 V HN 0.449 nan 8.190 nan 0.000 0.487 493 F N 5.585 125.481 119.950 -0.090 0.000 2.411 493 F HA 0.512 5.039 4.527 -0.000 0.000 0.355 493 F C 0.262 176.064 175.800 0.004 0.000 1.117 493 F CA -0.308 57.721 58.000 0.048 0.000 1.139 493 F CB 0.432 39.510 39.000 0.130 0.000 1.120 493 F HN 0.399 nan 8.300 nan 0.000 0.493 494 K N 3.012 123.286 120.400 -0.211 0.000 2.318 494 K HA 0.262 4.582 4.320 -0.000 0.000 0.249 494 K C 0.815 177.246 176.600 -0.280 0.000 0.942 494 K CA -0.278 55.938 56.287 -0.119 0.000 0.808 494 K CB 1.973 34.421 32.500 -0.087 0.000 1.189 494 K HN 0.612 nan 8.250 nan 0.000 0.428 495 S N -0.078 115.571 115.700 -0.085 0.000 2.420 495 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 495 S C 1.435 175.959 174.600 -0.126 0.000 1.023 495 S CA 1.824 59.984 58.200 -0.067 0.000 0.991 495 S CB -0.391 62.810 63.200 0.001 0.000 0.792 495 S HN 0.618 nan 8.310 nan 0.000 0.488 496 T N 2.363 116.841 114.554 -0.127 0.000 2.684 496 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 496 T C 1.782 176.399 174.700 -0.139 0.000 1.057 496 T CA 1.317 63.353 62.100 -0.106 0.000 1.162 496 T CB -0.394 68.429 68.868 -0.074 0.000 0.868 496 T HN 0.557 nan 8.240 nan 0.000 0.409 497 E N 0.980 121.086 120.200 -0.157 0.000 2.152 497 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 497 E C 0.243 176.707 176.600 -0.227 0.000 0.983 497 E CA 0.180 56.492 56.400 -0.145 0.000 0.818 497 E CB -0.061 29.580 29.700 -0.098 0.000 0.758 497 E HN 0.439 nan 8.360 nan 0.000 0.467 498 Q N 0.585 120.100 119.800 -0.476 0.000 2.451 498 Q HA -0.201 4.139 4.340 -0.000 0.000 0.305 498 Q C -0.957 174.863 176.000 -0.301 0.000 1.345 498 Q CA 0.460 55.758 55.803 -0.841 0.000 0.854 498 Q CB -1.355 27.078 28.738 -0.508 0.000 1.162 498 Q HN 0.209 nan 8.270 nan 0.000 0.440 499 K N 0.927 121.245 120.400 -0.136 0.000 2.270 499 K HA 0.407 4.727 4.320 -0.000 0.000 0.276 499 K C -0.193 176.684 176.600 0.463 0.000 1.023 499 K CA -0.023 56.339 56.287 0.124 0.000 0.955 499 K CB 0.473 33.036 32.500 0.104 0.000 0.975 499 K HN 0.249 nan 8.250 nan 0.000 0.471 500 Y N -0.695 119.798 120.300 0.322 0.000 2.588 500 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 500 Y C -1.569 174.491 175.900 0.265 0.000 1.065 500 Y CA -1.691 56.693 58.100 0.473 0.000 1.038 500 Y CB 0.786 39.573 38.460 0.544 0.000 1.297 500 Y HN 0.327 nan 8.280 nan 0.000 0.467 501 L N 2.823 124.192 121.223 0.243 0.000 2.317 501 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 501 L C -0.115 176.817 176.870 0.103 0.000 1.024 501 L CA -0.184 54.574 54.840 -0.138 0.000 0.810 501 L CB 1.772 43.320 42.059 -0.851 0.000 1.240 501 L HN 0.959 nan 8.230 nan 0.000 0.427 502 T N 3.137 117.737 114.554 0.078 0.000 2.875 502 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 502 T C -0.270 174.452 174.700 0.037 0.000 0.995 502 T CA -0.663 61.559 62.100 0.203 0.000 1.060 502 T CB 0.733 69.732 68.868 0.218 0.000 0.967 502 T HN 0.499 nan 8.240 nan 0.000 0.476 503 L N 3.947 125.187 121.223 0.028 0.000 2.305 503 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 503 L C -0.293 176.429 176.870 -0.246 0.000 1.013 503 L CA -0.765 54.022 54.840 -0.089 0.000 0.819 503 L CB 0.997 43.054 42.059 -0.004 0.000 1.227 503 L HN 0.984 nan 8.230 nan 0.000 0.417 504 N N -0.887 117.683 118.700 -0.216 0.000 3.020 504 N HA 0.265 5.005 4.740 -0.000 0.000 0.248 504 N C 0.264 175.646 175.510 -0.214 0.000 1.480 504 N CA -0.300 52.600 53.050 -0.250 0.000 0.874 504 N CB 0.869 39.267 38.487 -0.149 0.000 1.433 504 N HN 0.304 nan 8.380 nan 0.000 0.530 505 T N -3.076 111.345 114.554 -0.221 0.000 2.978 505 T HA 0.043 4.393 4.350 -0.000 0.000 0.262 505 T C 0.789 175.434 174.700 -0.092 0.000 1.063 505 T CA 0.981 62.967 62.100 -0.190 0.000 1.140 505 T CB -0.429 68.306 68.868 -0.222 0.000 0.886 505 T HN 0.546 nan 8.240 nan 0.000 0.470 506 E N 2.328 122.493 120.200 -0.058 0.000 1.987 506 E HA 0.015 4.365 4.350 -0.000 0.000 0.200 506 E C 0.656 177.238 176.600 -0.031 0.000 0.990 506 E CA 1.199 57.580 56.400 -0.031 0.000 0.859 506 E CB -0.141 29.551 29.700 -0.014 0.000 0.805 506 E HN 0.626 nan 8.360 nan 0.000 0.499 507 S N 0.454 116.138 115.700 -0.027 0.000 2.614 507 S HA 0.260 4.730 4.470 -0.000 0.000 0.288 507 S C -0.373 174.212 174.600 -0.025 0.000 1.137 507 S CA -0.957 57.230 58.200 -0.022 0.000 0.992 507 S CB 1.711 64.905 63.200 -0.010 0.000 1.026 507 S HN 0.264 nan 8.310 nan 0.000 0.486 508 T N 2.221 116.756 114.554 -0.030 0.000 2.832 508 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 508 T C -0.167 174.515 174.700 -0.030 0.000 0.968 508 T CA -0.458 61.619 62.100 -0.037 0.000 1.107 508 T CB 0.041 68.880 68.868 -0.048 0.000 0.916 508 T HN 0.782 nan 8.240 nan 0.000 0.517 509 R N 2.997 123.476 120.500 -0.035 0.000 2.854 509 R HA 0.583 4.923 4.340 -0.000 0.000 0.271 509 R C -0.639 175.606 176.300 -0.092 0.000 0.994 509 R CA -1.177 54.895 56.100 -0.047 0.000 0.945 509 R CB 1.481 31.759 30.300 -0.038 0.000 1.194 509 R HN 0.510 nan 8.270 nan 0.000 0.476 510 I N 3.041 123.557 120.570 -0.090 0.000 2.315 510 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 510 I C 0.010 175.996 176.117 -0.218 0.000 1.006 510 I CA -0.130 61.095 61.300 -0.126 0.000 1.265 510 I CB 0.968 38.947 38.000 -0.035 0.000 1.387 510 I HN 0.494 nan 8.210 nan 0.000 0.475 511 M N 5.038 124.352 119.600 -0.477 0.000 2.755 511 M HA 0.542 5.022 4.480 -0.000 0.000 0.298 511 M C 0.011 176.021 176.300 -0.483 0.000 1.251 511 M CA -0.634 54.331 55.300 -0.559 0.000 0.817 511 M CB 2.182 34.282 32.600 -0.834 0.000 1.760 511 M HN 0.587 nan 8.290 nan 0.000 0.473 512 T N -2.234 112.238 114.554 -0.136 0.000 2.900 512 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 512 T C -0.622 174.221 174.700 0.238 0.000 1.044 512 T CA -0.947 61.205 62.100 0.087 0.000 0.995 512 T CB 1.773 70.646 68.868 0.007 0.000 1.072 512 T HN 0.646 nan 8.240 nan 0.000 0.473 513 K N 0.817 121.336 120.400 0.198 0.000 3.653 513 K HA -0.165 4.155 4.320 -0.000 0.000 0.275 513 K C -0.187 176.466 176.600 0.088 0.000 0.962 513 K CA -0.204 56.143 56.287 0.100 0.000 0.773 513 K CB -1.462 31.067 32.500 0.047 0.000 1.463 513 K HN 0.620 nan 8.250 nan 0.000 0.450 514 L N 1.880 123.091 121.223 -0.020 0.000 2.578 514 L HA -0.055 4.285 4.340 -0.000 0.000 0.279 514 L C 0.789 177.585 176.870 -0.123 0.000 1.227 514 L CA 0.807 55.486 54.840 -0.268 0.000 0.900 514 L CB 0.097 41.648 42.059 -0.846 0.000 1.144 514 L HN 0.415 nan 8.230 nan 0.000 0.496 515 R N 2.901 123.369 120.500 -0.053 0.000 3.405 515 R HA -0.287 4.052 4.340 -0.000 0.000 0.258 515 R C 1.246 177.594 176.300 0.079 0.000 1.030 515 R CA 0.761 56.889 56.100 0.047 0.000 0.691 515 R CB -2.440 27.917 30.300 0.095 0.000 1.093 515 R HN 0.895 nan 8.270 nan 0.000 0.448 516 A N 0.899 123.754 122.820 0.057 0.000 1.873 516 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 516 A C 2.142 179.784 177.584 0.096 0.000 1.193 516 A CA 1.716 53.794 52.037 0.068 0.000 0.629 516 A CB -0.244 18.786 19.000 0.049 0.000 0.826 516 A HN 0.583 nan 8.150 nan 0.000 0.447 517 Q N -1.237 118.618 119.800 0.093 0.000 2.119 517 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 517 Q C 2.280 178.405 176.000 0.207 0.000 0.972 517 Q CA 1.643 57.519 55.803 0.121 0.000 0.847 517 Q CB -0.189 28.588 28.738 0.065 0.000 0.903 517 Q HN 0.791 nan 8.270 nan 0.000 0.433 518 Q N -0.122 119.814 119.800 0.227 0.000 2.049 518 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 518 Q C 2.183 178.398 176.000 0.360 0.000 0.971 518 Q CA 1.402 57.395 55.803 0.317 0.000 0.833 518 Q CB -0.269 28.700 28.738 0.384 0.000 0.896 518 Q HN 0.329 nan 8.270 nan 0.000 0.434 519 c N 0.272 119.071 118.600 0.331 0.000 2.432 519 c HA -0.020 4.550 4.570 -0.000 0.000 0.280 519 c C 2.373 176.606 174.090 0.238 0.000 1.353 519 c CA 0.278 56.814 56.329 0.344 0.000 1.766 519 c CB -0.740 41.912 42.510 0.238 0.000 1.924 519 c HN 0.436 nan 8.230 nan 0.000 0.509 520 R N -0.133 120.464 120.500 0.162 0.000 2.096 520 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 520 R C 2.040 178.388 176.300 0.081 0.000 1.127 520 R CA 1.604 57.772 56.100 0.114 0.000 0.968 520 R CB -0.481 29.877 30.300 0.097 0.000 0.861 520 R HN 0.618 nan 8.270 nan 0.000 0.440 521 F N -0.129 119.723 119.950 -0.162 0.000 2.075 521 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 521 F C 1.576 177.268 175.800 -0.181 0.000 1.113 521 F CA 1.470 59.257 58.000 -0.354 0.000 1.218 521 F CB -0.389 37.942 39.000 -1.115 0.000 0.984 521 F HN -0.020 nan 8.300 nan 0.000 0.472 522 W N 0.278 121.606 121.300 0.047 0.000 2.418 522 W HA -0.099 4.561 4.660 -0.000 0.000 0.292 522 W C 2.545 179.097 176.519 0.054 0.000 1.213 522 W CA 1.558 58.920 57.345 0.028 0.000 1.283 522 W CB -0.907 28.689 29.460 0.227 0.000 1.119 522 W HN -0.131 nan 8.180 nan 0.000 0.542 523 T N -1.083 113.636 114.554 0.274 0.000 2.896 523 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 523 T C 1.765 176.535 174.700 0.117 0.000 1.050 523 T CA 1.618 63.833 62.100 0.192 0.000 1.140 523 T CB -0.275 68.697 68.868 0.172 0.000 0.877 523 T HN -0.038 nan 8.240 nan 0.000 0.457 524 S N 0.423 116.174 115.700 0.087 0.000 2.384 524 S HA 0.262 4.732 4.470 -0.000 0.000 0.217 524 S C 1.518 176.158 174.600 0.067 0.000 1.041 524 S CA -0.026 58.219 58.200 0.076 0.000 0.948 524 S CB -0.394 62.857 63.200 0.085 0.000 0.872 524 S HN 0.464 nan 8.310 nan 0.000 0.512 525 F N 1.550 121.410 119.950 -0.150 0.000 2.025 525 F HA -0.045 4.482 4.527 -0.000 0.000 0.291 525 F C 2.053 177.708 175.800 -0.241 0.000 1.150 525 F CA 1.294 59.166 58.000 -0.213 0.000 1.166 525 F CB -0.440 38.371 39.000 -0.316 0.000 0.995 525 F HN 0.174 nan 8.300 nan 0.000 0.474 526 F N 1.956 121.309 119.950 -0.993 0.000 2.135 526 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 526 F C -1.086 174.433 175.800 -0.469 0.000 1.074 526 F CA 1.719 59.164 58.000 -0.924 0.000 1.262 526 F CB -1.775 36.822 39.000 -0.671 0.000 1.013 526 F HN -0.003 nan 8.300 nan 0.000 0.489 527 P HA -0.148 nan 4.420 nan 0.000 0.228 527 P C 0.905 178.049 177.300 -0.260 0.000 1.151 527 P CA 1.622 64.640 63.100 -0.137 0.000 0.770 527 P CB -0.065 31.631 31.700 -0.005 0.000 0.786 528 K N -0.605 119.566 120.400 -0.382 0.000 2.137 528 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 528 K C 1.241 177.633 176.600 -0.346 0.000 1.052 528 K CA 0.379 56.484 56.287 -0.303 0.000 0.961 528 K CB -0.581 31.779 32.500 -0.233 0.000 0.741 528 K HN 0.096 nan 8.250 nan 0.000 0.452 529 V N 0.000 119.572 119.914 -0.571 0.000 2.409 529 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 529 V CA 0.000 62.046 62.300 -0.423 0.000 1.235 529 V CB 0.000 31.482 31.823 -0.569 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556