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 1xlw_1_A DATA FIRST_RESID 4 DATA SEQUENCE IIIATKNGKV RGMQLTVFGG TVTAFLGIPY AQPPLGRLRF KKPQSLTKWS DATA SEQUENCE DIWNATKYAN ScXQNIDQSF 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 DQYTKAEEIL 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 0.000 176.216 176.117 0.165 0.000 1.063 4 I CA 0.000 61.352 61.300 0.086 0.000 1.566 4 I CB 0.000 38.050 38.000 0.084 0.000 1.214 5 I N 5.999 126.666 120.570 0.161 0.000 2.466 5 I HA 0.569 4.739 4.170 0.000 0.000 0.289 5 I C -0.816 175.361 176.117 0.100 0.000 1.026 5 I CA -0.593 60.816 61.300 0.182 0.000 1.078 5 I CB 1.754 39.831 38.000 0.129 0.000 1.249 5 I HN 0.333 nan 8.210 nan 0.000 0.429 6 I N 4.908 125.512 120.570 0.056 0.000 2.441 6 I HA 0.535 4.705 4.170 0.000 0.000 0.295 6 I C 0.351 176.377 176.117 -0.151 0.000 0.994 6 I CA -0.666 60.503 61.300 -0.218 0.000 1.144 6 I CB 1.863 39.388 38.000 -0.793 0.000 1.314 6 I HN 0.553 nan 8.210 nan 0.000 0.445 7 A N 4.852 127.573 122.820 -0.166 0.000 2.320 7 A HA 0.624 4.944 4.320 0.000 0.000 0.287 7 A C 0.386 177.871 177.584 -0.165 0.000 1.181 7 A CA -0.273 51.694 52.037 -0.117 0.000 0.831 7 A CB 0.281 19.222 19.000 -0.098 0.000 1.102 7 A HN 0.822 nan 8.150 nan 0.000 0.513 8 T N -0.206 114.277 114.554 -0.119 0.000 2.938 8 T HA 0.417 4.767 4.350 0.000 0.000 0.285 8 T C 0.879 175.469 174.700 -0.184 0.000 1.028 8 T CA -0.796 61.227 62.100 -0.127 0.000 1.005 8 T CB 0.983 69.881 68.868 0.049 0.000 1.157 8 T HN 0.405 nan 8.240 nan 0.000 0.550 9 K N 1.057 121.339 120.400 -0.197 0.000 2.113 9 K HA -0.127 4.194 4.320 0.000 0.000 0.208 9 K C 1.407 177.874 176.600 -0.221 0.000 1.047 9 K CA 1.848 58.025 56.287 -0.184 0.000 0.928 9 K CB -0.701 31.699 32.500 -0.166 0.000 0.716 9 K HN 0.690 nan 8.250 nan 0.000 0.446 10 N N -0.652 117.873 118.700 -0.292 0.000 2.280 10 N HA 0.140 4.880 4.740 0.000 0.000 0.192 10 N C 0.381 175.197 175.510 -1.158 0.000 1.109 10 N CA 0.448 53.188 53.050 -0.517 0.000 0.855 10 N CB 1.287 39.558 38.487 -0.361 0.000 0.974 10 N HN 0.248 nan 8.380 nan 0.000 0.482 11 G N -0.265 107.986 108.800 -0.916 0.000 2.368 11 G HA2 0.000 3.961 3.960 0.000 0.000 0.302 11 G HA3 0.000 3.961 3.960 0.000 0.000 0.302 11 G C -1.685 173.048 174.900 -0.279 0.000 1.329 11 G CA -1.060 43.455 45.100 -0.975 0.000 0.935 11 G HN -0.048 nan 8.290 nan 0.000 0.590 12 K N -0.363 120.085 120.400 0.080 0.000 2.218 12 K HA 0.574 4.894 4.320 0.000 0.000 0.276 12 K C 0.181 177.141 176.600 0.600 0.000 1.022 12 K CA -0.398 56.061 56.287 0.287 0.000 0.946 12 K CB 1.777 34.412 32.500 0.225 0.000 1.000 12 K HN 1.047 nan 8.250 nan 0.000 0.468 13 V N 0.139 120.338 119.914 0.475 0.000 2.656 13 V HA 0.529 4.649 4.120 0.000 0.000 0.307 13 V C -0.690 175.718 176.094 0.523 0.000 1.051 13 V CA -1.167 61.480 62.300 0.578 0.000 0.893 13 V CB 1.683 33.883 31.823 0.629 0.000 0.999 13 V HN 0.803 nan 8.190 nan 0.000 0.426 14 R N 2.824 123.592 120.500 0.446 0.000 2.312 14 R HA 0.750 5.090 4.340 0.000 0.000 0.311 14 R C 0.346 176.763 176.300 0.195 0.000 1.004 14 R CA 0.224 56.507 56.100 0.304 0.000 0.902 14 R CB 1.525 31.917 30.300 0.154 0.000 1.073 14 R HN 1.141 nan 8.270 nan 0.000 0.457 15 G N 3.040 111.741 108.800 -0.165 0.000 2.671 15 G HA2 0.530 4.490 3.960 0.000 0.000 0.275 15 G HA3 0.530 4.490 3.960 0.000 0.000 0.275 15 G C -0.587 174.061 174.900 -0.421 0.000 1.368 15 G CA -0.877 43.738 45.100 -0.808 0.000 1.044 15 G HN 0.671 nan 8.290 nan 0.000 0.543 16 M N -1.226 118.110 119.600 -0.440 0.000 2.501 16 M HA 0.543 5.023 4.480 0.000 0.000 0.293 16 M C -1.330 174.848 176.300 -0.203 0.000 1.192 16 M CA -0.991 54.161 55.300 -0.247 0.000 0.886 16 M CB 2.504 34.984 32.600 -0.200 0.000 1.710 16 M HN 0.245 nan 8.290 nan 0.000 0.457 17 Q N 3.076 122.802 119.800 -0.123 0.000 2.243 17 Q HA 0.683 5.023 4.340 0.000 0.000 0.252 17 Q C -1.277 174.684 176.000 -0.065 0.000 0.909 17 Q CA -0.285 55.471 55.803 -0.078 0.000 0.922 17 Q CB 2.272 30.981 28.738 -0.047 0.000 1.215 17 Q HN 0.776 nan 8.270 nan 0.000 0.427 18 L N 1.077 122.271 121.223 -0.048 0.000 2.381 18 L HA 0.468 4.808 4.340 0.000 0.000 0.268 18 L C -0.113 176.727 176.870 -0.049 0.000 0.997 18 L CA -0.825 53.984 54.840 -0.051 0.000 0.818 18 L CB 2.131 44.159 42.059 -0.053 0.000 1.310 18 L HN 0.426 nan 8.230 nan 0.000 0.416 19 T N 2.292 116.816 114.554 -0.050 0.000 2.743 19 T HA 0.517 4.867 4.350 0.000 0.000 0.293 19 T C -0.247 174.401 174.700 -0.087 0.000 0.945 19 T CA -0.319 61.757 62.100 -0.041 0.000 1.030 19 T CB 1.162 70.022 68.868 -0.013 0.000 0.912 19 T HN 0.253 nan 8.240 nan 0.000 0.483 20 V N 4.695 124.545 119.914 -0.107 0.000 2.567 20 V HA 0.367 4.487 4.120 0.000 0.000 0.298 20 V C -0.168 175.860 176.094 -0.111 0.000 1.047 20 V CA -1.093 61.043 62.300 -0.274 0.000 0.880 20 V CB 0.604 32.170 31.823 -0.427 0.000 1.009 20 V HN 1.082 nan 8.190 nan 0.000 0.429 21 F N 3.271 123.270 119.950 0.082 0.000 3.027 21 F HA -0.236 4.292 4.527 0.000 0.000 0.276 21 F C 1.593 177.421 175.800 0.046 0.000 0.967 21 F CA 0.666 58.707 58.000 0.067 0.000 0.929 21 F CB -1.089 37.956 39.000 0.075 0.000 0.873 21 F HN 1.043 nan 8.300 nan 0.000 0.787 22 G N -0.288 108.622 108.800 0.184 0.000 2.160 22 G HA2 0.060 4.020 3.960 0.000 0.000 0.251 22 G HA3 0.060 4.020 3.960 0.000 0.000 0.251 22 G C 0.337 175.293 174.900 0.094 0.000 1.008 22 G CA 0.106 45.276 45.100 0.117 0.000 0.724 22 G HN 1.497 nan 8.290 nan 0.000 0.514 23 G N -2.324 106.527 108.800 0.086 0.000 2.827 23 G HA2 0.823 4.783 3.960 0.000 0.000 0.296 23 G HA3 0.823 4.783 3.960 0.000 0.000 0.296 23 G C -0.937 173.984 174.900 0.036 0.000 1.362 23 G CA 0.363 45.504 45.100 0.068 0.000 0.809 23 G HN 0.747 nan 8.290 nan 0.000 0.522 24 T N -0.208 114.366 114.554 0.034 0.000 2.861 24 T HA 0.611 4.961 4.350 0.000 0.000 0.287 24 T C -0.825 173.892 174.700 0.029 0.000 1.003 24 T CA -0.301 61.811 62.100 0.020 0.000 0.977 24 T CB 1.871 70.754 68.868 0.025 0.000 0.996 24 T HN 0.432 nan 8.240 nan 0.000 0.448 25 V N 2.773 122.697 119.914 0.017 0.000 2.555 25 V HA 0.525 4.645 4.120 0.000 0.000 0.302 25 V C 0.118 176.247 176.094 0.059 0.000 1.038 25 V CA -0.808 61.528 62.300 0.060 0.000 0.887 25 V CB 2.194 34.050 31.823 0.055 0.000 0.991 25 V HN 1.002 nan 8.190 nan 0.000 0.434 26 T N 3.955 118.567 114.554 0.095 0.000 2.767 26 T HA 0.688 5.038 4.350 0.000 0.000 0.288 26 T C 0.001 174.704 174.700 0.005 0.000 0.963 26 T CA -0.232 61.875 62.100 0.012 0.000 1.019 26 T CB 1.327 70.239 68.868 0.073 0.000 0.923 26 T HN 0.929 nan 8.240 nan 0.000 0.468 27 A N 3.050 125.729 122.820 -0.234 0.000 2.331 27 A HA 0.798 5.118 4.320 0.000 0.000 0.320 27 A C -1.019 176.236 177.584 -0.549 0.000 1.138 27 A CA -0.730 51.089 52.037 -0.363 0.000 0.790 27 A CB 0.549 19.327 19.000 -0.370 0.000 1.206 27 A HN 0.755 nan 8.150 nan 0.000 0.470 28 F N 2.751 122.522 119.950 -0.298 0.000 2.434 28 F HA 0.412 4.940 4.527 0.000 0.000 0.367 28 F C -0.215 175.390 175.800 -0.325 0.000 1.093 28 F CA -0.286 57.616 58.000 -0.163 0.000 1.085 28 F CB 1.298 40.308 39.000 0.016 0.000 1.322 28 F HN 0.342 nan 8.300 nan 0.000 0.452 29 L N 2.645 123.741 121.223 -0.212 0.000 2.295 29 L HA 0.639 4.979 4.340 0.000 0.000 0.285 29 L C 0.854 177.678 176.870 -0.077 0.000 1.035 29 L CA -0.838 53.822 54.840 -0.301 0.000 0.806 29 L CB 1.442 43.178 42.059 -0.538 0.000 1.214 29 L HN 0.845 nan 8.230 nan 0.000 0.426 30 G N 3.785 112.583 108.800 -0.003 0.000 2.289 30 G HA2 -0.237 3.724 3.960 0.000 0.000 0.280 30 G HA3 -0.237 3.724 3.960 0.000 0.000 0.280 30 G C -0.201 174.792 174.900 0.155 0.000 1.089 30 G CA -0.443 44.708 45.100 0.086 0.000 0.939 30 G HN 0.514 nan 8.290 nan 0.000 0.499 31 I N 1.816 122.386 120.570 -0.001 0.000 2.441 31 I HA 0.256 4.426 4.170 0.000 0.000 0.287 31 I C -1.331 174.629 176.117 -0.262 0.000 1.049 31 I CA -2.204 58.946 61.300 -0.251 0.000 1.381 31 I CB 1.090 38.913 38.000 -0.295 0.000 1.409 31 I HN 0.017 nan 8.210 nan 0.000 0.523 32 P HA 0.032 nan 4.420 nan 0.000 0.275 32 P C -0.798 176.285 177.300 -0.362 0.000 1.227 32 P CA 0.189 62.902 63.100 -0.646 0.000 0.781 32 P CB 0.508 31.688 31.700 -0.867 0.000 0.906 33 Y N 0.780 120.837 120.300 -0.406 0.000 2.563 33 Y HA 0.741 5.291 4.550 0.000 0.000 0.250 33 Y C -0.146 175.707 175.900 -0.079 0.000 1.126 33 Y CA -0.609 57.361 58.100 -0.218 0.000 1.231 33 Y CB 0.209 38.483 38.460 -0.311 0.000 1.288 33 Y HN 0.480 nan 8.280 nan 0.000 0.537 34 A N 0.265 122.785 122.820 -0.500 0.000 2.602 34 A HA 0.529 4.849 4.320 0.000 0.000 0.290 34 A C -1.260 176.156 177.584 -0.279 0.000 1.114 34 A CA -0.968 50.881 52.037 -0.314 0.000 0.683 34 A CB 1.081 19.851 19.000 -0.383 0.000 1.281 34 A HN 0.058 nan 8.150 nan 0.000 0.416 35 Q N 0.796 120.503 119.800 -0.154 0.000 2.300 35 Q HA 0.228 4.568 4.340 0.000 0.000 0.280 35 Q C -2.244 173.659 176.000 -0.163 0.000 1.033 35 Q CA -1.171 54.561 55.803 -0.117 0.000 0.903 35 Q CB 0.116 28.817 28.738 -0.061 0.000 1.195 35 Q HN 0.315 nan 8.270 nan 0.000 0.386 36 P HA -0.010 nan 4.420 nan 0.000 0.261 36 P C -2.304 174.936 177.300 -0.100 0.000 1.183 36 P CA -0.684 62.342 63.100 -0.123 0.000 0.761 36 P CB 0.029 31.701 31.700 -0.047 0.000 0.785 37 P HA 0.142 nan 4.420 nan 0.000 0.219 37 P C -0.742 176.491 177.300 -0.113 0.000 1.832 37 P CA 0.250 63.285 63.100 -0.107 0.000 1.014 37 P CB 0.053 31.684 31.700 -0.115 0.000 1.939 38 L N 0.118 121.288 121.223 -0.087 0.000 2.334 38 L HA 0.688 5.028 4.340 0.000 0.000 0.270 38 L C 1.562 178.387 176.870 -0.076 0.000 1.018 38 L CA -0.300 54.489 54.840 -0.084 0.000 0.811 38 L CB 0.995 43.022 42.059 -0.053 0.000 1.271 38 L HN 0.346 nan 8.230 nan 0.000 0.443 39 G N 1.945 110.697 108.800 -0.079 0.000 2.601 39 G HA2 -0.385 3.575 3.960 0.000 0.000 0.306 39 G HA3 -0.385 3.575 3.960 0.000 0.000 0.306 39 G C 0.878 175.747 174.900 -0.051 0.000 1.172 39 G CA 0.720 45.787 45.100 -0.054 0.000 0.966 39 G HN 0.908 nan 8.290 nan 0.000 0.542 40 R N 1.196 121.677 120.500 -0.031 0.000 2.235 40 R HA 0.324 4.664 4.340 0.000 0.000 0.213 40 R C 2.431 178.717 176.300 -0.022 0.000 1.059 40 R CA 1.602 57.692 56.100 -0.016 0.000 0.997 40 R CB -0.350 29.946 30.300 -0.006 0.000 0.884 40 R HN 0.514 nan 8.270 nan 0.000 0.462 41 L N 0.933 122.128 121.223 -0.045 0.000 2.554 41 L HA 0.133 4.473 4.340 0.000 0.000 0.226 41 L C 1.357 178.173 176.870 -0.090 0.000 1.137 41 L CA -0.086 54.722 54.840 -0.054 0.000 0.863 41 L CB -0.302 41.721 42.059 -0.059 0.000 0.985 41 L HN 0.166 nan 8.230 nan 0.000 0.451 42 R N 0.657 121.065 120.500 -0.152 0.000 2.522 42 R HA -0.065 4.275 4.340 0.000 0.000 0.284 42 R C 0.061 176.202 176.300 -0.265 0.000 1.032 42 R CA 0.188 56.083 56.100 -0.342 0.000 1.049 42 R CB 0.174 30.165 30.300 -0.516 0.000 0.956 42 R HN 0.108 nan 8.270 nan 0.000 0.422 43 F N -0.014 119.906 119.950 -0.051 0.000 2.748 43 F HA -0.313 4.214 4.527 0.000 0.000 0.370 43 F C 0.101 175.871 175.800 -0.050 0.000 0.620 43 F CA 1.048 59.016 58.000 -0.054 0.000 1.233 43 F CB -1.468 37.505 39.000 -0.045 0.000 1.708 43 F HN 0.581 nan 8.300 nan 0.000 0.298 44 K N 1.069 121.514 120.400 0.076 0.000 2.090 44 K HA 0.443 4.763 4.320 0.000 0.000 0.249 44 K C 0.549 177.140 176.600 -0.015 0.000 0.995 44 K CA -1.030 55.271 56.287 0.023 0.000 0.914 44 K CB 0.998 33.496 32.500 -0.004 0.000 1.057 44 K HN -0.022 nan 8.250 nan 0.000 0.462 45 K N 2.292 122.658 120.400 -0.057 0.000 2.440 45 K HA 0.044 4.364 4.320 0.000 0.000 0.270 45 K C -2.184 174.384 176.600 -0.053 0.000 0.980 45 K CA -1.128 55.103 56.287 -0.093 0.000 0.953 45 K CB -0.091 32.238 32.500 -0.285 0.000 0.925 45 K HN 0.378 nan 8.250 nan 0.000 0.497 46 P HA 0.000 nan 4.420 nan 0.000 0.271 46 P C -0.924 176.365 177.300 -0.019 0.000 1.216 46 P CA 0.023 63.113 63.100 -0.016 0.000 0.776 46 P CB 0.752 32.472 31.700 0.035 0.000 0.881 47 Q N 0.741 120.520 119.800 -0.035 0.000 2.266 47 Q HA 0.319 4.659 4.340 0.000 0.000 0.261 47 Q C 0.320 176.317 176.000 -0.006 0.000 0.985 47 Q CA -0.600 55.191 55.803 -0.021 0.000 0.873 47 Q CB 1.505 30.227 28.738 -0.027 0.000 1.306 47 Q HN 0.530 nan 8.270 nan 0.000 0.447 48 S N 0.948 116.660 115.700 0.019 0.000 2.572 48 S HA 0.311 4.781 4.470 0.000 0.000 0.279 48 S C 0.070 174.693 174.600 0.039 0.000 1.341 48 S CA -0.741 57.486 58.200 0.045 0.000 1.043 48 S CB 0.496 63.730 63.200 0.056 0.000 0.887 48 S HN 0.490 nan 8.310 nan 0.000 0.516 49 L N 2.363 123.624 121.223 0.064 0.000 2.312 49 L HA 0.525 4.865 4.340 0.000 0.000 0.281 49 L C 0.460 177.391 176.870 0.101 0.000 1.070 49 L CA 0.352 55.239 54.840 0.080 0.000 0.805 49 L CB 1.466 43.589 42.059 0.106 0.000 1.174 49 L HN 0.957 nan 8.230 nan 0.000 0.434 50 T N 3.416 118.035 114.554 0.109 0.000 2.934 50 T HA 0.367 4.717 4.350 0.000 0.000 0.283 50 T C -0.382 174.402 174.700 0.141 0.000 1.005 50 T CA -0.781 61.375 62.100 0.094 0.000 1.041 50 T CB 0.505 69.416 68.868 0.072 0.000 1.042 50 T HN 0.735 nan 8.240 nan 0.000 0.505 51 K N 2.106 122.534 120.400 0.048 0.000 2.561 51 K HA 0.153 4.473 4.320 0.000 0.000 0.280 51 K C -0.548 176.144 176.600 0.153 0.000 0.975 51 K CA -0.171 56.093 56.287 -0.038 0.000 1.024 51 K CB 0.138 32.584 32.500 -0.091 0.000 0.883 51 K HN 0.637 nan 8.250 nan 0.000 0.496 52 W N 0.741 122.107 121.300 0.110 0.000 2.719 52 W HA 0.604 5.264 4.660 0.000 0.000 0.352 52 W C -1.193 175.395 176.519 0.115 0.000 1.085 52 W CA -1.008 56.418 57.345 0.135 0.000 1.187 52 W CB 0.891 30.484 29.460 0.222 0.000 1.417 52 W HN 0.448 nan 8.180 nan 0.000 0.557 53 S N 1.136 117.030 115.700 0.323 0.000 2.704 53 S HA 0.634 5.104 4.470 0.000 0.000 0.305 53 S C -1.039 173.761 174.600 0.334 0.000 1.107 53 S CA -0.340 57.993 58.200 0.222 0.000 0.993 53 S CB 1.220 64.496 63.200 0.128 0.000 1.110 53 S HN 0.698 nan 8.310 nan 0.000 0.534 54 D N -0.367 120.175 120.400 0.236 0.000 5.703 54 D HA -0.164 4.476 4.640 0.000 0.000 0.317 54 D C -1.115 175.397 176.300 0.353 0.000 2.508 54 D CA 0.641 54.775 54.000 0.223 0.000 1.333 54 D CB -0.351 40.543 40.800 0.157 0.000 1.145 54 D HN 0.456 nan 8.370 nan 0.000 1.293 55 I N 0.552 121.279 120.570 0.261 0.000 2.339 55 I HA 0.186 4.357 4.170 0.000 0.000 0.290 55 I C -0.094 176.175 176.117 0.253 0.000 0.994 55 I CA -0.637 60.850 61.300 0.312 0.000 1.191 55 I CB 0.953 39.072 38.000 0.198 0.000 1.343 55 I HN 0.272 nan 8.210 nan 0.000 0.458 56 W N 7.192 128.604 121.300 0.186 0.000 2.368 56 W HA 0.123 4.783 4.660 0.000 0.000 0.316 56 W C -0.411 176.135 176.519 0.045 0.000 1.375 56 W CA -0.186 57.112 57.345 -0.079 0.000 1.261 56 W CB 0.559 29.797 29.460 -0.371 0.000 1.298 56 W HN 0.479 nan 8.180 nan 0.000 0.539 57 N N 4.960 123.558 118.700 -0.170 0.000 2.415 57 N HA 0.217 4.957 4.740 0.000 0.000 0.246 57 N C -0.110 175.468 175.510 0.113 0.000 1.078 57 N CA 0.071 53.103 53.050 -0.030 0.000 0.942 57 N CB 1.359 39.745 38.487 -0.168 0.000 1.140 57 N HN 0.380 nan 8.380 nan 0.000 0.501 58 A N 1.829 124.830 122.820 0.303 0.000 3.157 58 A HA 0.249 4.569 4.320 0.000 0.000 0.276 58 A C 0.957 178.552 177.584 0.020 0.000 1.524 58 A CA -0.482 51.715 52.037 0.267 0.000 1.236 58 A CB -0.595 18.639 19.000 0.390 0.000 1.173 58 A HN 0.545 nan 8.150 nan 0.000 0.595 59 T N -2.477 112.049 114.554 -0.046 0.000 3.043 59 T HA 0.313 4.663 4.350 0.000 0.000 0.272 59 T C 0.247 174.854 174.700 -0.156 0.000 0.990 59 T CA -0.087 61.937 62.100 -0.126 0.000 0.897 59 T CB -0.371 68.434 68.868 -0.106 0.000 1.111 59 T HN 0.699 nan 8.240 nan 0.000 0.529 60 K N 0.008 120.322 120.400 -0.144 0.000 2.536 60 K HA 0.528 4.848 4.320 0.000 0.000 0.269 60 K C -1.646 174.874 176.600 -0.134 0.000 0.965 60 K CA -1.134 55.055 56.287 -0.163 0.000 0.860 60 K CB 0.882 33.328 32.500 -0.089 0.000 1.423 60 K HN -0.098 nan 8.250 nan 0.000 0.438 61 Y N 1.094 121.363 120.300 -0.052 0.000 2.702 61 Y HA 0.186 4.736 4.550 0.000 0.000 0.336 61 Y C 1.036 176.882 175.900 -0.091 0.000 1.235 61 Y CA 0.611 58.682 58.100 -0.047 0.000 1.492 61 Y CB 0.565 39.018 38.460 -0.012 0.000 1.308 61 Y HN 0.775 nan 8.280 nan 0.000 0.589 62 A N 3.033 125.886 122.820 0.054 0.000 2.240 62 A HA 0.335 4.655 4.320 0.000 0.000 0.292 62 A C 0.054 177.587 177.584 -0.085 0.000 1.121 62 A CA -0.979 50.947 52.037 -0.186 0.000 0.851 62 A CB 0.143 18.782 19.000 -0.603 0.000 1.167 62 A HN 0.794 nan 8.150 nan 0.000 0.503 63 N N 0.740 119.362 118.700 -0.129 0.000 2.353 63 N HA 0.085 4.825 4.740 0.000 0.000 0.248 63 N C -0.052 175.477 175.510 0.032 0.000 1.240 63 N CA 0.455 53.488 53.050 -0.028 0.000 0.862 63 N CB 0.224 38.712 38.487 0.002 0.000 1.086 63 N HN 0.506 nan 8.380 nan 0.000 0.453 64 S N 0.735 116.439 115.700 0.008 0.000 2.610 64 S HA 0.276 4.746 4.470 0.000 0.000 0.273 64 S C 0.693 175.303 174.600 0.017 0.000 1.274 64 S CA -0.823 57.378 58.200 0.001 0.000 1.023 64 S CB 0.836 64.002 63.200 -0.057 0.000 0.962 64 S HN 0.510 nan 8.310 nan 0.000 0.523 68 N N 0.692 119.415 118.700 0.039 0.000 2.482 68 N HA 0.398 5.138 4.740 0.000 0.000 0.260 68 N C -0.796 174.734 175.510 0.033 0.000 1.236 68 N CA 0.114 53.185 53.050 0.035 0.000 0.938 68 N CB 0.567 39.075 38.487 0.035 0.000 1.128 68 N HN 0.431 nan 8.380 nan 0.000 0.448 69 I N 0.450 121.043 120.570 0.038 0.000 2.562 69 I HA 0.045 4.215 4.170 0.000 0.000 0.301 69 I C 0.223 176.381 176.117 0.068 0.000 1.003 69 I CA -0.696 60.632 61.300 0.048 0.000 1.127 69 I CB 1.284 39.310 38.000 0.042 0.000 1.304 69 I HN 0.339 nan 8.210 nan 0.000 0.446 70 D N 4.539 124.999 120.400 0.100 0.000 2.348 70 D HA 0.049 4.689 4.640 0.000 0.000 0.259 70 D C 0.081 176.473 176.300 0.153 0.000 1.296 70 D CA 0.399 54.494 54.000 0.157 0.000 0.931 70 D CB 0.560 41.504 40.800 0.239 0.000 1.067 70 D HN 0.448 nan 8.370 nan 0.000 0.503 71 Q N 1.699 121.560 119.800 0.101 0.000 2.204 71 Q HA 0.131 4.471 4.340 0.000 0.000 0.209 71 Q C 1.455 177.449 176.000 -0.010 0.000 0.861 71 Q CA -0.214 55.625 55.803 0.060 0.000 0.971 71 Q CB 0.569 29.329 28.738 0.037 0.000 1.095 71 Q HN 0.311 nan 8.270 nan 0.000 0.486 72 S N 0.250 115.914 115.700 -0.059 0.000 2.402 72 S HA -0.022 4.449 4.470 0.000 0.000 0.229 72 S C 0.097 174.259 174.600 -0.729 0.000 1.021 72 S CA 0.955 58.867 58.200 -0.479 0.000 0.974 72 S CB 0.145 62.877 63.200 -0.779 0.000 0.800 72 S HN 0.325 nan 8.310 nan 0.000 0.484 73 F N 1.124 121.155 119.950 0.135 0.000 2.584 73 F HA 0.396 4.923 4.527 0.000 0.000 0.328 73 F C -2.896 172.984 175.800 0.132 0.000 1.407 73 F CA -2.947 55.121 58.000 0.113 0.000 1.145 73 F CB 0.328 39.435 39.000 0.179 0.000 1.440 73 F HN -0.139 nan 8.300 nan 0.000 0.580 74 P HA 0.196 nan 4.420 nan 0.000 0.266 74 P C 1.054 178.445 177.300 0.152 0.000 1.195 74 P CA 1.035 64.219 63.100 0.140 0.000 0.768 74 P CB 0.904 32.652 31.700 0.079 0.000 0.838 75 G N 1.394 110.268 108.800 0.122 0.000 2.179 75 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 75 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 75 G C -0.165 174.824 174.900 0.149 0.000 0.977 75 G CA -0.234 44.927 45.100 0.103 0.000 0.641 75 G HN 0.549 nan 8.290 nan 0.000 0.533 76 F N 1.602 121.549 119.950 -0.004 0.000 2.385 76 F HA 0.712 5.239 4.527 0.000 0.000 0.360 76 F C 1.185 176.922 175.800 -0.106 0.000 1.122 76 F CA -1.285 56.660 58.000 -0.091 0.000 1.090 76 F CB 1.092 39.996 39.000 -0.159 0.000 1.150 76 F HN 0.121 nan 8.300 nan 0.000 0.472 77 H N 4.043 122.694 119.070 -0.699 0.000 2.422 77 H HA -0.012 4.544 4.556 0.000 0.000 0.298 77 H C 2.109 176.890 175.328 -0.912 0.000 1.098 77 H CA 2.023 57.674 56.048 -0.662 0.000 1.315 77 H CB -0.181 29.285 29.762 -0.492 0.000 1.382 77 H HN 0.804 nan 8.280 nan 0.000 0.523 78 G N -1.056 106.553 108.800 -1.985 0.000 2.442 78 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 78 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 78 G C 1.858 176.570 174.900 -0.312 0.000 1.141 78 G CA 1.307 45.492 45.100 -1.526 0.000 0.763 78 G HN 0.591 nan 8.290 nan 0.000 0.554 79 S N -0.244 115.300 115.700 -0.259 0.000 2.468 79 S HA 0.132 4.602 4.470 0.000 0.000 0.226 79 S C 1.842 176.572 174.600 0.218 0.000 1.051 79 S CA 0.709 59.175 58.200 0.444 0.000 0.943 79 S CB -0.057 63.586 63.200 0.739 0.000 0.810 79 S HN 0.457 nan 8.310 nan 0.000 0.509 80 E N 2.130 122.297 120.200 -0.056 0.000 2.204 80 E HA -0.082 4.268 4.350 0.000 0.000 0.194 80 E C 2.109 178.581 176.600 -0.213 0.000 0.989 80 E CA 1.313 57.672 56.400 -0.068 0.000 0.824 80 E CB -0.461 29.210 29.700 -0.048 0.000 0.756 80 E HN 0.817 nan 8.360 nan 0.000 0.477 81 M N -1.397 117.885 119.600 -0.529 0.000 2.435 81 M HA -0.110 4.370 4.480 0.000 0.000 0.262 81 M C 1.129 177.015 176.300 -0.690 0.000 1.065 81 M CA 1.498 56.359 55.300 -0.733 0.000 1.076 81 M CB -0.515 31.364 32.600 -1.201 0.000 1.403 81 M HN 0.056 nan 8.290 nan 0.000 0.454 82 W N 1.045 122.239 121.300 -0.176 0.000 2.942 82 W HA 0.229 4.890 4.660 0.000 0.000 0.263 82 W C 0.485 176.931 176.519 -0.121 0.000 1.296 82 W CA -0.924 56.332 57.345 -0.149 0.000 1.504 82 W CB -0.225 29.190 29.460 -0.074 0.000 1.096 82 W HN 0.114 nan 8.180 nan 0.000 0.639 83 N N 1.986 120.733 118.700 0.078 0.000 2.453 83 N HA 0.073 4.813 4.740 0.000 0.000 0.253 83 N C -2.363 173.119 175.510 -0.046 0.000 1.252 83 N CA -1.081 51.985 53.050 0.027 0.000 0.917 83 N CB -0.333 38.172 38.487 0.030 0.000 1.117 83 N HN -0.277 nan 8.380 nan 0.000 0.442 84 P HA 0.066 nan 4.420 nan 0.000 0.266 84 P C 0.175 177.421 177.300 -0.089 0.000 1.195 84 P CA -0.017 63.028 63.100 -0.091 0.000 0.768 84 P CB 0.344 32.000 31.700 -0.073 0.000 0.838 85 N N -0.539 118.092 118.700 -0.116 0.000 2.291 85 N HA 0.120 4.860 4.740 0.000 0.000 0.244 85 N C -0.578 174.885 175.510 -0.078 0.000 1.216 85 N CA -0.199 52.791 53.050 -0.101 0.000 0.879 85 N CB 0.250 38.659 38.487 -0.129 0.000 1.167 85 N HN 0.181 nan 8.380 nan 0.000 0.515 86 T N -0.029 114.482 114.554 -0.071 0.000 2.900 86 T HA 0.247 4.597 4.350 0.000 0.000 0.303 86 T C -1.557 173.121 174.700 -0.037 0.000 1.142 86 T CA -0.507 61.567 62.100 -0.043 0.000 1.007 86 T CB 1.588 70.428 68.868 -0.047 0.000 1.156 86 T HN -0.016 nan 8.240 nan 0.000 0.490 87 D N 1.853 122.237 120.400 -0.027 0.000 2.506 87 D HA 0.205 4.846 4.640 0.000 0.000 0.234 87 D C 0.093 176.381 176.300 -0.019 0.000 1.143 87 D CA 0.449 54.435 54.000 -0.023 0.000 0.871 87 D CB 0.362 41.149 40.800 -0.022 0.000 1.190 87 D HN 0.273 nan 8.370 nan 0.000 0.459 88 L N 1.363 122.578 121.223 -0.014 0.000 2.350 88 L HA 0.516 4.856 4.340 0.000 0.000 0.275 88 L C 0.452 177.321 176.870 -0.002 0.000 1.099 88 L CA -0.289 54.546 54.840 -0.008 0.000 0.808 88 L CB 1.097 43.152 42.059 -0.007 0.000 1.149 88 L HN 0.313 nan 8.230 nan 0.000 0.442 89 S N 0.436 116.140 115.700 0.007 0.000 2.558 89 S HA 0.162 4.632 4.470 0.000 0.000 0.277 89 S C 0.222 174.829 174.600 0.011 0.000 1.143 89 S CA -0.664 57.542 58.200 0.010 0.000 0.865 89 S CB 1.490 64.702 63.200 0.021 0.000 1.102 89 S HN 0.763 nan 8.310 nan 0.000 0.454 90 E N 1.132 121.327 120.200 -0.009 0.000 2.265 90 E HA -0.112 4.238 4.350 0.000 0.000 0.196 90 E C -0.174 176.422 176.600 -0.007 0.000 0.996 90 E CA 0.730 57.112 56.400 -0.030 0.000 0.832 90 E CB 0.011 29.669 29.700 -0.069 0.000 0.756 90 E HN 0.559 nan 8.360 nan 0.000 0.491 91 D N 0.448 120.869 120.400 0.034 0.000 2.508 91 D HA -0.009 4.631 4.640 0.000 0.000 0.224 91 D C 0.122 176.564 176.300 0.236 0.000 1.171 91 D CA -0.257 53.801 54.000 0.097 0.000 1.006 91 D CB -0.155 40.712 40.800 0.112 0.000 1.073 91 D HN 0.157 nan 8.370 nan 0.000 0.513 92 c N 2.091 120.796 118.600 0.175 0.000 3.911 92 c HA 0.361 4.931 4.570 0.000 0.000 0.318 92 c C 0.737 174.951 174.090 0.208 0.000 1.643 92 c CA -0.662 55.829 56.329 0.270 0.000 1.845 92 c CB -1.233 41.358 42.510 0.134 0.000 2.981 92 c HN 0.409 nan 8.230 nan 0.000 0.656 93 L N 2.532 123.638 121.223 -0.195 0.000 2.382 93 L HA 0.350 4.691 4.340 0.000 0.000 0.259 93 L C -0.857 175.491 176.870 -0.869 0.000 1.291 93 L CA 0.672 55.172 54.840 -0.566 0.000 1.176 93 L CB -0.911 40.662 42.059 -0.810 0.000 1.373 93 L HN 0.395 nan 8.230 nan 0.000 0.426 94 Y N 1.716 122.035 120.300 0.031 0.000 2.576 94 Y HA 0.678 5.228 4.550 0.000 0.000 0.346 94 Y C -0.073 175.981 175.900 0.256 0.000 1.018 94 Y CA -1.267 56.895 58.100 0.103 0.000 1.050 94 Y CB 1.988 40.465 38.460 0.028 0.000 1.280 94 Y HN 0.182 nan 8.280 nan 0.000 0.474 95 L N -0.329 121.015 121.223 0.201 0.000 2.359 95 L HA 0.778 5.118 4.340 0.000 0.000 0.256 95 L C -1.404 175.411 176.870 -0.092 0.000 1.026 95 L CA -1.131 53.706 54.840 -0.004 0.000 0.828 95 L CB 1.869 43.749 42.059 -0.297 0.000 1.406 95 L HN 0.470 nan 8.230 nan 0.000 0.413 96 N N 0.192 118.835 118.700 -0.095 0.000 2.272 96 N HA 0.749 5.489 4.740 0.000 0.000 0.305 96 N C -1.459 173.890 175.510 -0.269 0.000 1.103 96 N CA -0.429 52.469 53.050 -0.254 0.000 0.791 96 N CB 2.824 41.092 38.487 -0.364 0.000 1.356 96 N HN 0.528 nan 8.380 nan 0.000 0.486 97 V N 1.335 121.042 119.914 -0.345 0.000 2.531 97 V HA 0.467 4.588 4.120 0.000 0.000 0.301 97 V C -0.836 175.208 176.094 -0.083 0.000 1.034 97 V CA -0.808 61.403 62.300 -0.148 0.000 0.865 97 V CB 2.181 33.819 31.823 -0.308 0.000 0.995 97 V HN 0.545 nan 8.190 nan 0.000 0.424 98 W N 5.825 127.213 121.300 0.146 0.000 2.587 98 W HA 0.756 5.416 4.660 0.000 0.000 0.324 98 W C -0.415 176.198 176.519 0.157 0.000 1.040 98 W CA -0.583 56.850 57.345 0.147 0.000 1.222 98 W CB 2.152 31.663 29.460 0.086 0.000 1.381 98 W HN 0.617 nan 8.180 nan 0.000 0.483 99 I N 1.476 122.291 120.570 0.407 0.000 2.689 99 I HA 0.615 4.785 4.170 0.000 0.000 0.299 99 I C -2.571 173.691 176.117 0.242 0.000 1.059 99 I CA -3.131 58.359 61.300 0.317 0.000 1.055 99 I CB 2.201 40.422 38.000 0.369 0.000 1.243 99 I HN -0.050 nan 8.210 nan 0.000 0.425 100 P HA 0.269 nan 4.420 nan 0.000 0.272 100 P C -0.980 176.400 177.300 0.132 0.000 1.230 100 P CA -0.201 62.980 63.100 0.136 0.000 0.788 100 P CB 0.888 32.655 31.700 0.112 0.000 0.949 101 A N 2.673 125.555 122.820 0.103 0.000 2.343 101 A HA 0.689 5.010 4.320 0.000 0.000 0.316 101 A C -2.336 175.292 177.584 0.074 0.000 1.104 101 A CA -1.534 50.557 52.037 0.089 0.000 0.768 101 A CB 0.174 19.219 19.000 0.074 0.000 1.213 101 A HN 0.416 nan 8.150 nan 0.000 0.456 102 P HA 0.139 nan 4.420 nan 0.000 0.272 102 P C -0.325 177.028 177.300 0.087 0.000 1.230 102 P CA -0.401 62.742 63.100 0.072 0.000 0.788 102 P CB 0.469 32.203 31.700 0.058 0.000 0.949 103 K N 2.380 122.837 120.400 0.096 0.000 2.543 103 K HA -0.008 4.312 4.320 0.000 0.000 0.279 103 K C -1.723 174.933 176.600 0.093 0.000 1.001 103 K CA -0.633 55.721 56.287 0.112 0.000 1.088 103 K CB -0.244 32.315 32.500 0.098 0.000 0.863 103 K HN 0.369 nan 8.250 nan 0.000 0.488 104 P HA 0.112 nan 4.420 nan 0.000 0.279 104 P C -0.516 176.827 177.300 0.072 0.000 1.276 104 P CA -0.376 62.774 63.100 0.084 0.000 0.801 104 P CB 0.992 32.748 31.700 0.093 0.000 1.127 105 K N -0.235 120.201 120.400 0.059 0.000 2.244 105 K HA 0.066 4.386 4.320 0.000 0.000 0.200 105 K C 0.469 177.096 176.600 0.045 0.000 1.052 105 K CA 0.879 57.195 56.287 0.048 0.000 0.980 105 K CB 0.033 32.556 32.500 0.039 0.000 0.838 105 K HN 0.359 nan 8.250 nan 0.000 0.481 106 N N 0.179 118.908 118.700 0.047 0.000 2.679 106 N HA 0.147 4.887 4.740 0.000 0.000 0.240 106 N C -1.653 173.882 175.510 0.041 0.000 1.537 106 N CA -0.054 53.020 53.050 0.041 0.000 0.793 106 N CB 0.755 39.262 38.487 0.033 0.000 1.391 106 N HN 0.059 nan 8.380 nan 0.000 0.524 107 A N 0.285 123.137 122.820 0.053 0.000 2.425 107 A HA 0.440 4.760 4.320 0.000 0.000 0.249 107 A C 0.635 178.236 177.584 0.027 0.000 1.084 107 A CA 0.203 52.268 52.037 0.045 0.000 0.781 107 A CB 0.089 19.130 19.000 0.069 0.000 1.019 107 A HN 0.336 nan 8.150 nan 0.000 0.490 108 T N 1.428 115.978 114.554 -0.007 0.000 2.940 108 T HA 0.356 4.706 4.350 0.000 0.000 0.309 108 T C 0.127 174.827 174.700 0.001 0.000 1.056 108 T CA 0.211 62.293 62.100 -0.030 0.000 1.137 108 T CB 0.244 69.050 68.868 -0.105 0.000 0.976 108 T HN 0.436 nan 8.240 nan 0.000 0.547 109 V N 4.788 124.712 119.914 0.017 0.000 2.435 109 V HA 0.396 4.516 4.120 0.000 0.000 0.290 109 V C -0.435 175.690 176.094 0.051 0.000 1.030 109 V CA -0.868 61.467 62.300 0.058 0.000 0.881 109 V CB 1.476 33.350 31.823 0.085 0.000 0.983 109 V HN 0.549 nan 8.190 nan 0.000 0.445 110 L N 6.173 127.437 121.223 0.068 0.000 2.276 110 L HA 0.534 4.874 4.340 0.000 0.000 0.286 110 L C -0.215 176.856 176.870 0.334 0.000 1.024 110 L CA 0.166 55.043 54.840 0.061 0.000 0.826 110 L CB 1.152 43.085 42.059 -0.210 0.000 1.211 110 L HN 0.477 nan 8.230 nan 0.000 0.422 111 I N 3.290 124.087 120.570 0.377 0.000 2.307 111 I HA 0.158 4.329 4.170 0.000 0.000 0.289 111 I C -0.430 175.969 176.117 0.471 0.000 1.021 111 I CA -0.453 61.067 61.300 0.367 0.000 1.224 111 I CB 0.763 38.852 38.000 0.149 0.000 1.376 111 I HN 0.623 nan 8.210 nan 0.000 0.470 112 W N 8.585 130.023 121.300 0.230 0.000 2.287 112 W HA 0.494 5.154 4.660 0.000 0.000 0.313 112 W C -1.298 175.134 176.519 -0.145 0.000 1.267 112 W CA -0.515 56.735 57.345 -0.159 0.000 1.201 112 W CB 1.006 30.386 29.460 -0.134 0.000 1.196 112 W HN 0.348 nan 8.180 nan 0.000 0.536 113 I N 9.058 129.015 120.570 -1.021 0.000 2.411 113 I HA 0.077 4.247 4.170 0.000 0.000 0.284 113 I C -0.328 175.031 176.117 -1.264 0.000 1.012 113 I CA -1.132 59.636 61.300 -0.886 0.000 1.119 113 I CB 0.790 38.431 38.000 -0.598 0.000 1.261 113 I HN 0.285 nan 8.210 nan 0.000 0.448 114 Y N 4.466 124.374 120.300 -0.654 0.000 2.379 114 Y HA 0.707 5.257 4.550 0.000 0.000 0.337 114 Y C 0.761 176.523 175.900 -0.230 0.000 1.238 114 Y CA -0.859 56.949 58.100 -0.487 0.000 1.405 114 Y CB -0.025 38.389 38.460 -0.075 0.000 1.310 114 Y HN 0.529 nan 8.280 nan 0.000 0.569 115 G N -0.757 108.079 108.800 0.060 0.000 2.531 115 G HA2 0.483 4.443 3.960 0.000 0.000 0.281 115 G HA3 0.483 4.443 3.960 0.000 0.000 0.281 115 G C 0.343 175.305 174.900 0.103 0.000 1.382 115 G CA -0.894 44.203 45.100 -0.005 0.000 1.045 115 G HN 1.721 nan 8.290 nan 0.000 0.533 116 G N -2.993 105.765 108.800 -0.069 0.000 2.215 116 G HA2 0.399 4.359 3.960 0.000 0.000 0.187 116 G HA3 0.399 4.359 3.960 0.000 0.000 0.187 116 G C 1.063 175.900 174.900 -0.104 0.000 1.039 116 G CA 0.752 45.818 45.100 -0.056 0.000 0.771 116 G HN 2.354 nan 8.290 nan 0.000 0.507 117 G N -0.375 108.272 108.800 -0.254 0.000 2.168 117 G HA2 -0.129 3.831 3.960 0.000 0.000 0.257 117 G HA3 -0.129 3.831 3.960 0.000 0.000 0.257 117 G C 0.889 175.797 174.900 0.013 0.000 0.997 117 G CA 0.711 45.679 45.100 -0.219 0.000 0.708 117 G HN 1.763 nan 8.290 nan 0.000 0.520 118 F N -2.494 117.488 119.950 0.054 0.000 2.973 118 F HA -0.273 4.254 4.527 0.000 0.000 0.299 118 F C 1.720 177.625 175.800 0.175 0.000 0.737 118 F CA 1.929 59.977 58.000 0.080 0.000 1.151 118 F CB -1.569 37.220 39.000 -0.351 0.000 1.440 118 F HN 0.435 nan 8.300 nan 0.000 0.367 119 Q N -0.904 119.041 119.800 0.241 0.000 2.369 119 Q HA 0.285 4.625 4.340 0.000 0.000 0.254 119 Q C 1.204 177.289 176.000 0.142 0.000 0.858 119 Q CA 1.386 57.316 55.803 0.210 0.000 0.961 119 Q CB 0.844 29.667 28.738 0.141 0.000 1.119 119 Q HN 0.571 nan 8.270 nan 0.000 0.538 120 T N -2.933 111.680 114.554 0.100 0.000 2.778 120 T HA 0.801 5.151 4.350 0.000 0.000 0.293 120 T C 0.046 174.744 174.700 -0.003 0.000 1.144 120 T CA -0.396 61.725 62.100 0.035 0.000 1.010 120 T CB 2.403 71.278 68.868 0.011 0.000 1.325 120 T HN 0.341 nan 8.240 nan 0.000 0.515 121 G N -0.750 107.957 108.800 -0.155 0.000 2.406 121 G HA2 0.430 4.390 3.960 0.000 0.000 0.680 121 G HA3 0.430 4.390 3.960 0.000 0.000 0.680 121 G C -0.600 173.716 174.900 -0.973 0.000 1.338 121 G CA -0.018 44.804 45.100 -0.462 0.000 0.941 121 G HN 1.656 nan 8.290 nan 0.000 0.633 122 T N -1.815 112.059 114.554 -1.132 0.000 2.830 122 T HA 0.655 5.005 4.350 0.000 0.000 0.322 122 T C 1.377 175.889 174.700 -0.313 0.000 1.501 122 T CA 0.986 62.580 62.100 -0.844 0.000 1.036 122 T CB 1.096 69.771 68.868 -0.322 0.000 1.379 122 T HN 2.108 nan 8.240 nan 0.000 0.493 123 S N 0.971 116.749 115.700 0.130 0.000 2.607 123 S HA 0.035 4.505 4.470 0.000 0.000 0.224 123 S C 1.591 176.313 174.600 0.203 0.000 0.969 123 S CA 0.887 59.344 58.200 0.429 0.000 0.927 123 S CB -0.387 63.123 63.200 0.517 0.000 0.772 123 S HN 0.823 nan 8.310 nan 0.000 0.533 124 S N 0.998 116.594 115.700 -0.173 0.000 2.556 124 S HA 0.357 4.827 4.470 0.000 0.000 0.216 124 S C 0.555 174.803 174.600 -0.586 0.000 0.970 124 S CA -0.670 57.037 58.200 -0.822 0.000 0.912 124 S CB -0.625 61.899 63.200 -1.127 0.000 0.790 124 S HN 0.480 nan 8.310 nan 0.000 0.504 125 L N 2.169 123.178 121.223 -0.356 0.000 2.543 125 L HA 0.058 4.398 4.340 0.000 0.000 0.285 125 L C 2.067 178.690 176.870 -0.411 0.000 1.236 125 L CA 0.052 54.614 54.840 -0.463 0.000 0.871 125 L CB 0.040 41.624 42.059 -0.792 0.000 1.121 125 L HN 0.310 nan 8.230 nan 0.000 0.501 126 H N 2.859 121.686 119.070 -0.405 0.000 2.390 126 H HA -0.146 4.410 4.556 0.000 0.000 0.298 126 H C 1.606 176.715 175.328 -0.363 0.000 1.106 126 H CA 2.151 58.033 56.048 -0.278 0.000 1.297 126 H CB 0.114 29.749 29.762 -0.213 0.000 1.375 126 H HN 0.476 nan 8.280 nan 0.000 0.509 127 V N -1.677 117.830 119.914 -0.678 0.000 3.380 127 V HA -0.059 4.061 4.120 0.000 0.000 0.268 127 V C 0.734 176.253 176.094 -0.958 0.000 1.168 127 V CA 0.884 62.743 62.300 -0.734 0.000 1.156 127 V CB -1.028 30.401 31.823 -0.656 0.000 0.785 127 V HN 0.297 nan 8.190 nan 0.000 0.487 128 Y N -0.116 119.566 120.300 -1.028 0.000 2.555 128 Y HA 0.458 5.008 4.550 0.000 0.000 0.259 128 Y C 0.807 176.036 175.900 -1.118 0.000 1.179 128 Y CA -1.943 55.140 58.100 -1.694 0.000 1.230 128 Y CB -0.609 37.312 38.460 -0.898 0.000 1.146 128 Y HN 0.235 nan 8.280 nan 0.000 0.526 129 D N 0.884 120.919 120.400 -0.609 0.000 2.342 129 D HA 0.074 4.714 4.640 0.000 0.000 0.260 129 D C 1.400 177.275 176.300 -0.709 0.000 1.278 129 D CA 0.349 54.068 54.000 -0.467 0.000 0.910 129 D CB 1.221 41.849 40.800 -0.287 0.000 1.079 129 D HN 0.468 nan 8.370 nan 0.000 0.496 130 G N 3.830 111.664 108.800 -1.609 0.000 2.848 130 G HA2 -0.197 3.764 3.960 0.000 0.000 0.208 130 G HA3 -0.197 3.764 3.960 0.000 0.000 0.208 130 G C 1.406 175.656 174.900 -1.083 0.000 1.152 130 G CA 0.380 44.772 45.100 -1.179 0.000 0.789 130 G HN 0.584 nan 8.290 nan 0.000 0.531 131 K N -0.266 119.372 120.400 -1.271 0.000 2.148 131 K HA -0.014 4.306 4.320 0.000 0.000 0.204 131 K C 1.732 177.993 176.600 -0.565 0.000 1.050 131 K CA 0.810 56.627 56.287 -0.784 0.000 0.942 131 K CB -0.457 31.656 32.500 -0.645 0.000 0.724 131 K HN 0.223 nan 8.250 nan 0.000 0.446 132 F N 2.084 121.872 119.950 -0.269 0.000 2.134 132 F HA -0.035 4.492 4.527 0.000 0.000 0.299 132 F C 2.283 178.042 175.800 -0.069 0.000 1.097 132 F CA 0.838 58.740 58.000 -0.164 0.000 1.264 132 F CB -0.739 38.205 39.000 -0.094 0.000 1.001 132 F HN -0.134 nan 8.300 nan 0.000 0.479 133 L N -0.229 121.025 121.223 0.051 0.000 2.046 133 L HA -0.218 4.122 4.340 0.000 0.000 0.208 133 L C 2.743 179.621 176.870 0.013 0.000 1.077 133 L CA 1.235 56.076 54.840 0.001 0.000 0.747 133 L CB -0.993 41.014 42.059 -0.087 0.000 0.896 133 L HN 0.181 nan 8.230 nan 0.000 0.432 134 A N 0.022 122.839 122.820 -0.005 0.000 1.858 134 A HA -0.270 4.050 4.320 0.000 0.000 0.216 134 A C 2.322 179.942 177.584 0.061 0.000 1.190 134 A CA 1.967 54.036 52.037 0.052 0.000 0.617 134 A CB -0.528 18.536 19.000 0.106 0.000 0.827 134 A HN 0.291 nan 8.150 nan 0.000 0.443 135 R N -0.212 120.311 120.500 0.038 0.000 2.080 135 R HA -0.103 4.237 4.340 0.000 0.000 0.236 135 R C 1.836 178.216 176.300 0.133 0.000 1.137 135 R CA 2.445 58.591 56.100 0.077 0.000 0.943 135 R CB -1.099 29.226 30.300 0.041 0.000 0.846 135 R HN 0.265 nan 8.270 nan 0.000 0.431 136 V N 0.421 120.433 119.914 0.164 0.000 2.535 136 V HA -0.012 4.108 4.120 0.000 0.000 0.246 136 V C 1.505 177.656 176.094 0.096 0.000 1.045 136 V CA 1.658 64.056 62.300 0.163 0.000 1.058 136 V CB -0.256 31.685 31.823 0.197 0.000 0.689 136 V HN 0.302 nan 8.190 nan 0.000 0.461 137 E N -0.595 119.648 120.200 0.071 0.000 2.498 137 E HA 0.171 4.521 4.350 0.000 0.000 0.203 137 E C 0.419 177.046 176.600 0.044 0.000 1.013 137 E CA -0.244 56.184 56.400 0.047 0.000 0.927 137 E CB 0.454 30.165 29.700 0.019 0.000 1.012 137 E HN 0.284 nan 8.360 nan 0.000 0.482 138 R N -0.209 120.326 120.500 0.058 0.000 3.641 138 R HA -0.149 4.191 4.340 0.000 0.000 0.286 138 R C 0.083 176.414 176.300 0.052 0.000 1.153 138 R CA 0.770 56.908 56.100 0.064 0.000 0.775 138 R CB -2.729 27.610 30.300 0.065 0.000 1.215 138 R HN 0.137 nan 8.270 nan 0.000 0.474 139 V N -2.487 117.451 119.914 0.040 0.000 2.973 139 V HA 0.605 4.725 4.120 0.000 0.000 0.314 139 V C 1.061 177.204 176.094 0.083 0.000 1.066 139 V CA -1.070 61.249 62.300 0.033 0.000 1.021 139 V CB 1.994 33.808 31.823 -0.016 0.000 1.076 139 V HN 0.154 nan 8.190 nan 0.000 0.462 140 I N 1.843 122.474 120.570 0.103 0.000 2.396 140 I HA 0.412 4.582 4.170 0.000 0.000 0.292 140 I C -0.458 175.770 176.117 0.185 0.000 0.999 140 I CA -0.503 60.895 61.300 0.163 0.000 1.310 140 I CB 1.742 39.833 38.000 0.152 0.000 1.404 140 I HN 0.431 nan 8.210 nan 0.000 0.496 141 V N 7.207 127.296 119.914 0.291 0.000 2.459 141 V HA 0.431 4.551 4.120 0.000 0.000 0.295 141 V C -0.066 176.331 176.094 0.505 0.000 1.029 141 V CA -0.620 61.912 62.300 0.385 0.000 0.874 141 V CB 1.883 33.923 31.823 0.362 0.000 0.985 141 V HN 0.386 nan 8.190 nan 0.000 0.438 142 V N 3.841 124.013 119.914 0.429 0.000 2.680 142 V HA 0.804 4.924 4.120 0.000 0.000 0.309 142 V C -0.077 176.269 176.094 0.420 0.000 1.052 142 V CA -0.348 62.154 62.300 0.336 0.000 0.908 142 V CB 2.226 34.158 31.823 0.183 0.000 1.001 142 V HN 1.029 nan 8.190 nan 0.000 0.431 143 S N 5.026 120.954 115.700 0.381 0.000 2.549 143 S HA 0.902 5.372 4.470 0.000 0.000 0.280 143 S C -0.897 173.837 174.600 0.224 0.000 1.109 143 S CA -0.819 57.615 58.200 0.391 0.000 0.905 143 S CB 2.364 65.935 63.200 0.618 0.000 1.081 143 S HN 0.903 nan 8.310 nan 0.000 0.477 144 M N 1.274 120.988 119.600 0.189 0.000 2.591 144 M HA 0.640 5.120 4.480 0.000 0.000 0.306 144 M C -1.925 174.587 176.300 0.354 0.000 1.190 144 M CA -0.596 54.797 55.300 0.156 0.000 0.889 144 M CB 1.276 33.799 32.600 -0.128 0.000 1.728 144 M HN 0.572 nan 8.290 nan 0.000 0.458 145 N N 2.886 121.842 118.700 0.427 0.000 2.499 145 N HA 0.567 5.307 4.740 0.000 0.000 0.281 145 N C -1.368 174.404 175.510 0.437 0.000 1.098 145 N CA 0.046 53.371 53.050 0.459 0.000 0.979 145 N CB 0.654 39.348 38.487 0.345 0.000 1.121 145 N HN 0.745 nan 8.380 nan 0.000 0.466 146 Y N -1.605 118.870 120.300 0.292 0.000 2.545 146 Y HA 0.595 5.145 4.550 0.000 0.000 0.348 146 Y C 0.076 176.097 175.900 0.202 0.000 1.002 146 Y CA -1.377 56.837 58.100 0.191 0.000 1.039 146 Y CB 1.025 39.528 38.460 0.072 0.000 1.271 146 Y HN 0.181 nan 8.280 nan 0.000 0.467 147 R N 1.673 122.295 120.500 0.204 0.000 2.643 147 R HA 0.520 4.861 4.340 0.000 0.000 0.270 147 R C -0.501 175.924 176.300 0.209 0.000 1.061 147 R CA -0.267 55.896 56.100 0.105 0.000 1.107 147 R CB 0.945 31.252 30.300 0.012 0.000 0.999 147 R HN 0.726 nan 8.270 nan 0.000 0.460 148 V N -1.039 119.006 119.914 0.217 0.000 3.141 148 V HA 0.894 5.014 4.120 0.000 0.000 0.312 148 V C 0.529 176.827 176.094 0.340 0.000 1.157 148 V CA -0.187 62.358 62.300 0.408 0.000 1.041 148 V CB 1.298 33.287 31.823 0.277 0.000 1.071 148 V HN 0.992 nan 8.190 nan 0.000 0.441 149 G N 0.921 109.980 108.800 0.432 0.000 2.601 149 G HA2 0.080 4.040 3.960 0.000 0.000 0.252 149 G HA3 0.080 4.040 3.960 0.000 0.000 0.252 149 G C 0.969 176.010 174.900 0.234 0.000 1.294 149 G CA 0.850 46.145 45.100 0.325 0.000 0.912 149 G HN 2.276 nan 8.290 nan 0.000 0.574 150 A N -1.007 121.685 122.820 -0.214 0.000 1.972 150 A HA 0.217 4.537 4.320 0.000 0.000 0.219 150 A C 2.654 180.248 177.584 0.017 0.000 1.169 150 A CA 2.209 53.888 52.037 -0.596 0.000 0.635 150 A CB -0.343 18.015 19.000 -1.070 0.000 0.810 150 A HN 1.024 nan 8.150 nan 0.000 0.446 151 L N -1.083 120.195 121.223 0.092 0.000 2.275 151 L HA -0.065 4.275 4.340 0.000 0.000 0.215 151 L C 2.530 179.437 176.870 0.062 0.000 1.119 151 L CA 0.918 55.812 54.840 0.091 0.000 0.790 151 L CB -0.318 41.702 42.059 -0.065 0.000 0.919 151 L HN 0.492 nan 8.230 nan 0.000 0.443 152 G N -1.632 107.200 108.800 0.053 0.000 2.656 152 G HA2 -0.033 3.927 3.960 0.000 0.000 0.211 152 G HA3 -0.033 3.927 3.960 0.000 0.000 0.211 152 G C 0.905 175.478 174.900 -0.546 0.000 1.137 152 G CA 0.059 45.027 45.100 -0.221 0.000 0.802 152 G HN 0.299 nan 8.290 nan 0.000 0.527 153 F N -0.682 119.361 119.950 0.155 0.000 2.915 153 F HA 0.432 4.959 4.527 0.000 0.000 0.347 153 F C 0.394 176.298 175.800 0.173 0.000 1.104 153 F CA -0.992 57.095 58.000 0.144 0.000 1.126 153 F CB 0.395 39.480 39.000 0.142 0.000 1.145 153 F HN -0.104 nan 8.300 nan 0.000 0.541 154 L N 2.184 123.531 121.223 0.207 0.000 2.578 154 L HA 0.361 4.702 4.340 0.000 0.000 0.279 154 L C 0.127 177.038 176.870 0.069 0.000 1.227 154 L CA 0.338 55.228 54.840 0.083 0.000 0.900 154 L CB 0.199 42.062 42.059 -0.327 0.000 1.144 154 L HN 0.157 nan 8.230 nan 0.000 0.496 155 A N 5.772 128.649 122.820 0.095 0.000 2.393 155 A HA 0.740 5.060 4.320 0.000 0.000 0.306 155 A C -1.570 176.022 177.584 0.014 0.000 1.050 155 A CA -0.557 51.513 52.037 0.055 0.000 0.724 155 A CB 1.315 20.367 19.000 0.087 0.000 1.248 155 A HN 0.507 nan 8.150 nan 0.000 0.424 156 L N 4.009 125.230 121.223 -0.004 0.000 2.442 156 L HA 0.436 4.776 4.340 0.000 0.000 0.261 156 L C -2.382 174.494 176.870 0.009 0.000 1.000 156 L CA -2.093 52.743 54.840 -0.007 0.000 0.882 156 L CB 1.385 43.428 42.059 -0.027 0.000 1.207 156 L HN 0.449 nan 8.230 nan 0.000 0.443 157 P HA 0.208 nan 4.420 nan 0.000 0.264 157 P C 0.922 178.236 177.300 0.025 0.000 1.183 157 P CA 0.891 64.009 63.100 0.031 0.000 0.763 157 P CB 0.892 32.613 31.700 0.034 0.000 0.807 158 G N 2.090 110.907 108.800 0.029 0.000 2.268 158 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 158 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 158 G C 0.415 175.322 174.900 0.012 0.000 1.010 158 G CA -0.099 45.014 45.100 0.021 0.000 0.618 158 G HN 0.719 nan 8.290 nan 0.000 0.516 159 N N 1.624 120.330 118.700 0.010 0.000 2.420 159 N HA 0.453 5.193 4.740 0.000 0.000 0.249 159 N C -1.285 174.227 175.510 0.003 0.000 1.033 159 N CA -1.881 51.171 53.050 0.003 0.000 0.944 159 N CB 1.733 40.219 38.487 -0.002 0.000 1.113 159 N HN 0.057 nan 8.380 nan 0.000 0.502 160 P HA -0.030 nan 4.420 nan 0.000 0.230 160 P C 0.541 177.843 177.300 0.005 0.000 1.158 160 P CA 0.787 63.882 63.100 -0.008 0.000 0.769 160 P CB 0.512 32.202 31.700 -0.017 0.000 0.807 161 E N -0.094 120.114 120.200 0.014 0.000 2.208 161 E HA 0.047 4.397 4.350 0.000 0.000 0.193 161 E C 0.998 177.632 176.600 0.058 0.000 0.988 161 E CA 0.720 57.142 56.400 0.037 0.000 0.828 161 E CB -0.246 29.472 29.700 0.029 0.000 0.763 161 E HN 0.173 nan 8.360 nan 0.000 0.478 162 A N 1.161 123.991 122.820 0.017 0.000 3.399 162 A HA 0.288 4.608 4.320 0.000 0.000 0.262 162 A C -2.200 175.387 177.584 0.007 0.000 1.145 162 A CA -0.801 51.233 52.037 -0.005 0.000 0.916 162 A CB 0.699 19.614 19.000 -0.142 0.000 1.360 162 A HN -0.106 nan 8.150 nan 0.000 0.628 163 P HA 0.210 nan 4.420 nan 0.000 0.231 163 P C 0.891 178.240 177.300 0.082 0.000 1.168 163 P CA 1.624 64.754 63.100 0.049 0.000 0.779 163 P CB 0.304 32.030 31.700 0.043 0.000 0.844 164 G N 0.792 109.645 108.800 0.088 0.000 2.699 164 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 164 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 164 G C -0.198 174.780 174.900 0.131 0.000 1.301 164 G CA -0.308 44.864 45.100 0.120 0.000 0.816 164 G HN 0.105 nan 8.290 nan 0.000 0.595 165 N N -1.606 117.162 118.700 0.112 0.000 2.753 165 N HA -0.227 4.513 4.740 0.000 0.000 0.251 165 N C 1.573 176.975 175.510 -0.179 0.000 1.097 165 N CA 2.056 55.087 53.050 -0.030 0.000 0.786 165 N CB -1.202 37.241 38.487 -0.074 0.000 1.137 165 N HN 0.738 nan 8.380 nan 0.000 0.566 166 M N -0.661 118.818 119.600 -0.202 0.000 2.149 166 M HA -0.018 4.463 4.480 0.000 0.000 0.261 166 M C 2.359 178.522 176.300 -0.229 0.000 1.064 166 M CA 2.212 57.453 55.300 -0.098 0.000 1.102 166 M CB -0.430 32.120 32.600 -0.083 0.000 1.369 166 M HN 0.327 nan 8.290 nan 0.000 0.408 167 G N -0.450 107.947 108.800 -0.672 0.000 2.421 167 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 167 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 167 G C 1.578 176.357 174.900 -0.202 0.000 1.143 167 G CA 0.411 45.307 45.100 -0.340 0.000 0.784 167 G HN 0.384 nan 8.290 nan 0.000 0.541 168 L N -0.769 120.225 121.223 -0.381 0.000 2.046 168 L HA 0.034 4.374 4.340 0.000 0.000 0.208 168 L C 2.612 179.158 176.870 -0.541 0.000 1.077 168 L CA 0.812 55.266 54.840 -0.644 0.000 0.747 168 L CB -0.391 40.883 42.059 -1.307 0.000 0.896 168 L HN 0.168 nan 8.230 nan 0.000 0.432 169 F N 0.253 120.048 119.950 -0.259 0.000 2.234 169 F HA -0.212 4.316 4.527 0.000 0.000 0.299 169 F C 2.252 178.092 175.800 0.067 0.000 1.087 169 F CA 0.887 58.877 58.000 -0.017 0.000 1.340 169 F CB -0.238 38.764 39.000 0.004 0.000 1.031 169 F HN 0.147 nan 8.300 nan 0.000 0.500 170 D N 0.099 120.618 120.400 0.199 0.000 2.084 170 D HA -0.183 4.457 4.640 0.000 0.000 0.194 170 D C 2.163 178.617 176.300 0.256 0.000 0.990 170 D CA 1.239 55.416 54.000 0.295 0.000 0.826 170 D CB -0.699 40.278 40.800 0.295 0.000 0.971 170 D HN 0.327 nan 8.370 nan 0.000 0.453 171 Q N 0.323 120.175 119.800 0.086 0.000 2.096 171 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 171 Q C 2.234 178.244 176.000 0.017 0.000 0.993 171 Q CA 1.541 57.326 55.803 -0.030 0.000 0.862 171 Q CB -0.193 28.499 28.738 -0.076 0.000 0.915 171 Q HN 0.386 nan 8.270 nan 0.000 0.416 172 Q N 0.146 120.057 119.800 0.186 0.000 2.119 172 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 172 Q C 2.023 178.140 176.000 0.194 0.000 0.972 172 Q CA 0.812 56.762 55.803 0.246 0.000 0.847 172 Q CB 0.031 29.017 28.738 0.414 0.000 0.903 172 Q HN 0.296 nan 8.270 nan 0.000 0.433 173 L N 0.313 121.678 121.223 0.236 0.000 2.109 173 L HA -0.002 4.338 4.340 0.000 0.000 0.207 173 L C 2.099 179.072 176.870 0.173 0.000 1.086 173 L CA 1.959 56.954 54.840 0.258 0.000 0.760 173 L CB -0.752 41.519 42.059 0.353 0.000 0.910 173 L HN 0.202 nan 8.230 nan 0.000 0.437 174 A N -0.503 122.251 122.820 -0.111 0.000 1.933 174 A HA -0.139 4.181 4.320 0.000 0.000 0.218 174 A C 2.204 179.755 177.584 -0.055 0.000 1.175 174 A CA 1.722 53.514 52.037 -0.409 0.000 0.628 174 A CB -0.755 17.683 19.000 -0.937 0.000 0.814 174 A HN 0.493 nan 8.150 nan 0.000 0.444 175 L N -1.004 120.201 121.223 -0.030 0.000 2.012 175 L HA -0.260 4.080 4.340 0.000 0.000 0.210 175 L C 2.851 179.786 176.870 0.108 0.000 1.073 175 L CA 1.906 56.763 54.840 0.028 0.000 0.748 175 L CB -0.778 41.271 42.059 -0.016 0.000 0.891 175 L HN 0.472 nan 8.230 nan 0.000 0.431 176 Q N -0.051 119.828 119.800 0.133 0.000 2.096 176 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 176 Q C 1.985 178.070 176.000 0.141 0.000 0.982 176 Q CA 2.068 57.952 55.803 0.135 0.000 0.850 176 Q CB -0.628 28.202 28.738 0.153 0.000 0.901 176 Q HN 0.483 nan 8.270 nan 0.000 0.422 177 W N -0.501 120.812 121.300 0.021 0.000 2.318 177 W HA -0.239 4.421 4.660 0.000 0.000 0.313 177 W C 1.899 178.421 176.519 0.004 0.000 1.221 177 W CA 2.180 59.538 57.345 0.020 0.000 1.266 177 W CB -0.391 29.074 29.460 0.009 0.000 1.150 177 W HN 0.039 nan 8.180 nan 0.000 0.496 178 V N 0.878 120.985 119.914 0.322 0.000 2.287 178 V HA -0.379 3.742 4.120 0.000 0.000 0.248 178 V C 2.577 178.662 176.094 -0.015 0.000 1.053 178 V CA 2.169 64.566 62.300 0.161 0.000 1.027 178 V CB -1.214 30.724 31.823 0.192 0.000 0.646 178 V HN 0.223 nan 8.190 nan 0.000 0.447 179 Q N 0.400 120.210 119.800 0.016 0.000 2.014 179 Q HA -0.259 4.081 4.340 0.000 0.000 0.207 179 Q C 2.289 178.241 176.000 -0.080 0.000 0.993 179 Q CA 1.973 57.771 55.803 -0.009 0.000 0.850 179 Q CB -0.470 28.283 28.738 0.025 0.000 0.916 179 Q HN 0.633 nan 8.270 nan 0.000 0.417 180 K N -0.102 120.217 120.400 -0.134 0.000 2.211 180 K HA -0.035 4.285 4.320 0.000 0.000 0.203 180 K C 1.526 177.945 176.600 -0.302 0.000 1.050 180 K CA 1.036 57.205 56.287 -0.196 0.000 0.945 180 K CB 0.154 32.540 32.500 -0.189 0.000 0.732 180 K HN 0.180 nan 8.250 nan 0.000 0.451 181 N N -0.333 118.079 118.700 -0.479 0.000 2.297 181 N HA 0.038 4.778 4.740 0.000 0.000 0.208 181 N C 1.360 176.716 175.510 -0.257 0.000 1.176 181 N CA 0.163 52.866 53.050 -0.577 0.000 0.882 181 N CB 0.419 38.038 38.487 -1.446 0.000 1.134 181 N HN -0.014 nan 8.380 nan 0.000 0.489 182 I N 2.282 122.744 120.570 -0.181 0.000 2.493 182 I HA -0.090 4.080 4.170 0.000 0.000 0.254 182 I C 2.149 178.343 176.117 0.129 0.000 1.160 182 I CA 0.583 61.910 61.300 0.046 0.000 1.445 182 I CB -0.089 37.933 38.000 0.036 0.000 1.086 182 I HN 0.047 nan 8.210 nan 0.000 0.433 183 A N 0.171 123.010 122.820 0.031 0.000 1.972 183 A HA -0.120 4.200 4.320 0.000 0.000 0.219 183 A C 2.470 180.062 177.584 0.013 0.000 1.169 183 A CA 1.545 53.596 52.037 0.023 0.000 0.635 183 A CB -0.992 18.000 19.000 -0.014 0.000 0.810 183 A HN 0.453 nan 8.150 nan 0.000 0.446 184 A N -1.395 121.409 122.820 -0.027 0.000 2.015 184 A HA 0.075 4.395 4.320 0.000 0.000 0.219 184 A C 1.541 178.967 177.584 -0.263 0.000 1.163 184 A CA 1.140 53.076 52.037 -0.169 0.000 0.646 184 A CB -0.609 18.220 19.000 -0.285 0.000 0.806 184 A HN 0.484 nan 8.150 nan 0.000 0.448 185 F N -0.938 118.971 119.950 -0.068 0.000 2.765 185 F HA 0.373 4.900 4.527 0.000 0.000 0.302 185 F C 1.734 177.549 175.800 0.025 0.000 1.111 185 F CA 0.503 58.484 58.000 -0.030 0.000 1.359 185 F CB 0.154 39.130 39.000 -0.041 0.000 1.097 185 F HN 0.326 nan 8.300 nan 0.000 0.577 186 G N 0.263 109.153 108.800 0.151 0.000 2.131 186 G HA2 -0.133 3.827 3.960 0.000 0.000 0.223 186 G HA3 -0.133 3.827 3.960 0.000 0.000 0.223 186 G C 0.482 175.449 174.900 0.112 0.000 0.990 186 G CA -0.282 44.886 45.100 0.113 0.000 0.671 186 G HN 0.727 nan 8.290 nan 0.000 0.521 187 G N -0.618 108.256 108.800 0.123 0.000 2.437 187 G HA2 0.515 4.476 3.960 0.000 0.000 0.319 187 G HA3 0.515 4.476 3.960 0.000 0.000 0.319 187 G C -0.394 174.542 174.900 0.060 0.000 1.158 187 G CA -0.336 44.822 45.100 0.096 0.000 0.899 187 G HN 0.407 nan 8.290 nan 0.000 0.502 188 N N 1.408 120.135 118.700 0.045 0.000 2.485 188 N HA 0.311 5.051 4.740 0.000 0.000 0.243 188 N C -1.298 174.228 175.510 0.026 0.000 0.987 188 N CA -2.512 50.555 53.050 0.028 0.000 0.940 188 N CB 2.091 40.589 38.487 0.019 0.000 1.122 188 N HN 0.074 nan 8.380 nan 0.000 0.509 189 P HA -0.101 nan 4.420 nan 0.000 0.225 189 P C 0.180 177.492 177.300 0.021 0.000 1.148 189 P CA 1.152 64.266 63.100 0.022 0.000 0.779 189 P CB 0.395 32.099 31.700 0.007 0.000 0.780 190 K N -0.807 119.599 120.400 0.010 0.000 2.404 190 K HA 0.144 4.464 4.320 0.000 0.000 0.194 190 K C 0.735 177.331 176.600 -0.006 0.000 1.023 190 K CA 0.170 56.457 56.287 0.000 0.000 1.094 190 K CB 0.232 32.730 32.500 -0.004 0.000 0.841 190 K HN -0.086 nan 8.250 nan 0.000 0.523 191 S N 1.318 117.018 115.700 -0.001 0.000 2.259 191 S HA 0.274 4.745 4.470 0.000 0.000 0.181 191 S C -1.170 173.431 174.600 0.002 0.000 1.589 191 S CA -0.573 57.615 58.200 -0.019 0.000 1.234 191 S CB 0.427 63.606 63.200 -0.035 0.000 1.119 191 S HN -0.118 nan 8.310 nan 0.000 0.458 192 V N 3.861 123.795 119.914 0.033 0.000 2.407 192 V HA 0.502 4.622 4.120 0.000 0.000 0.291 192 V C 0.009 176.178 176.094 0.126 0.000 1.018 192 V CA -0.492 61.859 62.300 0.085 0.000 0.842 192 V CB 1.877 33.776 31.823 0.127 0.000 0.996 192 V HN 0.657 nan 8.190 nan 0.000 0.426 193 T N 6.552 121.162 114.554 0.094 0.000 2.794 193 T HA 0.606 4.957 4.350 0.000 0.000 0.280 193 T C -0.195 174.604 174.700 0.165 0.000 0.987 193 T CA -0.318 61.859 62.100 0.128 0.000 0.993 193 T CB 0.912 69.801 68.868 0.035 0.000 0.939 193 T HN 0.344 nan 8.240 nan 0.000 0.449 194 L N 4.904 126.221 121.223 0.157 0.000 2.350 194 L HA 0.661 5.001 4.340 0.000 0.000 0.275 194 L C -0.433 176.598 176.870 0.269 0.000 1.099 194 L CA -0.812 54.083 54.840 0.091 0.000 0.808 194 L CB 0.370 42.282 42.059 -0.245 0.000 1.149 194 L HN 0.616 nan 8.230 nan 0.000 0.442 195 F N 0.435 120.401 119.950 0.026 0.000 2.601 195 F HA 0.957 5.484 4.527 0.000 0.000 0.309 195 F C -0.329 175.366 175.800 -0.176 0.000 1.089 195 F CA -1.593 56.455 58.000 0.080 0.000 0.940 195 F CB 1.597 40.777 39.000 0.300 0.000 1.273 195 F HN 0.463 nan 8.300 nan 0.000 0.450 196 G N 1.306 109.870 108.800 -0.394 0.000 2.632 196 G HA2 0.488 4.448 3.960 0.000 0.000 0.292 196 G HA3 0.488 4.448 3.960 0.000 0.000 0.292 196 G C -2.562 172.013 174.900 -0.541 0.000 1.465 196 G CA -0.789 43.698 45.100 -1.021 0.000 0.824 196 G HN 0.872 nan 8.290 nan 0.000 0.509 197 E N 0.544 120.420 120.200 -0.540 0.000 2.238 197 E HA 0.633 4.983 4.350 0.000 0.000 0.267 197 E C 0.773 177.303 176.600 -0.118 0.000 0.887 197 E CA 0.252 56.579 56.400 -0.122 0.000 0.769 197 E CB 2.168 31.940 29.700 0.120 0.000 1.187 197 E HN 0.836 nan 8.360 nan 0.000 0.416 198 S N 3.005 118.714 115.700 0.014 0.000 4.150 198 S HA -0.410 4.060 4.470 0.000 0.000 0.551 198 S C 1.503 176.178 174.600 0.125 0.000 1.874 198 S CA 2.573 60.864 58.200 0.151 0.000 4.241 198 S CB -1.586 61.675 63.200 0.103 0.000 0.292 198 S HN 0.951 nan 8.310 nan 0.000 0.469 199 A N 1.097 123.807 122.820 -0.184 0.000 2.019 199 A HA 0.222 4.542 4.320 0.000 0.000 0.219 199 A C 2.442 179.763 177.584 -0.438 0.000 1.164 199 A CA 2.190 53.942 52.037 -0.474 0.000 0.644 199 A CB -1.444 16.854 19.000 -1.170 0.000 0.805 199 A HN 1.486 nan 8.150 nan 0.000 0.449 200 G N -0.665 107.938 108.800 -0.329 0.000 2.422 200 G HA2 0.077 4.037 3.960 0.000 0.000 0.218 200 G HA3 0.077 4.037 3.960 0.000 0.000 0.218 200 G C 1.642 176.350 174.900 -0.319 0.000 1.140 200 G CA 1.181 46.038 45.100 -0.404 0.000 0.775 200 G HN 0.716 nan 8.290 nan 0.000 0.545 201 A N 1.160 123.857 122.820 -0.205 0.000 1.897 201 A HA 0.411 4.731 4.320 0.000 0.000 0.215 201 A C 2.802 180.318 177.584 -0.112 0.000 1.181 201 A CA 1.863 53.816 52.037 -0.141 0.000 0.620 201 A CB -0.750 18.208 19.000 -0.071 0.000 0.821 201 A HN 0.683 nan 8.150 nan 0.000 0.443 202 A N -0.198 122.615 122.820 -0.013 0.000 1.908 202 A HA -0.131 4.189 4.320 0.000 0.000 0.218 202 A C 2.441 180.073 177.584 0.079 0.000 1.181 202 A CA 2.248 54.296 52.037 0.018 0.000 0.627 202 A CB -0.950 18.141 19.000 0.151 0.000 0.818 202 A HN 0.449 nan 8.150 nan 0.000 0.445 203 S N -0.557 115.190 115.700 0.079 0.000 2.359 203 S HA -0.152 4.318 4.470 0.000 0.000 0.224 203 S C 1.908 176.538 174.600 0.051 0.000 1.035 203 S CA 1.432 59.658 58.200 0.044 0.000 1.018 203 S CB -0.598 62.558 63.200 -0.073 0.000 0.876 203 S HN 0.350 nan 8.310 nan 0.000 0.448 204 V N 2.445 122.356 119.914 -0.004 0.000 2.282 204 V HA -0.219 3.901 4.120 0.000 0.000 0.249 204 V C 2.748 178.859 176.094 0.029 0.000 1.057 204 V CA 2.114 64.406 62.300 -0.013 0.000 1.032 204 V CB -1.087 30.669 31.823 -0.111 0.000 0.645 204 V HN 0.735 nan 8.190 nan 0.000 0.447 205 S N -0.318 115.362 115.700 -0.032 0.000 2.399 205 S HA -0.129 4.341 4.470 0.000 0.000 0.231 205 S C 1.917 176.639 174.600 0.203 0.000 1.022 205 S CA 1.540 59.748 58.200 0.014 0.000 0.983 205 S CB -0.569 62.437 63.200 -0.323 0.000 0.803 205 S HN 0.536 nan 8.310 nan 0.000 0.480 206 L N 0.624 121.928 121.223 0.135 0.000 2.109 206 L HA -0.018 4.322 4.340 0.000 0.000 0.207 206 L C 2.923 179.830 176.870 0.061 0.000 1.086 206 L CA 1.232 56.125 54.840 0.089 0.000 0.760 206 L CB -0.769 41.365 42.059 0.125 0.000 0.910 206 L HN 0.386 nan 8.230 nan 0.000 0.437 207 H N 0.161 119.338 119.070 0.179 0.000 2.422 207 H HA -0.130 4.426 4.556 0.000 0.000 0.298 207 H C 2.381 177.929 175.328 0.368 0.000 1.098 207 H CA 1.336 57.471 56.048 0.146 0.000 1.315 207 H CB -0.093 29.617 29.762 -0.087 0.000 1.382 207 H HN 0.337 nan 8.280 nan 0.000 0.523 208 L N 0.416 121.937 121.223 0.497 0.000 2.131 208 L HA -0.169 4.171 4.340 0.000 0.000 0.210 208 L C 2.332 179.536 176.870 0.557 0.000 1.092 208 L CA 0.784 55.958 54.840 0.556 0.000 0.759 208 L CB -0.219 42.142 42.059 0.503 0.000 0.903 208 L HN 0.200 nan 8.230 nan 0.000 0.435 209 L N -1.858 119.586 121.223 0.369 0.000 2.446 209 L HA 0.037 4.377 4.340 0.000 0.000 0.219 209 L C 1.241 178.117 176.870 0.011 0.000 1.116 209 L CA -0.027 54.947 54.840 0.223 0.000 0.844 209 L CB -0.090 41.961 42.059 -0.013 0.000 0.970 209 L HN 0.052 nan 8.230 nan 0.000 0.457 210 S N 0.068 115.675 115.700 -0.156 0.000 2.452 210 S HA 0.255 4.725 4.470 0.000 0.000 0.284 210 S C -1.601 172.561 174.600 -0.730 0.000 1.171 210 S CA -1.510 56.342 58.200 -0.580 0.000 1.064 210 S CB 1.276 63.742 63.200 -1.224 0.000 0.967 210 S HN -0.118 nan 8.310 nan 0.000 0.484 211 P HA -0.014 nan 4.420 nan 0.000 0.218 211 P C 1.428 178.507 177.300 -0.369 0.000 1.148 211 P CA 0.913 63.608 63.100 -0.676 0.000 0.822 211 P CB -0.033 31.469 31.700 -0.330 0.000 0.784 212 G N -1.190 107.470 108.800 -0.233 0.000 2.509 212 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 212 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 212 G C 1.411 176.347 174.900 0.059 0.000 1.124 212 G CA 0.526 45.603 45.100 -0.039 0.000 0.776 212 G HN 0.226 nan 8.290 nan 0.000 0.547 213 S N -0.242 115.501 115.700 0.070 0.000 2.517 213 S HA 0.104 4.574 4.470 0.000 0.000 0.214 213 S C 1.825 176.709 174.600 0.473 0.000 0.991 213 S CA -0.267 58.136 58.200 0.339 0.000 0.906 213 S CB -0.106 63.399 63.200 0.508 0.000 0.789 213 S HN 0.416 nan 8.310 nan 0.000 0.513 214 H N 2.347 121.498 119.070 0.135 0.000 2.390 214 H HA -0.061 4.496 4.556 0.000 0.000 0.298 214 H C 2.348 177.628 175.328 -0.079 0.000 1.106 214 H CA 1.525 57.573 56.048 -0.001 0.000 1.297 214 H CB -0.520 29.228 29.762 -0.023 0.000 1.375 214 H HN 0.504 nan 8.280 nan 0.000 0.509 215 S N -0.276 115.497 115.700 0.121 0.000 2.556 215 S HA 0.119 4.589 4.470 0.000 0.000 0.216 215 S C 1.487 176.133 174.600 0.077 0.000 0.970 215 S CA -0.176 58.054 58.200 0.051 0.000 0.912 215 S CB -0.190 63.040 63.200 0.050 0.000 0.790 215 S HN 0.280 nan 8.310 nan 0.000 0.504 216 L N 0.882 122.210 121.223 0.175 0.000 2.607 216 L HA 0.462 4.802 4.340 0.000 0.000 0.228 216 L C 0.102 177.171 176.870 0.332 0.000 1.123 216 L CA -0.238 54.739 54.840 0.229 0.000 0.890 216 L CB -0.316 41.889 42.059 0.242 0.000 1.103 216 L HN 0.551 nan 8.230 nan 0.000 0.468 217 F N -4.682 115.291 119.950 0.039 0.000 2.773 217 F HA 0.457 4.984 4.527 0.000 0.000 0.314 217 F C 0.307 176.119 175.800 0.021 0.000 1.160 217 F CA -0.929 57.086 58.000 0.024 0.000 0.920 217 F CB 0.720 39.732 39.000 0.019 0.000 1.323 217 F HN -0.355 nan 8.300 nan 0.000 0.457 218 T N -0.558 113.999 114.554 0.005 0.000 3.044 218 T HA 0.398 4.748 4.350 0.000 0.000 0.237 218 T C 0.471 175.125 174.700 -0.077 0.000 1.001 218 T CA 0.401 62.433 62.100 -0.113 0.000 1.160 218 T CB 0.098 68.936 68.868 -0.050 0.000 0.889 218 T HN 0.489 nan 8.240 nan 0.000 0.442 219 R N -0.291 120.293 120.500 0.140 0.000 2.817 219 R HA 0.787 5.128 4.340 0.000 0.000 0.268 219 R C -1.833 174.705 176.300 0.397 0.000 1.027 219 R CA -0.755 55.445 56.100 0.167 0.000 0.928 219 R CB 2.159 32.368 30.300 -0.151 0.000 1.228 219 R HN 0.290 nan 8.270 nan 0.000 0.469 220 A N 1.497 124.567 122.820 0.416 0.000 2.520 220 A HA 0.668 4.988 4.320 0.000 0.000 0.298 220 A C -1.212 176.494 177.584 0.204 0.000 1.051 220 A CA -0.617 51.596 52.037 0.293 0.000 0.690 220 A CB 1.247 20.388 19.000 0.235 0.000 1.281 220 A HN 0.551 nan 8.150 nan 0.000 0.402 221 I N 2.003 122.633 120.570 0.099 0.000 2.436 221 I HA 0.360 4.530 4.170 0.000 0.000 0.289 221 I C -1.404 174.718 176.117 0.008 0.000 1.010 221 I CA -0.660 60.612 61.300 -0.047 0.000 1.098 221 I CB 1.848 39.836 38.000 -0.021 0.000 1.266 221 I HN 0.399 nan 8.210 nan 0.000 0.434 222 L N 6.721 127.904 121.223 -0.066 0.000 2.324 222 L HA 0.381 4.721 4.340 0.000 0.000 0.274 222 L C -0.272 176.592 176.870 -0.011 0.000 1.012 222 L CA -0.175 54.613 54.840 -0.087 0.000 0.859 222 L CB 1.139 43.060 42.059 -0.230 0.000 1.224 222 L HN 0.504 nan 8.230 nan 0.000 0.429 223 Q N 1.858 121.716 119.800 0.098 0.000 2.360 223 Q HA 0.417 4.758 4.340 0.000 0.000 0.254 223 Q C 0.187 176.239 176.000 0.087 0.000 0.975 223 Q CA -0.467 55.451 55.803 0.192 0.000 0.912 223 Q CB 1.070 30.010 28.738 0.337 0.000 1.212 223 Q HN 0.614 nan 8.270 nan 0.000 0.452 224 S N 1.199 116.937 115.700 0.062 0.000 3.550 224 S HA -0.162 4.309 4.470 0.000 0.000 0.372 224 S C 0.062 174.872 174.600 0.350 0.000 0.966 224 S CA 0.477 58.764 58.200 0.144 0.000 1.229 224 S CB -1.265 61.927 63.200 -0.012 0.000 0.917 224 S HN 1.006 nan 8.310 nan 0.000 0.496 225 G N -0.558 108.383 108.800 0.235 0.000 2.411 225 G HA2 0.660 4.620 3.960 0.000 0.000 0.295 225 G HA3 0.660 4.620 3.960 0.000 0.000 0.295 225 G C -1.017 173.824 174.900 -0.099 0.000 1.542 225 G CA 0.136 45.401 45.100 0.275 0.000 0.814 225 G HN 1.367 nan 8.290 nan 0.000 0.557 226 S N -0.956 114.566 115.700 -0.296 0.000 2.578 226 S HA 0.497 4.968 4.470 0.000 0.000 0.272 226 S C 0.468 174.699 174.600 -0.615 0.000 1.145 226 S CA -0.160 57.692 58.200 -0.581 0.000 0.835 226 S CB 0.829 63.551 63.200 -0.797 0.000 1.104 226 S HN 1.952 nan 8.310 nan 0.000 0.458 227 F N 1.691 121.411 119.950 -0.384 0.000 2.365 227 F HA 0.038 4.565 4.527 0.000 0.000 0.300 227 F C 1.706 177.315 175.800 -0.318 0.000 1.090 227 F CA 1.264 59.086 58.000 -0.298 0.000 1.408 227 F CB -0.515 38.395 39.000 -0.149 0.000 1.060 227 F HN 0.652 nan 8.300 nan 0.000 0.534 228 N N 1.750 119.750 118.700 -1.167 0.000 2.521 228 N HA 0.053 4.793 4.740 0.000 0.000 0.188 228 N C 0.614 175.801 175.510 -0.538 0.000 1.146 228 N CA 0.610 53.258 53.050 -0.671 0.000 0.893 228 N CB -0.690 37.431 38.487 -0.610 0.000 0.975 228 N HN 0.394 nan 8.380 nan 0.000 0.451 229 A N 2.188 124.557 122.820 -0.751 0.000 2.520 229 A HA 0.194 4.514 4.320 0.000 0.000 0.235 229 A C -0.951 176.066 177.584 -0.946 0.000 1.065 229 A CA -0.857 50.584 52.037 -0.994 0.000 0.764 229 A CB 0.227 18.249 19.000 -1.629 0.000 1.002 229 A HN 0.130 nan 8.150 nan 0.000 0.502 230 P HA -0.119 nan 4.420 nan 0.000 0.222 230 P C 1.156 178.242 177.300 -0.357 0.000 1.147 230 P CA 1.400 64.189 63.100 -0.518 0.000 0.790 230 P CB -0.118 31.206 31.700 -0.627 0.000 0.780 231 W N -1.170 119.931 121.300 -0.333 0.000 3.139 231 W HA 0.517 5.177 4.660 0.000 0.000 0.260 231 W C 1.113 177.555 176.519 -0.128 0.000 1.312 231 W CA 0.355 57.557 57.345 -0.238 0.000 1.606 231 W CB -1.140 28.128 29.460 -0.320 0.000 1.118 231 W HN -0.110 nan 8.180 nan 0.000 0.675 232 A N 1.223 123.793 122.820 -0.418 0.000 2.081 232 A HA 0.313 4.633 4.320 0.000 0.000 0.214 232 A C 0.645 178.139 177.584 -0.150 0.000 1.158 232 A CA 0.751 52.647 52.037 -0.236 0.000 0.724 232 A CB -0.277 18.334 19.000 -0.647 0.000 0.826 232 A HN 0.007 nan 8.150 nan 0.000 0.463 233 V N 0.548 120.369 119.914 -0.154 0.000 2.623 233 V HA 0.329 4.449 4.120 0.000 0.000 0.304 233 V C -0.568 175.462 176.094 -0.107 0.000 1.054 233 V CA -0.635 61.578 62.300 -0.145 0.000 0.882 233 V CB 1.712 33.491 31.823 -0.074 0.000 1.002 233 V HN 0.186 nan 8.190 nan 0.000 0.424 234 T N 3.411 117.893 114.554 -0.120 0.000 2.780 234 T HA 0.324 4.674 4.350 0.000 0.000 0.294 234 T C 0.526 175.202 174.700 -0.040 0.000 0.949 234 T CA -0.127 61.924 62.100 -0.081 0.000 1.074 234 T CB 1.051 69.859 68.868 -0.102 0.000 0.910 234 T HN 0.950 nan 8.240 nan 0.000 0.501 235 S N 3.424 119.119 115.700 -0.008 0.000 2.584 235 S HA 0.109 4.579 4.470 0.000 0.000 0.270 235 S C 1.328 175.951 174.600 0.038 0.000 1.346 235 S CA -0.744 57.473 58.200 0.029 0.000 1.018 235 S CB 0.293 63.535 63.200 0.070 0.000 0.899 235 S HN 0.389 nan 8.310 nan 0.000 0.542 236 L N 1.555 122.813 121.223 0.057 0.000 2.191 236 L HA 0.042 4.382 4.340 0.000 0.000 0.212 236 L C 2.040 178.956 176.870 0.077 0.000 1.103 236 L CA 1.573 56.447 54.840 0.057 0.000 0.769 236 L CB -1.795 40.299 42.059 0.059 0.000 0.908 236 L HN 0.933 nan 8.230 nan 0.000 0.438 237 Y N 0.579 120.875 120.300 -0.007 0.000 2.163 237 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 237 Y C 2.487 178.378 175.900 -0.014 0.000 1.136 237 Y CA 1.863 59.959 58.100 -0.007 0.000 1.147 237 Y CB 0.185 38.643 38.460 -0.004 0.000 0.987 237 Y HN 0.269 nan 8.280 nan 0.000 0.509 238 E N 0.018 120.211 120.200 -0.011 0.000 2.051 238 E HA -0.239 4.111 4.350 0.000 0.000 0.192 238 E C 2.346 178.855 176.600 -0.152 0.000 0.991 238 E CA 1.051 57.389 56.400 -0.103 0.000 0.799 238 E CB -0.364 29.311 29.700 -0.042 0.000 0.748 238 E HN 0.574 nan 8.360 nan 0.000 0.449 239 A N 1.688 124.450 122.820 -0.096 0.000 1.883 239 A HA -0.269 4.052 4.320 0.000 0.000 0.217 239 A C 2.132 179.676 177.584 -0.066 0.000 1.186 239 A CA 1.903 53.898 52.037 -0.069 0.000 0.624 239 A CB -0.587 18.408 19.000 -0.008 0.000 0.822 239 A HN 0.156 nan 8.150 nan 0.000 0.444 240 R N -0.283 120.160 120.500 -0.095 0.000 2.080 240 R HA -0.224 4.117 4.340 0.000 0.000 0.236 240 R C 2.068 178.290 176.300 -0.130 0.000 1.137 240 R CA 2.127 58.167 56.100 -0.101 0.000 0.943 240 R CB -0.512 29.717 30.300 -0.118 0.000 0.846 240 R HN 0.525 nan 8.270 nan 0.000 0.431 241 N N -0.104 118.458 118.700 -0.231 0.000 2.205 241 N HA -0.141 4.599 4.740 0.000 0.000 0.186 241 N C 1.645 177.084 175.510 -0.118 0.000 1.015 241 N CA 1.540 54.463 53.050 -0.212 0.000 0.862 241 N CB 0.082 38.375 38.487 -0.324 0.000 0.986 241 N HN 0.290 nan 8.380 nan 0.000 0.429 242 R N -1.270 119.159 120.500 -0.118 0.000 2.075 242 R HA 0.078 4.418 4.340 0.000 0.000 0.226 242 R C 1.959 178.313 176.300 0.089 0.000 1.114 242 R CA 1.399 57.445 56.100 -0.091 0.000 0.972 242 R CB -0.462 29.641 30.300 -0.327 0.000 0.869 242 R HN 0.169 nan 8.270 nan 0.000 0.437 243 T N 1.883 116.499 114.554 0.102 0.000 2.684 243 T HA -0.086 4.264 4.350 0.000 0.000 0.267 243 T C 1.864 176.590 174.700 0.043 0.000 1.036 243 T CA 1.158 63.326 62.100 0.114 0.000 1.148 243 T CB -0.125 68.766 68.868 0.038 0.000 0.863 243 T HN 0.110 nan 8.240 nan 0.000 0.436 244 L N 0.887 122.113 121.223 0.005 0.000 2.109 244 L HA -0.066 4.274 4.340 0.000 0.000 0.207 244 L C 2.553 179.429 176.870 0.009 0.000 1.086 244 L CA 0.845 55.681 54.840 -0.006 0.000 0.760 244 L CB -0.642 41.400 42.059 -0.029 0.000 0.910 244 L HN 0.182 nan 8.230 nan 0.000 0.437 245 N N 0.441 119.150 118.700 0.015 0.000 2.104 245 N HA -0.208 4.532 4.740 0.000 0.000 0.190 245 N C 1.763 177.317 175.510 0.073 0.000 1.024 245 N CA 1.181 54.252 53.050 0.035 0.000 0.853 245 N CB -0.456 38.049 38.487 0.029 0.000 1.008 245 N HN 0.135 nan 8.380 nan 0.000 0.424 246 L N 0.902 122.196 121.223 0.117 0.000 2.046 246 L HA -0.052 4.288 4.340 0.000 0.000 0.208 246 L C 2.042 178.953 176.870 0.067 0.000 1.077 246 L CA 1.531 56.449 54.840 0.131 0.000 0.747 246 L CB -0.897 41.268 42.059 0.176 0.000 0.896 246 L HN 0.154 nan 8.230 nan 0.000 0.432 247 A N -0.593 122.250 122.820 0.037 0.000 1.858 247 A HA -0.287 4.033 4.320 0.000 0.000 0.216 247 A C 2.428 180.024 177.584 0.020 0.000 1.190 247 A CA 2.034 54.082 52.037 0.017 0.000 0.617 247 A CB -0.679 18.322 19.000 0.001 0.000 0.827 247 A HN 0.477 nan 8.150 nan 0.000 0.443 248 K N -0.436 119.976 120.400 0.019 0.000 2.034 248 K HA -0.162 4.158 4.320 0.000 0.000 0.214 248 K C 1.775 178.384 176.600 0.016 0.000 1.051 248 K CA 1.947 58.242 56.287 0.013 0.000 0.931 248 K CB -0.408 32.098 32.500 0.009 0.000 0.715 248 K HN 0.439 nan 8.250 nan 0.000 0.446 249 L N 0.344 121.585 121.223 0.030 0.000 2.362 249 L HA -0.099 4.241 4.340 0.000 0.000 0.219 249 L C 1.847 178.734 176.870 0.028 0.000 1.134 249 L CA 1.417 56.274 54.840 0.028 0.000 0.807 249 L CB -0.257 41.838 42.059 0.061 0.000 0.927 249 L HN 0.441 nan 8.230 nan 0.000 0.447 250 T N -4.819 109.755 114.554 0.034 0.000 3.085 250 T HA 0.331 4.681 4.350 0.000 0.000 0.264 250 T C 1.298 176.012 174.700 0.023 0.000 1.019 250 T CA 0.242 62.362 62.100 0.033 0.000 0.910 250 T CB 0.718 69.614 68.868 0.046 0.000 1.059 250 T HN 0.324 nan 8.240 nan 0.000 0.542 251 G N 0.366 109.175 108.800 0.016 0.000 2.160 251 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 251 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 251 G C 0.663 175.571 174.900 0.013 0.000 1.008 251 G CA 0.047 45.153 45.100 0.011 0.000 0.724 251 G HN 0.616 nan 8.290 nan 0.000 0.514 252 c N 1.214 119.823 118.600 0.015 0.000 2.974 252 c HA 0.458 5.028 4.570 0.000 0.000 0.282 252 c C 1.687 175.781 174.090 0.007 0.000 1.292 252 c CA 0.268 56.605 56.329 0.014 0.000 1.710 252 c CB -0.861 41.660 42.510 0.018 0.000 2.036 252 c HN 0.619 nan 8.230 nan 0.000 0.629 253 S N 2.426 118.129 115.700 0.005 0.000 2.544 253 S HA 0.259 4.730 4.470 0.000 0.000 0.290 253 S C 0.180 174.781 174.600 0.001 0.000 1.276 253 S CA 0.605 58.806 58.200 0.002 0.000 1.075 253 S CB 0.249 63.450 63.200 0.001 0.000 0.849 253 S HN 0.487 nan 8.310 nan 0.000 0.494 254 R N 1.632 122.132 120.500 -0.001 0.000 2.774 254 R HA 0.236 4.576 4.340 0.000 0.000 0.272 254 R C 0.953 177.252 176.300 -0.001 0.000 1.000 254 R CA -0.844 55.256 56.100 0.000 0.000 0.906 254 R CB 0.899 31.199 30.300 0.001 0.000 1.227 254 R HN 0.636 nan 8.270 nan 0.000 0.468 255 E N 0.637 120.838 120.200 0.001 0.000 2.047 255 E HA -0.127 4.223 4.350 0.000 0.000 0.191 255 E C 0.247 176.848 176.600 0.000 0.000 0.987 255 E CA 0.966 57.366 56.400 0.001 0.000 0.799 255 E CB -0.071 29.630 29.700 0.002 0.000 0.752 255 E HN 0.340 nan 8.360 nan 0.000 0.449 256 N N 1.397 120.097 118.700 0.001 0.000 2.434 256 N HA -0.006 4.734 4.740 0.000 0.000 0.272 256 N C 0.465 175.974 175.510 -0.003 0.000 1.040 256 N CA 0.049 53.099 53.050 0.000 0.000 0.956 256 N CB 1.393 39.881 38.487 0.002 0.000 1.108 256 N HN 0.081 nan 8.380 nan 0.000 0.481 257 E N 1.442 121.639 120.200 -0.005 0.000 2.150 257 E HA -0.098 4.253 4.350 0.000 0.000 0.193 257 E C 0.833 177.426 176.600 -0.012 0.000 0.985 257 E CA 1.179 57.573 56.400 -0.011 0.000 0.814 257 E CB 0.200 29.893 29.700 -0.012 0.000 0.752 257 E HN 0.615 nan 8.360 nan 0.000 0.466 258 T N 1.039 115.591 114.554 -0.005 0.000 2.962 258 T HA -0.082 4.268 4.350 0.000 0.000 0.270 258 T C 1.394 176.097 174.700 0.005 0.000 1.088 258 T CA 0.815 62.915 62.100 0.000 0.000 1.127 258 T CB -0.025 68.846 68.868 0.004 0.000 0.883 258 T HN 0.204 nan 8.240 nan 0.000 0.493 259 E N 0.298 120.500 120.200 0.003 0.000 2.318 259 E HA 0.098 4.448 4.350 0.000 0.000 0.193 259 E C 1.941 178.544 176.600 0.006 0.000 0.998 259 E CA 0.289 56.694 56.400 0.007 0.000 0.859 259 E CB -0.031 29.673 29.700 0.006 0.000 0.812 259 E HN 0.497 nan 8.360 nan 0.000 0.492 260 I N 1.341 121.908 120.570 -0.005 0.000 2.179 260 I HA -0.276 3.894 4.170 0.000 0.000 0.242 260 I C 2.185 178.296 176.117 -0.011 0.000 1.088 260 I CA 0.847 62.140 61.300 -0.012 0.000 1.357 260 I CB -0.230 37.753 38.000 -0.028 0.000 1.051 260 I HN 0.106 nan 8.210 nan 0.000 0.409 261 I N 0.917 121.475 120.570 -0.019 0.000 2.179 261 I HA -0.295 3.875 4.170 0.000 0.000 0.242 261 I C 2.498 178.663 176.117 0.080 0.000 1.088 261 I CA 1.601 62.903 61.300 0.002 0.000 1.357 261 I CB -1.410 36.587 38.000 -0.005 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 K N 0.318 120.751 120.400 0.055 0.000 2.044 262 K HA -0.274 4.046 4.320 0.000 0.000 0.210 262 K C 2.529 179.164 176.600 0.058 0.000 1.049 262 K CA 2.150 58.470 56.287 0.055 0.000 0.927 262 K CB -0.273 32.247 32.500 0.033 0.000 0.713 262 K HN 0.451 nan 8.250 nan 0.000 0.443 263 c N 0.908 119.536 118.600 0.046 0.000 2.436 263 c HA -0.074 4.496 4.570 0.000 0.000 0.277 263 c C 2.516 176.648 174.090 0.069 0.000 1.241 263 c CA 0.776 57.131 56.329 0.044 0.000 1.721 263 c CB -1.029 41.498 42.510 0.029 0.000 2.043 263 c HN 0.557 nan 8.230 nan 0.000 0.472 264 L N 0.400 121.681 121.223 0.098 0.000 2.187 264 L HA -0.125 4.215 4.340 0.000 0.000 0.213 264 L C 2.952 179.964 176.870 0.237 0.000 1.100 264 L CA 1.456 56.402 54.840 0.177 0.000 0.765 264 L CB -0.613 41.551 42.059 0.176 0.000 0.904 264 L HN 0.383 nan 8.230 nan 0.000 0.437 265 R N -0.388 120.232 120.500 0.200 0.000 2.280 265 R HA -0.058 4.282 4.340 0.000 0.000 0.207 265 R C 1.436 177.755 176.300 0.033 0.000 1.043 265 R CA 0.552 56.709 56.100 0.095 0.000 1.006 265 R CB -0.191 30.159 30.300 0.082 0.000 0.885 265 R HN 0.433 nan 8.270 nan 0.000 0.467 266 N N 0.417 119.144 118.700 0.044 0.000 2.424 266 N HA -0.019 4.721 4.740 0.000 0.000 0.178 266 N C 0.057 175.579 175.510 0.021 0.000 1.060 266 N CA 0.553 53.617 53.050 0.024 0.000 0.901 266 N CB 0.282 38.784 38.487 0.024 0.000 0.979 266 N HN -0.012 nan 8.380 nan 0.000 0.451 267 K N 1.885 122.306 120.400 0.035 0.000 2.355 267 K HA 0.032 4.352 4.320 0.000 0.000 0.270 267 K C -0.232 176.376 176.600 0.013 0.000 1.003 267 K CA -0.020 56.286 56.287 0.032 0.000 0.957 267 K CB 0.457 32.990 32.500 0.055 0.000 0.939 267 K HN 0.053 nan 8.250 nan 0.000 0.482 268 D N 3.269 123.675 120.400 0.011 0.000 2.424 268 D HA 0.007 4.648 4.640 0.000 0.000 0.244 268 D C -1.331 174.969 176.300 -0.000 0.000 1.134 268 D CA -1.532 52.469 54.000 0.001 0.000 0.881 268 D CB 0.635 41.439 40.800 0.006 0.000 1.191 268 D HN 0.147 nan 8.370 nan 0.000 0.445 269 P HA -0.223 nan 4.420 nan 0.000 0.217 269 P C 1.268 178.570 177.300 0.003 0.000 1.151 269 P CA 1.386 64.472 63.100 -0.024 0.000 0.849 269 P CB 0.416 32.095 31.700 -0.035 0.000 0.787 270 Q N 0.117 119.923 119.800 0.009 0.000 2.224 270 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 270 Q C 2.127 178.149 176.000 0.037 0.000 0.970 270 Q CA 1.565 57.381 55.803 0.022 0.000 0.865 270 Q CB -0.721 28.028 28.738 0.018 0.000 0.922 270 Q HN 0.365 nan 8.270 nan 0.000 0.445 271 E N -0.876 119.346 120.200 0.036 0.000 2.158 271 E HA -0.078 4.272 4.350 0.000 0.000 0.191 271 E C 1.721 178.359 176.600 0.064 0.000 0.982 271 E CA 0.590 57.019 56.400 0.049 0.000 0.823 271 E CB -0.052 29.673 29.700 0.041 0.000 0.766 271 E HN 0.444 nan 8.360 nan 0.000 0.468 272 I N 0.918 121.522 120.570 0.056 0.000 2.179 272 I HA -0.293 3.878 4.170 0.000 0.000 0.242 272 I C 2.314 178.467 176.117 0.061 0.000 1.088 272 I CA 0.912 62.250 61.300 0.062 0.000 1.357 272 I CB -0.157 37.883 38.000 0.066 0.000 1.051 272 I HN 0.206 nan 8.210 nan 0.000 0.409 273 L N -0.354 120.900 121.223 0.052 0.000 2.012 273 L HA -0.269 4.071 4.340 0.000 0.000 0.210 273 L C 2.502 179.426 176.870 0.089 0.000 1.073 273 L CA 1.108 55.984 54.840 0.060 0.000 0.748 273 L CB -0.619 41.468 42.059 0.046 0.000 0.891 273 L HN 0.249 nan 8.230 nan 0.000 0.431 274 L N -0.208 121.078 121.223 0.104 0.000 2.079 274 L HA -0.226 4.114 4.340 0.000 0.000 0.210 274 L C 1.917 178.943 176.870 0.261 0.000 1.081 274 L CA 1.839 56.774 54.840 0.159 0.000 0.752 274 L CB -1.279 40.864 42.059 0.140 0.000 0.896 274 L HN 0.329 nan 8.230 nan 0.000 0.433 275 N N -1.272 117.567 118.700 0.231 0.000 2.412 275 N HA -0.046 4.695 4.740 0.000 0.000 0.184 275 N C 1.496 177.185 175.510 0.298 0.000 1.101 275 N CA 0.053 53.300 53.050 0.329 0.000 0.881 275 N CB 0.128 38.747 38.487 0.220 0.000 0.969 275 N HN 0.383 nan 8.380 nan 0.000 0.459 276 E N 0.951 121.276 120.200 0.209 0.000 2.085 276 E HA -0.196 4.155 4.350 0.000 0.000 0.194 276 E C 1.963 178.642 176.600 0.131 0.000 0.994 276 E CA 1.119 57.689 56.400 0.283 0.000 0.801 276 E CB -0.088 29.761 29.700 0.248 0.000 0.743 276 E HN 0.439 nan 8.360 nan 0.000 0.453 277 A N 0.580 123.323 122.820 -0.129 0.000 1.978 277 A HA -0.160 4.160 4.320 0.000 0.000 0.220 277 A C 1.656 178.950 177.584 -0.483 0.000 1.170 277 A CA 1.222 52.997 52.037 -0.437 0.000 0.636 277 A CB -0.604 17.912 19.000 -0.806 0.000 0.810 277 A HN 0.229 nan 8.150 nan 0.000 0.448 278 F N -0.458 119.524 119.950 0.053 0.000 2.765 278 F HA 0.093 4.620 4.527 0.000 0.000 0.302 278 F C 1.932 177.735 175.800 0.006 0.000 1.111 278 F CA 0.473 58.485 58.000 0.019 0.000 1.359 278 F CB -0.019 38.991 39.000 0.017 0.000 1.097 278 F HN 0.110 nan 8.300 nan 0.000 0.577 279 V N -1.284 118.714 119.914 0.139 0.000 3.241 279 V HA -0.008 4.112 4.120 0.000 0.000 0.269 279 V C 0.558 176.642 176.094 -0.016 0.000 1.151 279 V CA 0.430 62.776 62.300 0.078 0.000 1.158 279 V CB -1.659 30.223 31.823 0.099 0.000 0.764 279 V HN 0.075 nan 8.190 nan 0.000 0.508 280 V N -3.815 116.083 119.914 -0.026 0.000 2.604 280 V HA 0.618 4.738 4.120 0.000 0.000 0.305 280 V C -0.921 175.142 176.094 -0.053 0.000 1.043 280 V CA -1.485 60.786 62.300 -0.048 0.000 0.888 280 V CB 1.265 33.053 31.823 -0.059 0.000 0.995 280 V HN 0.080 nan 8.190 nan 0.000 0.429 281 P HA -0.041 nan 4.420 nan 0.000 0.214 281 P C -0.192 176.857 177.300 -0.418 0.000 1.162 281 P CA 1.362 64.275 63.100 -0.311 0.000 0.879 281 P CB -0.006 31.417 31.700 -0.461 0.000 0.786 282 Y N -0.445 119.867 120.300 0.019 0.000 2.377 282 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 282 Y C 1.107 176.993 175.900 -0.024 0.000 1.011 282 Y CA -0.760 57.342 58.100 0.005 0.000 1.093 282 Y CB 1.697 40.164 38.460 0.012 0.000 1.201 282 Y HN -0.075 nan 8.280 nan 0.000 0.455 283 G N 0.240 109.094 108.800 0.091 0.000 2.644 283 G HA2 0.663 4.623 3.960 0.000 0.000 0.307 283 G HA3 0.663 4.623 3.960 0.000 0.000 0.307 283 G C -0.819 174.055 174.900 -0.042 0.000 1.250 283 G CA -0.791 44.310 45.100 0.003 0.000 0.996 283 G HN 0.650 nan 8.290 nan 0.000 0.489 284 T N -2.841 111.655 114.554 -0.096 0.000 2.864 284 T HA 0.590 4.940 4.350 0.000 0.000 0.289 284 T C -2.268 172.332 174.700 -0.165 0.000 1.082 284 T CA -1.506 60.477 62.100 -0.196 0.000 1.009 284 T CB 2.071 70.795 68.868 -0.239 0.000 1.234 284 T HN 0.118 nan 8.240 nan 0.000 0.526 285 P HA 0.174 nan 4.420 nan 0.000 0.226 285 P C 0.679 177.950 177.300 -0.048 0.000 1.146 285 P CA 0.654 63.736 63.100 -0.029 0.000 0.773 285 P CB -0.020 31.770 31.700 0.150 0.000 0.772 286 L N -2.190 118.945 121.223 -0.147 0.000 2.959 286 L HA 0.186 4.526 4.340 0.000 0.000 0.259 286 L C 0.490 177.239 176.870 -0.202 0.000 1.185 286 L CA -0.041 54.617 54.840 -0.303 0.000 0.998 286 L CB 0.175 41.971 42.059 -0.438 0.000 1.337 286 L HN -0.264 nan 8.230 nan 0.000 0.555 287 S N 0.113 115.736 115.700 -0.127 0.000 2.560 287 S HA 0.184 4.655 4.470 0.000 0.000 0.284 287 S C 0.132 174.698 174.600 -0.056 0.000 1.327 287 S CA -0.039 58.113 58.200 -0.079 0.000 1.055 287 S CB 1.125 64.281 63.200 -0.074 0.000 0.868 287 S HN -0.036 nan 8.310 nan 0.000 0.506 288 V N 5.203 125.105 119.914 -0.019 0.000 2.320 288 V HA 0.204 4.324 4.120 0.000 0.000 0.268 288 V C 0.501 176.566 176.094 -0.048 0.000 1.021 288 V CA -0.691 61.624 62.300 0.024 0.000 0.813 288 V CB 1.009 32.910 31.823 0.131 0.000 1.054 288 V HN 0.746 nan 8.190 nan 0.000 0.444 289 N N 2.635 121.289 118.700 -0.075 0.000 2.188 289 N HA 0.023 4.763 4.740 0.000 0.000 0.184 289 N C 0.042 175.192 175.510 -0.600 0.000 1.018 289 N CA 1.435 54.303 53.050 -0.304 0.000 0.858 289 N CB 0.039 38.377 38.487 -0.248 0.000 0.989 289 N HN 0.541 nan 8.380 nan 0.000 0.426 290 F N -0.115 119.860 119.950 0.042 0.000 2.430 290 F HA 0.591 5.118 4.527 0.000 0.000 0.362 290 F C 0.829 176.600 175.800 -0.048 0.000 1.103 290 F CA -0.814 57.226 58.000 0.067 0.000 1.045 290 F CB 1.654 40.756 39.000 0.170 0.000 1.276 290 F HN -0.151 nan 8.300 nan 0.000 0.444 291 G N 2.187 110.909 108.800 -0.130 0.000 3.022 291 G HA2 0.668 4.629 3.960 0.000 0.000 0.284 291 G HA3 0.668 4.629 3.960 0.000 0.000 0.284 291 G C -3.195 171.314 174.900 -0.652 0.000 1.375 291 G CA -2.156 42.519 45.100 -0.709 0.000 0.902 291 G HN 0.104 nan 8.290 nan 0.000 0.538 292 P HA 0.208 nan 4.420 nan 0.000 0.265 292 P C 0.006 177.190 177.300 -0.193 0.000 1.187 292 P CA 0.347 63.179 63.100 -0.445 0.000 0.766 292 P CB 0.757 32.123 31.700 -0.556 0.000 0.820 293 T N -1.499 113.023 114.554 -0.053 0.000 2.916 293 T HA 0.431 4.781 4.350 0.000 0.000 0.292 293 T C -0.342 174.360 174.700 0.004 0.000 1.064 293 T CA -0.916 61.173 62.100 -0.018 0.000 1.011 293 T CB 0.667 69.551 68.868 0.027 0.000 1.152 293 T HN -0.026 nan 8.240 nan 0.000 0.510 294 V N 3.293 123.209 119.914 0.004 0.000 2.381 294 V HA 0.169 4.289 4.120 0.000 0.000 0.257 294 V C 0.834 176.953 176.094 0.042 0.000 1.057 294 V CA -0.077 62.231 62.300 0.014 0.000 1.013 294 V CB -0.339 31.484 31.823 -0.001 0.000 1.069 294 V HN 1.051 nan 8.190 nan 0.000 0.484 295 D N 2.990 123.435 120.400 0.075 0.000 2.369 295 D HA 0.122 4.763 4.640 0.000 0.000 0.211 295 D C 1.466 177.822 176.300 0.094 0.000 1.077 295 D CA 0.563 54.623 54.000 0.099 0.000 0.842 295 D CB 0.512 41.409 40.800 0.162 0.000 0.947 295 D HN 0.705 nan 8.370 nan 0.000 0.509 296 G N 0.729 109.572 108.800 0.072 0.000 2.155 296 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 296 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 296 G C 0.416 175.365 174.900 0.082 0.000 0.983 296 G CA 0.823 45.957 45.100 0.057 0.000 0.676 296 G HN 0.540 nan 8.290 nan 0.000 0.528 297 D N -1.878 118.612 120.400 0.150 0.000 3.001 297 D HA 0.177 4.818 4.640 0.000 0.000 0.183 297 D C 1.614 178.093 176.300 0.298 0.000 1.502 297 D CA 0.498 54.641 54.000 0.237 0.000 1.490 297 D CB -0.628 40.358 40.800 0.311 0.000 1.274 297 D HN 0.120 nan 8.370 nan 0.000 0.269 298 F N 1.194 121.271 119.950 0.212 0.000 2.113 298 F HA 0.276 4.803 4.527 0.000 0.000 0.297 298 F C 0.635 176.359 175.800 -0.127 0.000 1.103 298 F CA 0.972 58.882 58.000 -0.150 0.000 1.248 298 F CB 0.387 39.029 39.000 -0.596 0.000 0.999 298 F HN -0.057 nan 8.300 nan 0.000 0.475 299 L N 1.072 122.342 121.223 0.079 0.000 2.318 299 L HA 0.191 4.531 4.340 0.000 0.000 0.277 299 L C 1.131 177.989 176.870 -0.019 0.000 1.008 299 L CA -0.196 54.632 54.840 -0.021 0.000 0.846 299 L CB 1.485 43.563 42.059 0.031 0.000 1.220 299 L HN 0.150 nan 8.230 nan 0.000 0.423 300 T N -1.267 113.249 114.554 -0.062 0.000 3.055 300 T HA 0.048 4.398 4.350 0.000 0.000 0.265 300 T C 0.371 175.049 174.700 -0.036 0.000 1.111 300 T CA 0.361 62.437 62.100 -0.041 0.000 1.118 300 T CB 0.212 69.045 68.868 -0.059 0.000 0.909 300 T HN 0.488 nan 8.240 nan 0.000 0.501 301 D N -0.688 119.683 120.400 -0.050 0.000 2.671 301 D HA 0.314 4.954 4.640 0.000 0.000 0.273 301 D C -1.093 175.174 176.300 -0.055 0.000 1.264 301 D CA -0.845 53.131 54.000 -0.041 0.000 0.788 301 D CB 1.326 42.103 40.800 -0.039 0.000 1.324 301 D HN 0.124 nan 8.370 nan 0.000 0.424 302 M N 2.342 121.920 119.600 -0.037 0.000 2.327 302 M HA 0.116 4.596 4.480 0.000 0.000 0.353 302 M C -1.389 174.867 176.300 -0.073 0.000 1.539 302 M CA -0.866 54.411 55.300 -0.039 0.000 1.039 302 M CB 0.562 33.160 32.600 -0.004 0.000 1.967 302 M HN 0.215 nan 8.290 nan 0.000 0.459 303 P HA -0.192 nan 4.420 nan 0.000 0.220 303 P C 0.590 177.819 177.300 -0.119 0.000 1.148 303 P CA 1.308 64.165 63.100 -0.405 0.000 0.803 303 P CB -0.257 30.834 31.700 -1.015 0.000 0.782 304 D N 0.231 120.724 120.400 0.154 0.000 2.182 304 D HA -0.157 4.483 4.640 0.000 0.000 0.201 304 D C 1.977 178.377 176.300 0.167 0.000 0.986 304 D CA 1.012 55.174 54.000 0.271 0.000 0.847 304 D CB -0.975 39.941 40.800 0.194 0.000 0.942 304 D HN 0.254 nan 8.370 nan 0.000 0.467 305 I N 0.452 121.074 120.570 0.085 0.000 2.277 305 I HA -0.170 4.000 4.170 0.000 0.000 0.243 305 I C 2.731 178.882 176.117 0.057 0.000 1.094 305 I CA 0.447 61.784 61.300 0.063 0.000 1.393 305 I CB -0.308 37.708 38.000 0.027 0.000 1.078 305 I HN -0.079 nan 8.210 nan 0.000 0.417 306 L N 0.390 121.628 121.223 0.025 0.000 2.043 306 L HA -0.258 4.082 4.340 0.000 0.000 0.212 306 L C 2.666 179.618 176.870 0.136 0.000 1.075 306 L CA 1.238 56.091 54.840 0.022 0.000 0.752 306 L CB -0.652 41.392 42.059 -0.025 0.000 0.891 306 L HN 0.304 nan 8.230 nan 0.000 0.432 307 L N 0.287 121.649 121.223 0.232 0.000 2.005 307 L HA -0.195 4.145 4.340 0.000 0.000 0.207 307 L C 2.496 179.560 176.870 0.324 0.000 1.072 307 L CA 1.903 56.953 54.840 0.350 0.000 0.744 307 L CB -0.591 41.725 42.059 0.430 0.000 0.895 307 L HN 0.198 nan 8.230 nan 0.000 0.433 308 E N -0.276 120.075 120.200 0.252 0.000 2.160 308 E HA -0.194 4.156 4.350 0.000 0.000 0.195 308 E C 1.747 178.532 176.600 0.309 0.000 0.991 308 E CA 1.713 58.270 56.400 0.262 0.000 0.810 308 E CB -0.303 29.507 29.700 0.183 0.000 0.742 308 E HN 0.598 nan 8.360 nan 0.000 0.466 309 L N -1.312 119.994 121.223 0.140 0.000 2.667 309 L HA 0.352 4.692 4.340 0.000 0.000 0.232 309 L C 1.143 177.717 176.870 -0.492 0.000 1.138 309 L CA 0.180 55.041 54.840 0.034 0.000 0.921 309 L CB 0.243 42.300 42.059 -0.004 0.000 1.180 309 L HN 0.385 nan 8.230 nan 0.000 0.487 310 G N 0.192 108.489 108.800 -0.839 0.000 2.147 310 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 310 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 310 G C 0.188 174.048 174.900 -1.733 0.000 1.005 310 G CA -0.262 43.455 45.100 -2.305 0.000 0.713 310 G HN 0.318 nan 8.290 nan 0.000 0.515 311 Q N -0.197 119.111 119.800 -0.819 0.000 2.681 311 Q HA 0.580 4.920 4.340 0.000 0.000 0.222 311 Q C 0.043 175.928 176.000 -0.192 0.000 1.258 311 Q CA 0.100 55.614 55.803 -0.482 0.000 1.014 311 Q CB -0.450 28.149 28.738 -0.231 0.000 1.384 311 Q HN 0.880 nan 8.270 nan 0.000 0.570 312 F N -2.252 117.599 119.950 -0.165 0.000 2.773 312 F HA 0.444 4.971 4.527 0.000 0.000 0.314 312 F C -0.398 175.326 175.800 -0.126 0.000 1.160 312 F CA -1.635 56.359 58.000 -0.010 0.000 0.920 312 F CB 1.002 40.031 39.000 0.047 0.000 1.323 312 F HN -0.113 nan 8.300 nan 0.000 0.457 313 K N 1.699 122.101 120.400 0.003 0.000 2.447 313 K HA 0.122 4.442 4.320 0.000 0.000 0.281 313 K C -0.752 175.911 176.600 0.105 0.000 1.031 313 K CA -0.334 55.780 56.287 -0.288 0.000 1.019 313 K CB 0.496 32.636 32.500 -0.600 0.000 0.918 313 K HN 0.477 nan 8.250 nan 0.000 0.476 314 K N 3.368 123.754 120.400 -0.024 0.000 2.250 314 K HA 0.166 4.486 4.320 0.000 0.000 0.280 314 K C -0.157 176.506 176.600 0.105 0.000 1.098 314 K CA -0.104 56.206 56.287 0.038 0.000 0.916 314 K CB 1.102 33.569 32.500 -0.055 0.000 1.209 314 K HN 0.758 nan 8.250 nan 0.000 0.461 315 T N 1.059 115.782 114.554 0.282 0.000 2.693 315 T HA 0.269 4.619 4.350 0.000 0.000 0.304 315 T C -1.450 173.469 174.700 0.365 0.000 1.471 315 T CA -0.687 61.549 62.100 0.226 0.000 0.993 315 T CB 0.834 69.769 68.868 0.111 0.000 1.554 315 T HN 0.337 nan 8.240 nan 0.000 0.496 316 Q N 1.409 121.370 119.800 0.268 0.000 2.293 316 Q HA 0.668 5.008 4.340 0.000 0.000 0.251 316 Q C -0.091 176.192 176.000 0.473 0.000 0.930 316 Q CA -0.263 55.766 55.803 0.376 0.000 0.893 316 Q CB 0.664 29.619 28.738 0.362 0.000 1.215 316 Q HN 0.648 nan 8.270 nan 0.000 0.425 317 I N -1.250 119.536 120.570 0.360 0.000 2.646 317 I HA 0.653 4.823 4.170 0.000 0.000 0.299 317 I C -1.164 174.885 176.117 -0.114 0.000 1.036 317 I CA -1.337 60.035 61.300 0.119 0.000 1.074 317 I CB 1.653 39.494 38.000 -0.265 0.000 1.258 317 I HN 0.481 nan 8.210 nan 0.000 0.430 318 L N 6.039 126.957 121.223 -0.509 0.000 2.356 318 L HA 0.786 5.126 4.340 0.000 0.000 0.277 318 L C -1.410 175.231 176.870 -0.381 0.000 0.996 318 L CA -0.616 53.800 54.840 -0.707 0.000 0.822 318 L CB 1.701 42.835 42.059 -1.542 0.000 1.256 318 L HN 0.592 nan 8.230 nan 0.000 0.413 319 V N 3.657 123.391 119.914 -0.299 0.000 2.841 319 V HA 0.961 5.081 4.120 0.000 0.000 0.310 319 V C 0.123 175.614 176.094 -1.005 0.000 1.090 319 V CA -0.315 61.731 62.300 -0.424 0.000 0.930 319 V CB 1.719 33.374 31.823 -0.279 0.000 1.014 319 V HN 0.921 nan 8.190 nan 0.000 0.425 320 G N 1.353 109.421 108.800 -1.219 0.000 2.600 320 G HA2 0.823 4.783 3.960 0.000 0.000 0.293 320 G HA3 0.823 4.783 3.960 0.000 0.000 0.293 320 G C -1.440 172.867 174.900 -0.989 0.000 1.408 320 G CA 0.045 43.836 45.100 -2.182 0.000 0.782 320 G HN 1.459 nan 8.290 nan 0.000 0.482 321 V N -2.544 117.051 119.914 -0.532 0.000 3.188 321 V HA 0.792 4.912 4.120 0.000 0.000 0.305 321 V C -1.215 175.000 176.094 0.202 0.000 1.232 321 V CA -1.518 60.798 62.300 0.027 0.000 1.043 321 V CB 1.877 33.836 31.823 0.227 0.000 1.068 321 V HN 0.627 nan 8.190 nan 0.000 0.439 322 N N 0.952 119.762 118.700 0.184 0.000 2.466 322 N HA 0.430 5.170 4.740 0.000 0.000 0.294 322 N C 0.591 176.119 175.510 0.030 0.000 1.129 322 N CA -0.507 52.641 53.050 0.162 0.000 0.931 322 N CB 1.871 40.469 38.487 0.185 0.000 1.193 322 N HN 0.949 nan 8.380 nan 0.000 0.500 323 K N 0.239 120.524 120.400 -0.191 0.000 2.063 323 K HA -0.092 4.228 4.320 0.000 0.000 0.208 323 K C -0.548 176.122 176.600 0.117 0.000 1.048 323 K CA 1.352 57.548 56.287 -0.151 0.000 0.928 323 K CB 0.190 32.557 32.500 -0.222 0.000 0.713 323 K HN 0.511 nan 8.250 nan 0.000 0.442 324 D N 1.018 121.470 120.400 0.086 0.000 3.008 324 D HA 0.023 4.663 4.640 0.000 0.000 0.312 324 D C 0.332 176.688 176.300 0.094 0.000 1.361 324 D CA -0.081 53.985 54.000 0.109 0.000 0.858 324 D CB 0.988 41.832 40.800 0.074 0.000 1.098 324 D HN 0.181 nan 8.370 nan 0.000 0.482 325 E N 0.725 120.998 120.200 0.122 0.000 2.108 325 E HA -0.189 4.161 4.350 0.000 0.000 0.203 325 E C 1.995 178.676 176.600 0.135 0.000 1.022 325 E CA 1.224 57.673 56.400 0.082 0.000 0.823 325 E CB -0.125 29.646 29.700 0.118 0.000 0.744 325 E HN 0.414 nan 8.360 nan 0.000 0.456 326 G N 0.757 109.663 108.800 0.178 0.000 2.572 326 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 326 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 326 G C 1.694 176.687 174.900 0.154 0.000 1.133 326 G CA 1.325 46.541 45.100 0.194 0.000 0.791 326 G HN 0.411 nan 8.290 nan 0.000 0.538 327 T N -0.330 114.262 114.554 0.063 0.000 2.746 327 T HA 0.040 4.390 4.350 0.000 0.000 0.267 327 T C 2.615 177.220 174.700 -0.157 0.000 1.039 327 T CA 1.633 63.746 62.100 0.022 0.000 1.142 327 T CB -0.539 68.320 68.868 -0.015 0.000 0.866 327 T HN 0.320 nan 8.240 nan 0.000 0.444 328 A N 1.239 123.809 122.820 -0.416 0.000 1.971 328 A HA -0.031 4.289 4.320 0.000 0.000 0.222 328 A C 1.975 179.302 177.584 -0.430 0.000 1.182 328 A CA 1.764 53.377 52.037 -0.707 0.000 0.649 328 A CB -1.214 17.154 19.000 -1.053 0.000 0.818 328 A HN 0.625 nan 8.150 nan 0.000 0.458 329 F N -0.600 119.356 119.950 0.009 0.000 2.664 329 F HA 0.148 4.675 4.527 0.000 0.000 0.296 329 F C 1.837 177.875 175.800 0.396 0.000 1.125 329 F CA 0.405 58.518 58.000 0.188 0.000 1.444 329 F CB -0.237 38.835 39.000 0.120 0.000 1.114 329 F HN 0.073 nan 8.300 nan 0.000 0.576 330 L N 0.073 121.485 121.223 0.315 0.000 2.201 330 L HA -0.097 4.243 4.340 0.000 0.000 0.212 330 L C 2.162 179.156 176.870 0.207 0.000 1.105 330 L CA 0.741 55.643 54.840 0.105 0.000 0.775 330 L CB -0.747 40.990 42.059 -0.538 0.000 0.913 330 L HN 0.164 nan 8.230 nan 0.000 0.440 331 V N -5.212 114.902 119.914 0.334 0.000 3.573 331 V HA -0.087 4.033 4.120 0.000 0.000 0.270 331 V C 0.989 177.189 176.094 0.177 0.000 1.221 331 V CA 0.466 62.969 62.300 0.338 0.000 1.163 331 V CB -1.174 30.865 31.823 0.361 0.000 0.847 331 V HN 0.280 nan 8.190 nan 0.000 0.468 332 Y N 1.737 122.199 120.300 0.270 0.000 2.683 332 Y HA 0.698 5.248 4.550 0.000 0.000 0.297 332 Y C 1.635 177.580 175.900 0.076 0.000 1.147 332 Y CA 0.129 58.334 58.100 0.174 0.000 1.274 332 Y CB 0.617 39.176 38.460 0.165 0.000 1.143 332 Y HN 0.384 nan 8.280 nan 0.000 0.527 333 G N -1.110 107.797 108.800 0.178 0.000 3.254 333 G HA2 0.008 3.968 3.960 0.000 0.000 0.219 333 G HA3 0.008 3.968 3.960 0.000 0.000 0.219 333 G C 0.150 175.103 174.900 0.088 0.000 0.964 333 G CA -0.364 44.784 45.100 0.080 0.000 0.823 333 G HN 0.411 nan 8.290 nan 0.000 0.579 334 A N 1.596 124.518 122.820 0.170 0.000 2.450 334 A HA 0.658 4.978 4.320 0.000 0.000 0.255 334 A C -1.975 175.841 177.584 0.387 0.000 1.096 334 A CA -0.688 51.512 52.037 0.271 0.000 0.778 334 A CB -0.051 19.121 19.000 0.286 0.000 1.031 334 A HN 0.121 nan 8.150 nan 0.000 0.494 335 P HA 0.330 nan 4.420 nan 0.000 0.271 335 P C 1.034 178.447 177.300 0.189 0.000 1.216 335 P CA 1.424 64.649 63.100 0.208 0.000 0.776 335 P CB 0.847 32.625 31.700 0.130 0.000 0.881 336 G N 0.808 109.651 108.800 0.072 0.000 2.179 336 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 336 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 336 G C -0.130 174.630 174.900 -0.234 0.000 0.977 336 G CA -0.443 44.594 45.100 -0.104 0.000 0.641 336 G HN 0.404 nan 8.290 nan 0.000 0.533 337 F N 1.211 121.186 119.950 0.041 0.000 2.399 337 F HA 0.731 5.258 4.527 0.000 0.000 0.334 337 F C 0.657 176.544 175.800 0.144 0.000 1.097 337 F CA 0.052 58.082 58.000 0.051 0.000 1.076 337 F CB 2.231 41.320 39.000 0.148 0.000 1.162 337 F HN 0.120 nan 8.300 nan 0.000 0.495 338 S N 1.870 117.788 115.700 0.363 0.000 2.533 338 S HA 0.249 4.719 4.470 0.000 0.000 0.271 338 S C 0.336 175.240 174.600 0.507 0.000 1.143 338 S CA -0.927 57.488 58.200 0.358 0.000 0.891 338 S CB 1.233 64.548 63.200 0.191 0.000 1.105 338 S HN 0.753 nan 8.310 nan 0.000 0.468 339 K N 1.807 122.410 120.400 0.338 0.000 2.360 339 K HA 0.024 4.345 4.320 0.000 0.000 0.201 339 K C 0.015 176.688 176.600 0.122 0.000 1.046 339 K CA 1.427 57.833 56.287 0.198 0.000 0.945 339 K CB -0.104 32.332 32.500 -0.106 0.000 0.750 339 K HN 0.460 nan 8.250 nan 0.000 0.464 340 D N 0.871 121.332 120.400 0.103 0.000 2.368 340 D HA 0.051 4.691 4.640 0.000 0.000 0.218 340 D C -0.477 175.876 176.300 0.087 0.000 1.112 340 D CA 0.079 54.105 54.000 0.043 0.000 0.834 340 D CB 0.165 40.956 40.800 -0.015 0.000 0.953 340 D HN 0.479 nan 8.370 nan 0.000 0.505 341 N N -0.556 118.238 118.700 0.157 0.000 3.039 341 N HA 0.001 4.741 4.740 0.000 0.000 0.257 341 N C 0.087 175.675 175.510 0.130 0.000 1.497 341 N CA -0.691 52.422 53.050 0.104 0.000 0.861 341 N CB 0.134 38.639 38.487 0.029 0.000 1.479 341 N HN -0.305 nan 8.380 nan 0.000 0.547 342 N N -0.916 117.791 118.700 0.011 0.000 2.461 342 N HA 0.003 4.743 4.740 0.000 0.000 0.188 342 N C -0.743 174.480 175.510 -0.477 0.000 1.134 342 N CA 0.382 53.385 53.050 -0.078 0.000 0.878 342 N CB -0.498 37.983 38.487 -0.009 0.000 0.972 342 N HN 0.538 nan 8.380 nan 0.000 0.456 343 S N -0.373 115.049 115.700 -0.464 0.000 3.587 343 S HA -0.133 4.337 4.470 0.000 0.000 0.337 343 S C 0.019 174.208 174.600 -0.686 0.000 1.119 343 S CA 0.146 57.913 58.200 -0.722 0.000 0.976 343 S CB -1.631 60.851 63.200 -1.196 0.000 0.922 343 S HN 0.432 nan 8.310 nan 0.000 0.503 344 I N 2.428 122.755 120.570 -0.405 0.000 2.671 344 I HA 0.099 4.269 4.170 0.000 0.000 0.285 344 I C 0.886 176.828 176.117 -0.292 0.000 1.148 344 I CA 0.620 61.748 61.300 -0.286 0.000 1.386 344 I CB -0.960 36.936 38.000 -0.172 0.000 1.406 344 I HN 0.417 nan 8.210 nan 0.000 0.540 345 I N 3.748 124.155 120.570 -0.272 0.000 2.982 345 I HA 0.711 4.882 4.170 0.000 0.000 0.312 345 I C 0.593 176.654 176.117 -0.094 0.000 1.041 345 I CA -0.711 60.459 61.300 -0.216 0.000 1.053 345 I CB 1.971 39.802 38.000 -0.282 0.000 1.248 345 I HN 0.528 nan 8.210 nan 0.000 0.471 346 T N -0.740 113.738 114.554 -0.126 0.000 2.897 346 T HA 0.371 4.722 4.350 0.000 0.000 0.278 346 T C 0.953 175.358 174.700 -0.491 0.000 0.981 346 T CA -0.575 61.392 62.100 -0.220 0.000 0.973 346 T CB 1.589 70.371 68.868 -0.143 0.000 1.092 346 T HN 0.840 nan 8.240 nan 0.000 0.543 347 R N 0.277 120.274 120.500 -0.838 0.000 2.113 347 R HA -0.184 4.156 4.340 0.000 0.000 0.244 347 R C 2.120 178.283 176.300 -0.228 0.000 1.142 347 R CA 1.853 57.406 56.100 -0.911 0.000 0.953 347 R CB -0.343 29.681 30.300 -0.460 0.000 0.860 347 R HN 0.581 nan 8.270 nan 0.000 0.438 348 K N 0.725 121.053 120.400 -0.121 0.000 2.097 348 K HA -0.100 4.220 4.320 0.000 0.000 0.205 348 K C 1.711 178.337 176.600 0.043 0.000 1.050 348 K CA 1.762 58.047 56.287 -0.004 0.000 0.938 348 K CB 0.032 32.528 32.500 -0.007 0.000 0.718 348 K HN 0.318 nan 8.250 nan 0.000 0.442 349 E N -0.867 119.348 120.200 0.025 0.000 2.051 349 E HA -0.178 4.172 4.350 0.000 0.000 0.192 349 E C 1.768 178.478 176.600 0.182 0.000 0.991 349 E CA 1.286 57.735 56.400 0.082 0.000 0.799 349 E CB -0.289 29.428 29.700 0.029 0.000 0.748 349 E HN 0.281 nan 8.360 nan 0.000 0.449 350 F N 2.139 122.121 119.950 0.054 0.000 2.043 350 F HA -0.338 4.189 4.527 0.000 0.000 0.297 350 F C 2.302 178.210 175.800 0.179 0.000 1.118 350 F CA 2.042 60.149 58.000 0.178 0.000 1.202 350 F CB -0.200 38.922 39.000 0.203 0.000 0.965 350 F HN -0.025 nan 8.300 nan 0.000 0.482 351 Q N -0.364 119.619 119.800 0.305 0.000 2.096 351 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 351 Q C 2.119 178.172 176.000 0.089 0.000 0.982 351 Q CA 1.743 57.658 55.803 0.187 0.000 0.850 351 Q CB -0.280 28.572 28.738 0.189 0.000 0.901 351 Q HN 0.434 nan 8.270 nan 0.000 0.422 352 E N -0.196 120.061 120.200 0.094 0.000 2.106 352 E HA -0.101 4.249 4.350 0.000 0.000 0.192 352 E C 2.098 178.752 176.600 0.090 0.000 0.984 352 E CA 1.134 57.584 56.400 0.083 0.000 0.806 352 E CB -0.451 29.300 29.700 0.084 0.000 0.750 352 E HN 0.480 nan 8.360 nan 0.000 0.458 353 G N 1.348 110.213 108.800 0.108 0.000 2.442 353 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 353 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 353 G C 1.716 176.733 174.900 0.195 0.000 1.141 353 G CA 0.566 45.766 45.100 0.167 0.000 0.763 353 G HN 0.200 nan 8.290 nan 0.000 0.554 354 L N -0.213 121.040 121.223 0.050 0.000 2.131 354 L HA -0.060 4.280 4.340 0.000 0.000 0.210 354 L C 2.946 179.977 176.870 0.268 0.000 1.092 354 L CA 1.084 56.036 54.840 0.188 0.000 0.759 354 L CB -0.317 41.753 42.059 0.018 0.000 0.903 354 L HN 0.178 nan 8.230 nan 0.000 0.435 355 K N -0.048 120.434 120.400 0.137 0.000 2.097 355 K HA -0.128 4.193 4.320 0.000 0.000 0.205 355 K C 2.102 178.725 176.600 0.038 0.000 1.050 355 K CA 0.985 57.326 56.287 0.089 0.000 0.938 355 K CB 0.021 32.548 32.500 0.045 0.000 0.718 355 K HN 0.167 nan 8.250 nan 0.000 0.442 356 I N 0.411 120.979 120.570 -0.003 0.000 2.127 356 I HA -0.247 3.923 4.170 0.000 0.000 0.241 356 I C 2.063 177.990 176.117 -0.318 0.000 1.075 356 I CA 1.657 62.843 61.300 -0.190 0.000 1.334 356 I CB -1.087 36.731 38.000 -0.303 0.000 1.040 356 I HN 0.024 nan 8.210 nan 0.000 0.405 357 F N -0.791 119.130 119.950 -0.047 0.000 2.615 357 F HA 0.011 4.538 4.527 0.000 0.000 0.297 357 F C 0.841 176.313 175.800 -0.546 0.000 1.124 357 F CA 0.483 58.310 58.000 -0.288 0.000 1.451 357 F CB -0.163 38.630 39.000 -0.345 0.000 1.103 357 F HN -0.129 nan 8.300 nan 0.000 0.569 358 F N 0.235 120.252 119.950 0.113 0.000 2.593 358 F HA 0.314 4.841 4.527 0.000 0.000 0.336 358 F C -1.803 174.021 175.800 0.040 0.000 1.491 358 F CA -1.930 56.131 58.000 0.101 0.000 1.114 358 F CB 0.297 39.368 39.000 0.118 0.000 1.468 358 F HN -0.240 nan 8.300 nan 0.000 0.579 359 P HA -0.043 nan 4.420 nan 0.000 0.217 359 P C 1.429 178.675 177.300 -0.090 0.000 1.151 359 P CA 1.163 64.228 63.100 -0.059 0.000 0.828 359 P CB 0.381 32.023 31.700 -0.096 0.000 0.788 360 G N -0.153 108.664 108.800 0.029 0.000 3.448 360 G HA2 0.287 4.247 3.960 0.000 0.000 0.261 360 G HA3 0.287 4.247 3.960 0.000 0.000 0.261 360 G C 0.008 174.954 174.900 0.075 0.000 1.173 360 G CA -0.034 45.091 45.100 0.041 0.000 0.835 360 G HN 0.120 nan 8.290 nan 0.000 0.534 361 V N 1.526 121.505 119.914 0.108 0.000 2.472 361 V HA 0.396 4.516 4.120 0.000 0.000 0.290 361 V C 0.873 177.015 176.094 0.080 0.000 1.037 361 V CA -0.869 61.504 62.300 0.121 0.000 0.908 361 V CB 1.530 33.503 31.823 0.249 0.000 0.985 361 V HN 0.456 nan 8.190 nan 0.000 0.454 362 S N 3.313 119.050 115.700 0.060 0.000 2.560 362 S HA 0.019 4.490 4.470 0.000 0.000 0.276 362 S C 1.081 175.743 174.600 0.104 0.000 1.350 362 S CA 0.107 58.356 58.200 0.082 0.000 1.024 362 S CB 0.635 63.899 63.200 0.106 0.000 0.864 362 S HN 0.806 nan 8.310 nan 0.000 0.536 363 E N 0.862 121.130 120.200 0.113 0.000 2.085 363 E HA -0.181 4.169 4.350 0.000 0.000 0.194 363 E C 1.549 178.244 176.600 0.157 0.000 0.994 363 E CA 1.407 57.879 56.400 0.120 0.000 0.801 363 E CB -0.242 29.525 29.700 0.111 0.000 0.743 363 E HN 0.874 nan 8.360 nan 0.000 0.453 364 F N 0.736 120.722 119.950 0.060 0.000 2.126 364 F HA -0.152 4.375 4.527 0.000 0.000 0.299 364 F C 2.121 177.997 175.800 0.126 0.000 1.096 364 F CA 1.988 60.037 58.000 0.080 0.000 1.255 364 F CB -0.559 38.477 39.000 0.060 0.000 0.997 364 F HN 0.033 nan 8.300 nan 0.000 0.479 365 G N 0.452 109.240 108.800 -0.021 0.000 2.476 365 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 365 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 365 G C 1.698 176.619 174.900 0.034 0.000 1.164 365 G CA 1.186 46.243 45.100 -0.071 0.000 0.768 365 G HN 0.376 nan 8.290 nan 0.000 0.560 366 K N 0.246 120.669 120.400 0.039 0.000 2.057 366 K HA -0.021 4.299 4.320 0.000 0.000 0.206 366 K C 2.471 179.105 176.600 0.058 0.000 1.050 366 K CA 1.168 57.474 56.287 0.032 0.000 0.935 366 K CB -0.148 32.388 32.500 0.060 0.000 0.715 366 K HN 0.383 nan 8.250 nan 0.000 0.439 367 E N 0.655 120.882 120.200 0.045 0.000 2.085 367 E HA -0.191 4.159 4.350 0.000 0.000 0.194 367 E C 2.167 178.807 176.600 0.066 0.000 0.994 367 E CA 1.566 58.006 56.400 0.067 0.000 0.801 367 E CB -0.074 29.661 29.700 0.059 0.000 0.743 367 E HN 0.306 nan 8.360 nan 0.000 0.453 368 S N 0.918 116.604 115.700 -0.025 0.000 2.382 368 S HA -0.166 4.304 4.470 0.000 0.000 0.228 368 S C 2.054 176.829 174.600 0.292 0.000 1.027 368 S CA 0.867 59.165 58.200 0.163 0.000 0.991 368 S CB -0.480 62.814 63.200 0.156 0.000 0.823 368 S HN 0.199 nan 8.310 nan 0.000 0.469 369 I N 1.201 121.877 120.570 0.176 0.000 2.179 369 I HA -0.119 4.051 4.170 0.000 0.000 0.242 369 I C 2.622 178.802 176.117 0.105 0.000 1.088 369 I CA 1.445 62.732 61.300 -0.022 0.000 1.357 369 I CB -0.476 37.467 38.000 -0.096 0.000 1.051 369 I HN 0.322 nan 8.210 nan 0.000 0.409 370 L N 0.281 121.627 121.223 0.204 0.000 2.046 370 L HA -0.258 4.082 4.340 0.000 0.000 0.208 370 L C 2.534 179.410 176.870 0.011 0.000 1.077 370 L CA 1.605 56.591 54.840 0.244 0.000 0.747 370 L CB -0.423 41.814 42.059 0.297 0.000 0.896 370 L HN 0.122 nan 8.230 nan 0.000 0.432 371 F N 0.152 120.020 119.950 -0.136 0.000 2.095 371 F HA -0.315 4.212 4.527 0.000 0.000 0.298 371 F C 2.253 177.765 175.800 -0.480 0.000 1.104 371 F CA 2.267 60.081 58.000 -0.310 0.000 1.232 371 F CB -0.252 38.544 39.000 -0.340 0.000 0.987 371 F HN 0.223 nan 8.300 nan 0.000 0.475 372 H N -2.682 116.183 119.070 -0.341 0.000 2.428 372 H HA -0.079 4.477 4.556 0.000 0.000 0.296 372 H C 1.119 176.020 175.328 -0.710 0.000 1.062 372 H CA 2.001 57.663 56.048 -0.643 0.000 1.350 372 H CB -0.252 28.887 29.762 -1.038 0.000 1.403 372 H HN 0.355 nan 8.280 nan 0.000 0.533 373 Y N -0.435 119.628 120.300 -0.395 0.000 2.458 373 Y HA 0.082 4.632 4.550 0.000 0.000 0.256 373 Y C 1.185 176.689 175.900 -0.660 0.000 1.159 373 Y CA 0.511 58.417 58.100 -0.323 0.000 1.261 373 Y CB 0.786 39.228 38.460 -0.029 0.000 1.119 373 Y HN 0.147 nan 8.280 nan 0.000 0.524 374 T N -4.000 110.033 114.554 -0.869 0.000 3.266 374 T HA 0.137 4.487 4.350 0.000 0.000 0.278 374 T C -0.344 173.275 174.700 -1.801 0.000 1.010 374 T CA -0.414 60.599 62.100 -1.812 0.000 0.909 374 T CB -0.244 67.907 68.868 -1.195 0.000 1.122 374 T HN -0.050 nan 8.240 nan 0.000 0.536 375 D N 1.660 121.365 120.400 -1.159 0.000 2.468 375 D HA 0.275 4.915 4.640 0.000 0.000 0.218 375 D C -0.614 175.378 176.300 -0.513 0.000 1.155 375 D CA -0.600 52.918 54.000 -0.804 0.000 0.924 375 D CB 0.082 40.495 40.800 -0.645 0.000 1.029 375 D HN 0.463 nan 8.370 nan 0.000 0.515 376 W N 3.322 124.487 121.300 -0.225 0.000 2.218 376 W HA 0.360 5.020 4.660 0.000 0.000 0.326 376 W C 0.295 176.733 176.519 -0.135 0.000 1.276 376 W CA -1.116 56.117 57.345 -0.187 0.000 1.210 376 W CB 0.737 30.079 29.460 -0.197 0.000 1.143 376 W HN 0.007 nan 8.180 nan 0.000 0.563 381 R N 2.783 123.143 120.500 -0.232 0.000 2.480 381 R HA 0.026 4.366 4.340 0.000 0.000 0.303 381 R C -1.815 174.328 176.300 -0.263 0.000 0.985 381 R CA -0.550 55.413 56.100 -0.230 0.000 1.051 381 R CB 0.333 30.479 30.300 -0.257 0.000 0.935 381 R HN 0.289 nan 8.270 nan 0.000 0.410 382 P HA -0.175 nan 4.420 nan 0.000 0.218 382 P C 0.565 177.773 177.300 -0.153 0.000 1.149 382 P CA 1.164 64.180 63.100 -0.140 0.000 0.817 382 P CB 0.222 31.864 31.700 -0.096 0.000 0.785 383 E N -1.304 118.800 120.200 -0.160 0.000 2.465 383 E HA 0.007 4.357 4.350 0.000 0.000 0.191 383 E C 1.016 177.511 176.600 -0.174 0.000 1.053 383 E CA 0.049 56.371 56.400 -0.130 0.000 0.869 383 E CB -0.941 28.718 29.700 -0.067 0.000 0.977 383 E HN 0.105 nan 8.360 nan 0.000 0.483 384 N N 1.519 119.979 118.700 -0.401 0.000 2.011 384 N HA -0.209 4.531 4.740 0.000 0.000 0.199 384 N C 1.409 176.592 175.510 -0.546 0.000 1.047 384 N CA 1.589 54.149 53.050 -0.815 0.000 0.863 384 N CB -0.692 36.689 38.487 -1.842 0.000 1.056 384 N HN 0.283 nan 8.380 nan 0.000 0.427 385 Y N 0.988 121.112 120.300 -0.293 0.000 2.224 385 Y HA -0.037 4.513 4.550 0.000 0.000 0.289 385 Y C 2.628 178.688 175.900 0.268 0.000 1.146 385 Y CA 1.132 59.261 58.100 0.047 0.000 1.182 385 Y CB -0.294 38.206 38.460 0.066 0.000 0.983 385 Y HN 0.080 nan 8.280 nan 0.000 0.524 386 R N 0.838 121.493 120.500 0.258 0.000 2.083 386 R HA -0.184 4.156 4.340 0.000 0.000 0.237 386 R C 1.895 178.408 176.300 0.355 0.000 1.137 386 R CA 1.983 58.238 56.100 0.258 0.000 0.951 386 R CB -0.176 30.091 30.300 -0.055 0.000 0.851 386 R HN 0.411 nan 8.270 nan 0.000 0.434 387 E N 0.012 120.357 120.200 0.243 0.000 2.110 387 E HA -0.178 4.172 4.350 0.000 0.000 0.193 387 E C 1.949 178.751 176.600 0.335 0.000 0.988 387 E CA 1.154 57.712 56.400 0.264 0.000 0.804 387 E CB -0.116 29.689 29.700 0.176 0.000 0.745 387 E HN 0.476 nan 8.360 nan 0.000 0.458 388 A N 1.518 124.579 122.820 0.401 0.000 1.898 388 A HA -0.137 4.183 4.320 0.000 0.000 0.216 388 A C 2.209 180.107 177.584 0.524 0.000 1.181 388 A CA 0.862 53.204 52.037 0.508 0.000 0.620 388 A CB -0.513 18.786 19.000 0.499 0.000 0.819 388 A HN 0.179 nan 8.150 nan 0.000 0.442 389 L N 0.161 121.774 121.223 0.649 0.000 2.046 389 L HA -0.052 4.288 4.340 0.000 0.000 0.208 389 L C 2.437 179.349 176.870 0.069 0.000 1.077 389 L CA 2.187 57.217 54.840 0.318 0.000 0.747 389 L CB -0.961 41.269 42.059 0.285 0.000 0.896 389 L HN 0.328 nan 8.230 nan 0.000 0.432 390 G N -1.381 107.516 108.800 0.161 0.000 2.418 390 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 390 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 390 G C 1.312 176.280 174.900 0.113 0.000 1.158 390 G CA 0.826 45.996 45.100 0.117 0.000 0.771 390 G HN 0.396 nan 8.290 nan 0.000 0.545 391 D N 0.215 120.724 120.400 0.182 0.000 2.117 391 D HA -0.073 4.567 4.640 0.000 0.000 0.198 391 D C 2.802 179.154 176.300 0.086 0.000 0.982 391 D CA 0.600 54.737 54.000 0.228 0.000 0.828 391 D CB -0.375 40.665 40.800 0.399 0.000 0.967 391 D HN 0.160 nan 8.370 nan 0.000 0.464 392 V N 1.020 120.817 119.914 -0.194 0.000 2.252 392 V HA -0.253 3.867 4.120 0.000 0.000 0.249 392 V C 2.706 178.712 176.094 -0.147 0.000 1.056 392 V CA 1.353 63.459 62.300 -0.324 0.000 1.022 392 V CB -0.523 31.136 31.823 -0.274 0.000 0.641 392 V HN 0.056 nan 8.190 nan 0.000 0.445 393 V N 0.468 120.270 119.914 -0.186 0.000 2.358 393 V HA -0.141 3.979 4.120 0.000 0.000 0.246 393 V C 2.550 178.573 176.094 -0.118 0.000 1.047 393 V CA 2.106 64.235 62.300 -0.285 0.000 1.035 393 V CB -1.299 30.176 31.823 -0.580 0.000 0.658 393 V HN 0.624 nan 8.190 nan 0.000 0.452 394 G N -0.345 108.474 108.800 0.031 0.000 2.394 394 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 394 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 394 G C 1.215 176.201 174.900 0.143 0.000 1.176 394 G CA 0.898 46.117 45.100 0.198 0.000 0.786 394 G HN 0.490 nan 8.290 nan 0.000 0.533 395 D N -0.369 120.083 120.400 0.086 0.000 2.104 395 D HA -0.140 4.501 4.640 0.000 0.000 0.194 395 D C 1.980 178.097 176.300 -0.305 0.000 0.994 395 D CA 0.980 55.013 54.000 0.054 0.000 0.830 395 D CB -0.436 40.577 40.800 0.355 0.000 0.959 395 D HN 0.341 nan 8.370 nan 0.000 0.452 396 Y N 1.700 121.456 120.300 -0.906 0.000 2.163 396 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 396 Y C 1.789 177.323 175.900 -0.610 0.000 1.136 396 Y CA 1.442 58.803 58.100 -1.232 0.000 1.147 396 Y CB -0.284 37.228 38.460 -1.579 0.000 0.987 396 Y HN -0.086 nan 8.280 nan 0.000 0.509 397 N N -1.317 117.006 118.700 -0.628 0.000 2.376 397 N HA -0.033 4.707 4.740 0.000 0.000 0.177 397 N C 0.984 176.009 175.510 -0.807 0.000 1.024 397 N CA 1.317 53.878 53.050 -0.816 0.000 0.893 397 N CB 0.017 37.973 38.487 -0.886 0.000 0.980 397 N HN 0.383 nan 8.380 nan 0.000 0.439 398 F N -0.294 119.617 119.950 -0.066 0.000 2.421 398 F HA 0.348 4.875 4.527 0.000 0.000 0.270 398 F C 2.027 177.851 175.800 0.040 0.000 0.894 398 F CA -0.365 57.665 58.000 0.049 0.000 1.128 398 F CB 0.103 39.172 39.000 0.115 0.000 1.011 398 F HN -0.202 nan 8.300 nan 0.000 0.788 399 I N -0.190 120.532 120.570 0.253 0.000 2.206 399 I HA -0.243 3.928 4.170 0.000 0.000 0.239 399 I C 2.096 178.302 176.117 0.148 0.000 1.078 399 I CA 1.139 62.583 61.300 0.239 0.000 1.367 399 I CB -0.437 37.716 38.000 0.254 0.000 1.078 399 I HN 0.273 nan 8.210 nan 0.000 0.413 400 c N 1.155 119.816 118.600 0.102 0.000 2.429 400 c HA -0.069 4.501 4.570 0.000 0.000 0.277 400 c C 0.245 174.362 174.090 0.045 0.000 1.262 400 c CA 0.820 57.211 56.329 0.103 0.000 1.733 400 c CB -2.071 40.556 42.510 0.194 0.000 2.010 400 c HN 0.372 nan 8.230 nan 0.000 0.483 401 P HA -0.067 nan 4.420 nan 0.000 0.216 401 P C 1.603 178.885 177.300 -0.030 0.000 1.153 401 P CA 2.397 65.437 63.100 -0.100 0.000 0.848 401 P CB -0.196 31.339 31.700 -0.275 0.000 0.787 402 A N -0.630 122.215 122.820 0.042 0.000 1.902 402 A HA -0.155 4.165 4.320 0.000 0.000 0.217 402 A C 2.219 179.941 177.584 0.230 0.000 1.181 402 A CA 1.420 53.540 52.037 0.138 0.000 0.623 402 A CB -1.661 17.466 19.000 0.212 0.000 0.818 402 A HN 0.113 nan 8.150 nan 0.000 0.443 403 L N -1.054 120.235 121.223 0.109 0.000 2.056 403 L HA -0.172 4.168 4.340 0.000 0.000 0.207 403 L C 2.642 179.503 176.870 -0.015 0.000 1.078 403 L CA 1.704 56.471 54.840 -0.121 0.000 0.749 403 L CB -0.371 41.577 42.059 -0.185 0.000 0.901 403 L HN 0.469 nan 8.230 nan 0.000 0.433 404 E N 0.190 120.417 120.200 0.045 0.000 2.072 404 E HA -0.260 4.090 4.350 0.000 0.000 0.191 404 E C 1.989 178.623 176.600 0.058 0.000 0.985 404 E CA 1.219 57.655 56.400 0.060 0.000 0.801 404 E CB -0.298 29.434 29.700 0.053 0.000 0.750 404 E HN 0.323 nan 8.360 nan 0.000 0.452 405 F N 0.858 120.752 119.950 -0.094 0.000 2.091 405 F HA -0.250 4.277 4.527 0.000 0.000 0.299 405 F C 2.115 177.900 175.800 -0.025 0.000 1.103 405 F CA 2.222 60.156 58.000 -0.112 0.000 1.228 405 F CB -0.751 38.118 39.000 -0.218 0.000 0.984 405 F HN 0.020 nan 8.300 nan 0.000 0.477 406 T N 0.611 115.169 114.554 0.006 0.000 2.708 406 T HA -0.192 4.158 4.350 0.000 0.000 0.266 406 T C 1.890 176.563 174.700 -0.046 0.000 1.037 406 T CA 1.779 63.796 62.100 -0.139 0.000 1.146 406 T CB -0.257 68.396 68.868 -0.358 0.000 0.865 406 T HN 0.254 nan 8.240 nan 0.000 0.435 407 K N 1.119 121.574 120.400 0.092 0.000 1.991 407 K HA -0.089 4.231 4.320 0.000 0.000 0.212 407 K C 2.460 179.153 176.600 0.155 0.000 1.049 407 K CA 1.334 57.785 56.287 0.273 0.000 0.932 407 K CB -0.125 32.508 32.500 0.223 0.000 0.717 407 K HN 0.259 nan 8.250 nan 0.000 0.441 408 K N -0.062 120.383 120.400 0.075 0.000 2.097 408 K HA -0.145 4.176 4.320 0.000 0.000 0.206 408 K C 2.058 178.754 176.600 0.161 0.000 1.049 408 K CA 1.282 57.636 56.287 0.112 0.000 0.933 408 K CB -0.190 32.365 32.500 0.091 0.000 0.717 408 K HN 0.083 nan 8.250 nan 0.000 0.442 409 F N 1.800 121.602 119.950 -0.247 0.000 2.128 409 F HA -0.209 4.318 4.527 0.000 0.000 0.295 409 F C 2.539 178.398 175.800 0.099 0.000 1.100 409 F CA 1.659 59.466 58.000 -0.322 0.000 1.260 409 F CB -0.187 38.340 39.000 -0.788 0.000 1.009 409 F HN -0.003 nan 8.300 nan 0.000 0.476 410 S N -0.689 115.182 115.700 0.286 0.000 2.447 410 S HA -0.173 4.297 4.470 0.000 0.000 0.233 410 S C 1.650 176.340 174.600 0.149 0.000 1.006 410 S CA 1.176 59.531 58.200 0.258 0.000 0.957 410 S CB -0.705 62.669 63.200 0.290 0.000 0.773 410 S HN 0.583 nan 8.310 nan 0.000 0.507 411 E N -0.148 120.120 120.200 0.114 0.000 2.409 411 E HA -0.046 4.304 4.350 0.000 0.000 0.198 411 E C 0.313 176.746 176.600 -0.278 0.000 1.024 411 E CA 0.767 57.117 56.400 -0.084 0.000 0.861 411 E CB -0.117 29.501 29.700 -0.138 0.000 0.788 411 E HN 0.802 nan 8.360 nan 0.000 0.521 412 W N -0.304 120.995 121.300 -0.002 0.000 3.388 412 W HA 0.265 4.925 4.660 0.000 0.000 0.324 412 W C 1.293 177.773 176.519 -0.066 0.000 1.250 412 W CA 0.489 57.797 57.345 -0.063 0.000 1.809 412 W CB 0.764 30.141 29.460 -0.138 0.000 1.083 412 W HN 0.117 nan 8.180 nan 0.000 0.685 413 G N -0.210 108.641 108.800 0.084 0.000 2.238 413 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 413 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 413 G C 0.249 175.201 174.900 0.087 0.000 0.996 413 G CA -0.554 44.582 45.100 0.060 0.000 0.632 413 G HN 0.252 nan 8.290 nan 0.000 0.503 414 N N 1.401 120.181 118.700 0.133 0.000 2.524 414 N HA 0.310 5.050 4.740 0.000 0.000 0.283 414 N C -0.704 174.909 175.510 0.171 0.000 1.142 414 N CA -0.622 52.538 53.050 0.182 0.000 0.984 414 N CB 0.564 39.232 38.487 0.302 0.000 1.155 414 N HN 0.100 nan 8.380 nan 0.000 0.467 415 N N 0.562 119.340 118.700 0.129 0.000 2.492 415 N HA 0.236 4.976 4.740 0.000 0.000 0.262 415 N C -0.617 174.865 175.510 -0.047 0.000 1.202 415 N CA 0.159 53.200 53.050 -0.015 0.000 0.926 415 N CB 0.767 39.261 38.487 0.012 0.000 1.078 415 N HN 0.626 nan 8.380 nan 0.000 0.454 416 A N 1.861 124.495 122.820 -0.310 0.000 2.449 416 A HA 0.769 5.089 4.320 0.000 0.000 0.302 416 A C -1.449 175.791 177.584 -0.573 0.000 1.048 416 A CA -0.631 51.281 52.037 -0.208 0.000 0.708 416 A CB 0.837 19.855 19.000 0.031 0.000 1.274 416 A HN 0.472 nan 8.150 nan 0.000 0.410 417 F N 0.786 120.688 119.950 -0.080 0.000 2.518 417 F HA 0.629 5.156 4.527 0.000 0.000 0.323 417 F C -0.638 175.249 175.800 0.144 0.000 1.129 417 F CA -0.466 57.436 58.000 -0.163 0.000 0.920 417 F CB 2.034 40.418 39.000 -1.026 0.000 1.160 417 F HN 0.541 nan 8.300 nan 0.000 0.440 418 F N 4.559 124.894 119.950 0.641 0.000 2.482 418 F HA 0.592 5.119 4.527 0.000 0.000 0.331 418 F C -0.950 175.335 175.800 0.808 0.000 1.115 418 F CA -1.237 57.052 58.000 0.483 0.000 0.955 418 F CB 1.013 40.112 39.000 0.166 0.000 1.136 418 F HN 0.442 nan 8.300 nan 0.000 0.452 419 Y N 3.779 124.271 120.300 0.320 0.000 2.549 419 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 419 Y C -2.064 174.088 175.900 0.419 0.000 1.053 419 Y CA -1.771 56.549 58.100 0.367 0.000 1.105 419 Y CB 1.000 39.608 38.460 0.245 0.000 1.258 419 Y HN 0.557 nan 8.280 nan 0.000 0.478 420 Y N 3.781 124.408 120.300 0.546 0.000 2.376 420 Y HA 0.411 4.961 4.550 0.000 0.000 0.326 420 Y C -1.822 174.370 175.900 0.486 0.000 0.970 420 Y CA -2.562 55.806 58.100 0.447 0.000 1.248 420 Y CB 0.725 39.449 38.460 0.441 0.000 1.117 420 Y HN 0.738 nan 8.280 nan 0.000 0.476 421 F N 6.794 126.841 119.950 0.162 0.000 2.421 421 F HA 0.306 4.833 4.527 0.000 0.000 0.358 421 F C 0.455 176.120 175.800 -0.225 0.000 1.115 421 F CA -0.141 57.874 58.000 0.025 0.000 1.160 421 F CB 0.712 39.783 39.000 0.118 0.000 1.123 421 F HN 0.662 nan 8.300 nan 0.000 0.508 422 E N 3.138 122.951 120.200 -0.645 0.000 2.812 422 E HA 0.079 4.429 4.350 0.000 0.000 0.211 422 E C -0.816 175.468 176.600 -0.528 0.000 0.986 422 E CA -0.447 55.649 56.400 -0.507 0.000 1.119 422 E CB -0.093 29.434 29.700 -0.288 0.000 1.046 422 E HN 0.601 nan 8.360 nan 0.000 0.474 423 H N 1.825 120.238 119.070 -1.095 0.000 2.552 423 H HA 0.295 4.851 4.556 0.000 0.000 0.311 423 H C -0.606 174.455 175.328 -0.445 0.000 1.071 423 H CA -0.670 54.917 56.048 -0.768 0.000 1.307 423 H CB 0.885 30.094 29.762 -0.922 0.000 1.416 423 H HN 0.016 nan 8.280 nan 0.000 0.464 424 R N 4.267 124.299 120.500 -0.781 0.000 2.267 424 R HA 0.155 4.495 4.340 0.000 0.000 0.319 424 R C -0.278 175.678 176.300 -0.574 0.000 1.067 424 R CA -0.279 55.526 56.100 -0.492 0.000 0.936 424 R CB 0.394 30.523 30.300 -0.285 0.000 1.006 424 R HN 0.685 nan 8.270 nan 0.000 0.452 425 S N 2.286 117.945 115.700 -0.068 0.000 2.626 425 S HA -0.084 4.386 4.470 0.000 0.000 0.303 425 S C 1.419 176.082 174.600 0.106 0.000 1.256 425 S CA 0.331 58.689 58.200 0.263 0.000 1.069 425 S CB 0.497 63.953 63.200 0.425 0.000 0.807 425 S HN 0.800 nan 8.310 nan 0.000 0.500 426 S N 4.470 120.285 115.700 0.190 0.000 2.442 426 S HA -0.070 4.400 4.470 0.000 0.000 0.236 426 S C 1.160 175.761 174.600 0.001 0.000 1.007 426 S CA 0.840 59.089 58.200 0.082 0.000 0.965 426 S CB -0.232 63.039 63.200 0.120 0.000 0.773 426 S HN 0.828 nan 8.310 nan 0.000 0.504 427 K N 0.633 121.018 120.400 -0.025 0.000 2.374 427 K HA 0.326 4.646 4.320 0.000 0.000 0.196 427 K C 0.182 176.743 176.600 -0.066 0.000 1.023 427 K CA -0.299 55.922 56.287 -0.110 0.000 1.103 427 K CB 0.032 32.364 32.500 -0.280 0.000 0.848 427 K HN 0.324 nan 8.250 nan 0.000 0.528 428 L N 3.893 125.095 121.223 -0.035 0.000 2.628 428 L HA -0.009 4.331 4.340 0.000 0.000 0.274 428 L C -1.394 175.432 176.870 -0.074 0.000 1.209 428 L CA -0.327 54.466 54.840 -0.078 0.000 0.930 428 L CB 0.708 42.701 42.059 -0.109 0.000 1.183 428 L HN 0.041 nan 8.230 nan 0.000 0.492 429 P HA -0.051 nan 4.420 nan 0.000 0.231 429 P C -0.200 177.096 177.300 -0.006 0.000 1.168 429 P CA 0.459 63.483 63.100 -0.128 0.000 0.779 429 P CB 0.166 31.639 31.700 -0.378 0.000 0.844 430 W N 2.500 123.799 121.300 -0.002 0.000 2.161 430 W HA 0.273 4.933 4.660 0.000 0.000 0.344 430 W C -1.577 174.829 176.519 -0.187 0.000 1.262 430 W CA -1.978 55.331 57.345 -0.060 0.000 1.270 430 W CB -0.673 28.663 29.460 -0.207 0.000 1.126 430 W HN -0.132 nan 8.180 nan 0.000 0.598 431 P HA -0.035 nan 4.420 nan 0.000 0.272 431 P C 0.409 177.605 177.300 -0.174 0.000 1.240 431 P CA 0.143 63.176 63.100 -0.111 0.000 0.791 431 P CB 0.893 32.514 31.700 -0.132 0.000 0.978 432 E N 0.807 120.980 120.200 -0.044 0.000 2.153 432 E HA -0.139 4.211 4.350 0.000 0.000 0.194 432 E C 1.807 178.434 176.600 0.045 0.000 0.988 432 E CA 1.333 57.732 56.400 -0.003 0.000 0.811 432 E CB -0.262 29.468 29.700 0.049 0.000 0.746 432 E HN 0.689 nan 8.360 nan 0.000 0.466 433 W N -0.026 121.307 121.300 0.056 0.000 2.392 433 W HA -0.091 4.569 4.660 0.000 0.000 0.279 433 W C 1.429 177.993 176.519 0.075 0.000 1.225 433 W CA 0.391 57.778 57.345 0.069 0.000 1.233 433 W CB -0.736 28.776 29.460 0.087 0.000 1.122 433 W HN -0.049 nan 8.180 nan 0.000 0.561 434 M N 1.412 120.710 119.600 -0.503 0.000 2.557 434 M HA 0.128 4.608 4.480 0.000 0.000 0.259 434 M C 1.779 177.970 176.300 -0.182 0.000 1.086 434 M CA 1.414 56.403 55.300 -0.517 0.000 1.096 434 M CB -0.910 31.189 32.600 -0.835 0.000 1.424 434 M HN 0.161 nan 8.290 nan 0.000 0.488 435 G N 0.899 109.640 108.800 -0.097 0.000 2.611 435 G HA2 -0.295 3.665 3.960 0.000 0.000 0.301 435 G HA3 -0.295 3.665 3.960 0.000 0.000 0.301 435 G C -0.100 174.753 174.900 -0.079 0.000 1.233 435 G CA -0.115 44.957 45.100 -0.047 0.000 0.993 435 G HN 0.247 nan 8.290 nan 0.000 0.553 436 V N 1.969 121.856 119.914 -0.045 0.000 2.313 436 V HA 0.422 4.543 4.120 0.000 0.000 0.252 436 V C 1.047 177.171 176.094 0.049 0.000 1.112 436 V CA 0.376 62.666 62.300 -0.015 0.000 0.984 436 V CB 0.256 32.045 31.823 -0.055 0.000 1.157 436 V HN 0.503 nan 8.190 nan 0.000 0.493 437 M N 2.346 121.976 119.600 0.049 0.000 2.247 437 M HA 0.328 4.808 4.480 0.000 0.000 0.326 437 M C 0.524 176.912 176.300 0.146 0.000 1.134 437 M CA -0.564 54.761 55.300 0.041 0.000 1.136 437 M CB 0.451 33.004 32.600 -0.079 0.000 1.454 437 M HN 0.644 nan 8.290 nan 0.000 0.467 438 H N 0.287 119.302 119.070 -0.092 0.000 3.094 438 H HA 0.168 4.724 4.556 0.000 0.000 0.320 438 H C 1.009 176.227 175.328 -0.184 0.000 1.000 438 H CA 2.067 57.986 56.048 -0.215 0.000 1.413 438 H CB 0.230 29.746 29.762 -0.410 0.000 1.405 438 H HN 0.748 nan 8.280 nan 0.000 0.586 439 G N 3.281 111.663 108.800 -0.696 0.000 2.234 439 G HA2 -0.320 3.640 3.960 0.000 0.000 0.235 439 G HA3 -0.320 3.640 3.960 0.000 0.000 0.235 439 G C 0.569 175.280 174.900 -0.316 0.000 0.997 439 G CA 0.417 45.145 45.100 -0.620 0.000 0.623 439 G HN 0.650 nan 8.290 nan 0.000 0.514 440 Y N 1.468 121.797 120.300 0.047 0.000 2.493 440 Y HA 0.264 4.814 4.550 0.000 0.000 0.275 440 Y C 2.271 178.230 175.900 0.099 0.000 1.183 440 Y CA 0.769 58.980 58.100 0.186 0.000 1.258 440 Y CB 0.492 39.094 38.460 0.236 0.000 1.108 440 Y HN 0.460 nan 8.280 nan 0.000 0.521 441 E N 0.399 120.466 120.200 -0.222 0.000 2.318 441 E HA -0.072 4.278 4.350 0.000 0.000 0.193 441 E C 1.609 178.070 176.600 -0.231 0.000 0.998 441 E CA 0.733 56.657 56.400 -0.794 0.000 0.859 441 E CB -0.346 28.549 29.700 -1.342 0.000 0.812 441 E HN 0.543 nan 8.360 nan 0.000 0.492 442 I N 2.689 123.231 120.570 -0.045 0.000 2.163 442 I HA -0.304 3.866 4.170 0.000 0.000 0.243 442 I C 2.716 178.879 176.117 0.075 0.000 1.085 442 I CA 2.129 63.477 61.300 0.080 0.000 1.347 442 I CB -0.495 37.624 38.000 0.199 0.000 1.044 442 I HN 0.232 nan 8.210 nan 0.000 0.408 443 E N 0.987 121.205 120.200 0.029 0.000 2.209 443 E HA -0.235 4.116 4.350 0.000 0.000 0.196 443 E C 2.040 178.486 176.600 -0.256 0.000 0.993 443 E CA 1.438 57.772 56.400 -0.109 0.000 0.819 443 E CB -0.501 29.137 29.700 -0.104 0.000 0.745 443 E HN 0.423 nan 8.360 nan 0.000 0.477 444 F N 1.268 121.109 119.950 -0.182 0.000 2.206 444 F HA -0.058 4.469 4.527 0.000 0.000 0.298 444 F C 2.418 178.011 175.800 -0.345 0.000 1.090 444 F CA 0.664 58.513 58.000 -0.252 0.000 1.323 444 F CB -0.304 38.599 39.000 -0.162 0.000 1.028 444 F HN -0.131 nan 8.300 nan 0.000 0.492 445 V N -0.917 118.849 119.914 -0.247 0.000 2.343 445 V HA -0.288 3.832 4.120 0.000 0.000 0.247 445 V C 1.916 177.790 176.094 -0.368 0.000 1.051 445 V CA 1.693 63.693 62.300 -0.500 0.000 1.036 445 V CB -0.701 30.808 31.823 -0.522 0.000 0.654 445 V HN 0.208 nan 8.190 nan 0.000 0.451 446 F N 0.403 120.206 119.950 -0.246 0.000 2.780 446 F HA 0.352 4.879 4.527 0.000 0.000 0.299 446 F C 1.843 177.551 175.800 -0.154 0.000 1.146 446 F CA 0.878 58.769 58.000 -0.183 0.000 1.428 446 F CB -0.104 38.756 39.000 -0.235 0.000 1.115 446 F HN 0.291 nan 8.300 nan 0.000 0.583 447 G N -0.030 108.674 108.800 -0.159 0.000 2.132 447 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 447 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 447 G C 0.934 175.481 174.900 -0.587 0.000 1.000 447 G CA 0.275 45.214 45.100 -0.269 0.000 0.693 447 G HN 0.279 nan 8.290 nan 0.000 0.515 448 L N 0.520 121.356 121.223 -0.645 0.000 2.042 448 L HA 0.049 4.389 4.340 0.000 0.000 0.210 448 L C 0.347 176.741 176.870 -0.795 0.000 1.076 448 L CA 2.779 57.145 54.840 -0.791 0.000 0.749 448 L CB -0.961 40.810 42.059 -0.480 0.000 0.893 448 L HN 0.218 nan 8.230 nan 0.000 0.432 449 P HA -0.108 nan 4.420 nan 0.000 0.231 449 P C 1.714 178.722 177.300 -0.487 0.000 1.158 449 P CA 0.962 63.430 63.100 -1.054 0.000 0.763 449 P CB -0.028 30.892 31.700 -1.300 0.000 0.805 450 L N -0.975 119.989 121.223 -0.431 0.000 2.362 450 L HA -0.064 4.276 4.340 0.000 0.000 0.219 450 L C 1.202 177.905 176.870 -0.279 0.000 1.134 450 L CA 0.649 55.290 54.840 -0.332 0.000 0.807 450 L CB -0.712 41.202 42.059 -0.242 0.000 0.927 450 L HN 0.013 nan 8.230 nan 0.000 0.447 451 E N 0.288 120.413 120.200 -0.124 0.000 2.052 451 E HA 0.045 4.395 4.350 0.000 0.000 0.283 451 E C 0.949 177.574 176.600 0.041 0.000 1.071 451 E CA -0.184 56.279 56.400 0.105 0.000 0.851 451 E CB 0.782 30.537 29.700 0.092 0.000 1.066 451 E HN -0.101 nan 8.360 nan 0.000 0.396 452 R N 3.175 123.687 120.500 0.021 0.000 2.120 452 R HA -0.022 4.318 4.340 0.000 0.000 0.234 452 R C 1.400 177.724 176.300 0.040 0.000 1.123 452 R CA 0.998 57.105 56.100 0.012 0.000 0.975 452 R CB -0.166 30.125 30.300 -0.015 0.000 0.866 452 R HN 0.464 nan 8.270 nan 0.000 0.446 453 R N 0.327 120.866 120.500 0.064 0.000 2.152 453 R HA -0.084 4.256 4.340 0.000 0.000 0.232 453 R C 1.072 177.390 176.300 0.030 0.000 1.117 453 R CA 1.092 57.221 56.100 0.047 0.000 0.981 453 R CB -0.697 29.639 30.300 0.061 0.000 0.870 453 R HN 0.203 nan 8.270 nan 0.000 0.451 454 D N 1.454 121.889 120.400 0.059 0.000 2.378 454 D HA -0.077 4.563 4.640 0.000 0.000 0.227 454 D C 0.363 176.620 176.300 -0.072 0.000 1.012 454 D CA 0.299 54.318 54.000 0.032 0.000 0.905 454 D CB 0.047 40.937 40.800 0.150 0.000 0.895 454 D HN 0.202 nan 8.370 nan 0.000 0.532 455 Q N -1.782 117.999 119.800 -0.032 0.000 2.481 455 Q HA -0.293 4.047 4.340 0.000 0.000 0.272 455 Q C -0.979 174.958 176.000 -0.105 0.000 1.157 455 Q CA 0.728 56.490 55.803 -0.069 0.000 0.935 455 Q CB -3.113 25.568 28.738 -0.095 0.000 1.338 455 Q HN 0.427 nan 8.270 nan 0.000 0.494 456 Y N 1.639 121.913 120.300 -0.044 0.000 2.314 456 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 456 Y C 1.937 177.830 175.900 -0.011 0.000 1.266 456 Y CA 0.585 58.670 58.100 -0.024 0.000 1.391 456 Y CB 0.621 39.036 38.460 -0.076 0.000 1.306 456 Y HN 0.279 nan 8.280 nan 0.000 0.558 457 T N -1.596 113.074 114.554 0.193 0.000 2.802 457 T HA 0.068 4.419 4.350 0.000 0.000 0.305 457 T C 1.104 175.848 174.700 0.073 0.000 1.053 457 T CA -0.686 61.480 62.100 0.109 0.000 1.058 457 T CB 0.877 69.809 68.868 0.106 0.000 0.988 457 T HN 0.694 nan 8.240 nan 0.000 0.539 458 K N 1.128 121.548 120.400 0.032 0.000 2.097 458 K HA 0.027 4.347 4.320 0.000 0.000 0.206 458 K C 2.412 179.007 176.600 -0.008 0.000 1.049 458 K CA 1.578 57.866 56.287 0.001 0.000 0.933 458 K CB -1.047 31.449 32.500 -0.006 0.000 0.717 458 K HN 0.759 nan 8.250 nan 0.000 0.442 459 A N 0.653 123.473 122.820 0.000 0.000 1.972 459 A HA -0.170 4.150 4.320 0.000 0.000 0.219 459 A C 1.866 179.421 177.584 -0.049 0.000 1.169 459 A CA 1.759 53.778 52.037 -0.030 0.000 0.635 459 A CB -0.437 18.546 19.000 -0.029 0.000 0.810 459 A HN 0.506 nan 8.150 nan 0.000 0.446 460 E N -0.722 119.486 120.200 0.013 0.000 2.107 460 E HA -0.162 4.188 4.350 0.000 0.000 0.191 460 E C 2.030 178.627 176.600 -0.005 0.000 0.982 460 E CA 0.864 57.318 56.400 0.090 0.000 0.809 460 E CB -0.129 29.732 29.700 0.269 0.000 0.756 460 E HN 0.801 nan 8.360 nan 0.000 0.459 461 E N 0.969 121.128 120.200 -0.070 0.000 2.049 461 E HA -0.231 4.119 4.350 0.000 0.000 0.198 461 E C 2.075 178.617 176.600 -0.098 0.000 1.007 461 E CA 1.173 57.495 56.400 -0.130 0.000 0.809 461 E CB 0.062 29.691 29.700 -0.117 0.000 0.749 461 E HN 0.122 nan 8.360 nan 0.000 0.450 462 I N 1.141 121.671 120.570 -0.067 0.000 2.163 462 I HA -0.257 3.913 4.170 0.000 0.000 0.243 462 I C 2.691 178.780 176.117 -0.047 0.000 1.085 462 I CA 0.818 62.084 61.300 -0.057 0.000 1.347 462 I CB -1.369 36.602 38.000 -0.048 0.000 1.044 462 I HN 0.302 nan 8.210 nan 0.000 0.408 463 L N 0.661 121.857 121.223 -0.046 0.000 2.012 463 L HA -0.208 4.132 4.340 0.000 0.000 0.210 463 L C 2.792 179.677 176.870 0.025 0.000 1.073 463 L CA 2.200 57.016 54.840 -0.041 0.000 0.748 463 L CB -0.888 41.096 42.059 -0.124 0.000 0.891 463 L HN 0.195 nan 8.230 nan 0.000 0.431 464 S N -0.993 114.755 115.700 0.080 0.000 2.368 464 S HA -0.237 4.233 4.470 0.000 0.000 0.224 464 S C 2.261 176.816 174.600 -0.076 0.000 1.029 464 S CA 1.288 59.497 58.200 0.015 0.000 0.988 464 S CB -0.370 62.720 63.200 -0.183 0.000 0.838 464 S HN 0.517 nan 8.310 nan 0.000 0.462 465 R N 1.249 121.702 120.500 -0.078 0.000 2.091 465 R HA 0.011 4.352 4.340 0.000 0.000 0.238 465 R C 2.568 178.853 176.300 -0.025 0.000 1.136 465 R CA 2.106 58.168 56.100 -0.063 0.000 0.959 465 R CB -1.227 29.032 30.300 -0.068 0.000 0.856 465 R HN 0.419 nan 8.270 nan 0.000 0.437 466 S N -0.568 115.124 115.700 -0.013 0.000 2.355 466 S HA -0.046 4.424 4.470 0.000 0.000 0.222 466 S C 1.915 176.545 174.600 0.050 0.000 1.031 466 S CA 1.367 59.581 58.200 0.024 0.000 0.993 466 S CB -0.240 62.971 63.200 0.018 0.000 0.859 466 S HN 0.392 nan 8.310 nan 0.000 0.453 467 I N 0.934 121.492 120.570 -0.020 0.000 2.226 467 I HA -0.131 4.039 4.170 0.000 0.000 0.245 467 I C 2.316 178.384 176.117 -0.081 0.000 1.100 467 I CA 0.900 62.132 61.300 -0.112 0.000 1.374 467 I CB -0.406 37.354 38.000 -0.399 0.000 1.057 467 I HN 0.186 nan 8.210 nan 0.000 0.413 468 V N 1.167 121.014 119.914 -0.112 0.000 2.287 468 V HA -0.337 3.783 4.120 0.000 0.000 0.248 468 V C 2.559 178.687 176.094 0.056 0.000 1.053 468 V CA 2.230 64.490 62.300 -0.068 0.000 1.027 468 V CB -0.630 31.149 31.823 -0.073 0.000 0.646 468 V HN 0.391 nan 8.190 nan 0.000 0.447 469 K N 0.503 120.947 120.400 0.073 0.000 2.057 469 K HA -0.148 4.172 4.320 0.000 0.000 0.207 469 K C 2.207 178.911 176.600 0.173 0.000 1.049 469 K CA 1.587 57.937 56.287 0.105 0.000 0.931 469 K CB -0.390 32.164 32.500 0.089 0.000 0.714 469 K HN 0.339 nan 8.250 nan 0.000 0.440 470 R N -0.965 119.689 120.500 0.256 0.000 2.081 470 R HA -0.109 4.231 4.340 0.000 0.000 0.235 470 R C 2.368 178.878 176.300 0.349 0.000 1.131 470 R CA 1.746 58.053 56.100 0.344 0.000 0.960 470 R CB -0.433 30.191 30.300 0.539 0.000 0.856 470 R HN 0.410 nan 8.270 nan 0.000 0.436 471 W N 0.285 121.594 121.300 0.014 0.000 2.381 471 W HA -0.124 4.536 4.660 0.000 0.000 0.301 471 W C 2.354 178.842 176.519 -0.052 0.000 1.205 471 W CA 0.710 58.035 57.345 -0.034 0.000 1.285 471 W CB -0.094 29.297 29.460 -0.116 0.000 1.133 471 W HN 0.237 nan 8.180 nan 0.000 0.521 472 A N 0.716 123.619 122.820 0.139 0.000 1.873 472 A HA -0.218 4.102 4.320 0.000 0.000 0.215 472 A C 1.699 179.232 177.584 -0.084 0.000 1.186 472 A CA 1.791 53.824 52.037 -0.007 0.000 0.616 472 A CB -1.069 17.929 19.000 -0.003 0.000 0.823 472 A HN 0.209 nan 8.150 nan 0.000 0.442 473 N N -0.864 117.840 118.700 0.005 0.000 2.149 473 N HA -0.151 4.589 4.740 0.000 0.000 0.188 473 N C 1.349 176.830 175.510 -0.048 0.000 1.019 473 N CA 1.445 54.503 53.050 0.013 0.000 0.857 473 N CB -0.623 37.981 38.487 0.194 0.000 0.997 473 N HN 0.534 nan 8.380 nan 0.000 0.426 474 F N 1.559 121.400 119.950 -0.182 0.000 2.102 474 F HA -0.107 4.420 4.527 0.000 0.000 0.298 474 F C 2.176 177.846 175.800 -0.216 0.000 1.105 474 F CA 1.428 59.272 58.000 -0.260 0.000 1.239 474 F CB -0.585 38.182 39.000 -0.389 0.000 0.991 474 F HN 0.042 nan 8.300 nan 0.000 0.474 475 A N 0.429 123.126 122.820 -0.204 0.000 1.865 475 A HA -0.231 4.089 4.320 0.000 0.000 0.217 475 A C 2.236 179.600 177.584 -0.367 0.000 1.191 475 A CA 2.167 54.036 52.037 -0.280 0.000 0.623 475 A CB -0.723 18.174 19.000 -0.172 0.000 0.826 475 A HN 0.499 nan 8.150 nan 0.000 0.444 476 K N -2.081 118.028 120.400 -0.486 0.000 2.103 476 K HA -0.044 4.277 4.320 0.000 0.000 0.204 476 K C 1.077 177.311 176.600 -0.610 0.000 1.052 476 K CA 1.640 57.509 56.287 -0.696 0.000 0.945 476 K CB -0.166 31.575 32.500 -1.266 0.000 0.722 476 K HN 0.750 nan 8.250 nan 0.000 0.443 477 Y N -1.545 118.666 120.300 -0.148 0.000 2.499 477 Y HA 0.252 4.802 4.550 0.000 0.000 0.253 477 Y C 1.061 176.856 175.900 -0.176 0.000 1.105 477 Y CA -0.266 57.758 58.100 -0.126 0.000 1.240 477 Y CB 1.635 40.052 38.460 -0.072 0.000 1.289 477 Y HN 0.152 nan 8.280 nan 0.000 0.534 478 G N 1.615 110.261 108.800 -0.256 0.000 2.136 478 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 478 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 478 G C -0.427 174.399 174.900 -0.124 0.000 0.989 478 G CA 0.234 45.109 45.100 -0.375 0.000 0.682 478 G HN 0.328 nan 8.290 nan 0.000 0.522 479 N N -0.132 118.503 118.700 -0.107 0.000 2.571 479 N HA 0.401 5.142 4.740 0.000 0.000 0.286 479 N C -2.853 172.516 175.510 -0.235 0.000 1.138 479 N CA -1.550 51.369 53.050 -0.219 0.000 0.859 479 N CB 2.410 40.884 38.487 -0.021 0.000 1.414 479 N HN -0.021 nan 8.380 nan 0.000 0.529 480 P HA 0.129 nan 4.420 nan 0.000 0.218 480 P C -0.622 176.698 177.300 0.032 0.000 1.793 480 P CA -0.153 62.783 63.100 -0.274 0.000 0.941 480 P CB 0.106 31.353 31.700 -0.755 0.000 1.919 481 Q N 0.651 120.490 119.800 0.066 0.000 2.227 481 Q HA 0.282 4.622 4.340 0.000 0.000 0.245 481 Q C 0.202 176.302 176.000 0.167 0.000 0.926 481 Q CA -0.198 55.698 55.803 0.156 0.000 0.895 481 Q CB 1.514 30.321 28.738 0.115 0.000 1.230 481 Q HN 0.217 nan 8.270 nan 0.000 0.450 482 E N 1.671 121.971 120.200 0.167 0.000 2.073 482 E HA 0.136 4.486 4.350 0.000 0.000 0.269 482 E C 0.101 176.761 176.600 0.100 0.000 0.917 482 E CA -0.179 56.298 56.400 0.129 0.000 0.757 482 E CB 0.830 30.602 29.700 0.120 0.000 1.111 482 E HN 0.702 nan 8.360 nan 0.000 0.410 483 T N 0.892 115.496 114.554 0.084 0.000 3.067 483 T HA 0.029 4.379 4.350 0.000 0.000 0.257 483 T C 1.209 175.939 174.700 0.049 0.000 1.105 483 T CA 0.505 62.643 62.100 0.064 0.000 1.104 483 T CB 0.228 69.125 68.868 0.048 0.000 0.925 483 T HN 0.338 nan 8.240 nan 0.000 0.498 484 Q N 0.747 120.576 119.800 0.048 0.000 2.373 484 Q HA 0.226 4.566 4.340 0.000 0.000 0.210 484 Q C 0.509 176.527 176.000 0.031 0.000 0.913 484 Q CA 0.333 56.158 55.803 0.036 0.000 0.911 484 Q CB 0.284 29.043 28.738 0.034 0.000 1.040 484 Q HN 0.351 nan 8.270 nan 0.000 0.521 485 N N 1.562 120.283 118.700 0.034 0.000 2.546 485 N HA 0.086 4.826 4.740 0.000 0.000 0.286 485 N C -1.088 174.438 175.510 0.027 0.000 1.259 485 N CA 0.005 53.071 53.050 0.026 0.000 0.939 485 N CB 0.711 39.211 38.487 0.021 0.000 1.243 485 N HN 0.119 nan 8.380 nan 0.000 0.511 486 Q N -0.895 118.923 119.800 0.030 0.000 2.423 486 Q HA -0.184 4.156 4.340 0.000 0.000 0.332 486 Q C -0.628 175.392 176.000 0.034 0.000 1.355 486 Q CA 0.570 56.391 55.803 0.031 0.000 0.947 486 Q CB -1.837 26.914 28.738 0.023 0.000 1.189 486 Q HN 0.211 nan 8.270 nan 0.000 0.418 487 S N -0.018 115.710 115.700 0.046 0.000 2.646 487 S HA 0.370 4.840 4.470 0.000 0.000 0.276 487 S C 0.462 175.100 174.600 0.063 0.000 1.222 487 S CA -0.820 57.411 58.200 0.052 0.000 1.014 487 S CB 1.371 64.611 63.200 0.068 0.000 0.991 487 S HN 0.308 nan 8.310 nan 0.000 0.533 488 T N 2.537 117.124 114.554 0.055 0.000 2.908 488 T HA 0.062 4.412 4.350 0.000 0.000 0.301 488 T C 0.510 175.279 174.700 0.116 0.000 1.019 488 T CA 0.124 62.263 62.100 0.065 0.000 1.152 488 T CB 0.402 69.291 68.868 0.035 0.000 0.966 488 T HN 0.537 nan 8.240 nan 0.000 0.540 489 S N 2.861 118.642 115.700 0.136 0.000 2.548 489 S HA 0.175 4.646 4.470 0.000 0.000 0.277 489 S C -0.554 174.226 174.600 0.301 0.000 1.315 489 S CA -0.806 57.514 58.200 0.201 0.000 1.050 489 S CB 0.122 63.423 63.200 0.167 0.000 0.918 489 S HN 0.660 nan 8.310 nan 0.000 0.497 490 W N 8.022 129.423 121.300 0.168 0.000 2.342 490 W HA 0.428 5.088 4.660 0.000 0.000 0.310 490 W C -2.568 174.160 176.519 0.348 0.000 1.128 490 W CA -2.994 54.499 57.345 0.247 0.000 1.322 490 W CB 0.557 30.153 29.460 0.227 0.000 1.251 490 W HN 0.524 nan 8.180 nan 0.000 0.439 491 P HA 0.084 nan 4.420 nan 0.000 0.277 491 P C -0.345 177.238 177.300 0.471 0.000 1.240 491 P CA -0.179 63.201 63.100 0.468 0.000 0.798 491 P CB 1.781 33.669 31.700 0.313 0.000 0.979 492 V N 3.091 123.128 119.914 0.205 0.000 2.788 492 V HA -0.097 4.023 4.120 0.000 0.000 0.307 492 V C 0.673 176.822 176.094 0.092 0.000 1.069 492 V CA 0.424 62.649 62.300 -0.125 0.000 1.173 492 V CB -0.753 30.967 31.823 -0.171 0.000 0.925 492 V HN 0.450 nan 8.190 nan 0.000 0.492 493 F N 5.885 125.794 119.950 -0.070 0.000 2.424 493 F HA 0.507 5.034 4.527 0.000 0.000 0.356 493 F C 0.284 176.087 175.800 0.004 0.000 1.110 493 F CA -0.256 57.777 58.000 0.056 0.000 1.161 493 F CB 0.409 39.492 39.000 0.139 0.000 1.115 493 F HN 0.405 nan 8.300 nan 0.000 0.507 494 K N 2.667 122.944 120.400 -0.205 0.000 2.385 494 K HA 0.270 4.590 4.320 0.000 0.000 0.248 494 K C 0.701 177.129 176.600 -0.288 0.000 0.955 494 K CA -0.333 55.885 56.287 -0.115 0.000 0.816 494 K CB 1.992 34.441 32.500 -0.084 0.000 1.250 494 K HN 0.583 nan 8.250 nan 0.000 0.434 495 S N -0.834 114.805 115.700 -0.101 0.000 2.474 495 S HA -0.164 4.306 4.470 0.000 0.000 0.235 495 S C 1.527 176.047 174.600 -0.133 0.000 0.997 495 S CA 1.624 59.773 58.200 -0.086 0.000 0.949 495 S CB -0.607 62.600 63.200 0.011 0.000 0.766 495 S HN 0.768 nan 8.310 nan 0.000 0.517 496 T N 1.039 115.513 114.554 -0.133 0.000 2.706 496 T HA 0.094 4.444 4.350 0.000 0.000 0.255 496 T C 1.658 176.273 174.700 -0.142 0.000 1.048 496 T CA 0.979 63.014 62.100 -0.109 0.000 1.153 496 T CB -0.586 68.236 68.868 -0.077 0.000 0.865 496 T HN 0.458 nan 8.240 nan 0.000 0.414 497 E N 1.101 121.200 120.200 -0.169 0.000 2.170 497 E HA 0.037 4.387 4.350 0.000 0.000 0.191 497 E C 0.309 176.766 176.600 -0.239 0.000 0.981 497 E CA 0.085 56.391 56.400 -0.156 0.000 0.830 497 E CB -0.127 29.511 29.700 -0.104 0.000 0.775 497 E HN 0.525 nan 8.360 nan 0.000 0.470 498 Q N 0.714 120.209 119.800 -0.509 0.000 2.451 498 Q HA -0.209 4.131 4.340 0.000 0.000 0.305 498 Q C -0.938 174.893 176.000 -0.281 0.000 1.345 498 Q CA 0.451 55.721 55.803 -0.889 0.000 0.854 498 Q CB -1.450 26.976 28.738 -0.520 0.000 1.162 498 Q HN 0.193 nan 8.270 nan 0.000 0.440 499 K N 1.081 121.403 120.400 -0.129 0.000 2.350 499 K HA 0.296 4.616 4.320 0.000 0.000 0.279 499 K C -0.161 176.715 176.600 0.458 0.000 1.027 499 K CA 0.169 56.531 56.287 0.124 0.000 0.969 499 K CB 0.331 32.895 32.500 0.107 0.000 0.954 499 K HN 0.242 nan 8.250 nan 0.000 0.474 500 Y N -0.320 120.176 120.300 0.326 0.000 2.609 500 Y HA 0.617 5.167 4.550 0.000 0.000 0.342 500 Y C -1.417 174.646 175.900 0.271 0.000 1.058 500 Y CA -1.748 56.638 58.100 0.478 0.000 1.055 500 Y CB 0.777 39.566 38.460 0.547 0.000 1.292 500 Y HN 0.316 nan 8.280 nan 0.000 0.476 501 L N 2.811 124.177 121.223 0.238 0.000 2.307 501 L HA 0.649 4.989 4.340 0.000 0.000 0.284 501 L C -0.087 176.845 176.870 0.105 0.000 1.023 501 L CA -0.223 54.528 54.840 -0.148 0.000 0.810 501 L CB 1.656 43.179 42.059 -0.894 0.000 1.231 501 L HN 0.956 nan 8.230 nan 0.000 0.423 502 T N 3.352 117.962 114.554 0.094 0.000 2.845 502 T HA 0.589 4.939 4.350 0.000 0.000 0.288 502 T C -0.217 174.511 174.700 0.046 0.000 0.980 502 T CA -0.616 61.612 62.100 0.213 0.000 1.071 502 T CB 0.571 69.581 68.868 0.237 0.000 0.941 502 T HN 0.503 nan 8.240 nan 0.000 0.487 503 L N 4.112 125.362 121.223 0.043 0.000 2.316 503 L HA 0.585 4.926 4.340 0.000 0.000 0.280 503 L C -0.253 176.478 176.870 -0.232 0.000 1.006 503 L CA -0.810 53.988 54.840 -0.069 0.000 0.836 503 L CB 0.782 42.857 42.059 0.028 0.000 1.221 503 L HN 0.963 nan 8.230 nan 0.000 0.418 504 N N -0.855 117.722 118.700 -0.205 0.000 2.825 504 N HA 0.295 5.036 4.740 0.000 0.000 0.253 504 N C 0.353 175.737 175.510 -0.211 0.000 1.426 504 N CA -0.381 52.527 53.050 -0.236 0.000 0.851 504 N CB 1.043 39.448 38.487 -0.137 0.000 1.470 504 N HN 0.286 nan 8.380 nan 0.000 0.517 505 T N -3.255 111.163 114.554 -0.226 0.000 3.023 505 T HA -0.064 4.286 4.350 0.000 0.000 0.266 505 T C 0.934 175.577 174.700 -0.095 0.000 1.093 505 T CA 1.270 63.250 62.100 -0.199 0.000 1.129 505 T CB -0.479 68.252 68.868 -0.230 0.000 0.899 505 T HN 0.692 nan 8.240 nan 0.000 0.491 506 E N 2.412 122.575 120.200 -0.061 0.000 2.022 506 E HA 0.051 4.401 4.350 0.000 0.000 0.190 506 E C 0.688 177.271 176.600 -0.028 0.000 0.973 506 E CA 0.689 57.070 56.400 -0.032 0.000 0.816 506 E CB -0.099 29.593 29.700 -0.013 0.000 0.781 506 E HN 0.541 nan 8.360 nan 0.000 0.456 507 S N 0.841 116.526 115.700 -0.026 0.000 2.736 507 S HA 0.256 4.726 4.470 0.000 0.000 0.285 507 S C -0.419 174.168 174.600 -0.022 0.000 1.163 507 S CA -0.747 57.442 58.200 -0.018 0.000 1.025 507 S CB 1.493 64.689 63.200 -0.006 0.000 1.030 507 S HN 0.271 nan 8.310 nan 0.000 0.486 508 T N 2.617 117.155 114.554 -0.026 0.000 2.780 508 T HA 0.545 4.895 4.350 0.000 0.000 0.294 508 T C -0.203 174.480 174.700 -0.028 0.000 0.949 508 T CA -0.454 61.626 62.100 -0.033 0.000 1.074 508 T CB 0.095 68.936 68.868 -0.044 0.000 0.910 508 T HN 0.746 nan 8.240 nan 0.000 0.501 509 R N 3.460 123.941 120.500 -0.033 0.000 2.740 509 R HA 0.552 4.892 4.340 0.000 0.000 0.282 509 R C -0.520 175.723 176.300 -0.095 0.000 0.969 509 R CA -1.133 54.939 56.100 -0.047 0.000 0.918 509 R CB 1.399 31.677 30.300 -0.036 0.000 1.175 509 R HN 0.523 nan 8.270 nan 0.000 0.464 510 I N 3.663 124.179 120.570 -0.089 0.000 2.352 510 I HA 0.265 4.435 4.170 0.000 0.000 0.290 510 I C 0.122 176.106 176.117 -0.221 0.000 1.036 510 I CA 0.041 61.265 61.300 -0.128 0.000 1.336 510 I CB 0.553 38.533 38.000 -0.033 0.000 1.407 510 I HN 0.493 nan 8.210 nan 0.000 0.497 511 M N 5.135 124.444 119.600 -0.485 0.000 2.727 511 M HA 0.535 5.015 4.480 0.000 0.000 0.300 511 M C -0.009 175.979 176.300 -0.520 0.000 1.246 511 M CA -0.626 54.326 55.300 -0.580 0.000 0.835 511 M CB 2.276 34.335 32.600 -0.901 0.000 1.755 511 M HN 0.611 nan 8.290 nan 0.000 0.473 512 T N -2.145 112.329 114.554 -0.134 0.000 2.900 512 T HA 0.593 4.943 4.350 0.000 0.000 0.295 512 T C -0.528 174.324 174.700 0.253 0.000 1.044 512 T CA -0.908 61.247 62.100 0.092 0.000 0.995 512 T CB 1.773 70.646 68.868 0.008 0.000 1.072 512 T HN 0.657 nan 8.240 nan 0.000 0.473 513 K N 0.617 121.140 120.400 0.205 0.000 3.393 513 K HA -0.157 4.163 4.320 0.000 0.000 0.272 513 K C -0.177 176.467 176.600 0.074 0.000 1.004 513 K CA -0.186 56.156 56.287 0.092 0.000 0.764 513 K CB -1.583 30.941 32.500 0.039 0.000 1.373 513 K HN 0.612 nan 8.250 nan 0.000 0.458 514 L N 1.761 122.963 121.223 -0.035 0.000 2.640 514 L HA -0.074 4.266 4.340 0.000 0.000 0.280 514 L C 0.762 177.541 176.870 -0.150 0.000 1.229 514 L CA 0.894 55.547 54.840 -0.311 0.000 0.919 514 L CB 0.045 41.556 42.059 -0.912 0.000 1.168 514 L HN 0.400 nan 8.230 nan 0.000 0.496 515 R N 2.849 123.301 120.500 -0.080 0.000 3.405 515 R HA -0.290 4.050 4.340 0.000 0.000 0.258 515 R C 1.259 177.588 176.300 0.049 0.000 1.030 515 R CA 0.759 56.870 56.100 0.018 0.000 0.691 515 R CB -2.438 27.905 30.300 0.072 0.000 1.093 515 R HN 0.887 nan 8.270 nan 0.000 0.448 516 A N 0.804 123.643 122.820 0.031 0.000 1.873 516 A HA -0.281 4.039 4.320 0.000 0.000 0.218 516 A C 2.076 179.695 177.584 0.058 0.000 1.193 516 A CA 1.834 53.895 52.037 0.041 0.000 0.629 516 A CB -0.321 18.698 19.000 0.031 0.000 0.826 516 A HN 0.567 nan 8.150 nan 0.000 0.447 517 Q N -0.993 118.832 119.800 0.041 0.000 2.079 517 Q HA -0.247 4.093 4.340 0.000 0.000 0.200 517 Q C 2.188 178.214 176.000 0.043 0.000 0.974 517 Q CA 1.936 57.756 55.803 0.028 0.000 0.840 517 Q CB -0.130 28.601 28.738 -0.012 0.000 0.898 517 Q HN 0.767 nan 8.270 nan 0.000 0.430 518 Q N -0.430 119.408 119.800 0.064 0.000 2.084 518 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 518 Q C 2.255 178.454 176.000 0.332 0.000 0.978 518 Q CA 1.914 57.806 55.803 0.148 0.000 0.844 518 Q CB -0.292 28.599 28.738 0.255 0.000 0.898 518 Q HN 0.392 nan 8.270 nan 0.000 0.426 519 c N 0.033 118.809 118.600 0.294 0.000 2.446 519 c HA 0.023 4.593 4.570 0.000 0.000 0.279 519 c C 2.382 176.618 174.090 0.242 0.000 1.366 519 c CA 0.079 56.605 56.329 0.328 0.000 1.763 519 c CB -0.693 41.946 42.510 0.215 0.000 1.929 519 c HN 0.454 nan 8.230 nan 0.000 0.509 520 R N 0.190 120.788 120.500 0.163 0.000 2.096 520 R HA -0.189 4.151 4.340 0.000 0.000 0.240 520 R C 2.041 178.410 176.300 0.115 0.000 1.139 520 R CA 1.950 58.122 56.100 0.120 0.000 0.952 520 R CB -0.656 29.697 30.300 0.089 0.000 0.854 520 R HN 0.581 nan 8.270 nan 0.000 0.436 521 F N 0.115 120.022 119.950 -0.072 0.000 2.043 521 F HA -0.282 4.245 4.527 0.000 0.000 0.297 521 F C 1.757 177.479 175.800 -0.130 0.000 1.121 521 F CA 1.739 59.595 58.000 -0.240 0.000 1.199 521 F CB -0.480 38.175 39.000 -0.574 0.000 0.968 521 F HN 0.033 nan 8.300 nan 0.000 0.478 522 W N -0.091 121.253 121.300 0.073 0.000 2.418 522 W HA -0.095 4.566 4.660 0.000 0.000 0.292 522 W C 2.550 179.099 176.519 0.051 0.000 1.213 522 W CA 1.437 58.802 57.345 0.032 0.000 1.283 522 W CB -0.825 28.777 29.460 0.237 0.000 1.119 522 W HN -0.109 nan 8.180 nan 0.000 0.542 523 T N -1.367 113.352 114.554 0.274 0.000 2.894 523 T HA -0.060 4.290 4.350 0.000 0.000 0.258 523 T C 1.707 176.471 174.700 0.108 0.000 1.043 523 T CA 1.559 63.770 62.100 0.185 0.000 1.141 523 T CB -0.212 68.754 68.868 0.163 0.000 0.873 523 T HN -0.059 nan 8.240 nan 0.000 0.449 524 S N -0.109 115.639 115.700 0.080 0.000 2.514 524 S HA 0.331 4.801 4.470 0.000 0.000 0.223 524 S C 1.317 175.959 174.600 0.070 0.000 1.046 524 S CA -0.363 57.877 58.200 0.068 0.000 0.914 524 S CB 0.070 63.317 63.200 0.078 0.000 0.807 524 S HN 0.511 nan 8.310 nan 0.000 0.497 525 F N 0.830 120.676 119.950 -0.173 0.000 2.298 525 F HA 0.211 4.738 4.527 0.000 0.000 0.282 525 F C 1.819 177.458 175.800 -0.269 0.000 1.045 525 F CA 0.353 58.212 58.000 -0.234 0.000 1.280 525 F CB -0.249 38.554 39.000 -0.329 0.000 1.114 525 F HN 0.151 nan 8.300 nan 0.000 0.546 526 F N 2.802 122.132 119.950 -1.033 0.000 2.154 526 F HA -0.107 4.420 4.527 0.000 0.000 0.301 526 F C -1.013 174.478 175.800 -0.514 0.000 1.087 526 F CA 1.383 58.771 58.000 -1.019 0.000 1.274 526 F CB -1.692 36.809 39.000 -0.832 0.000 1.009 526 F HN -0.042 nan 8.300 nan 0.000 0.485 527 P HA -0.140 nan 4.420 nan 0.000 0.231 527 P C 0.834 177.972 177.300 -0.270 0.000 1.158 527 P CA 1.457 64.456 63.100 -0.168 0.000 0.763 527 P CB -0.174 31.517 31.700 -0.015 0.000 0.805 528 K N -0.342 119.822 120.400 -0.393 0.000 2.137 528 K HA 0.032 4.352 4.320 0.000 0.000 0.202 528 K C 1.320 177.732 176.600 -0.314 0.000 1.052 528 K CA 0.354 56.470 56.287 -0.286 0.000 0.961 528 K CB -0.432 31.949 32.500 -0.199 0.000 0.741 528 K HN 0.110 nan 8.250 nan 0.000 0.452 529 V N 0.000 119.592 119.914 -0.536 0.000 2.409 529 V HA 0.000 4.120 4.120 0.000 0.000 0.244 529 V CA 0.000 62.073 62.300 -0.379 0.000 1.235 529 V CB 0.000 31.517 31.823 -0.509 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556