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 3mq9_1_C DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 5 G N 3.096 111.891 108.800 -0.008 0.000 2.212 5 G HA2 -0.296 3.664 3.960 0.001 0.000 0.255 5 G HA3 -0.296 3.664 3.960 0.001 0.000 0.255 5 G C -0.306 174.591 174.900 -0.005 0.000 1.062 5 G CA 0.566 45.663 45.100 -0.005 0.000 0.815 5 G HN 0.732 nan 8.290 nan 0.000 0.497 6 K N -1.055 119.342 120.400 -0.005 0.000 2.578 6 K HA 0.693 5.014 4.320 0.001 0.000 0.269 6 K C -1.322 175.267 176.600 -0.019 0.000 0.941 6 K CA -1.237 55.046 56.287 -0.007 0.000 0.847 6 K CB 1.643 34.137 32.500 -0.009 0.000 1.397 6 K HN 0.180 nan 8.250 nan 0.000 0.422 7 L N 2.550 123.754 121.223 -0.033 0.000 2.343 7 L HA 0.443 4.784 4.340 0.001 0.000 0.278 7 L C -0.781 176.035 176.870 -0.088 0.000 0.996 7 L CA -1.240 53.550 54.840 -0.083 0.000 0.831 7 L CB 1.923 43.891 42.059 -0.152 0.000 1.232 7 L HN 0.557 nan 8.230 nan 0.000 0.413 8 V N 6.070 125.940 119.914 -0.074 0.000 2.483 8 V HA 0.600 4.721 4.120 0.001 0.000 0.295 8 V C -0.389 175.682 176.094 -0.038 0.000 1.035 8 V CA -0.254 62.029 62.300 -0.029 0.000 0.896 8 V CB 1.813 33.633 31.823 -0.006 0.000 0.986 8 V HN 0.579 nan 8.190 nan 0.000 0.447 9 I N 6.275 126.889 120.570 0.073 0.000 2.545 9 I HA 0.466 4.637 4.170 0.001 0.000 0.292 9 I C -1.239 175.133 176.117 0.426 0.000 1.040 9 I CA -0.447 60.941 61.300 0.147 0.000 1.068 9 I CB 2.076 40.173 38.000 0.161 0.000 1.251 9 I HN 0.573 nan 8.210 nan 0.000 0.424 10 W N 7.021 128.388 121.300 0.111 0.000 2.520 10 W HA 0.729 5.390 4.660 0.001 0.000 0.323 10 W C -0.455 176.246 176.519 0.304 0.000 1.062 10 W CA -1.070 56.366 57.345 0.151 0.000 1.215 10 W CB 1.345 30.855 29.460 0.083 0.000 1.340 10 W HN 0.185 nan 8.180 nan 0.000 0.516 11 I N 3.352 124.216 120.570 0.490 0.000 2.710 11 I HA 0.182 4.353 4.170 0.001 0.000 0.290 11 I C -0.293 175.994 176.117 0.284 0.000 1.318 11 I CA -0.709 60.859 61.300 0.446 0.000 1.045 11 I CB 1.391 39.596 38.000 0.342 0.000 1.307 11 I HN 0.352 nan 8.210 nan 0.000 0.424 12 N N 4.057 122.930 118.700 0.289 0.000 2.329 12 N HA 0.096 4.837 4.740 0.001 0.000 0.237 12 N C 1.182 176.734 175.510 0.069 0.000 1.258 12 N CA 1.533 54.697 53.050 0.190 0.000 0.866 12 N CB 1.275 39.763 38.487 0.001 0.000 1.102 12 N HN 0.757 nan 8.380 nan 0.000 0.440 13 G N 1.128 109.946 108.800 0.031 0.000 2.422 13 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 13 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 13 G C 0.847 175.776 174.900 0.048 0.000 1.146 13 G CA 1.085 46.144 45.100 -0.068 0.000 0.769 13 G HN 0.865 nan 8.290 nan 0.000 0.547 14 D N 0.188 120.593 120.400 0.009 0.000 2.378 14 D HA 0.005 4.646 4.640 0.001 0.000 0.227 14 D C 0.886 177.182 176.300 -0.006 0.000 1.012 14 D CA 0.330 54.327 54.000 -0.004 0.000 0.905 14 D CB 0.026 40.792 40.800 -0.058 0.000 0.895 14 D HN 0.063 nan 8.370 nan 0.000 0.532 15 K N 0.289 120.700 120.400 0.018 0.000 2.098 15 K HA 0.457 4.778 4.320 0.001 0.000 0.244 15 K C 0.917 177.534 176.600 0.028 0.000 1.014 15 K CA -0.491 55.793 56.287 -0.005 0.000 0.917 15 K CB 0.579 33.056 32.500 -0.040 0.000 1.072 15 K HN 0.071 nan 8.250 nan 0.000 0.477 16 G N 1.912 110.679 108.800 -0.054 0.000 2.916 16 G HA2 0.115 4.076 3.960 0.001 0.000 0.280 16 G HA3 0.115 4.076 3.960 0.001 0.000 0.280 16 G C 0.718 175.554 174.900 -0.106 0.000 0.758 16 G CA -0.194 44.835 45.100 -0.119 0.000 1.993 16 G HN 0.640 nan 8.290 nan 0.000 0.564 17 Y N 0.001 120.254 120.300 -0.080 0.000 2.395 17 Y HA 0.019 4.570 4.550 0.001 0.000 0.293 17 Y C 2.032 177.929 175.900 -0.004 0.000 1.123 17 Y CA 0.802 58.879 58.100 -0.038 0.000 1.227 17 Y CB -0.302 38.140 38.460 -0.031 0.000 1.012 17 Y HN 0.364 nan 8.280 nan 0.000 0.552 18 N N 0.885 119.316 118.700 -0.448 0.000 2.244 18 N HA -0.039 4.702 4.740 0.001 0.000 0.183 18 N C 2.113 177.571 175.510 -0.086 0.000 1.016 18 N CA 1.106 54.024 53.050 -0.219 0.000 0.866 18 N CB -0.411 37.894 38.487 -0.304 0.000 0.980 18 N HN 0.556 nan 8.380 nan 0.000 0.430 19 G N 1.134 109.873 108.800 -0.101 0.000 2.404 19 G HA2 -0.208 3.753 3.960 0.001 0.000 0.215 19 G HA3 -0.208 3.753 3.960 0.001 0.000 0.215 19 G C 1.415 176.328 174.900 0.021 0.000 1.174 19 G CA 0.375 45.453 45.100 -0.037 0.000 0.780 19 G HN 0.167 nan 8.290 nan 0.000 0.537 20 L N 1.436 122.682 121.223 0.038 0.000 2.083 20 L HA 0.138 4.479 4.340 0.001 0.000 0.209 20 L C 3.048 180.027 176.870 0.181 0.000 1.083 20 L CA 1.961 56.871 54.840 0.118 0.000 0.752 20 L CB -0.668 41.459 42.059 0.115 0.000 0.899 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 A N -0.972 121.935 122.820 0.145 0.000 1.902 21 A HA -0.192 4.128 4.320 0.001 0.000 0.217 21 A C 2.161 179.824 177.584 0.132 0.000 1.181 21 A CA 1.642 53.764 52.037 0.141 0.000 0.623 21 A CB -0.565 18.512 19.000 0.128 0.000 0.818 21 A HN 0.502 nan 8.150 nan 0.000 0.443 22 E N -0.096 120.165 120.200 0.102 0.000 2.085 22 E HA -0.143 4.208 4.350 0.001 0.000 0.194 22 E C 2.169 178.857 176.600 0.148 0.000 0.994 22 E CA 1.449 57.908 56.400 0.099 0.000 0.801 22 E CB -0.538 29.198 29.700 0.060 0.000 0.743 22 E HN 0.416 nan 8.360 nan 0.000 0.453 23 V N 0.540 120.562 119.914 0.179 0.000 2.490 23 V HA -0.170 3.951 4.120 0.001 0.000 0.250 23 V C 2.346 178.694 176.094 0.424 0.000 1.061 23 V CA 1.829 64.282 62.300 0.255 0.000 1.064 23 V CB -0.853 31.098 31.823 0.214 0.000 0.670 23 V HN 0.310 nan 8.190 nan 0.000 0.461 24 G N -0.524 108.504 108.800 0.380 0.000 2.448 24 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 24 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 24 G C 1.670 176.720 174.900 0.251 0.000 1.135 24 G CA 0.407 45.690 45.100 0.304 0.000 0.784 24 G HN 0.469 nan 8.290 nan 0.000 0.543 25 K N 0.155 120.672 120.400 0.195 0.000 2.116 25 K HA 0.097 4.418 4.320 0.001 0.000 0.203 25 K C 2.413 179.104 176.600 0.150 0.000 1.052 25 K CA 0.429 56.800 56.287 0.140 0.000 0.952 25 K CB -0.009 32.554 32.500 0.105 0.000 0.729 25 K HN -0.002 nan 8.250 nan 0.000 0.446 26 K N 0.227 120.747 120.400 0.199 0.000 2.147 26 K HA -0.130 4.190 4.320 0.001 0.000 0.205 26 K C 1.910 178.664 176.600 0.257 0.000 1.049 26 K CA 1.082 57.507 56.287 0.230 0.000 0.936 26 K CB -0.140 32.523 32.500 0.270 0.000 0.722 26 K HN 0.101 nan 8.250 nan 0.000 0.446 27 F N 1.986 121.966 119.950 0.049 0.000 2.149 27 F HA -0.087 4.440 4.527 0.001 0.000 0.294 27 F C 2.401 178.139 175.800 -0.103 0.000 1.095 27 F CA 1.263 59.144 58.000 -0.199 0.000 1.276 27 F CB -0.091 38.865 39.000 -0.073 0.000 1.023 27 F HN 0.059 nan 8.300 nan 0.000 0.480 28 E N 0.219 120.432 120.200 0.021 0.000 2.153 28 E HA -0.267 4.084 4.350 0.001 0.000 0.194 28 E C 2.222 178.776 176.600 -0.078 0.000 0.988 28 E CA 1.192 57.559 56.400 -0.054 0.000 0.811 28 E CB -0.095 29.622 29.700 0.027 0.000 0.746 28 E HN 0.412 nan 8.360 nan 0.000 0.466 29 K N 0.232 120.615 120.400 -0.029 0.000 1.991 29 K HA -0.136 4.184 4.320 0.001 0.000 0.207 29 K C 1.411 177.985 176.600 -0.044 0.000 1.045 29 K CA 1.815 58.094 56.287 -0.013 0.000 0.937 29 K CB 0.093 32.614 32.500 0.035 0.000 0.720 29 K HN 0.017 nan 8.250 nan 0.000 0.438 30 D N -0.563 119.809 120.400 -0.047 0.000 2.312 30 D HA -0.078 4.562 4.640 0.001 0.000 0.211 30 D C 1.420 177.643 176.300 -0.127 0.000 0.964 30 D CA 1.354 55.336 54.000 -0.030 0.000 0.877 30 D CB 0.301 41.166 40.800 0.108 0.000 0.924 30 D HN 0.452 nan 8.370 nan 0.000 0.515 31 T N -4.554 109.833 114.554 -0.279 0.000 3.286 31 T HA 0.447 4.798 4.350 0.001 0.000 0.237 31 T C 1.734 176.316 174.700 -0.196 0.000 0.969 31 T CA 0.403 62.328 62.100 -0.291 0.000 1.298 31 T CB 0.558 69.107 68.868 -0.532 0.000 1.053 31 T HN 0.081 nan 8.240 nan 0.000 0.402 32 G N 0.907 109.580 108.800 -0.212 0.000 2.234 32 G HA2 0.006 3.967 3.960 0.001 0.000 0.153 32 G HA3 0.006 3.967 3.960 0.001 0.000 0.153 32 G C -0.190 174.648 174.900 -0.102 0.000 1.013 32 G CA -0.469 44.559 45.100 -0.120 0.000 0.712 32 G HN 0.475 nan 8.290 nan 0.000 0.491 33 I N 2.141 122.624 120.570 -0.145 0.000 2.301 33 I HA 0.288 4.459 4.170 0.001 0.000 0.292 33 I C 0.823 176.935 176.117 -0.008 0.000 1.046 33 I CA -0.687 60.575 61.300 -0.064 0.000 1.282 33 I CB 1.097 39.077 38.000 -0.033 0.000 1.409 33 I HN 0.047 nan 8.210 nan 0.000 0.484 34 K N 5.257 125.658 120.400 0.001 0.000 2.448 34 K HA 0.295 4.616 4.320 0.001 0.000 0.278 34 K C -1.000 175.611 176.600 0.018 0.000 1.009 34 K CA -0.055 56.242 56.287 0.016 0.000 0.995 34 K CB 0.840 33.346 32.500 0.010 0.000 0.917 34 K HN 0.353 nan 8.250 nan 0.000 0.481 35 V N 3.778 123.703 119.914 0.018 0.000 2.482 35 V HA 0.181 4.301 4.120 0.001 0.000 0.295 35 V C -0.602 175.489 176.094 -0.005 0.000 1.026 35 V CA -0.812 61.464 62.300 -0.040 0.000 0.856 35 V CB 1.898 33.643 31.823 -0.130 0.000 1.001 35 V HN 0.819 nan 8.190 nan 0.000 0.424 36 T N 4.424 118.982 114.554 0.006 0.000 2.824 36 T HA 0.642 4.993 4.350 0.001 0.000 0.280 36 T C -0.260 174.496 174.700 0.093 0.000 0.995 36 T CA -0.466 61.668 62.100 0.057 0.000 1.009 36 T CB 1.762 70.666 68.868 0.060 0.000 0.955 36 T HN 0.352 nan 8.240 nan 0.000 0.452 37 V N 3.312 123.311 119.914 0.141 0.000 2.459 37 V HA 0.540 4.661 4.120 0.001 0.000 0.295 37 V C -0.079 176.134 176.094 0.198 0.000 1.029 37 V CA -0.868 61.554 62.300 0.204 0.000 0.874 37 V CB 1.434 33.407 31.823 0.249 0.000 0.985 37 V HN 0.878 nan 8.190 nan 0.000 0.438 38 E N 2.611 122.921 120.200 0.183 0.000 2.378 38 E HA 0.610 4.960 4.350 0.001 0.000 0.265 38 E C -0.953 175.621 176.600 -0.044 0.000 0.932 38 E CA -0.794 55.612 56.400 0.010 0.000 0.795 38 E CB 1.973 31.636 29.700 -0.062 0.000 1.296 38 E HN 0.927 nan 8.360 nan 0.000 0.438 39 H N -0.756 118.126 119.070 -0.312 0.000 2.597 39 H HA 0.285 4.842 4.556 0.001 0.000 0.225 39 H C -2.751 172.375 175.328 -0.337 0.000 1.422 39 H CA -2.091 53.754 56.048 -0.339 0.000 1.335 39 H CB -0.538 28.918 29.762 -0.510 0.000 1.783 39 H HN 0.247 nan 8.280 nan 0.000 0.513 40 P HA 0.009 nan 4.420 nan 0.000 0.265 40 P C 0.262 177.363 177.300 -0.331 0.000 1.193 40 P CA 0.096 62.879 63.100 -0.528 0.000 0.765 40 P CB 1.347 32.540 31.700 -0.844 0.000 0.823 41 D N 2.661 122.928 120.400 -0.223 0.000 2.449 41 D HA -0.021 4.619 4.640 0.001 0.000 0.236 41 D C 0.493 176.719 176.300 -0.123 0.000 1.149 41 D CA 0.487 54.415 54.000 -0.121 0.000 0.878 41 D CB 0.247 40.993 40.800 -0.089 0.000 1.198 41 D HN 0.181 nan 8.370 nan 0.000 0.446 42 K N 0.711 121.079 120.400 -0.055 0.000 3.451 42 K HA -0.201 4.120 4.320 0.001 0.000 0.273 42 K C 0.941 177.472 176.600 -0.116 0.000 0.944 42 K CA 0.211 56.465 56.287 -0.055 0.000 0.734 42 K CB -1.507 30.968 32.500 -0.043 0.000 1.437 42 K HN 0.394 nan 8.250 nan 0.000 0.454 43 L N -0.830 120.298 121.223 -0.158 0.000 2.270 43 L HA 0.075 4.416 4.340 0.001 0.000 0.210 43 L C 2.153 178.972 176.870 -0.085 0.000 1.104 43 L CA 1.281 56.001 54.840 -0.199 0.000 0.804 43 L CB -0.374 41.523 42.059 -0.270 0.000 0.937 43 L HN 0.341 nan 8.230 nan 0.000 0.450 44 E N 1.423 121.365 120.200 -0.431 0.000 2.085 44 E HA -0.304 4.047 4.350 0.001 0.000 0.194 44 E C 1.665 178.225 176.600 -0.067 0.000 0.994 44 E CA 2.138 58.246 56.400 -0.486 0.000 0.801 44 E CB -0.639 28.340 29.700 -1.202 0.000 0.743 44 E HN 0.799 nan 8.360 nan 0.000 0.453 45 E N 0.625 120.781 120.200 -0.074 0.000 2.216 45 E HA -0.020 4.331 4.350 0.001 0.000 0.192 45 E C 2.185 178.806 176.600 0.035 0.000 0.988 45 E CA 0.458 56.861 56.400 0.005 0.000 0.834 45 E CB 0.062 29.757 29.700 -0.007 0.000 0.772 45 E HN 0.226 nan 8.360 nan 0.000 0.479 46 K N 0.280 120.715 120.400 0.058 0.000 2.097 46 K HA -0.118 4.203 4.320 0.001 0.000 0.205 46 K C 1.957 178.678 176.600 0.202 0.000 1.050 46 K CA 0.741 57.101 56.287 0.121 0.000 0.938 46 K CB -0.154 32.412 32.500 0.109 0.000 0.718 46 K HN 0.068 nan 8.250 nan 0.000 0.442 47 F N 3.029 123.034 119.950 0.092 0.000 2.126 47 F HA -0.131 4.397 4.527 0.001 0.000 0.299 47 F C -1.198 174.425 175.800 -0.296 0.000 1.096 47 F CA 1.032 58.957 58.000 -0.125 0.000 1.255 47 F CB -0.941 37.855 39.000 -0.339 0.000 0.997 47 F HN 0.024 nan 8.300 nan 0.000 0.479 48 P HA -0.162 nan 4.420 nan 0.000 0.222 48 P C 1.084 178.184 177.300 -0.333 0.000 1.147 48 P CA 1.436 64.279 63.100 -0.429 0.000 0.790 48 P CB -0.031 31.578 31.700 -0.152 0.000 0.780 49 Q N -0.615 119.049 119.800 -0.227 0.000 2.302 49 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 49 Q C 2.076 177.965 176.000 -0.184 0.000 0.936 49 Q CA 0.790 56.497 55.803 -0.161 0.000 0.886 49 Q CB -0.799 27.892 28.738 -0.078 0.000 0.986 49 Q HN 0.227 nan 8.270 nan 0.000 0.487 50 V N -3.127 116.653 119.914 -0.223 0.000 2.725 50 V HA 0.217 4.338 4.120 0.001 0.000 0.247 50 V C 1.956 177.832 176.094 -0.364 0.000 1.058 50 V CA 1.057 63.228 62.300 -0.215 0.000 1.080 50 V CB -0.838 30.929 31.823 -0.094 0.000 0.713 50 V HN 0.150 nan 8.190 nan 0.000 0.465 51 A N 1.191 123.630 122.820 -0.635 0.000 1.902 51 A HA 0.161 4.482 4.320 0.001 0.000 0.217 51 A C 2.233 179.570 177.584 -0.411 0.000 1.181 51 A CA 1.938 53.566 52.037 -0.682 0.000 0.623 51 A CB -0.937 17.351 19.000 -1.186 0.000 0.818 51 A HN 1.065 nan 8.150 nan 0.000 0.443 52 A N -0.404 122.201 122.820 -0.359 0.000 2.291 52 A HA 0.317 4.638 4.320 0.001 0.000 0.220 52 A C 1.309 178.791 177.584 -0.170 0.000 1.262 52 A CA 1.342 53.238 52.037 -0.235 0.000 0.867 52 A CB -0.851 18.024 19.000 -0.209 0.000 0.888 52 A HN 0.812 nan 8.150 nan 0.000 0.487 53 T N -5.578 108.874 114.554 -0.170 0.000 3.516 53 T HA 0.427 4.778 4.350 0.001 0.000 0.300 53 T C 0.997 175.625 174.700 -0.119 0.000 0.995 53 T CA 0.736 62.763 62.100 -0.123 0.000 0.982 53 T CB -0.346 68.462 68.868 -0.100 0.000 1.199 53 T HN 1.533 nan 8.240 nan 0.000 0.481 54 G N 1.137 109.853 108.800 -0.140 0.000 2.296 54 G HA2 -0.215 3.746 3.960 0.001 0.000 0.282 54 G HA3 -0.215 3.746 3.960 0.001 0.000 0.282 54 G C -0.219 174.609 174.900 -0.120 0.000 1.014 54 G CA 0.563 45.588 45.100 -0.125 0.000 0.812 54 G HN 0.634 nan 8.290 nan 0.000 0.508 55 D N -1.017 119.298 120.400 -0.142 0.000 2.650 55 D HA 0.685 5.325 4.640 0.001 0.000 0.255 55 D C 1.064 177.252 176.300 -0.186 0.000 1.135 55 D CA 1.044 54.970 54.000 -0.124 0.000 1.099 55 D CB 1.047 41.798 40.800 -0.081 0.000 1.273 55 D HN 1.225 nan 8.370 nan 0.000 0.628 56 G N 0.277 108.983 108.800 -0.158 0.000 2.593 56 G HA2 -0.128 3.832 3.960 0.001 0.000 0.237 56 G HA3 -0.128 3.832 3.960 0.001 0.000 0.237 56 G C -2.578 172.059 174.900 -0.437 0.000 1.312 56 G CA -0.467 44.430 45.100 -0.338 0.000 0.896 56 G HN 0.500 nan 8.290 nan 0.000 0.574 57 P HA 0.379 nan 4.420 nan 0.000 0.286 57 P C 0.061 177.185 177.300 -0.294 0.000 1.261 57 P CA -0.331 62.424 63.100 -0.575 0.000 0.821 57 P CB 1.225 32.356 31.700 -0.948 0.000 1.013 58 D N 0.934 121.214 120.400 -0.199 0.000 2.117 58 D HA -0.062 4.579 4.640 0.001 0.000 0.198 58 D C 0.957 177.176 176.300 -0.134 0.000 0.982 58 D CA 1.724 55.644 54.000 -0.134 0.000 0.828 58 D CB 0.211 40.947 40.800 -0.107 0.000 0.967 58 D HN 0.406 nan 8.370 nan 0.000 0.464 59 I N -1.437 119.033 120.570 -0.166 0.000 2.608 59 I HA 0.451 4.622 4.170 0.001 0.000 0.295 59 I C -1.218 174.761 176.117 -0.230 0.000 1.049 59 I CA -0.982 60.203 61.300 -0.191 0.000 1.063 59 I CB 2.731 40.620 38.000 -0.185 0.000 1.248 59 I HN -0.218 nan 8.210 nan 0.000 0.424 60 I N 6.410 126.818 120.570 -0.270 0.000 2.465 60 I HA 0.512 4.683 4.170 0.001 0.000 0.291 60 I C -1.596 174.571 176.117 0.083 0.000 1.014 60 I CA -0.677 60.536 61.300 -0.144 0.000 1.093 60 I CB 1.140 38.800 38.000 -0.567 0.000 1.267 60 I HN 0.617 nan 8.210 nan 0.000 0.431 61 F N 8.070 128.233 119.950 0.356 0.000 2.385 61 F HA 0.454 4.981 4.527 0.001 0.000 0.360 61 F C -0.408 175.680 175.800 0.480 0.000 1.122 61 F CA -0.150 58.064 58.000 0.357 0.000 1.090 61 F CB 0.951 40.100 39.000 0.249 0.000 1.150 61 F HN 0.428 nan 8.300 nan 0.000 0.472 62 W N 2.197 123.677 121.300 0.300 0.000 3.059 62 W HA 0.571 5.232 4.660 0.001 0.000 0.329 62 W C -1.264 175.210 176.519 -0.076 0.000 1.246 62 W CA -1.352 56.090 57.345 0.162 0.000 1.190 62 W CB 1.538 31.197 29.460 0.331 0.000 1.423 62 W HN 0.486 nan 8.180 nan 0.000 0.571 63 A N 1.578 124.256 122.820 -0.237 0.000 2.567 63 A HA -0.048 4.273 4.320 0.001 0.000 0.240 63 A C 0.963 178.523 177.584 -0.039 0.000 1.053 63 A CA 1.326 53.300 52.037 -0.104 0.000 0.755 63 A CB -0.283 18.617 19.000 -0.167 0.000 0.978 63 A HN 0.792 nan 8.150 nan 0.000 0.507 64 H N 1.037 119.998 119.070 -0.181 0.000 2.518 64 H HA -0.131 4.425 4.556 0.001 0.000 0.289 64 H C 1.039 176.354 175.328 -0.021 0.000 1.051 64 H CA 1.302 57.205 56.048 -0.240 0.000 1.280 64 H CB 0.015 29.696 29.762 -0.135 0.000 1.380 64 H HN 0.720 nan 8.280 nan 0.000 0.566 65 D N 1.233 121.280 120.400 -0.587 0.000 2.117 65 D HA -0.175 4.466 4.640 0.001 0.000 0.198 65 D C 1.899 178.136 176.300 -0.105 0.000 0.982 65 D CA 0.549 54.343 54.000 -0.342 0.000 0.828 65 D CB -0.382 40.241 40.800 -0.296 0.000 0.967 65 D HN 0.224 nan 8.370 nan 0.000 0.464 66 R N -0.291 120.187 120.500 -0.037 0.000 2.200 66 R HA -0.059 4.281 4.340 0.001 0.000 0.234 66 R C 1.835 177.850 176.300 -0.475 0.000 1.127 66 R CA 0.336 56.315 56.100 -0.203 0.000 0.989 66 R CB -0.637 29.540 30.300 -0.205 0.000 0.869 66 R HN 0.256 nan 8.270 nan 0.000 0.459 67 F N -0.827 118.859 119.950 -0.439 0.000 2.456 67 F HA 0.099 4.627 4.527 0.001 0.000 0.298 67 F C 2.354 178.013 175.800 -0.235 0.000 1.104 67 F CA 0.699 58.503 58.000 -0.327 0.000 1.435 67 F CB -0.831 38.159 39.000 -0.018 0.000 1.078 67 F HN 0.070 nan 8.300 nan 0.000 0.546 68 G N -0.141 108.647 108.800 -0.020 0.000 2.402 68 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 68 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 68 G C 2.103 176.750 174.900 -0.422 0.000 1.162 68 G CA 0.804 45.788 45.100 -0.193 0.000 0.777 68 G HN 0.468 nan 8.290 nan 0.000 0.539 69 G N 0.177 108.836 108.800 -0.234 0.000 2.476 69 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 69 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 69 G C 1.638 176.487 174.900 -0.086 0.000 1.164 69 G CA 1.203 46.207 45.100 -0.159 0.000 0.768 69 G HN 0.382 nan 8.290 nan 0.000 0.560 70 Y N 1.235 121.445 120.300 -0.150 0.000 2.163 70 Y HA 0.112 4.662 4.550 0.001 0.000 0.288 70 Y C 3.174 178.958 175.900 -0.194 0.000 1.136 70 Y CA 0.049 58.064 58.100 -0.142 0.000 1.147 70 Y CB -1.336 37.036 38.460 -0.147 0.000 0.987 70 Y HN 0.271 nan 8.280 nan 0.000 0.509 71 A N 0.069 122.813 122.820 -0.126 0.000 1.892 71 A HA -0.325 3.995 4.320 0.001 0.000 0.218 71 A C 2.280 179.714 177.584 -0.249 0.000 1.188 71 A CA 2.117 54.024 52.037 -0.218 0.000 0.631 71 A CB -1.051 17.743 19.000 -0.343 0.000 0.822 71 A HN 0.547 nan 8.150 nan 0.000 0.447 72 Q N -0.314 119.216 119.800 -0.451 0.000 2.234 72 Q HA -0.130 4.210 4.340 0.001 0.000 0.206 72 Q C 1.515 177.494 176.000 -0.034 0.000 0.980 72 Q CA 1.619 57.329 55.803 -0.155 0.000 0.869 72 Q CB -0.094 28.584 28.738 -0.100 0.000 0.912 72 Q HN 0.628 nan 8.270 nan 0.000 0.436 73 S N -1.192 114.478 115.700 -0.050 0.000 2.575 73 S HA 0.190 4.661 4.470 0.001 0.000 0.215 73 S C 0.961 175.537 174.600 -0.041 0.000 0.966 73 S CA 0.431 58.611 58.200 -0.033 0.000 0.911 73 S CB 0.751 63.928 63.200 -0.037 0.000 0.780 73 S HN 0.668 nan 8.310 nan 0.000 0.514 74 G N 1.619 110.399 108.800 -0.033 0.000 2.153 74 G HA2 -0.265 3.695 3.960 0.001 0.000 0.252 74 G HA3 -0.265 3.695 3.960 0.001 0.000 0.252 74 G C 0.574 175.446 174.900 -0.045 0.000 0.994 74 G CA 0.426 45.511 45.100 -0.026 0.000 0.698 74 G HN 0.529 nan 8.290 nan 0.000 0.521 75 L N -0.834 120.352 121.223 -0.060 0.000 2.478 75 L HA 0.313 4.654 4.340 0.001 0.000 0.223 75 L C 1.339 178.187 176.870 -0.036 0.000 1.140 75 L CA 0.481 55.258 54.840 -0.106 0.000 0.842 75 L CB -0.073 41.865 42.059 -0.202 0.000 0.953 75 L HN 0.248 nan 8.230 nan 0.000 0.452 76 L N -0.227 120.994 121.223 -0.002 0.000 2.334 76 L HA 0.580 4.920 4.340 0.001 0.000 0.276 76 L C 0.226 177.105 176.870 0.016 0.000 1.014 76 L CA -0.637 54.210 54.840 0.012 0.000 0.815 76 L CB 1.687 43.754 42.059 0.013 0.000 1.268 76 L HN -0.129 nan 8.230 nan 0.000 0.428 77 A N 1.892 124.722 122.820 0.018 0.000 2.363 77 A HA 0.256 4.577 4.320 0.001 0.000 0.270 77 A C -0.043 177.559 177.584 0.029 0.000 1.121 77 A CA -0.330 51.718 52.037 0.020 0.000 0.800 77 A CB 0.384 19.395 19.000 0.019 0.000 1.052 77 A HN 0.785 nan 8.150 nan 0.000 0.493 78 E N 2.728 122.943 120.200 0.025 0.000 2.299 78 E HA 0.312 4.663 4.350 0.001 0.000 0.272 78 E C 0.010 176.610 176.600 -0.000 0.000 1.043 78 E CA -0.411 56.001 56.400 0.021 0.000 0.895 78 E CB 0.194 29.909 29.700 0.024 0.000 1.011 78 E HN 0.590 nan 8.360 nan 0.000 0.432 79 I N 2.380 122.926 120.570 -0.039 0.000 2.575 79 I HA 0.289 4.459 4.170 0.001 0.000 0.285 79 I C -0.217 175.856 176.117 -0.074 0.000 1.085 79 I CA -0.482 60.765 61.300 -0.088 0.000 1.403 79 I CB 1.340 39.128 38.000 -0.353 0.000 1.409 79 I HN 0.453 nan 8.210 nan 0.000 0.557 80 T N 3.060 117.599 114.554 -0.024 0.000 3.327 80 T HA 0.551 4.901 4.350 0.001 0.000 0.373 80 T C -2.570 172.124 174.700 -0.009 0.000 1.589 80 T CA -1.430 60.655 62.100 -0.026 0.000 1.497 80 T CB 0.339 69.204 68.868 -0.006 0.000 1.032 80 T HN 0.544 nan 8.240 nan 0.000 0.640 81 P HA 0.388 nan 4.420 nan 0.000 0.290 81 P C -0.318 176.981 177.300 -0.001 0.000 1.275 81 P CA -0.481 62.620 63.100 0.002 0.000 0.841 81 P CB 1.025 32.768 31.700 0.071 0.000 1.042 82 D N 1.448 121.877 120.400 0.048 0.000 2.378 82 D HA -0.033 4.608 4.640 0.001 0.000 0.238 82 D C 0.664 177.001 176.300 0.062 0.000 1.180 82 D CA -0.231 53.799 54.000 0.050 0.000 0.895 82 D CB 1.260 42.099 40.800 0.066 0.000 1.192 82 D HN 0.323 nan 8.370 nan 0.000 0.438 83 K N -0.017 120.394 120.400 0.019 0.000 2.439 83 K HA -0.018 4.303 4.320 0.001 0.000 0.197 83 K C 1.785 178.410 176.600 0.041 0.000 1.041 83 K CA 0.558 56.846 56.287 0.001 0.000 0.970 83 K CB -0.122 32.366 32.500 -0.019 0.000 0.773 83 K HN 0.526 nan 8.250 nan 0.000 0.479 84 A N 0.561 123.425 122.820 0.072 0.000 1.898 84 A HA -0.163 4.157 4.320 0.001 0.000 0.216 84 A C 1.858 179.514 177.584 0.119 0.000 1.181 84 A CA 1.060 53.145 52.037 0.081 0.000 0.620 84 A CB -0.515 18.537 19.000 0.087 0.000 0.819 84 A HN 0.424 nan 8.150 nan 0.000 0.442 85 F N 0.310 120.289 119.950 0.048 0.000 2.118 85 F HA -0.104 4.424 4.527 0.001 0.000 0.293 85 F C 2.572 178.473 175.800 0.168 0.000 1.102 85 F CA 1.873 59.935 58.000 0.104 0.000 1.247 85 F CB -0.446 38.632 39.000 0.130 0.000 1.017 85 F HN 0.252 nan 8.300 nan 0.000 0.475 86 Q N -0.003 119.961 119.800 0.275 0.000 2.182 86 Q HA -0.323 4.018 4.340 0.001 0.000 0.213 86 Q C 1.603 177.749 176.000 0.243 0.000 1.000 86 Q CA 2.316 58.202 55.803 0.137 0.000 0.889 86 Q CB -0.559 28.020 28.738 -0.265 0.000 0.932 86 Q HN 0.468 nan 8.270 nan 0.000 0.415 87 D N -0.175 120.273 120.400 0.079 0.000 2.310 87 D HA -0.069 4.572 4.640 0.001 0.000 0.212 87 D C 1.264 177.538 176.300 -0.043 0.000 0.965 87 D CA 0.796 54.820 54.000 0.039 0.000 0.879 87 D CB 0.053 40.857 40.800 0.006 0.000 0.921 87 D HN 0.173 nan 8.370 nan 0.000 0.510 88 K N -0.516 119.802 120.400 -0.136 0.000 2.362 88 K HA -0.005 4.315 4.320 0.001 0.000 0.200 88 K C -0.050 176.413 176.600 -0.230 0.000 1.046 88 K CA 0.376 56.516 56.287 -0.245 0.000 0.952 88 K CB 0.313 32.545 32.500 -0.447 0.000 0.753 88 K HN 0.068 nan 8.250 nan 0.000 0.466 89 L N 0.114 121.280 121.223 -0.096 0.000 2.334 89 L HA 0.254 4.594 4.340 0.001 0.000 0.273 89 L C -0.493 176.350 176.870 -0.045 0.000 1.013 89 L CA -0.796 53.980 54.840 -0.105 0.000 0.816 89 L CB 0.716 42.658 42.059 -0.194 0.000 1.278 89 L HN -0.043 nan 8.230 nan 0.000 0.431 90 Y N 4.413 124.682 120.300 -0.052 0.000 2.650 90 Y HA 0.006 4.557 4.550 0.001 0.000 0.331 90 Y C -1.054 174.899 175.900 0.088 0.000 1.165 90 Y CA -0.803 57.335 58.100 0.062 0.000 1.473 90 Y CB -0.085 38.457 38.460 0.136 0.000 1.224 90 Y HN 0.565 nan 8.280 nan 0.000 0.533 91 P HA -0.340 nan 4.420 nan 0.000 0.222 91 P C 1.380 178.909 177.300 0.382 0.000 1.157 91 P CA 2.101 65.444 63.100 0.405 0.000 0.905 91 P CB -0.285 31.610 31.700 0.326 0.000 0.792 92 F N -0.130 119.913 119.950 0.156 0.000 2.661 92 F HA 0.013 4.540 4.527 0.001 0.000 0.298 92 F C 1.928 177.731 175.800 0.004 0.000 1.137 92 F CA 1.164 59.211 58.000 0.077 0.000 1.454 92 F CB -1.751 37.268 39.000 0.031 0.000 1.103 92 F HN -0.084 nan 8.300 nan 0.000 0.577 93 T N -2.894 111.175 114.554 -0.808 0.000 2.915 93 T HA -0.208 4.143 4.350 0.001 0.000 0.269 93 T C 1.347 175.782 174.700 -0.442 0.000 1.071 93 T CA 1.167 62.791 62.100 -0.793 0.000 1.132 93 T CB -1.108 67.283 68.868 -0.795 0.000 0.878 93 T HN 0.617 nan 8.240 nan 0.000 0.479 94 W N 1.797 123.043 121.300 -0.091 0.000 2.595 94 W HA 0.179 4.840 4.660 0.001 0.000 0.257 94 W C 1.757 178.296 176.519 0.034 0.000 1.267 94 W CA -0.179 57.166 57.345 -0.002 0.000 1.300 94 W CB -0.047 29.440 29.460 0.045 0.000 1.120 94 W HN 0.215 nan 8.180 nan 0.000 0.618 95 D N 0.119 120.634 120.400 0.193 0.000 2.269 95 D HA -0.056 4.584 4.640 0.001 0.000 0.208 95 D C 2.017 178.352 176.300 0.058 0.000 0.963 95 D CA 1.156 55.237 54.000 0.135 0.000 0.864 95 D CB -0.204 40.569 40.800 -0.045 0.000 0.936 95 D HN 0.177 nan 8.370 nan 0.000 0.505 96 A N 0.382 123.179 122.820 -0.038 0.000 2.238 96 A HA 0.098 4.419 4.320 0.001 0.000 0.210 96 A C 1.417 179.064 177.584 0.106 0.000 1.179 96 A CA 0.131 52.101 52.037 -0.112 0.000 0.827 96 A CB 0.211 18.799 19.000 -0.686 0.000 0.856 96 A HN 0.143 nan 8.150 nan 0.000 0.488 97 V N -2.864 117.145 119.914 0.157 0.000 2.804 97 V HA 0.505 4.626 4.120 0.001 0.000 0.360 97 V C -0.253 176.015 176.094 0.290 0.000 1.282 97 V CA -0.688 61.751 62.300 0.230 0.000 1.274 97 V CB -0.691 31.238 31.823 0.177 0.000 1.415 97 V HN 0.304 nan 8.190 nan 0.000 0.610 98 R N 0.736 121.434 120.500 0.330 0.000 2.599 98 R HA 0.633 4.974 4.340 0.001 0.000 0.295 98 R C -2.031 174.498 176.300 0.383 0.000 0.963 98 R CA -0.674 55.615 56.100 0.316 0.000 0.883 98 R CB 2.867 33.342 30.300 0.292 0.000 1.171 98 R HN 0.499 nan 8.270 nan 0.000 0.450 99 Y N 2.619 123.024 120.300 0.175 0.000 2.361 99 Y HA 0.148 4.699 4.550 0.001 0.000 0.328 99 Y C -0.524 175.434 175.900 0.097 0.000 1.044 99 Y CA -0.776 57.417 58.100 0.155 0.000 1.085 99 Y CB 1.244 39.795 38.460 0.151 0.000 1.194 99 Y HN 0.693 nan 8.280 nan 0.000 0.438 100 N N 4.227 122.793 118.700 -0.222 0.000 2.714 100 N HA -0.221 4.520 4.740 0.001 0.000 0.252 100 N C 1.013 176.508 175.510 -0.025 0.000 1.014 100 N CA 1.842 54.818 53.050 -0.124 0.000 0.735 100 N CB -0.977 37.476 38.487 -0.056 0.000 0.924 100 N HN 1.338 nan 8.380 nan 0.000 0.540 101 G N -1.546 107.239 108.800 -0.026 0.000 2.347 101 G HA2 -0.394 3.567 3.960 0.001 0.000 0.247 101 G HA3 -0.394 3.567 3.960 0.001 0.000 0.247 101 G C 0.138 175.063 174.900 0.042 0.000 1.037 101 G CA 0.987 46.083 45.100 -0.007 0.000 0.622 101 G HN 0.545 nan 8.290 nan 0.000 0.521 102 K N 0.860 121.306 120.400 0.076 0.000 2.205 102 K HA 0.637 4.957 4.320 0.001 0.000 0.279 102 K C 0.574 177.245 176.600 0.119 0.000 1.027 102 K CA -0.563 55.774 56.287 0.083 0.000 0.932 102 K CB 1.303 33.860 32.500 0.094 0.000 1.032 102 K HN 0.245 nan 8.250 nan 0.000 0.466 103 L N 4.687 125.958 121.223 0.081 0.000 2.410 103 L HA 0.095 4.435 4.340 0.001 0.000 0.273 103 L C 0.753 177.679 176.870 0.094 0.000 1.144 103 L CA -0.136 54.764 54.840 0.101 0.000 0.863 103 L CB 0.148 42.225 42.059 0.030 0.000 1.140 103 L HN 0.722 nan 8.230 nan 0.000 0.463 104 I N 0.148 120.809 120.570 0.152 0.000 4.154 104 I HA 0.664 4.835 4.170 0.001 0.000 0.334 104 I C 0.314 176.542 176.117 0.185 0.000 1.371 104 I CA -0.198 61.196 61.300 0.156 0.000 1.110 104 I CB 0.432 38.555 38.000 0.205 0.000 1.085 104 I HN 0.461 nan 8.210 nan 0.000 0.398 105 A N -0.471 122.435 122.820 0.143 0.000 2.544 105 A HA 0.674 4.994 4.320 0.001 0.000 0.291 105 A C -1.989 175.608 177.584 0.021 0.000 1.055 105 A CA -0.602 51.519 52.037 0.141 0.000 0.651 105 A CB 0.171 19.411 19.000 0.400 0.000 1.296 105 A HN 0.089 nan 8.150 nan 0.000 0.431 106 Y N 0.569 120.996 120.300 0.212 0.000 2.316 106 Y HA 0.459 5.009 4.550 0.001 0.000 0.331 106 Y C -2.154 173.745 175.900 -0.002 0.000 1.083 106 Y CA -1.737 56.463 58.100 0.166 0.000 1.206 106 Y CB 0.744 39.309 38.460 0.175 0.000 1.195 106 Y HN 0.358 nan 8.280 nan 0.000 0.497 107 P HA 0.102 nan 4.420 nan 0.000 0.271 107 P C 0.028 177.295 177.300 -0.054 0.000 1.216 107 P CA 0.270 63.258 63.100 -0.187 0.000 0.776 107 P CB 1.025 32.422 31.700 -0.506 0.000 0.881 108 I N 0.389 120.952 120.570 -0.013 0.000 4.228 108 I HA 0.371 4.542 4.170 0.001 0.000 0.298 108 I C 0.713 176.831 176.117 0.001 0.000 1.206 108 I CA 0.276 61.604 61.300 0.047 0.000 1.322 108 I CB -0.455 37.635 38.000 0.151 0.000 1.411 108 I HN 0.263 nan 8.210 nan 0.000 0.454 109 A N 1.019 123.821 122.820 -0.030 0.000 2.606 109 A HA 0.753 5.074 4.320 0.001 0.000 0.293 109 A C -1.367 176.186 177.584 -0.053 0.000 1.082 109 A CA -0.371 51.649 52.037 -0.029 0.000 0.685 109 A CB 2.179 21.167 19.000 -0.020 0.000 1.284 109 A HN -0.145 nan 8.150 nan 0.000 0.408 110 V N 0.882 120.776 119.914 -0.034 0.000 2.638 110 V HA 0.671 4.792 4.120 0.001 0.000 0.306 110 V C -0.404 175.704 176.094 0.023 0.000 1.052 110 V CA -0.395 61.894 62.300 -0.018 0.000 0.885 110 V CB 1.689 33.500 31.823 -0.020 0.000 0.999 110 V HN 0.971 nan 8.190 nan 0.000 0.424 111 E N 2.565 122.804 120.200 0.065 0.000 2.275 111 E HA 0.829 5.180 4.350 0.001 0.000 0.270 111 E C -1.010 175.684 176.600 0.157 0.000 0.882 111 E CA -0.445 56.012 56.400 0.095 0.000 0.758 111 E CB 2.212 31.991 29.700 0.131 0.000 1.195 111 E HN 0.985 nan 8.360 nan 0.000 0.419 112 A N 3.779 126.671 122.820 0.120 0.000 2.609 112 A HA 0.500 4.821 4.320 0.001 0.000 0.291 112 A C -1.403 176.212 177.584 0.053 0.000 1.096 112 A CA -0.751 51.366 52.037 0.134 0.000 0.684 112 A CB 0.900 19.957 19.000 0.096 0.000 1.282 112 A HN 0.623 nan 8.150 nan 0.000 0.412 113 L N 1.165 122.412 121.223 0.040 0.000 2.439 113 L HA 0.444 4.784 4.340 0.001 0.000 0.269 113 L C 0.573 177.429 176.870 -0.025 0.000 1.179 113 L CA 0.162 54.985 54.840 -0.027 0.000 0.828 113 L CB 1.244 43.282 42.059 -0.035 0.000 1.106 113 L HN 0.726 nan 8.230 nan 0.000 0.467 114 S N 1.560 117.242 115.700 -0.030 0.000 2.667 114 S HA 0.567 5.038 4.470 0.001 0.000 0.292 114 S C -1.119 173.466 174.600 -0.026 0.000 1.126 114 S CA -0.606 57.594 58.200 -0.001 0.000 0.881 114 S CB 2.050 65.291 63.200 0.069 0.000 1.132 114 S HN 0.368 nan 8.310 nan 0.000 0.492 115 L N 2.647 123.850 121.223 -0.033 0.000 2.276 115 L HA 0.617 4.957 4.340 0.001 0.000 0.286 115 L C -1.265 175.619 176.870 0.024 0.000 1.061 115 L CA 0.201 55.004 54.840 -0.062 0.000 0.807 115 L CB 0.015 42.002 42.059 -0.120 0.000 1.177 115 L HN 0.543 nan 8.230 nan 0.000 0.429 116 I N 6.277 126.821 120.570 -0.043 0.000 2.474 116 I HA 0.436 4.607 4.170 0.001 0.000 0.294 116 I C -1.121 175.018 176.117 0.038 0.000 1.005 116 I CA -0.817 60.443 61.300 -0.068 0.000 1.113 116 I CB 1.530 39.322 38.000 -0.347 0.000 1.289 116 I HN 0.679 nan 8.210 nan 0.000 0.436 117 Y N 3.846 124.209 120.300 0.106 0.000 2.571 117 Y HA 0.514 5.065 4.550 0.001 0.000 0.341 117 Y C -1.137 175.001 175.900 0.397 0.000 1.076 117 Y CA -1.497 56.782 58.100 0.299 0.000 1.029 117 Y CB 0.929 39.456 38.460 0.112 0.000 1.308 117 Y HN 0.458 nan 8.280 nan 0.000 0.461 118 N N 2.346 121.280 118.700 0.390 0.000 2.426 118 N HA 0.237 4.978 4.740 0.001 0.000 0.257 118 N C -0.224 175.352 175.510 0.110 0.000 1.002 118 N CA -0.405 52.699 53.050 0.090 0.000 0.942 118 N CB 1.418 39.823 38.487 -0.136 0.000 1.112 118 N HN 0.907 nan 8.380 nan 0.000 0.499 119 K N 1.813 122.222 120.400 0.015 0.000 2.243 119 K HA 0.023 4.344 4.320 0.001 0.000 0.201 119 K C 0.173 176.797 176.600 0.040 0.000 1.051 119 K CA 0.726 57.056 56.287 0.072 0.000 0.970 119 K CB 0.433 32.926 32.500 -0.011 0.000 0.755 119 K HN 0.457 nan 8.250 nan 0.000 0.465 120 D N 0.776 121.174 120.400 -0.003 0.000 2.348 120 D HA -0.040 4.601 4.640 0.001 0.000 0.216 120 D C 1.396 177.691 176.300 -0.007 0.000 0.970 120 D CA 0.825 54.817 54.000 -0.013 0.000 0.889 120 D CB 0.235 41.015 40.800 -0.033 0.000 0.912 120 D HN 0.176 nan 8.370 nan 0.000 0.524 121 L N -0.840 120.387 121.223 0.006 0.000 2.672 121 L HA 0.258 4.598 4.340 0.001 0.000 0.236 121 L C -0.046 176.847 176.870 0.039 0.000 1.092 121 L CA 0.013 54.859 54.840 0.011 0.000 0.887 121 L CB 1.036 43.091 42.059 -0.006 0.000 1.168 121 L HN -0.064 nan 8.230 nan 0.000 0.502 122 L N 0.524 121.795 121.223 0.080 0.000 2.673 122 L HA 0.351 4.691 4.340 0.001 0.000 0.255 122 L C -2.396 174.567 176.870 0.155 0.000 1.015 122 L CA -0.822 54.073 54.840 0.091 0.000 0.930 122 L CB 1.239 43.360 42.059 0.103 0.000 1.185 122 L HN -0.293 nan 8.230 nan 0.000 0.457 123 P HA 0.010 nan 4.420 nan 0.000 0.222 123 P C -0.434 176.925 177.300 0.099 0.000 1.153 123 P CA 0.872 64.043 63.100 0.119 0.000 0.798 123 P CB 0.235 31.965 31.700 0.050 0.000 0.796 124 N N 1.110 119.802 118.700 -0.012 0.000 2.518 124 N HA 0.243 4.984 4.740 0.001 0.000 0.254 124 N C -2.663 172.704 175.510 -0.238 0.000 0.979 124 N CA -1.416 51.567 53.050 -0.111 0.000 0.930 124 N CB 1.802 40.243 38.487 -0.075 0.000 1.152 124 N HN 0.106 nan 8.380 nan 0.000 0.505 125 P HA 0.242 nan 4.420 nan 0.000 0.279 125 P C -2.517 174.582 177.300 -0.335 0.000 1.239 125 P CA -0.997 61.763 63.100 -0.568 0.000 0.789 125 P CB 0.338 31.387 31.700 -1.085 0.000 0.933 126 P HA 0.174 nan 4.420 nan 0.000 0.272 126 P C 0.217 177.392 177.300 -0.209 0.000 1.223 126 P CA -0.125 62.858 63.100 -0.196 0.000 0.784 126 P CB 1.186 32.782 31.700 -0.172 0.000 0.923 127 K N -0.205 120.101 120.400 -0.156 0.000 2.374 127 K HA 0.130 4.451 4.320 0.001 0.000 0.196 127 K C 0.518 177.045 176.600 -0.123 0.000 1.023 127 K CA 0.399 56.602 56.287 -0.139 0.000 1.103 127 K CB 0.293 32.733 32.500 -0.101 0.000 0.848 127 K HN 0.665 nan 8.250 nan 0.000 0.528 128 T N -4.338 110.142 114.554 -0.123 0.000 2.956 128 T HA 0.204 4.555 4.350 0.001 0.000 0.312 128 T C 0.081 174.766 174.700 -0.024 0.000 1.151 128 T CA -0.925 61.145 62.100 -0.051 0.000 1.024 128 T CB 0.720 69.585 68.868 -0.006 0.000 1.140 128 T HN 0.132 nan 8.240 nan 0.000 0.473 129 W N 1.055 122.380 121.300 0.042 0.000 2.350 129 W HA 0.025 4.686 4.660 0.001 0.000 0.289 129 W C 2.003 178.629 176.519 0.179 0.000 1.215 129 W CA 1.240 58.663 57.345 0.130 0.000 1.236 129 W CB -0.191 29.360 29.460 0.152 0.000 1.130 129 W HN 0.811 nan 8.180 nan 0.000 0.541 130 E N 0.071 120.429 120.200 0.263 0.000 2.204 130 E HA -0.211 4.140 4.350 0.001 0.000 0.194 130 E C 1.738 178.463 176.600 0.208 0.000 0.989 130 E CA 1.605 58.117 56.400 0.187 0.000 0.824 130 E CB -0.496 29.209 29.700 0.008 0.000 0.756 130 E HN 0.522 nan 8.360 nan 0.000 0.477 131 E N 0.246 120.521 120.200 0.124 0.000 2.489 131 E HA 0.009 4.360 4.350 0.001 0.000 0.193 131 E C 1.614 178.241 176.600 0.046 0.000 1.057 131 E CA 0.114 56.550 56.400 0.061 0.000 0.866 131 E CB -0.072 29.631 29.700 0.005 0.000 0.916 131 E HN 0.263 nan 8.360 nan 0.000 0.500 132 I N 2.065 122.694 120.570 0.099 0.000 2.202 132 I HA -0.125 4.046 4.170 0.001 0.000 0.242 132 I C -0.441 175.624 176.117 -0.085 0.000 1.091 132 I CA 0.717 62.040 61.300 0.038 0.000 1.368 132 I CB -1.132 36.950 38.000 0.137 0.000 1.058 132 I HN 0.110 nan 8.210 nan 0.000 0.410 133 P HA -0.238 nan 4.420 nan 0.000 0.213 133 P C 1.544 178.695 177.300 -0.247 0.000 1.170 133 P CA 2.287 65.097 63.100 -0.482 0.000 0.902 133 P CB -0.139 31.457 31.700 -0.174 0.000 0.789 134 A N -0.226 122.557 122.820 -0.062 0.000 1.940 134 A HA -0.227 4.093 4.320 0.001 0.000 0.221 134 A C 2.254 179.819 177.584 -0.030 0.000 1.190 134 A CA 2.196 54.223 52.037 -0.017 0.000 0.647 134 A CB -1.720 17.286 19.000 0.010 0.000 0.821 134 A HN 0.209 nan 8.150 nan 0.000 0.457 135 L N -0.349 120.847 121.223 -0.045 0.000 2.179 135 L HA -0.017 4.324 4.340 0.001 0.000 0.208 135 L C 1.757 178.607 176.870 -0.033 0.000 1.096 135 L CA 2.459 57.279 54.840 -0.034 0.000 0.779 135 L CB -0.666 41.371 42.059 -0.036 0.000 0.922 135 L HN 0.474 nan 8.230 nan 0.000 0.443 136 D N -0.836 119.519 120.400 -0.075 0.000 2.144 136 D HA -0.182 4.458 4.640 0.001 0.000 0.200 136 D C 2.112 178.427 176.300 0.024 0.000 0.978 136 D CA 1.173 55.151 54.000 -0.037 0.000 0.833 136 D CB 0.181 40.915 40.800 -0.110 0.000 0.961 136 D HN 0.248 nan 8.370 nan 0.000 0.470 137 K N 0.302 120.716 120.400 0.024 0.000 1.991 137 K HA -0.176 4.145 4.320 0.001 0.000 0.212 137 K C 2.156 178.780 176.600 0.040 0.000 1.049 137 K CA 1.352 57.678 56.287 0.065 0.000 0.932 137 K CB -0.141 32.399 32.500 0.068 0.000 0.717 137 K HN 0.221 nan 8.250 nan 0.000 0.441 138 E N 0.498 120.711 120.200 0.021 0.000 2.147 138 E HA -0.241 4.109 4.350 0.001 0.000 0.199 138 E C 2.005 178.615 176.600 0.017 0.000 1.005 138 E CA 1.310 57.719 56.400 0.015 0.000 0.810 138 E CB -0.066 29.637 29.700 0.005 0.000 0.736 138 E HN 0.258 nan 8.360 nan 0.000 0.460 139 L N 0.161 121.396 121.223 0.020 0.000 2.253 139 L HA -0.064 4.277 4.340 0.001 0.000 0.205 139 L C 2.307 179.193 176.870 0.028 0.000 1.078 139 L CA 0.418 55.270 54.840 0.021 0.000 0.805 139 L CB -0.054 42.019 42.059 0.024 0.000 0.963 139 L HN -0.097 nan 8.230 nan 0.000 0.459 140 K N 0.461 120.885 120.400 0.040 0.000 2.113 140 K HA -0.163 4.157 4.320 0.001 0.000 0.208 140 K C 2.118 178.736 176.600 0.030 0.000 1.047 140 K CA 1.443 57.756 56.287 0.043 0.000 0.928 140 K CB -0.479 32.059 32.500 0.062 0.000 0.716 140 K HN 0.288 nan 8.250 nan 0.000 0.446 141 A N 2.348 125.184 122.820 0.028 0.000 1.958 141 A HA -0.211 4.110 4.320 0.001 0.000 0.221 141 A C 1.580 179.172 177.584 0.014 0.000 1.178 141 A CA 1.948 53.997 52.037 0.020 0.000 0.642 141 A CB -0.365 18.646 19.000 0.018 0.000 0.816 141 A HN 0.486 nan 8.150 nan 0.000 0.453 142 K N -1.652 118.755 120.400 0.013 0.000 2.681 142 K HA 0.438 4.758 4.320 0.001 0.000 0.211 142 K C 0.600 177.205 176.600 0.007 0.000 1.075 142 K CA 0.192 56.483 56.287 0.008 0.000 1.141 142 K CB -0.380 32.123 32.500 0.005 0.000 0.896 142 K HN 0.757 nan 8.250 nan 0.000 0.470 143 G N 1.955 110.762 108.800 0.011 0.000 2.246 143 G HA2 -0.245 3.715 3.960 0.001 0.000 0.273 143 G HA3 -0.245 3.715 3.960 0.001 0.000 0.273 143 G C -0.607 174.300 174.900 0.011 0.000 1.055 143 G CA 0.096 45.203 45.100 0.011 0.000 0.851 143 G HN 0.331 nan 8.290 nan 0.000 0.500 144 K N -0.282 120.128 120.400 0.016 0.000 2.508 144 K HA 0.630 4.951 4.320 0.001 0.000 0.260 144 K C -0.086 176.535 176.600 0.034 0.000 0.949 144 K CA -0.331 55.967 56.287 0.018 0.000 0.834 144 K CB 2.066 34.571 32.500 0.009 0.000 1.365 144 K HN 0.464 nan 8.250 nan 0.000 0.437 145 S N -0.289 115.437 115.700 0.044 0.000 2.565 145 S HA 0.510 4.981 4.470 0.001 0.000 0.290 145 S C 0.966 175.609 174.600 0.072 0.000 1.150 145 S CA -0.501 57.737 58.200 0.064 0.000 1.058 145 S CB 1.820 65.064 63.200 0.074 0.000 1.032 145 S HN 0.663 nan 8.310 nan 0.000 0.510 146 A N 1.575 124.438 122.820 0.071 0.000 1.841 146 A HA 0.281 4.602 4.320 0.001 0.000 0.214 146 A C 0.562 178.206 177.584 0.100 0.000 1.195 146 A CA 1.091 53.166 52.037 0.063 0.000 0.611 146 A CB -0.551 18.465 19.000 0.027 0.000 0.835 146 A HN 0.776 nan 8.150 nan 0.000 0.443 147 L N -1.633 119.668 121.223 0.130 0.000 2.388 147 L HA 0.772 5.113 4.340 0.001 0.000 0.264 147 L C -1.051 175.963 176.870 0.240 0.000 0.998 147 L CA -0.280 54.672 54.840 0.188 0.000 0.817 147 L CB 1.888 44.063 42.059 0.194 0.000 1.338 147 L HN 0.401 nan 8.230 nan 0.000 0.414 148 M N 5.384 125.160 119.600 0.292 0.000 2.322 148 M HA 0.563 5.044 4.480 0.001 0.000 0.285 148 M C -1.689 174.827 176.300 0.359 0.000 1.119 148 M CA -0.344 55.105 55.300 0.249 0.000 0.953 148 M CB 2.147 34.831 32.600 0.140 0.000 1.701 148 M HN 0.594 nan 8.290 nan 0.000 0.479 149 F N 0.223 120.192 119.950 0.032 0.000 2.817 149 F HA 0.518 5.045 4.527 0.001 0.000 0.317 149 F C -1.041 174.714 175.800 -0.075 0.000 1.168 149 F CA -1.323 56.672 58.000 -0.009 0.000 0.911 149 F CB 0.718 39.788 39.000 0.116 0.000 1.337 149 F HN 0.448 nan 8.300 nan 0.000 0.464 150 N N 2.022 120.531 118.700 -0.319 0.000 2.406 150 N HA 0.153 4.894 4.740 0.001 0.000 0.274 150 N C 0.539 175.817 175.510 -0.386 0.000 1.249 150 N CA 0.176 52.919 53.050 -0.511 0.000 0.951 150 N CB 0.306 38.165 38.487 -1.047 0.000 1.241 150 N HN 0.782 nan 8.380 nan 0.000 0.485 151 L N 1.953 122.942 121.223 -0.390 0.000 2.270 151 L HA -0.073 4.267 4.340 0.001 0.000 0.210 151 L C 1.900 178.732 176.870 -0.063 0.000 1.104 151 L CA 0.444 55.123 54.840 -0.268 0.000 0.804 151 L CB -0.176 41.714 42.059 -0.282 0.000 0.937 151 L HN 0.453 nan 8.230 nan 0.000 0.450 152 Q N 0.359 120.125 119.800 -0.056 0.000 2.135 152 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 152 Q C 0.729 176.779 176.000 0.084 0.000 0.981 152 Q CA 1.188 56.993 55.803 0.004 0.000 0.856 152 Q CB -0.327 28.404 28.738 -0.013 0.000 0.902 152 Q HN 0.303 nan 8.270 nan 0.000 0.425 153 E N 0.371 120.669 120.200 0.164 0.000 2.197 153 E HA 0.135 4.486 4.350 0.001 0.000 0.281 153 E C -1.858 175.039 176.600 0.494 0.000 0.995 153 E CA -2.414 54.180 56.400 0.323 0.000 0.808 153 E CB 1.511 31.471 29.700 0.434 0.000 1.093 153 E HN -0.146 nan 8.360 nan 0.000 0.394 154 P HA -0.139 nan 4.420 nan 0.000 0.217 154 P C 1.015 178.782 177.300 0.778 0.000 1.151 154 P CA 0.802 64.258 63.100 0.593 0.000 0.828 154 P CB -0.087 31.965 31.700 0.586 0.000 0.788 155 Y N 0.114 120.821 120.300 0.679 0.000 2.173 155 Y HA -0.286 4.265 4.550 0.001 0.000 0.282 155 Y C 1.879 178.058 175.900 0.465 0.000 1.192 155 Y CA 1.790 60.245 58.100 0.592 0.000 1.176 155 Y CB -1.079 37.455 38.460 0.122 0.000 0.969 155 Y HN -0.187 nan 8.280 nan 0.000 0.519 156 F N -0.677 119.593 119.950 0.534 0.000 2.219 156 F HA -0.084 4.444 4.527 0.001 0.000 0.294 156 F C 2.631 178.727 175.800 0.493 0.000 1.086 156 F CA 1.664 59.955 58.000 0.486 0.000 1.330 156 F CB -1.012 38.364 39.000 0.626 0.000 1.047 156 F HN 0.060 nan 8.300 nan 0.000 0.495 157 T N -2.569 112.390 114.554 0.675 0.000 3.055 157 T HA -0.189 4.162 4.350 0.001 0.000 0.265 157 T C 1.901 176.819 174.700 0.364 0.000 1.111 157 T CA 0.289 62.695 62.100 0.510 0.000 1.118 157 T CB -0.842 68.237 68.868 0.351 0.000 0.909 157 T HN 0.498 nan 8.240 nan 0.000 0.501 158 W N 2.813 124.232 121.300 0.198 0.000 2.317 158 W HA -0.131 4.530 4.660 0.001 0.000 0.318 158 W C -1.517 174.950 176.519 -0.087 0.000 1.227 158 W CA 1.385 58.767 57.345 0.063 0.000 1.269 158 W CB -1.234 28.273 29.460 0.077 0.000 1.155 158 W HN 0.245 nan 8.180 nan 0.000 0.484 159 P HA -0.281 nan 4.420 nan 0.000 0.219 159 P C 1.753 178.875 177.300 -0.296 0.000 1.161 159 P CA 2.315 65.296 63.100 -0.199 0.000 0.909 159 P CB -0.643 31.048 31.700 -0.015 0.000 0.793 160 L N -1.091 119.932 121.223 -0.333 0.000 2.044 160 L HA -0.077 4.264 4.340 0.001 0.000 0.205 160 L C 2.324 178.786 176.870 -0.681 0.000 1.075 160 L CA 1.616 56.033 54.840 -0.705 0.000 0.747 160 L CB -1.395 40.030 42.059 -1.055 0.000 0.903 160 L HN -0.113 nan 8.230 nan 0.000 0.435 161 I N 0.047 120.296 120.570 -0.536 0.000 2.163 161 I HA -0.289 3.882 4.170 0.001 0.000 0.243 161 I C 2.441 178.161 176.117 -0.662 0.000 1.085 161 I CA 1.403 62.393 61.300 -0.515 0.000 1.347 161 I CB -0.618 37.179 38.000 -0.339 0.000 1.044 161 I HN 0.370 nan 8.210 nan 0.000 0.408 162 A N 0.450 122.649 122.820 -1.036 0.000 2.167 162 A HA 0.095 4.415 4.320 0.001 0.000 0.214 162 A C 2.483 179.785 177.584 -0.470 0.000 1.151 162 A CA 1.084 52.520 52.037 -1.002 0.000 0.735 162 A CB -0.544 17.477 19.000 -1.632 0.000 0.802 162 A HN 0.411 nan 8.150 nan 0.000 0.467 163 A N 0.598 123.190 122.820 -0.380 0.000 1.894 163 A HA -0.274 4.047 4.320 0.001 0.000 0.220 163 A C 1.513 179.073 177.584 -0.040 0.000 1.237 163 A CA 2.123 54.068 52.037 -0.153 0.000 0.660 163 A CB -0.657 18.297 19.000 -0.078 0.000 0.835 163 A HN 0.438 nan 8.150 nan 0.000 0.461 164 D N -1.345 119.070 120.400 0.026 0.000 3.134 164 D HA 0.388 5.028 4.640 0.001 0.000 0.248 164 D C 0.901 177.209 176.300 0.013 0.000 1.273 164 D CA 0.856 54.885 54.000 0.049 0.000 0.904 164 D CB -0.834 40.037 40.800 0.117 0.000 1.089 164 D HN 0.753 nan 8.370 nan 0.000 0.478 165 G N 0.226 109.030 108.800 0.007 0.000 2.157 165 G HA2 -0.164 3.797 3.960 0.001 0.000 0.239 165 G HA3 -0.164 3.797 3.960 0.001 0.000 0.239 165 G C 0.737 175.712 174.900 0.124 0.000 0.982 165 G CA -0.178 44.959 45.100 0.062 0.000 0.650 165 G HN 0.721 nan 8.290 nan 0.000 0.527 166 G N -0.287 108.518 108.800 0.009 0.000 2.569 166 G HA2 0.722 4.683 3.960 0.001 0.000 0.249 166 G HA3 0.722 4.683 3.960 0.001 0.000 0.249 166 G C -0.322 174.699 174.900 0.202 0.000 1.216 166 G CA 0.294 45.381 45.100 -0.022 0.000 0.845 166 G HN 1.745 nan 8.290 nan 0.000 0.568 167 Y N -2.921 117.514 120.300 0.225 0.000 2.662 167 Y HA 0.654 5.205 4.550 0.001 0.000 0.334 167 Y C 0.589 176.752 175.900 0.440 0.000 1.185 167 Y CA -0.705 57.633 58.100 0.396 0.000 1.074 167 Y CB 0.504 39.113 38.460 0.248 0.000 1.330 167 Y HN 0.760 nan 8.280 nan 0.000 0.458 168 A N 1.484 124.559 122.820 0.425 0.000 1.833 168 A HA 0.359 4.679 4.320 0.001 0.000 0.215 168 A C -0.341 177.113 177.584 -0.216 0.000 1.275 168 A CA 1.156 53.145 52.037 -0.080 0.000 0.602 168 A CB -0.496 18.233 19.000 -0.451 0.000 0.929 168 A HN 0.559 nan 8.150 nan 0.000 0.462 169 F N -1.209 119.000 119.950 0.432 0.000 2.532 169 F HA 0.550 5.078 4.527 0.001 0.000 0.321 169 F C 0.060 176.238 175.800 0.630 0.000 1.089 169 F CA -1.104 57.192 58.000 0.492 0.000 0.926 169 F CB 1.618 40.802 39.000 0.306 0.000 1.168 169 F HN 0.044 nan 8.300 nan 0.000 0.459 170 K N 2.237 123.026 120.400 0.649 0.000 2.412 170 K HA 0.077 4.398 4.320 0.001 0.000 0.284 170 K C -1.435 175.307 176.600 0.238 0.000 1.046 170 K CA 0.145 56.578 56.287 0.244 0.000 0.999 170 K CB -0.082 32.490 32.500 0.120 0.000 0.941 170 K HN 0.595 nan 8.250 nan 0.000 0.474 171 Y N 3.873 124.139 120.300 -0.056 0.000 2.327 171 Y HA 0.129 4.680 4.550 0.001 0.000 0.336 171 Y C 0.574 176.362 175.900 -0.186 0.000 1.035 171 Y CA 0.315 58.215 58.100 -0.333 0.000 1.165 171 Y CB 1.007 39.261 38.460 -0.342 0.000 1.181 171 Y HN 0.853 nan 8.280 nan 0.000 0.494 172 E N 2.577 122.468 120.200 -0.514 0.000 2.279 172 E HA 0.103 4.454 4.350 0.001 0.000 0.199 172 E C 0.269 176.668 176.600 -0.335 0.000 0.893 172 E CA 0.146 56.366 56.400 -0.299 0.000 0.978 172 E CB 0.398 29.975 29.700 -0.204 0.000 0.964 172 E HN 0.523 nan 8.360 nan 0.000 0.486 173 N N -0.860 117.533 118.700 -0.512 0.000 2.801 173 N HA 0.089 4.830 4.740 0.001 0.000 0.280 173 N C 0.704 175.974 175.510 -0.400 0.000 0.835 173 N CA 1.194 54.045 53.050 -0.331 0.000 1.145 173 N CB 1.252 39.619 38.487 -0.200 0.000 1.516 173 N HN 0.162 nan 8.380 nan 0.000 1.122 174 G N -0.076 108.468 108.800 -0.426 0.000 4.000 174 G HA2 0.262 4.223 3.960 0.001 0.000 0.260 174 G HA3 0.262 4.223 3.960 0.001 0.000 0.260 174 G C 0.201 174.892 174.900 -0.347 0.000 1.047 174 G CA 0.083 44.987 45.100 -0.326 0.000 0.860 174 G HN 0.108 nan 8.290 nan 0.000 0.464 175 K N -0.268 119.825 120.400 -0.513 0.000 2.047 175 K HA 0.755 5.076 4.320 0.001 0.000 0.244 175 K C -1.853 174.475 176.600 -0.453 0.000 1.048 175 K CA -1.278 54.810 56.287 -0.331 0.000 0.871 175 K CB 0.937 33.305 32.500 -0.221 0.000 1.445 175 K HN -0.027 nan 8.250 nan 0.000 0.514 176 Y N 0.350 120.596 120.300 -0.089 0.000 2.391 176 Y HA 0.213 4.763 4.550 0.001 0.000 0.341 176 Y C -0.567 175.318 175.900 -0.026 0.000 0.965 176 Y CA -1.085 57.020 58.100 0.007 0.000 1.067 176 Y CB 1.784 40.277 38.460 0.056 0.000 1.199 176 Y HN 0.456 nan 8.280 nan 0.000 0.450 177 D N 4.830 125.328 120.400 0.164 0.000 2.398 177 D HA 0.011 4.652 4.640 0.001 0.000 0.250 177 D C 1.322 177.734 176.300 0.186 0.000 1.287 177 D CA 0.128 54.208 54.000 0.132 0.000 0.992 177 D CB 0.242 41.118 40.800 0.127 0.000 1.071 177 D HN 0.682 nan 8.370 nan 0.000 0.514 178 I N 0.368 120.971 120.570 0.055 0.000 2.576 178 I HA -0.295 3.876 4.170 0.001 0.000 0.263 178 I C 1.278 177.473 176.117 0.131 0.000 1.183 178 I CA 1.185 62.442 61.300 -0.072 0.000 1.432 178 I CB -0.332 37.597 38.000 -0.118 0.000 1.100 178 I HN 0.106 nan 8.210 nan 0.000 0.452 179 K N 0.020 120.531 120.400 0.184 0.000 2.374 179 K HA 0.137 4.458 4.320 0.001 0.000 0.202 179 K C -0.007 176.732 176.600 0.231 0.000 1.040 179 K CA -0.157 56.248 56.287 0.196 0.000 1.085 179 K CB 0.403 32.974 32.500 0.118 0.000 0.873 179 K HN 0.168 nan 8.250 nan 0.000 0.539 180 D N 1.031 121.609 120.400 0.297 0.000 2.274 180 D HA 0.219 4.859 4.640 0.001 0.000 0.239 180 D C -1.327 175.224 176.300 0.418 0.000 1.104 180 D CA -0.353 53.833 54.000 0.311 0.000 0.840 180 D CB 1.178 42.148 40.800 0.282 0.000 1.100 180 D HN -0.281 nan 8.370 nan 0.000 0.477 181 V N 3.211 123.281 119.914 0.260 0.000 2.733 181 V HA 0.534 4.655 4.120 0.001 0.000 0.306 181 V C 0.977 176.898 176.094 -0.289 0.000 1.084 181 V CA -0.710 61.603 62.300 0.022 0.000 0.905 181 V CB 2.143 33.946 31.823 -0.033 0.000 1.010 181 V HN 0.700 nan 8.190 nan 0.000 0.424 182 G N 2.740 110.968 108.800 -0.954 0.000 3.448 182 G HA2 0.195 4.156 3.960 0.001 0.000 0.261 182 G HA3 0.195 4.156 3.960 0.001 0.000 0.261 182 G C 0.843 175.471 174.900 -0.454 0.000 1.173 182 G CA 0.293 44.637 45.100 -1.260 0.000 0.835 182 G HN 0.545 nan 8.290 nan 0.000 0.534 183 V N 0.849 120.623 119.914 -0.234 0.000 2.719 183 V HA -0.004 4.116 4.120 0.001 0.000 0.252 183 V C 1.498 177.559 176.094 -0.055 0.000 1.065 183 V CA 1.861 64.126 62.300 -0.059 0.000 1.086 183 V CB 0.174 31.934 31.823 -0.104 0.000 0.700 183 V HN 0.611 nan 8.190 nan 0.000 0.467 184 D N 0.241 120.598 120.400 -0.072 0.000 2.891 184 D HA 0.047 4.688 4.640 0.001 0.000 0.332 184 D C 0.190 176.469 176.300 -0.035 0.000 1.369 184 D CA -0.409 53.565 54.000 -0.043 0.000 0.827 184 D CB -0.350 40.432 40.800 -0.030 0.000 1.141 184 D HN 0.459 nan 8.370 nan 0.000 0.464 185 N N 0.220 118.889 118.700 -0.053 0.000 2.285 185 N HA 0.083 4.824 4.740 0.001 0.000 0.262 185 N C 1.381 176.888 175.510 -0.005 0.000 1.299 185 N CA 0.295 53.334 53.050 -0.017 0.000 0.930 185 N CB 0.246 38.731 38.487 -0.002 0.000 1.157 185 N HN -0.013 nan 8.380 nan 0.000 0.532 186 A N -0.564 122.264 122.820 0.014 0.000 1.940 186 A HA -0.033 4.288 4.320 0.001 0.000 0.219 186 A C 2.093 179.685 177.584 0.013 0.000 1.176 186 A CA 2.167 54.213 52.037 0.015 0.000 0.631 186 A CB -1.598 17.413 19.000 0.019 0.000 0.814 186 A HN 0.832 nan 8.150 nan 0.000 0.446 187 G N -0.680 108.126 108.800 0.009 0.000 2.404 187 G HA2 0.042 4.003 3.960 0.001 0.000 0.215 187 G HA3 0.042 4.003 3.960 0.001 0.000 0.215 187 G C 1.795 176.677 174.900 -0.031 0.000 1.174 187 G CA 1.457 46.559 45.100 0.004 0.000 0.780 187 G HN 0.795 nan 8.290 nan 0.000 0.537 188 A N 1.050 123.828 122.820 -0.070 0.000 1.865 188 A HA -0.080 4.241 4.320 0.001 0.000 0.217 188 A C 2.299 179.844 177.584 -0.065 0.000 1.191 188 A CA 2.202 54.175 52.037 -0.107 0.000 0.623 188 A CB -0.501 18.457 19.000 -0.070 0.000 0.826 188 A HN 0.377 nan 8.150 nan 0.000 0.444 189 K N -0.412 119.973 120.400 -0.025 0.000 2.020 189 K HA -0.155 4.166 4.320 0.001 0.000 0.212 189 K C 2.319 178.932 176.600 0.021 0.000 1.050 189 K CA 1.415 57.700 56.287 -0.003 0.000 0.929 189 K CB -0.426 32.079 32.500 0.008 0.000 0.714 189 K HN 0.459 nan 8.250 nan 0.000 0.443 190 A N 1.016 123.870 122.820 0.058 0.000 1.940 190 A HA -0.135 4.186 4.320 0.001 0.000 0.219 190 A C 2.384 180.063 177.584 0.159 0.000 1.176 190 A CA 2.115 54.244 52.037 0.154 0.000 0.631 190 A CB -1.186 17.936 19.000 0.203 0.000 0.814 190 A HN 0.477 nan 8.150 nan 0.000 0.446 191 G N -0.417 108.358 108.800 -0.041 0.000 2.404 191 G HA2 -0.036 3.924 3.960 0.001 0.000 0.214 191 G HA3 -0.036 3.924 3.960 0.001 0.000 0.214 191 G C 1.449 176.184 174.900 -0.275 0.000 1.189 191 G CA 0.987 45.831 45.100 -0.428 0.000 0.789 191 G HN 0.492 nan 8.290 nan 0.000 0.533 192 L N 1.385 122.517 121.223 -0.152 0.000 2.042 192 L HA -0.054 4.287 4.340 0.001 0.000 0.210 192 L C 2.762 179.605 176.870 -0.045 0.000 1.076 192 L CA 2.641 57.428 54.840 -0.087 0.000 0.749 192 L CB -1.211 40.823 42.059 -0.041 0.000 0.893 192 L HN 0.200 nan 8.230 nan 0.000 0.432 193 T N -0.546 114.009 114.554 0.002 0.000 2.720 193 T HA -0.233 4.118 4.350 0.001 0.000 0.268 193 T C 1.633 176.388 174.700 0.090 0.000 1.037 193 T CA 1.890 64.021 62.100 0.052 0.000 1.144 193 T CB -0.551 68.371 68.868 0.091 0.000 0.864 193 T HN 0.388 nan 8.240 nan 0.000 0.444 194 F N 1.547 121.453 119.950 -0.073 0.000 2.146 194 F HA 0.016 4.544 4.527 0.001 0.000 0.298 194 F C 1.930 177.671 175.800 -0.097 0.000 1.096 194 F CA 0.511 58.470 58.000 -0.070 0.000 1.275 194 F CB -0.527 38.358 39.000 -0.193 0.000 1.008 194 F HN 0.046 nan 8.300 nan 0.000 0.480 195 L N -0.217 120.918 121.223 -0.147 0.000 2.083 195 L HA -0.121 4.219 4.340 0.001 0.000 0.209 195 L C 2.096 178.890 176.870 -0.128 0.000 1.083 195 L CA 1.620 56.360 54.840 -0.167 0.000 0.752 195 L CB -1.057 40.935 42.059 -0.111 0.000 0.899 195 L HN 0.040 nan 8.230 nan 0.000 0.433 196 V N -0.274 119.587 119.914 -0.089 0.000 2.358 196 V HA -0.230 3.891 4.120 0.001 0.000 0.246 196 V C 2.311 178.357 176.094 -0.079 0.000 1.047 196 V CA 1.768 64.029 62.300 -0.064 0.000 1.035 196 V CB -0.820 30.983 31.823 -0.033 0.000 0.658 196 V HN 0.386 nan 8.190 nan 0.000 0.452 197 D N 0.333 120.674 120.400 -0.097 0.000 2.123 197 D HA -0.145 4.495 4.640 0.001 0.000 0.196 197 D C 2.137 178.362 176.300 -0.126 0.000 0.992 197 D CA 1.247 55.190 54.000 -0.095 0.000 0.833 197 D CB -0.317 40.442 40.800 -0.069 0.000 0.954 197 D HN 0.328 nan 8.370 nan 0.000 0.455 198 L N 0.278 121.373 121.223 -0.214 0.000 2.079 198 L HA -0.174 4.167 4.340 0.001 0.000 0.210 198 L C 2.395 179.240 176.870 -0.043 0.000 1.081 198 L CA 0.793 55.572 54.840 -0.101 0.000 0.752 198 L CB -0.277 41.691 42.059 -0.152 0.000 0.896 198 L HN 0.066 nan 8.230 nan 0.000 0.433 199 I N -0.977 119.552 120.570 -0.069 0.000 2.333 199 I HA -0.220 3.951 4.170 0.001 0.000 0.246 199 I C 2.535 178.606 176.117 -0.076 0.000 1.106 199 I CA 0.976 62.241 61.300 -0.059 0.000 1.411 199 I CB -0.306 37.661 38.000 -0.055 0.000 1.082 199 I HN 0.122 nan 8.210 nan 0.000 0.420 200 K N 1.168 121.522 120.400 -0.077 0.000 2.044 200 K HA -0.178 4.143 4.320 0.001 0.000 0.210 200 K C 1.229 177.761 176.600 -0.114 0.000 1.049 200 K CA 1.863 58.105 56.287 -0.075 0.000 0.927 200 K CB -0.386 32.081 32.500 -0.055 0.000 0.713 200 K HN 0.437 nan 8.250 nan 0.000 0.443 201 N N 0.747 119.344 118.700 -0.172 0.000 2.421 201 N HA 0.010 4.750 4.740 0.001 0.000 0.201 201 N C -0.653 174.562 175.510 -0.491 0.000 1.198 201 N CA 0.026 52.890 53.050 -0.310 0.000 0.838 201 N CB 0.262 38.540 38.487 -0.350 0.000 1.011 201 N HN 0.088 nan 8.380 nan 0.000 0.463 202 K N -0.651 119.582 120.400 -0.277 0.000 3.209 202 K HA -0.233 4.088 4.320 0.001 0.000 0.289 202 K C -0.228 176.284 176.600 -0.148 0.000 1.191 202 K CA 0.518 56.693 56.287 -0.187 0.000 0.851 202 K CB -1.465 30.948 32.500 -0.145 0.000 1.242 202 K HN 0.501 nan 8.250 nan 0.000 0.480 203 H N -0.749 118.317 119.070 -0.008 0.000 2.512 203 H HA 0.202 4.759 4.556 0.001 0.000 0.279 203 H C 0.995 176.336 175.328 0.022 0.000 0.999 203 H CA 0.879 56.933 56.048 0.011 0.000 1.283 203 H CB 0.224 29.991 29.762 0.008 0.000 1.421 203 H HN 0.284 nan 8.280 nan 0.000 0.554 204 M N -0.187 119.470 119.600 0.096 0.000 2.631 204 M HA 0.234 4.715 4.480 0.001 0.000 0.288 204 M C -0.705 175.593 176.300 -0.002 0.000 1.260 204 M CA -0.863 54.466 55.300 0.049 0.000 0.842 204 M CB 2.487 35.111 32.600 0.040 0.000 1.743 204 M HN -0.195 nan 8.290 nan 0.000 0.461 205 N N -0.158 118.531 118.700 -0.019 0.000 2.456 205 N HA 0.520 5.260 4.740 0.001 0.000 0.288 205 N C 0.429 175.907 175.510 -0.054 0.000 1.059 205 N CA 0.122 53.152 53.050 -0.033 0.000 0.946 205 N CB 1.799 40.270 38.487 -0.026 0.000 1.150 205 N HN 0.753 nan 8.380 nan 0.000 0.479 206 A N 1.852 124.643 122.820 -0.048 0.000 1.972 206 A HA -0.132 4.189 4.320 0.001 0.000 0.219 206 A C 0.559 178.109 177.584 -0.057 0.000 1.169 206 A CA 1.555 53.561 52.037 -0.052 0.000 0.635 206 A CB -0.295 18.682 19.000 -0.038 0.000 0.810 206 A HN 0.803 nan 8.150 nan 0.000 0.446 207 D N -0.051 120.320 120.400 -0.048 0.000 3.071 207 D HA 0.135 4.776 4.640 0.001 0.000 0.259 207 D C -0.681 175.586 176.300 -0.055 0.000 1.331 207 D CA -0.134 53.839 54.000 -0.045 0.000 0.861 207 D CB -0.867 39.916 40.800 -0.029 0.000 1.059 207 D HN 0.055 nan 8.370 nan 0.000 0.486 208 T N 1.178 115.682 114.554 -0.084 0.000 2.728 208 T HA 0.361 4.712 4.350 0.001 0.000 0.296 208 T C 0.009 174.635 174.700 -0.123 0.000 0.940 208 T CA -0.637 61.403 62.100 -0.100 0.000 1.013 208 T CB 1.070 69.859 68.868 -0.133 0.000 0.912 208 T HN 0.351 nan 8.240 nan 0.000 0.484 209 D N 1.140 121.490 120.400 -0.084 0.000 2.588 209 D HA 0.197 4.838 4.640 0.001 0.000 0.268 209 D C 1.111 177.370 176.300 -0.068 0.000 1.176 209 D CA -1.025 52.932 54.000 -0.072 0.000 1.080 209 D CB 0.308 41.096 40.800 -0.019 0.000 1.186 209 D HN 0.305 nan 8.370 nan 0.000 0.619 210 Y N -0.094 120.107 120.300 -0.165 0.000 2.114 210 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 210 Y C 2.731 178.611 175.900 -0.034 0.000 1.143 210 Y CA 2.571 60.590 58.100 -0.135 0.000 1.135 210 Y CB -0.531 37.879 38.460 -0.084 0.000 0.980 210 Y HN 0.393 nan 8.280 nan 0.000 0.499 211 S N 0.075 115.885 115.700 0.183 0.000 2.365 211 S HA -0.248 4.223 4.470 0.001 0.000 0.225 211 S C 1.993 176.596 174.600 0.004 0.000 1.039 211 S CA 2.039 60.309 58.200 0.116 0.000 1.033 211 S CB -0.723 62.539 63.200 0.104 0.000 0.887 211 S HN 0.510 nan 8.310 nan 0.000 0.447 212 I N 1.404 121.967 120.570 -0.012 0.000 2.142 212 I HA -0.160 4.011 4.170 0.001 0.000 0.240 212 I C 2.850 178.944 176.117 -0.038 0.000 1.078 212 I CA 1.164 62.452 61.300 -0.021 0.000 1.343 212 I CB -0.657 37.329 38.000 -0.023 0.000 1.046 212 I HN 0.388 nan 8.210 nan 0.000 0.405 213 A N 0.254 123.026 122.820 -0.080 0.000 1.883 213 A HA -0.300 4.021 4.320 0.001 0.000 0.217 213 A C 2.287 179.830 177.584 -0.069 0.000 1.186 213 A CA 2.172 54.168 52.037 -0.069 0.000 0.624 213 A CB -0.766 18.169 19.000 -0.110 0.000 0.822 213 A HN 0.514 nan 8.150 nan 0.000 0.444 214 E N -0.348 119.733 120.200 -0.198 0.000 2.012 214 E HA -0.166 4.185 4.350 0.001 0.000 0.197 214 E C 2.248 178.854 176.600 0.010 0.000 1.007 214 E CA 1.244 57.562 56.400 -0.137 0.000 0.816 214 E CB -0.316 29.252 29.700 -0.221 0.000 0.762 214 E HN 0.522 nan 8.360 nan 0.000 0.451 215 A N 1.155 123.976 122.820 0.002 0.000 1.948 215 A HA -0.209 4.112 4.320 0.001 0.000 0.220 215 A C 2.370 179.971 177.584 0.028 0.000 1.177 215 A CA 2.187 54.237 52.037 0.022 0.000 0.636 215 A CB -0.939 18.071 19.000 0.016 0.000 0.815 215 A HN 0.455 nan 8.150 nan 0.000 0.449 216 A N -1.001 121.840 122.820 0.035 0.000 1.841 216 A HA -0.117 4.204 4.320 0.001 0.000 0.216 216 A C 2.115 179.736 177.584 0.062 0.000 1.199 216 A CA 1.782 53.846 52.037 0.044 0.000 0.621 216 A CB -0.908 18.128 19.000 0.059 0.000 0.835 216 A HN 0.767 nan 8.150 nan 0.000 0.445 217 F N 1.193 121.128 119.950 -0.026 0.000 2.134 217 F HA -0.152 4.376 4.527 0.001 0.000 0.299 217 F C 2.092 177.872 175.800 -0.033 0.000 1.097 217 F CA 2.012 59.999 58.000 -0.023 0.000 1.264 217 F CB -0.320 38.661 39.000 -0.031 0.000 1.001 217 F HN 0.291 nan 8.300 nan 0.000 0.479 218 N N 0.020 118.790 118.700 0.116 0.000 2.381 218 N HA -0.127 4.614 4.740 0.001 0.000 0.182 218 N C 0.946 176.415 175.510 -0.068 0.000 1.025 218 N CA 0.763 53.833 53.050 0.034 0.000 0.888 218 N CB -0.098 38.433 38.487 0.074 0.000 0.965 218 N HN 0.373 nan 8.380 nan 0.000 0.438 219 K N 0.044 120.402 120.400 -0.071 0.000 2.397 219 K HA 0.132 4.452 4.320 0.001 0.000 0.202 219 K C 0.569 177.103 176.600 -0.110 0.000 1.022 219 K CA -0.044 56.200 56.287 -0.072 0.000 1.141 219 K CB 0.930 33.410 32.500 -0.034 0.000 0.857 219 K HN 0.115 nan 8.250 nan 0.000 0.514 220 G N 2.107 110.787 108.800 -0.200 0.000 2.176 220 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 220 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 220 G C 0.367 175.186 174.900 -0.134 0.000 1.024 220 G CA 0.325 45.293 45.100 -0.221 0.000 0.755 220 G HN 0.475 nan 8.290 nan 0.000 0.507 221 E N -0.989 119.155 120.200 -0.093 0.000 2.385 221 E HA 0.151 4.502 4.350 0.001 0.000 0.194 221 E C 0.970 177.564 176.600 -0.010 0.000 1.013 221 E CA 0.922 57.301 56.400 -0.036 0.000 0.866 221 E CB 0.510 30.202 29.700 -0.013 0.000 0.832 221 E HN 0.324 nan 8.360 nan 0.000 0.500 222 T N -1.383 113.165 114.554 -0.010 0.000 2.912 222 T HA 0.453 4.804 4.350 0.001 0.000 0.299 222 T C 0.308 175.050 174.700 0.070 0.000 1.052 222 T CA -0.172 61.966 62.100 0.063 0.000 0.996 222 T CB 1.660 70.611 68.868 0.138 0.000 1.070 222 T HN -0.032 nan 8.240 nan 0.000 0.465 223 A N 4.224 127.108 122.820 0.107 0.000 1.969 223 A HA 0.338 4.658 4.320 0.001 0.000 0.218 223 A C 0.820 178.609 177.584 0.341 0.000 1.169 223 A CA 1.058 53.179 52.037 0.139 0.000 0.635 223 A CB -0.256 18.806 19.000 0.104 0.000 0.810 223 A HN 0.738 nan 8.150 nan 0.000 0.445 224 M N -2.679 117.139 119.600 0.364 0.000 2.575 224 M HA 0.487 4.967 4.480 0.001 0.000 0.284 224 M C -0.685 175.753 176.300 0.230 0.000 1.253 224 M CA -0.229 55.272 55.300 0.334 0.000 0.861 224 M CB 2.591 35.267 32.600 0.126 0.000 1.733 224 M HN 0.045 nan 8.290 nan 0.000 0.462 225 T N 0.993 115.509 114.554 -0.063 0.000 2.816 225 T HA 0.745 5.095 4.350 0.001 0.000 0.299 225 T C -1.949 172.667 174.700 -0.141 0.000 1.230 225 T CA -0.568 61.476 62.100 -0.093 0.000 1.007 225 T CB 1.484 70.185 68.868 -0.278 0.000 1.289 225 T HN 0.555 nan 8.240 nan 0.000 0.508 226 I N 3.605 124.163 120.570 -0.021 0.000 2.418 226 I HA 0.563 4.733 4.170 0.001 0.000 0.287 226 I C -0.428 175.796 176.117 0.178 0.000 1.008 226 I CA -0.707 60.582 61.300 -0.018 0.000 1.104 226 I CB 1.681 39.569 38.000 -0.186 0.000 1.264 226 I HN 0.540 nan 8.210 nan 0.000 0.438 227 N N 2.847 121.584 118.700 0.062 0.000 3.545 227 N HA 0.365 5.106 4.740 0.001 0.000 0.227 227 N C -0.804 174.497 175.510 -0.348 0.000 1.380 227 N CA -0.327 52.735 53.050 0.020 0.000 0.892 227 N CB 2.185 40.673 38.487 0.002 0.000 1.441 227 N HN 0.679 nan 8.380 nan 0.000 0.497 228 G N 0.388 108.552 108.800 -1.060 0.000 2.537 228 G HA2 0.424 4.385 3.960 0.001 0.000 0.297 228 G HA3 0.424 4.385 3.960 0.001 0.000 0.297 228 G C -1.751 172.240 174.900 -1.516 0.000 1.310 228 G CA -0.971 43.203 45.100 -1.542 0.000 1.027 228 G HN 0.350 nan 8.290 nan 0.000 0.505 229 P HA -0.138 nan 4.420 nan 0.000 0.216 229 P C 1.514 178.112 177.300 -1.169 0.000 1.153 229 P CA 1.882 63.799 63.100 -1.971 0.000 0.858 229 P CB -0.080 30.879 31.700 -1.235 0.000 0.789 230 W N 0.137 121.157 121.300 -0.465 0.000 2.359 230 W HA -0.061 4.600 4.660 0.001 0.000 0.275 230 W C 1.647 178.111 176.519 -0.093 0.000 1.217 230 W CA 1.148 58.360 57.345 -0.222 0.000 1.196 230 W CB -1.908 27.465 29.460 -0.145 0.000 1.129 230 W HN -0.103 nan 8.180 nan 0.000 0.566 231 A N -0.917 121.741 122.820 -0.270 0.000 2.267 231 A HA 0.160 4.481 4.320 0.001 0.000 0.213 231 A C 1.482 179.117 177.584 0.085 0.000 1.192 231 A CA 0.322 52.386 52.037 0.044 0.000 0.851 231 A CB -0.984 18.022 19.000 0.009 0.000 0.881 231 A HN 0.340 nan 8.150 nan 0.000 0.494 232 W N 1.286 122.518 121.300 -0.114 0.000 2.378 232 W HA -0.165 4.495 4.660 0.001 0.000 0.313 232 W C 2.792 179.279 176.519 -0.052 0.000 1.197 232 W CA 1.348 58.615 57.345 -0.129 0.000 1.304 232 W CB -1.458 27.988 29.460 -0.024 0.000 1.148 232 W HN 0.522 nan 8.180 nan 0.000 0.494 233 S N -0.007 115.849 115.700 0.260 0.000 2.400 233 S HA -0.230 4.241 4.470 0.001 0.000 0.232 233 S C 1.534 176.210 174.600 0.126 0.000 1.025 233 S CA 1.591 59.899 58.200 0.181 0.000 0.993 233 S CB -1.153 62.134 63.200 0.144 0.000 0.808 233 S HN 0.427 nan 8.310 nan 0.000 0.478 234 N N 0.914 119.683 118.700 0.116 0.000 2.223 234 N HA 0.078 4.819 4.740 0.001 0.000 0.185 234 N C 1.619 177.165 175.510 0.060 0.000 1.016 234 N CA 1.437 54.541 53.050 0.090 0.000 0.863 234 N CB -0.243 38.309 38.487 0.108 0.000 0.983 234 N HN 0.489 nan 8.380 nan 0.000 0.429 235 I N 0.446 121.028 120.570 0.020 0.000 2.400 235 I HA -0.145 4.026 4.170 0.001 0.000 0.248 235 I C 1.452 177.590 176.117 0.035 0.000 1.109 235 I CA 0.699 61.969 61.300 -0.050 0.000 1.425 235 I CB -0.255 37.519 38.000 -0.377 0.000 1.094 235 I HN -0.001 nan 8.210 nan 0.000 0.425 236 D N 1.308 121.771 120.400 0.105 0.000 2.154 236 D HA -0.209 4.432 4.640 0.001 0.000 0.190 236 D C 2.223 178.585 176.300 0.103 0.000 1.003 236 D CA 2.419 56.519 54.000 0.168 0.000 0.849 236 D CB -0.443 40.452 40.800 0.158 0.000 0.942 236 D HN 0.354 nan 8.370 nan 0.000 0.446 237 T N -1.015 113.586 114.554 0.078 0.000 2.821 237 T HA -0.147 4.204 4.350 0.001 0.000 0.267 237 T C 2.047 176.773 174.700 0.043 0.000 1.046 237 T CA 1.634 63.767 62.100 0.056 0.000 1.139 237 T CB -0.609 68.290 68.868 0.052 0.000 0.871 237 T HN 0.212 nan 8.240 nan 0.000 0.454 238 S N 1.432 117.157 115.700 0.042 0.000 2.442 238 S HA -0.062 4.409 4.470 0.001 0.000 0.236 238 S C 1.258 175.869 174.600 0.019 0.000 1.007 238 S CA 1.258 59.472 58.200 0.024 0.000 0.965 238 S CB -0.533 62.677 63.200 0.017 0.000 0.773 238 S HN 0.463 nan 8.310 nan 0.000 0.504 239 K N -0.662 119.764 120.400 0.042 0.000 3.500 239 K HA -0.105 4.216 4.320 0.001 0.000 0.313 239 K C -0.281 176.339 176.600 0.034 0.000 1.338 239 K CA 0.758 57.071 56.287 0.042 0.000 0.963 239 K CB -2.389 30.122 32.500 0.019 0.000 1.267 239 K HN 0.386 nan 8.250 nan 0.000 0.448 240 V N 1.372 121.302 119.914 0.026 0.000 2.814 240 V HA -0.098 4.023 4.120 0.001 0.000 0.307 240 V C 0.907 177.054 176.094 0.088 0.000 1.089 240 V CA 0.347 62.644 62.300 -0.005 0.000 1.212 240 V CB 0.700 32.456 31.823 -0.110 0.000 0.912 240 V HN 0.295 nan 8.190 nan 0.000 0.497 241 N N 3.949 122.656 118.700 0.012 0.000 2.555 241 N HA 0.254 4.995 4.740 0.001 0.000 0.244 241 N C -0.893 174.586 175.510 -0.052 0.000 1.114 241 N CA -0.358 52.673 53.050 -0.030 0.000 0.963 241 N CB -0.068 38.380 38.487 -0.065 0.000 1.276 241 N HN 0.588 nan 8.380 nan 0.000 0.510 242 Y N 0.136 120.340 120.300 -0.160 0.000 2.429 242 Y HA 0.857 5.407 4.550 0.001 0.000 0.342 242 Y C 0.299 175.956 175.900 -0.404 0.000 1.004 242 Y CA -1.496 56.474 58.100 -0.217 0.000 1.075 242 Y CB 0.933 39.393 38.460 -0.001 0.000 1.214 242 Y HN 0.205 nan 8.280 nan 0.000 0.455 243 G N 1.618 109.990 108.800 -0.713 0.000 2.454 243 G HA2 0.604 4.565 3.960 0.001 0.000 0.329 243 G HA3 0.604 4.565 3.960 0.001 0.000 0.329 243 G C -1.867 172.794 174.900 -0.398 0.000 1.177 243 G CA -1.118 43.496 45.100 -0.810 0.000 0.951 243 G HN 0.686 nan 8.290 nan 0.000 0.485 244 V N 0.303 120.129 119.914 -0.146 0.000 2.531 244 V HA 0.776 4.897 4.120 0.001 0.000 0.301 244 V C 0.130 176.275 176.094 0.084 0.000 1.034 244 V CA -0.477 61.828 62.300 0.008 0.000 0.865 244 V CB 1.506 33.264 31.823 -0.109 0.000 0.995 244 V HN 0.960 nan 8.190 nan 0.000 0.424 245 T N 2.550 117.176 114.554 0.121 0.000 2.787 245 T HA 0.564 4.915 4.350 0.001 0.000 0.297 245 T C -0.631 174.069 174.700 -0.000 0.000 1.221 245 T CA -0.345 61.792 62.100 0.061 0.000 1.006 245 T CB 1.871 70.777 68.868 0.063 0.000 1.328 245 T HN 0.356 nan 8.240 nan 0.000 0.509 246 V N 2.860 122.754 119.914 -0.034 0.000 2.928 246 V HA 0.114 4.235 4.120 0.001 0.000 0.307 246 V C 0.627 176.669 176.094 -0.087 0.000 1.105 246 V CA 0.278 62.545 62.300 -0.054 0.000 1.223 246 V CB -0.153 31.633 31.823 -0.063 0.000 0.930 246 V HN 0.633 nan 8.190 nan 0.000 0.499 247 L N 6.207 127.382 121.223 -0.081 0.000 2.417 247 L HA 0.321 4.661 4.340 0.001 0.000 0.268 247 L C -2.027 174.754 176.870 -0.149 0.000 1.158 247 L CA -1.478 53.286 54.840 -0.126 0.000 0.819 247 L CB 0.353 42.383 42.059 -0.049 0.000 1.112 247 L HN 0.490 nan 8.230 nan 0.000 0.458 248 P HA 0.097 nan 4.420 nan 0.000 0.272 248 P C -0.637 176.647 177.300 -0.027 0.000 1.223 248 P CA -0.546 62.368 63.100 -0.310 0.000 0.784 248 P CB 0.371 31.682 31.700 -0.648 0.000 0.923 249 T N -0.708 113.879 114.554 0.054 0.000 2.913 249 T HA 0.437 4.787 4.350 0.001 0.000 0.297 249 T C -0.523 174.405 174.700 0.380 0.000 1.029 249 T CA -0.271 61.931 62.100 0.169 0.000 1.104 249 T CB 0.054 68.950 68.868 0.047 0.000 0.964 249 T HN 0.194 nan 8.240 nan 0.000 0.532 250 F N 1.551 121.574 119.950 0.122 0.000 2.495 250 F HA 0.501 5.029 4.527 0.001 0.000 0.327 250 F C 0.610 176.355 175.800 -0.091 0.000 1.103 250 F CA -1.521 56.460 58.000 -0.031 0.000 0.949 250 F CB 1.463 40.349 39.000 -0.189 0.000 1.142 250 F HN 0.837 nan 8.300 nan 0.000 0.457 251 K N 4.347 124.314 120.400 -0.723 0.000 3.213 251 K HA -0.188 4.133 4.320 0.001 0.000 0.266 251 K C 0.897 177.358 176.600 -0.232 0.000 0.911 251 K CA 0.994 56.969 56.287 -0.519 0.000 0.684 251 K CB -1.438 30.710 32.500 -0.586 0.000 1.402 251 K HN 1.273 nan 8.250 nan 0.000 0.465 252 G N -0.677 108.034 108.800 -0.149 0.000 2.180 252 G HA2 -0.338 3.623 3.960 0.001 0.000 0.263 252 G HA3 -0.338 3.623 3.960 0.001 0.000 0.263 252 G C -0.214 174.658 174.900 -0.048 0.000 0.989 252 G CA 0.578 45.629 45.100 -0.081 0.000 0.692 252 G HN 0.342 nan 8.290 nan 0.000 0.526 253 Q N 0.228 120.012 119.800 -0.027 0.000 2.312 253 Q HA 0.446 4.787 4.340 0.001 0.000 0.263 253 Q C -2.347 173.675 176.000 0.036 0.000 0.995 253 Q CA -2.077 53.725 55.803 -0.002 0.000 0.853 253 Q CB 2.453 31.190 28.738 -0.003 0.000 1.300 253 Q HN 0.269 nan 8.270 nan 0.000 0.448 254 P HA 0.045 nan 4.420 nan 0.000 0.271 254 P C -0.251 177.066 177.300 0.029 0.000 1.216 254 P CA -0.012 63.098 63.100 0.016 0.000 0.776 254 P CB 0.735 32.424 31.700 -0.019 0.000 0.881 255 S N 1.814 117.554 115.700 0.068 0.000 2.566 255 S HA 0.024 4.495 4.470 0.001 0.000 0.280 255 S C 0.590 175.165 174.600 -0.042 0.000 1.343 255 S CA 0.203 58.436 58.200 0.054 0.000 1.036 255 S CB -0.103 63.196 63.200 0.166 0.000 0.866 255 S HN 0.336 nan 8.310 nan 0.000 0.526 256 K N 2.954 123.274 120.400 -0.133 0.000 2.682 256 K HA 0.303 4.623 4.320 0.001 0.000 0.189 256 K C -2.585 173.885 176.600 -0.218 0.000 1.062 256 K CA -1.900 54.283 56.287 -0.173 0.000 0.997 256 K CB 0.833 33.194 32.500 -0.232 0.000 1.405 256 K HN 0.341 nan 8.250 nan 0.000 0.588 257 P HA 0.154 nan 4.420 nan 0.000 0.281 257 P C -0.645 176.632 177.300 -0.038 0.000 1.249 257 P CA -0.504 62.535 63.100 -0.102 0.000 0.810 257 P CB 0.704 32.372 31.700 -0.053 0.000 1.008 258 F N 0.525 120.540 119.950 0.108 0.000 2.504 258 F HA 0.085 4.612 4.527 0.001 0.000 0.369 258 F C 0.752 176.664 175.800 0.186 0.000 1.082 258 F CA 0.153 58.259 58.000 0.177 0.000 1.216 258 F CB 0.098 39.234 39.000 0.227 0.000 1.108 258 F HN -0.028 nan 8.300 nan 0.000 0.554 259 V N 3.176 123.342 119.914 0.420 0.000 2.465 259 V HA 0.632 4.753 4.120 0.001 0.000 0.279 259 V C 0.522 176.825 176.094 0.349 0.000 1.045 259 V CA -0.712 61.779 62.300 0.318 0.000 0.938 259 V CB 1.073 33.065 31.823 0.281 0.000 0.986 259 V HN 0.880 nan 8.190 nan 0.000 0.467 260 G N 3.110 112.075 108.800 0.275 0.000 2.544 260 G HA2 0.575 4.536 3.960 0.001 0.000 0.313 260 G HA3 0.575 4.536 3.960 0.001 0.000 0.313 260 G C -1.096 173.878 174.900 0.124 0.000 1.316 260 G CA -0.428 44.834 45.100 0.269 0.000 0.944 260 G HN 0.546 nan 8.290 nan 0.000 0.489 261 V N 4.034 123.987 119.914 0.065 0.000 2.333 261 V HA 0.206 4.327 4.120 0.001 0.000 0.274 261 V C 0.208 176.293 176.094 -0.016 0.000 1.028 261 V CA -0.837 61.408 62.300 -0.092 0.000 0.851 261 V CB 1.138 32.758 31.823 -0.338 0.000 1.000 261 V HN 0.695 nan 8.190 nan 0.000 0.456 262 L N 6.091 127.292 121.223 -0.036 0.000 2.534 262 L HA 0.285 4.626 4.340 0.001 0.000 0.271 262 L C 0.394 177.263 176.870 -0.003 0.000 1.178 262 L CA 1.131 55.953 54.840 -0.031 0.000 0.907 262 L CB 0.393 42.436 42.059 -0.025 0.000 1.164 262 L HN 0.731 nan 8.230 nan 0.000 0.482 263 S N 3.553 119.225 115.700 -0.047 0.000 2.566 263 S HA 0.864 5.335 4.470 0.001 0.000 0.298 263 S C -0.559 174.080 174.600 0.064 0.000 1.083 263 S CA -0.426 57.735 58.200 -0.066 0.000 0.978 263 S CB 1.815 64.840 63.200 -0.292 0.000 1.073 263 S HN 0.878 nan 8.310 nan 0.000 0.491 264 A N 1.659 124.569 122.820 0.148 0.000 2.273 264 A HA 0.725 5.046 4.320 0.001 0.000 0.320 264 A C 0.372 178.087 177.584 0.218 0.000 1.358 264 A CA -0.569 51.456 52.037 -0.020 0.000 0.910 264 A CB -0.097 18.809 19.000 -0.157 0.000 1.159 264 A HN 0.875 nan 8.150 nan 0.000 0.526 265 G N 1.115 110.121 108.800 0.344 0.000 2.434 265 G HA2 0.608 4.569 3.960 0.001 0.000 0.330 265 G HA3 0.608 4.569 3.960 0.001 0.000 0.330 265 G C -0.554 174.350 174.900 0.007 0.000 1.155 265 G CA -0.605 44.660 45.100 0.275 0.000 0.917 265 G HN 0.649 nan 8.290 nan 0.000 0.493 266 I N 1.314 121.894 120.570 0.016 0.000 2.433 266 I HA 0.158 4.329 4.170 0.001 0.000 0.292 266 I C -0.307 175.805 176.117 -0.010 0.000 1.001 266 I CA -1.019 60.278 61.300 -0.006 0.000 1.119 266 I CB 1.941 39.972 38.000 0.052 0.000 1.289 266 I HN 0.352 nan 8.210 nan 0.000 0.438 267 N N 3.976 122.670 118.700 -0.010 0.000 2.412 267 N HA 0.020 4.761 4.740 0.001 0.000 0.258 267 N C 0.878 176.378 175.510 -0.018 0.000 1.236 267 N CA 0.486 53.550 53.050 0.024 0.000 0.882 267 N CB 1.532 40.008 38.487 -0.018 0.000 1.066 267 N HN 0.810 nan 8.380 nan 0.000 0.465 268 A N 4.268 127.069 122.820 -0.031 0.000 1.873 268 A HA -0.134 4.186 4.320 0.001 0.000 0.218 268 A C 1.362 178.920 177.584 -0.043 0.000 1.193 268 A CA 2.091 54.106 52.037 -0.037 0.000 0.629 268 A CB -0.701 18.267 19.000 -0.053 0.000 0.826 268 A HN 0.754 nan 8.150 nan 0.000 0.447 269 A N -0.418 122.363 122.820 -0.066 0.000 3.012 269 A HA 0.521 4.842 4.320 0.001 0.000 0.295 269 A C 0.634 178.182 177.584 -0.061 0.000 1.338 269 A CA 0.436 52.436 52.037 -0.062 0.000 0.981 269 A CB -0.645 18.310 19.000 -0.076 0.000 1.091 269 A HN 0.404 nan 8.150 nan 0.000 0.602 270 S N 1.357 117.027 115.700 -0.050 0.000 2.499 270 S HA 0.360 4.831 4.470 0.001 0.000 0.275 270 S C -0.720 173.859 174.600 -0.035 0.000 1.257 270 S CA -1.240 56.930 58.200 -0.050 0.000 1.050 270 S CB 0.759 63.931 63.200 -0.045 0.000 0.937 270 S HN 0.396 nan 8.310 nan 0.000 0.490 271 P HA -0.080 nan 4.420 nan 0.000 0.218 271 P C -0.304 176.988 177.300 -0.013 0.000 1.148 271 P CA 0.923 64.008 63.100 -0.025 0.000 0.822 271 P CB -0.060 31.624 31.700 -0.027 0.000 0.784 272 N N 0.766 119.458 118.700 -0.013 0.000 2.918 272 N HA 0.100 4.840 4.740 0.001 0.000 0.247 272 N C 0.855 176.371 175.510 0.010 0.000 1.117 272 N CA -0.055 52.997 53.050 0.003 0.000 1.005 272 N CB 1.023 39.512 38.487 0.003 0.000 1.297 272 N HN 0.222 nan 8.380 nan 0.000 0.513 273 K N 1.401 121.810 120.400 0.015 0.000 1.991 273 K HA -0.029 4.292 4.320 0.001 0.000 0.208 273 K C 1.305 177.931 176.600 0.043 0.000 1.038 273 K CA 1.042 57.344 56.287 0.025 0.000 0.943 273 K CB 0.229 32.741 32.500 0.020 0.000 0.736 273 K HN 0.336 nan 8.250 nan 0.000 0.440 274 E N 0.804 121.031 120.200 0.045 0.000 2.274 274 E HA -0.097 4.253 4.350 0.001 0.000 0.194 274 E C 1.945 178.595 176.600 0.082 0.000 0.996 274 E CA 0.430 56.865 56.400 0.058 0.000 0.840 274 E CB 0.104 29.834 29.700 0.050 0.000 0.772 274 E HN 0.183 nan 8.360 nan 0.000 0.491 275 L N 0.193 121.468 121.223 0.087 0.000 2.072 275 L HA -0.124 4.216 4.340 0.001 0.000 0.205 275 L C 2.445 179.391 176.870 0.127 0.000 1.079 275 L CA 0.914 55.840 54.840 0.142 0.000 0.752 275 L CB -0.250 41.886 42.059 0.129 0.000 0.906 275 L HN 0.148 nan 8.230 nan 0.000 0.436 276 A N 0.012 122.870 122.820 0.062 0.000 1.873 276 A HA -0.242 4.078 4.320 0.001 0.000 0.215 276 A C 2.358 179.970 177.584 0.046 0.000 1.186 276 A CA 1.826 53.881 52.037 0.030 0.000 0.616 276 A CB -0.503 18.505 19.000 0.014 0.000 0.823 276 A HN 0.314 nan 8.150 nan 0.000 0.442 277 K N 0.173 120.610 120.400 0.062 0.000 2.034 277 K HA -0.310 4.010 4.320 0.001 0.000 0.214 277 K C 2.000 178.574 176.600 -0.043 0.000 1.051 277 K CA 2.317 58.620 56.287 0.026 0.000 0.931 277 K CB -0.298 32.250 32.500 0.081 0.000 0.715 277 K HN 0.532 nan 8.250 nan 0.000 0.446 278 E N -0.129 120.106 120.200 0.058 0.000 2.097 278 E HA -0.236 4.114 4.350 0.001 0.000 0.196 278 E C 1.891 178.584 176.600 0.156 0.000 1.000 278 E CA 1.702 58.190 56.400 0.147 0.000 0.804 278 E CB -0.451 29.405 29.700 0.261 0.000 0.740 278 E HN 0.434 nan 8.360 nan 0.000 0.454 279 F N 0.588 120.405 119.950 -0.222 0.000 2.113 279 F HA -0.076 4.452 4.527 0.001 0.000 0.297 279 F C 1.735 177.387 175.800 -0.247 0.000 1.103 279 F CA 1.526 59.157 58.000 -0.615 0.000 1.248 279 F CB -0.220 38.208 39.000 -0.954 0.000 0.999 279 F HN 0.042 nan 8.300 nan 0.000 0.475 280 L N 0.036 121.096 121.223 -0.272 0.000 1.973 280 L HA -0.178 4.163 4.340 0.001 0.000 0.208 280 L C 2.471 179.124 176.870 -0.360 0.000 1.073 280 L CA 1.754 56.365 54.840 -0.380 0.000 0.746 280 L CB -1.060 40.705 42.059 -0.490 0.000 0.891 280 L HN 0.062 nan 8.230 nan 0.000 0.433 281 E N 0.314 120.235 120.200 -0.464 0.000 2.130 281 E HA -0.218 4.133 4.350 0.001 0.000 0.196 281 E C 1.349 177.931 176.600 -0.030 0.000 0.998 281 E CA 1.465 57.591 56.400 -0.456 0.000 0.806 281 E CB -0.127 29.176 29.700 -0.662 0.000 0.738 281 E HN 0.493 nan 8.360 nan 0.000 0.459 282 N N -1.621 117.077 118.700 -0.003 0.000 2.197 282 N HA 0.057 4.797 4.740 0.001 0.000 0.201 282 N C 0.407 175.820 175.510 -0.162 0.000 1.148 282 N CA 0.401 53.463 53.050 0.020 0.000 0.883 282 N CB 0.498 39.060 38.487 0.125 0.000 1.012 282 N HN 0.189 nan 8.380 nan 0.000 0.507 283 Y N -0.763 119.423 120.300 -0.191 0.000 2.784 283 Y HA 0.268 4.819 4.550 0.001 0.000 0.267 283 Y C 1.620 177.305 175.900 -0.358 0.000 1.117 283 Y CA -0.263 57.681 58.100 -0.260 0.000 1.231 283 Y CB 0.049 38.318 38.460 -0.320 0.000 1.441 283 Y HN -0.122 nan 8.280 nan 0.000 0.469 284 L N 0.171 121.167 121.223 -0.378 0.000 2.071 284 L HA 0.142 4.482 4.340 0.001 0.000 0.201 284 L C 0.700 177.495 176.870 -0.125 0.000 1.076 284 L CA 1.611 56.288 54.840 -0.272 0.000 0.755 284 L CB -0.482 41.415 42.059 -0.270 0.000 0.915 284 L HN 0.059 nan 8.230 nan 0.000 0.445 285 L N 1.786 122.974 121.223 -0.058 0.000 2.436 285 L HA 0.176 4.516 4.340 0.001 0.000 0.244 285 L C -0.537 176.339 176.870 0.011 0.000 1.396 285 L CA 0.027 54.889 54.840 0.037 0.000 1.217 285 L CB -1.623 40.565 42.059 0.214 0.000 1.420 285 L HN 0.445 nan 8.230 nan 0.000 0.434 286 T N -5.472 109.037 114.554 -0.076 0.000 2.957 286 T HA 0.186 4.537 4.350 0.001 0.000 0.336 286 T C 0.292 174.877 174.700 -0.192 0.000 1.462 286 T CA -0.906 61.132 62.100 -0.103 0.000 1.073 286 T CB 1.694 70.494 68.868 -0.113 0.000 1.319 286 T HN 0.035 nan 8.240 nan 0.000 0.485 287 D N 1.018 121.310 120.400 -0.180 0.000 2.133 287 D HA -0.127 4.513 4.640 0.001 0.000 0.192 287 D C 1.692 177.744 176.300 -0.414 0.000 1.001 287 D CA 2.061 55.875 54.000 -0.310 0.000 0.844 287 D CB -0.017 40.748 40.800 -0.058 0.000 0.944 287 D HN 0.793 nan 8.370 nan 0.000 0.447 288 E N -0.025 120.042 120.200 -0.220 0.000 2.028 288 E HA -0.008 4.342 4.350 0.001 0.000 0.191 288 E C 2.296 178.794 176.600 -0.170 0.000 0.988 288 E CA 1.253 57.557 56.400 -0.160 0.000 0.799 288 E CB -0.757 28.889 29.700 -0.090 0.000 0.755 288 E HN 0.312 nan 8.360 nan 0.000 0.447 289 G N 1.153 109.856 108.800 -0.161 0.000 2.480 289 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 289 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 289 G C 1.568 176.370 174.900 -0.163 0.000 1.200 289 G CA 0.909 45.934 45.100 -0.126 0.000 0.782 289 G HN 0.139 nan 8.290 nan 0.000 0.554 290 L N 0.262 121.329 121.223 -0.259 0.000 2.131 290 L HA -0.065 4.275 4.340 0.001 0.000 0.210 290 L C 2.757 179.447 176.870 -0.300 0.000 1.092 290 L CA 1.496 56.169 54.840 -0.277 0.000 0.759 290 L CB -0.350 41.503 42.059 -0.344 0.000 0.903 290 L HN 0.412 nan 8.230 nan 0.000 0.435 291 E N 0.418 120.345 120.200 -0.454 0.000 2.051 291 E HA -0.250 4.101 4.350 0.001 0.000 0.192 291 E C 2.250 178.819 176.600 -0.052 0.000 0.991 291 E CA 1.300 57.582 56.400 -0.196 0.000 0.799 291 E CB -0.034 29.568 29.700 -0.163 0.000 0.748 291 E HN 0.425 nan 8.360 nan 0.000 0.449 292 A N 0.433 123.213 122.820 -0.067 0.000 1.892 292 A HA -0.195 4.126 4.320 0.001 0.000 0.218 292 A C 2.442 180.012 177.584 -0.025 0.000 1.188 292 A CA 1.863 53.885 52.037 -0.026 0.000 0.631 292 A CB -0.874 18.120 19.000 -0.010 0.000 0.822 292 A HN 0.246 nan 8.150 nan 0.000 0.447 293 V N 0.380 120.270 119.914 -0.039 0.000 2.358 293 V HA -0.234 3.887 4.120 0.001 0.000 0.246 293 V C 2.359 178.438 176.094 -0.024 0.000 1.047 293 V CA 2.279 64.552 62.300 -0.045 0.000 1.035 293 V CB -1.120 30.661 31.823 -0.070 0.000 0.658 293 V HN 0.685 nan 8.190 nan 0.000 0.452 294 N N 0.149 118.858 118.700 0.016 0.000 2.223 294 N HA -0.144 4.597 4.740 0.001 0.000 0.185 294 N C 1.772 177.312 175.510 0.050 0.000 1.016 294 N CA 1.132 54.222 53.050 0.066 0.000 0.863 294 N CB -0.116 38.480 38.487 0.183 0.000 0.983 294 N HN 0.417 nan 8.380 nan 0.000 0.429 295 K N -0.297 120.125 120.400 0.037 0.000 2.148 295 K HA -0.119 4.202 4.320 0.001 0.000 0.204 295 K C 1.098 177.695 176.600 -0.005 0.000 1.050 295 K CA 1.081 57.382 56.287 0.024 0.000 0.942 295 K CB -0.070 32.442 32.500 0.020 0.000 0.724 295 K HN 0.283 nan 8.250 nan 0.000 0.446 296 D N 0.612 120.994 120.400 -0.030 0.000 2.106 296 D HA -0.010 4.630 4.640 0.001 0.000 0.203 296 D C -0.006 176.258 176.300 -0.061 0.000 0.977 296 D CA 1.249 55.208 54.000 -0.069 0.000 0.844 296 D CB 0.452 41.180 40.800 -0.121 0.000 1.002 296 D HN -0.111 nan 8.370 nan 0.000 0.461 297 K N 0.170 120.541 120.400 -0.049 0.000 2.535 297 K HA 0.309 4.629 4.320 0.001 0.000 0.250 297 K C -2.650 173.946 176.600 -0.006 0.000 0.948 297 K CA -1.899 54.370 56.287 -0.028 0.000 0.796 297 K CB 2.710 35.183 32.500 -0.045 0.000 1.216 297 K HN -0.021 nan 8.250 nan 0.000 0.432 298 P HA -0.048 nan 4.420 nan 0.000 0.261 298 P C 0.262 177.566 177.300 0.007 0.000 1.173 298 P CA 0.323 63.445 63.100 0.038 0.000 0.760 298 P CB 0.591 32.331 31.700 0.068 0.000 0.783 299 L N 1.776 123.011 121.223 0.020 0.000 2.509 299 L HA 0.143 4.484 4.340 0.001 0.000 0.222 299 L C 1.661 178.524 176.870 -0.012 0.000 1.123 299 L CA 0.858 55.696 54.840 -0.003 0.000 0.856 299 L CB -0.729 41.341 42.059 0.018 0.000 0.985 299 L HN 0.704 nan 8.230 nan 0.000 0.456 300 G N 0.413 109.214 108.800 0.002 0.000 2.498 300 G HA2 -0.268 3.693 3.960 0.001 0.000 0.245 300 G HA3 -0.268 3.693 3.960 0.001 0.000 0.245 300 G C 0.115 175.033 174.900 0.029 0.000 1.204 300 G CA -0.324 44.771 45.100 -0.008 0.000 0.933 300 G HN 0.472 nan 8.290 nan 0.000 0.574 301 A N -0.511 122.320 122.820 0.019 0.000 2.520 301 A HA 0.615 4.936 4.320 0.001 0.000 0.235 301 A C 0.870 178.467 177.584 0.021 0.000 1.065 301 A CA 1.133 53.179 52.037 0.015 0.000 0.764 301 A CB 0.119 19.120 19.000 0.000 0.000 1.002 301 A HN 2.392 nan 8.150 nan 0.000 0.502 302 V N -1.321 118.618 119.914 0.043 0.000 2.823 302 V HA 0.763 4.884 4.120 0.001 0.000 0.312 302 V C 0.727 176.874 176.094 0.088 0.000 1.072 302 V CA -0.110 62.236 62.300 0.077 0.000 0.937 302 V CB 1.213 33.138 31.823 0.171 0.000 1.013 302 V HN 1.496 nan 8.190 nan 0.000 0.430 303 A N 3.290 126.134 122.820 0.041 0.000 2.119 303 A HA 0.221 4.541 4.320 0.001 0.000 0.217 303 A C 0.958 178.621 177.584 0.131 0.000 1.153 303 A CA 0.758 52.813 52.037 0.029 0.000 0.692 303 A CB -0.451 18.447 19.000 -0.171 0.000 0.799 303 A HN 1.049 nan 8.150 nan 0.000 0.458 304 L N 0.439 121.727 121.223 0.108 0.000 2.313 304 L HA 0.227 4.568 4.340 0.001 0.000 0.282 304 L C 1.054 177.990 176.870 0.109 0.000 1.092 304 L CA 0.066 54.934 54.840 0.047 0.000 0.831 304 L CB 0.587 42.675 42.059 0.047 0.000 1.159 304 L HN 0.241 nan 8.230 nan 0.000 0.442 305 K N 1.608 121.934 120.400 -0.123 0.000 1.991 305 K HA -0.179 4.142 4.320 0.001 0.000 0.212 305 K C 1.966 178.570 176.600 0.007 0.000 1.049 305 K CA 1.951 58.111 56.287 -0.212 0.000 0.932 305 K CB -0.248 31.977 32.500 -0.459 0.000 0.717 305 K HN 0.910 nan 8.250 nan 0.000 0.441 306 S N 0.427 116.122 115.700 -0.007 0.000 2.392 306 S HA -0.250 4.221 4.470 0.001 0.000 0.232 306 S C 1.949 176.635 174.600 0.143 0.000 1.041 306 S CA 1.507 59.736 58.200 0.047 0.000 1.026 306 S CB -0.585 62.630 63.200 0.025 0.000 0.845 306 S HN 0.357 nan 8.310 nan 0.000 0.465 307 Y N 1.822 122.130 120.300 0.014 0.000 2.497 307 Y HA 0.295 4.846 4.550 0.001 0.000 0.265 307 Y C 2.234 178.168 175.900 0.058 0.000 1.111 307 Y CA 0.443 58.560 58.100 0.028 0.000 1.288 307 Y CB -0.081 38.389 38.460 0.017 0.000 1.082 307 Y HN 0.299 nan 8.280 nan 0.000 0.536 308 E N 0.750 121.015 120.200 0.109 0.000 2.107 308 E HA -0.150 4.201 4.350 0.001 0.000 0.191 308 E C 1.671 178.279 176.600 0.013 0.000 0.982 308 E CA 1.779 58.221 56.400 0.072 0.000 0.809 308 E CB -0.152 29.705 29.700 0.261 0.000 0.756 308 E HN 0.541 nan 8.360 nan 0.000 0.459 309 E N 0.078 120.312 120.200 0.057 0.000 2.204 309 E HA -0.169 4.182 4.350 0.001 0.000 0.195 309 E C 1.867 178.443 176.600 -0.041 0.000 0.990 309 E CA 0.874 57.289 56.400 0.025 0.000 0.821 309 E CB 0.016 29.743 29.700 0.046 0.000 0.750 309 E HN 0.240 nan 8.360 nan 0.000 0.477 310 E N 0.814 120.955 120.200 -0.099 0.000 2.015 310 E HA -0.109 4.241 4.350 0.001 0.000 0.191 310 E C 2.197 178.660 176.600 -0.228 0.000 0.991 310 E CA 0.741 57.041 56.400 -0.166 0.000 0.802 310 E CB -0.190 29.380 29.700 -0.217 0.000 0.759 310 E HN 0.270 nan 8.360 nan 0.000 0.447 311 L N 0.454 121.459 121.223 -0.365 0.000 2.191 311 L HA -0.126 4.215 4.340 0.001 0.000 0.212 311 L C 2.308 179.104 176.870 -0.122 0.000 1.103 311 L CA 0.872 55.553 54.840 -0.264 0.000 0.769 311 L CB -0.435 41.453 42.059 -0.285 0.000 0.908 311 L HN 0.050 nan 8.230 nan 0.000 0.438 312 A N -0.150 122.614 122.820 -0.092 0.000 2.168 312 A HA -0.144 4.177 4.320 0.001 0.000 0.215 312 A C 2.143 179.696 177.584 -0.052 0.000 1.152 312 A CA 0.872 52.879 52.037 -0.051 0.000 0.716 312 A CB -0.294 18.689 19.000 -0.027 0.000 0.794 312 A HN 0.313 nan 8.150 nan 0.000 0.465 313 K N 0.188 120.550 120.400 -0.063 0.000 2.360 313 K HA -0.128 4.193 4.320 0.001 0.000 0.201 313 K C 0.125 176.685 176.600 -0.067 0.000 1.046 313 K CA 0.836 57.088 56.287 -0.058 0.000 0.940 313 K CB -0.040 32.426 32.500 -0.057 0.000 0.748 313 K HN 0.396 nan 8.250 nan 0.000 0.465 314 D N 0.738 121.096 120.400 -0.071 0.000 2.339 314 D HA 0.035 4.676 4.640 0.001 0.000 0.241 314 D C -1.607 174.640 176.300 -0.087 0.000 1.183 314 D CA -2.449 51.500 54.000 -0.085 0.000 0.859 314 D CB 1.340 42.098 40.800 -0.069 0.000 1.067 314 D HN -0.085 nan 8.370 nan 0.000 0.484 315 P HA -0.194 nan 4.420 nan 0.000 0.216 315 P C 1.195 178.437 177.300 -0.097 0.000 1.150 315 P CA 1.032 64.075 63.100 -0.094 0.000 0.843 315 P CB 0.467 32.102 31.700 -0.109 0.000 0.787 316 R N -0.279 120.115 120.500 -0.177 0.000 2.094 316 R HA -0.110 4.231 4.340 0.001 0.000 0.239 316 R C 2.672 178.998 176.300 0.044 0.000 1.137 316 R CA 1.526 57.499 56.100 -0.212 0.000 0.943 316 R CB -1.110 28.771 30.300 -0.699 0.000 0.850 316 R HN 0.227 nan 8.270 nan 0.000 0.433 317 I N 0.790 121.411 120.570 0.085 0.000 2.208 317 I HA -0.290 3.881 4.170 0.001 0.000 0.245 317 I C 2.680 178.834 176.117 0.060 0.000 1.097 317 I CA 1.364 62.753 61.300 0.149 0.000 1.363 317 I CB -0.438 37.615 38.000 0.089 0.000 1.051 317 I HN 0.241 nan 8.210 nan 0.000 0.413 318 A N 0.676 123.502 122.820 0.010 0.000 1.908 318 A HA -0.215 4.105 4.320 0.001 0.000 0.218 318 A C 2.540 180.121 177.584 -0.006 0.000 1.181 318 A CA 1.995 54.025 52.037 -0.012 0.000 0.627 318 A CB -0.898 18.088 19.000 -0.024 0.000 0.818 318 A HN 0.449 nan 8.150 nan 0.000 0.445 319 A N -1.267 121.559 122.820 0.011 0.000 1.902 319 A HA -0.095 4.226 4.320 0.001 0.000 0.217 319 A C 2.322 179.927 177.584 0.036 0.000 1.181 319 A CA 2.326 54.374 52.037 0.018 0.000 0.623 319 A CB -1.229 17.787 19.000 0.028 0.000 0.818 319 A HN 0.424 nan 8.150 nan 0.000 0.443 320 T N -0.558 114.046 114.554 0.083 0.000 2.777 320 T HA -0.150 4.200 4.350 0.001 0.000 0.266 320 T C 1.931 176.647 174.700 0.027 0.000 1.040 320 T CA 1.870 64.015 62.100 0.075 0.000 1.141 320 T CB -0.266 68.668 68.868 0.110 0.000 0.868 320 T HN 0.437 nan 8.240 nan 0.000 0.444 321 M N 1.576 121.179 119.600 0.005 0.000 2.149 321 M HA -0.054 4.427 4.480 0.001 0.000 0.261 321 M C 2.010 178.265 176.300 -0.075 0.000 1.064 321 M CA 1.631 56.904 55.300 -0.044 0.000 1.102 321 M CB -0.436 32.103 32.600 -0.101 0.000 1.369 321 M HN 0.251 nan 8.290 nan 0.000 0.408 322 E N -0.481 119.681 120.200 -0.062 0.000 2.051 322 E HA -0.203 4.148 4.350 0.001 0.000 0.192 322 E C 1.564 178.115 176.600 -0.080 0.000 0.991 322 E CA 1.387 57.740 56.400 -0.079 0.000 0.799 322 E CB -0.120 29.546 29.700 -0.056 0.000 0.748 322 E HN 0.591 nan 8.360 nan 0.000 0.449 323 N N 0.157 118.829 118.700 -0.046 0.000 2.453 323 N HA -0.101 4.640 4.740 0.001 0.000 0.183 323 N C 1.421 176.912 175.510 -0.031 0.000 1.041 323 N CA 0.797 53.825 53.050 -0.036 0.000 0.900 323 N CB 0.068 38.547 38.487 -0.013 0.000 0.961 323 N HN 0.202 nan 8.380 nan 0.000 0.443 324 A N 1.483 124.288 122.820 -0.026 0.000 1.841 324 A HA -0.148 4.173 4.320 0.001 0.000 0.214 324 A C 2.171 179.661 177.584 -0.157 0.000 1.195 324 A CA 1.056 53.105 52.037 0.020 0.000 0.611 324 A CB -0.615 18.466 19.000 0.134 0.000 0.835 324 A HN 0.233 nan 8.150 nan 0.000 0.443 325 Q N -0.199 119.381 119.800 -0.367 0.000 2.096 325 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 325 Q C 1.500 177.279 176.000 -0.367 0.000 0.982 325 Q CA 1.754 57.157 55.803 -0.666 0.000 0.850 325 Q CB -0.219 28.212 28.738 -0.512 0.000 0.901 325 Q HN 0.593 nan 8.270 nan 0.000 0.422 326 K N 0.224 120.500 120.400 -0.205 0.000 2.551 326 K HA 0.078 4.399 4.320 0.001 0.000 0.192 326 K C 0.495 177.045 176.600 -0.085 0.000 1.027 326 K CA 0.120 56.332 56.287 -0.125 0.000 1.059 326 K CB 0.412 32.860 32.500 -0.087 0.000 0.831 326 K HN 0.122 nan 8.250 nan 0.000 0.508 327 G N 0.642 109.399 108.800 -0.073 0.000 2.820 327 G HA2 0.210 4.171 3.960 0.001 0.000 0.291 327 G HA3 0.210 4.171 3.960 0.001 0.000 0.291 327 G C -1.435 173.498 174.900 0.054 0.000 1.323 327 G CA -0.512 44.583 45.100 -0.008 0.000 1.055 327 G HN 0.073 nan 8.290 nan 0.000 0.520 328 E N -0.220 120.047 120.200 0.111 0.000 2.115 328 E HA 0.343 4.694 4.350 0.001 0.000 0.282 328 E C -0.133 176.692 176.600 0.375 0.000 0.987 328 E CA -0.472 56.062 56.400 0.225 0.000 0.797 328 E CB 0.823 30.661 29.700 0.231 0.000 1.086 328 E HN 0.260 nan 8.360 nan 0.000 0.397 329 I N 4.425 125.178 120.570 0.305 0.000 2.710 329 I HA -0.044 4.127 4.170 0.001 0.000 0.286 329 I C 0.915 177.298 176.117 0.443 0.000 1.181 329 I CA 0.489 61.978 61.300 0.315 0.000 1.430 329 I CB 0.506 38.593 38.000 0.145 0.000 1.367 329 I HN 0.505 nan 8.210 nan 0.000 0.577 330 M N 8.232 128.135 119.600 0.504 0.000 2.246 330 M HA 0.146 4.627 4.480 0.001 0.000 0.350 330 M C -2.148 174.277 176.300 0.209 0.000 1.406 330 M CA -1.344 54.103 55.300 0.246 0.000 1.089 330 M CB 0.171 32.804 32.600 0.056 0.000 1.782 330 M HN 0.176 nan 8.290 nan 0.000 0.457 331 P HA 0.011 nan 4.420 nan 0.000 0.267 331 P C -0.552 176.650 177.300 -0.164 0.000 1.209 331 P CA -0.042 62.870 63.100 -0.313 0.000 0.763 331 P CB 0.109 31.415 31.700 -0.657 0.000 0.816 332 N N 3.903 122.620 118.700 0.027 0.000 2.623 332 N HA 0.046 4.787 4.740 0.001 0.000 0.263 332 N C -0.047 175.539 175.510 0.126 0.000 1.218 332 N CA -0.219 52.887 53.050 0.094 0.000 0.949 332 N CB -0.864 37.782 38.487 0.264 0.000 1.270 332 N HN 0.396 nan 8.380 nan 0.000 0.507 333 I N -4.827 115.723 120.570 -0.032 0.000 2.569 333 I HA 0.517 4.688 4.170 0.001 0.000 0.296 333 I C -1.813 174.272 176.117 -0.052 0.000 1.028 333 I CA -2.567 58.725 61.300 -0.014 0.000 1.082 333 I CB 2.371 40.264 38.000 -0.180 0.000 1.264 333 I HN -0.317 nan 8.210 nan 0.000 0.429 334 P HA -0.206 nan 4.420 nan 0.000 0.216 334 P C 1.137 178.430 177.300 -0.011 0.000 1.153 334 P CA 1.582 64.682 63.100 -0.000 0.000 0.858 334 P CB 0.125 31.833 31.700 0.013 0.000 0.789 335 Q N -1.194 118.561 119.800 -0.074 0.000 2.308 335 Q HA -0.144 4.197 4.340 0.001 0.000 0.209 335 Q C 2.116 178.155 176.000 0.066 0.000 0.985 335 Q CA 1.245 57.020 55.803 -0.048 0.000 0.881 335 Q CB -0.993 27.625 28.738 -0.200 0.000 0.917 335 Q HN 0.168 nan 8.270 nan 0.000 0.443 336 M N -0.108 119.506 119.600 0.024 0.000 2.446 336 M HA -0.102 4.379 4.480 0.001 0.000 0.263 336 M C 1.234 177.516 176.300 -0.029 0.000 1.066 336 M CA 1.217 56.523 55.300 0.010 0.000 1.087 336 M CB -0.083 32.446 32.600 -0.118 0.000 1.406 336 M HN 0.204 nan 8.290 nan 0.000 0.459 337 S N -0.690 115.096 115.700 0.142 0.000 2.436 337 S HA 0.136 4.606 4.470 0.001 0.000 0.228 337 S C 2.118 176.895 174.600 0.294 0.000 1.014 337 S CA 0.593 58.984 58.200 0.319 0.000 0.950 337 S CB -0.839 62.522 63.200 0.269 0.000 0.784 337 S HN 0.557 nan 8.310 nan 0.000 0.504 338 A N 2.145 125.075 122.820 0.183 0.000 1.858 338 A HA -0.008 4.313 4.320 0.001 0.000 0.216 338 A C 1.805 179.490 177.584 0.168 0.000 1.190 338 A CA 1.436 53.571 52.037 0.164 0.000 0.617 338 A CB -1.208 17.864 19.000 0.120 0.000 0.827 338 A HN 0.429 nan 8.150 nan 0.000 0.443 339 F N -0.511 119.376 119.950 -0.105 0.000 2.048 339 F HA -0.331 4.197 4.527 0.001 0.000 0.296 339 F C 2.087 177.759 175.800 -0.214 0.000 1.109 339 F CA 2.379 60.193 58.000 -0.310 0.000 1.214 339 F CB -0.713 37.881 39.000 -0.678 0.000 0.963 339 F HN 0.457 nan 8.300 nan 0.000 0.491 340 W N -1.898 119.617 121.300 0.358 0.000 2.342 340 W HA -0.221 4.440 4.660 0.001 0.000 0.297 340 W C 2.371 178.924 176.519 0.057 0.000 1.213 340 W CA 1.127 58.602 57.345 0.217 0.000 1.251 340 W CB -0.971 28.566 29.460 0.127 0.000 1.136 340 W HN 0.079 nan 8.180 nan 0.000 0.526 341 Y N 0.068 120.517 120.300 0.247 0.000 2.130 341 Y HA -0.154 4.397 4.550 0.001 0.000 0.287 341 Y C 2.553 178.480 175.900 0.046 0.000 1.124 341 Y CA 1.965 60.145 58.100 0.134 0.000 1.118 341 Y CB -1.164 37.359 38.460 0.105 0.000 0.994 341 Y HN -0.102 nan 8.280 nan 0.000 0.497 342 A N -0.478 122.436 122.820 0.157 0.000 1.873 342 A HA -0.214 4.107 4.320 0.001 0.000 0.218 342 A C 2.330 179.878 177.584 -0.061 0.000 1.193 342 A CA 2.412 54.460 52.037 0.018 0.000 0.629 342 A CB -1.362 17.594 19.000 -0.074 0.000 0.826 342 A HN 0.267 nan 8.150 nan 0.000 0.447 343 V N -0.088 119.716 119.914 -0.182 0.000 2.343 343 V HA -0.258 3.862 4.120 0.001 0.000 0.247 343 V C 2.616 178.706 176.094 -0.007 0.000 1.051 343 V CA 2.288 64.483 62.300 -0.175 0.000 1.036 343 V CB -0.905 30.682 31.823 -0.394 0.000 0.654 343 V HN 0.667 nan 8.190 nan 0.000 0.451 344 R N 0.311 120.836 120.500 0.042 0.000 2.094 344 R HA -0.210 4.131 4.340 0.001 0.000 0.239 344 R C 2.374 178.691 176.300 0.028 0.000 1.137 344 R CA 2.465 58.596 56.100 0.051 0.000 0.943 344 R CB -0.622 29.671 30.300 -0.012 0.000 0.850 344 R HN 0.606 nan 8.270 nan 0.000 0.433 345 T N 0.435 115.005 114.554 0.027 0.000 2.746 345 T HA -0.102 4.248 4.350 0.001 0.000 0.267 345 T C 1.921 176.633 174.700 0.019 0.000 1.039 345 T CA 1.195 63.314 62.100 0.032 0.000 1.142 345 T CB -0.450 68.451 68.868 0.056 0.000 0.866 345 T HN 0.458 nan 8.240 nan 0.000 0.444 346 A N 1.226 124.050 122.820 0.007 0.000 1.892 346 A HA -0.105 4.216 4.320 0.001 0.000 0.218 346 A C 2.634 180.223 177.584 0.007 0.000 1.188 346 A CA 1.749 53.784 52.037 -0.003 0.000 0.631 346 A CB -1.219 17.763 19.000 -0.029 0.000 0.822 346 A HN 0.358 nan 8.150 nan 0.000 0.447 347 V N -0.350 119.577 119.914 0.021 0.000 2.307 347 V HA -0.252 3.868 4.120 0.001 0.000 0.245 347 V C 2.419 178.521 176.094 0.013 0.000 1.045 347 V CA 2.067 64.384 62.300 0.028 0.000 1.024 347 V CB -0.709 31.152 31.823 0.062 0.000 0.651 347 V HN 0.541 nan 8.190 nan 0.000 0.449 348 I N 0.605 121.184 120.570 0.014 0.000 2.091 348 I HA -0.268 3.903 4.170 0.001 0.000 0.239 348 I C 2.335 178.453 176.117 0.002 0.000 1.061 348 I CA 1.835 63.138 61.300 0.005 0.000 1.317 348 I CB -0.684 37.321 38.000 0.008 0.000 1.031 348 I HN 0.314 nan 8.210 nan 0.000 0.401 349 N N 0.687 119.390 118.700 0.006 0.000 2.069 349 N HA -0.181 4.559 4.740 0.001 0.000 0.191 349 N C 1.879 177.389 175.510 -0.000 0.000 1.031 349 N CA 1.842 54.895 53.050 0.004 0.000 0.852 349 N CB -0.639 37.851 38.487 0.006 0.000 1.018 349 N HN 0.444 nan 8.380 nan 0.000 0.423 350 A N 0.621 123.440 122.820 -0.001 0.000 1.930 350 A HA 0.079 4.400 4.320 0.001 0.000 0.217 350 A C 2.316 179.894 177.584 -0.010 0.000 1.175 350 A CA 1.833 53.867 52.037 -0.005 0.000 0.627 350 A CB -0.727 18.270 19.000 -0.004 0.000 0.815 350 A HN 0.343 nan 8.150 nan 0.000 0.443 351 A N 0.425 123.238 122.820 -0.012 0.000 1.825 351 A HA -0.071 4.250 4.320 0.001 0.000 0.214 351 A C 2.455 180.027 177.584 -0.019 0.000 1.206 351 A CA 2.291 54.316 52.037 -0.020 0.000 0.609 351 A CB -1.177 17.810 19.000 -0.023 0.000 0.851 351 A HN 1.055 nan 8.150 nan 0.000 0.445 352 S N -1.516 114.176 115.700 -0.014 0.000 2.547 352 S HA 0.312 4.783 4.470 0.001 0.000 0.235 352 S C 1.417 176.011 174.600 -0.010 0.000 0.980 352 S CA 1.234 59.426 58.200 -0.012 0.000 0.941 352 S CB -0.428 62.767 63.200 -0.009 0.000 0.763 352 S HN 2.095 nan 8.310 nan 0.000 0.532 353 G N 1.449 110.244 108.800 -0.008 0.000 2.157 353 G HA2 -0.297 3.664 3.960 0.001 0.000 0.239 353 G HA3 -0.297 3.664 3.960 0.001 0.000 0.239 353 G C 0.729 175.627 174.900 -0.003 0.000 0.982 353 G CA 0.253 45.349 45.100 -0.007 0.000 0.650 353 G HN 0.524 nan 8.290 nan 0.000 0.527 354 R N -0.135 120.365 120.500 -0.001 0.000 2.235 354 R HA 0.139 4.480 4.340 0.001 0.000 0.213 354 R C 0.951 177.252 176.300 0.002 0.000 1.059 354 R CA 1.329 57.429 56.100 0.001 0.000 0.997 354 R CB 0.021 30.323 30.300 0.004 0.000 0.884 354 R HN 0.591 nan 8.270 nan 0.000 0.462 355 Q N -0.932 118.869 119.800 0.001 0.000 2.501 355 Q HA 0.185 4.526 4.340 0.001 0.000 0.288 355 Q C -0.900 175.100 176.000 0.000 0.000 1.051 355 Q CA -0.711 55.093 55.803 0.001 0.000 0.788 355 Q CB 2.366 31.105 28.738 0.002 0.000 1.469 355 Q HN 0.122 nan 8.270 nan 0.000 0.416 356 T N -2.756 111.799 114.554 0.001 0.000 2.816 356 T HA 0.222 4.573 4.350 0.001 0.000 0.282 356 T C 1.268 175.968 174.700 0.001 0.000 0.993 356 T CA -0.622 61.479 62.100 0.002 0.000 0.994 356 T CB 0.599 69.470 68.868 0.004 0.000 1.025 356 T HN 0.307 nan 8.240 nan 0.000 0.529 357 V N 1.092 121.007 119.914 0.002 0.000 2.332 357 V HA -0.145 3.976 4.120 0.001 0.000 0.248 357 V C 2.575 178.669 176.094 -0.001 0.000 1.055 357 V CA 2.032 64.332 62.300 0.001 0.000 1.038 357 V CB -0.810 31.016 31.823 0.005 0.000 0.651 357 V HN 0.881 nan 8.190 nan 0.000 0.450 358 D N 0.230 120.632 120.400 0.002 0.000 2.097 358 D HA -0.177 4.464 4.640 0.001 0.000 0.195 358 D C 2.246 178.545 176.300 -0.002 0.000 0.989 358 D CA 1.797 55.797 54.000 0.001 0.000 0.827 358 D CB -0.106 40.697 40.800 0.004 0.000 0.966 358 D HN 0.795 nan 8.370 nan 0.000 0.456 359 E N 0.692 120.892 120.200 -0.001 0.000 2.216 359 E HA 0.040 4.391 4.350 0.001 0.000 0.192 359 E C 2.011 178.608 176.600 -0.005 0.000 0.988 359 E CA 0.765 57.164 56.400 -0.002 0.000 0.834 359 E CB -0.036 29.665 29.700 0.001 0.000 0.772 359 E HN 0.097 nan 8.360 nan 0.000 0.479 360 A N 1.982 124.798 122.820 -0.006 0.000 1.873 360 A HA -0.032 4.289 4.320 0.001 0.000 0.215 360 A C 2.249 179.821 177.584 -0.020 0.000 1.186 360 A CA 0.924 52.956 52.037 -0.009 0.000 0.616 360 A CB -0.628 18.368 19.000 -0.007 0.000 0.823 360 A HN 0.270 nan 8.150 nan 0.000 0.442 361 L N -1.066 120.145 121.223 -0.021 0.000 2.465 361 L HA -0.051 4.289 4.340 0.001 0.000 0.224 361 L C 2.431 179.280 176.870 -0.035 0.000 1.145 361 L CA 1.124 55.944 54.840 -0.033 0.000 0.834 361 L CB -0.205 41.839 42.059 -0.025 0.000 0.944 361 L HN 0.439 nan 8.230 nan 0.000 0.451 362 K N -0.046 120.340 120.400 -0.022 0.000 2.116 362 K HA -0.120 4.201 4.320 0.001 0.000 0.203 362 K C 1.525 178.114 176.600 -0.018 0.000 1.052 362 K CA 0.964 57.242 56.287 -0.017 0.000 0.952 362 K CB 0.234 32.730 32.500 -0.007 0.000 0.729 362 K HN 0.174 nan 8.250 nan 0.000 0.446 363 D N 0.570 120.959 120.400 -0.018 0.000 2.144 363 D HA -0.112 4.529 4.640 0.001 0.000 0.200 363 D C 1.738 178.021 176.300 -0.029 0.000 0.978 363 D CA 1.148 55.139 54.000 -0.015 0.000 0.833 363 D CB -0.079 40.717 40.800 -0.008 0.000 0.961 363 D HN 0.305 nan 8.370 nan 0.000 0.470 364 A N 1.235 124.021 122.820 -0.055 0.000 1.877 364 A HA -0.277 4.044 4.320 0.001 0.000 0.216 364 A C 2.201 179.733 177.584 -0.088 0.000 1.186 364 A CA 2.256 54.231 52.037 -0.102 0.000 0.620 364 A CB -0.855 18.041 19.000 -0.174 0.000 0.822 364 A HN 0.263 nan 8.150 nan 0.000 0.443 365 Q N -0.357 119.403 119.800 -0.067 0.000 2.096 365 Q HA -0.194 4.146 4.340 0.001 0.000 0.208 365 Q C 1.834 177.831 176.000 -0.005 0.000 0.993 365 Q CA 2.967 58.746 55.803 -0.039 0.000 0.862 365 Q CB -0.948 27.773 28.738 -0.027 0.000 0.915 365 Q HN 0.503 nan 8.270 nan 0.000 0.416 366 T N 0.092 114.645 114.554 -0.002 0.000 2.732 366 T HA -0.053 4.298 4.350 0.001 0.000 0.261 366 T C 1.476 176.189 174.700 0.021 0.000 1.040 366 T CA 1.035 63.143 62.100 0.014 0.000 1.145 366 T CB -0.288 68.585 68.868 0.010 0.000 0.866 366 T HN 0.316 nan 8.240 nan 0.000 0.427 367 R N 1.047 121.554 120.500 0.012 0.000 2.455 367 R HA 0.002 4.342 4.340 0.001 0.000 0.211 367 R C -0.557 175.770 176.300 0.045 0.000 1.143 367 R CA 0.581 56.693 56.100 0.021 0.000 1.110 367 R CB -0.690 29.618 30.300 0.013 0.000 0.819 367 R HN 0.456 nan 8.270 nan 0.000 0.485 368 I N -0.553 120.056 120.570 0.065 0.000 2.542 368 I HA 0.132 4.302 4.170 0.001 0.000 0.278 368 I C 0.245 176.426 176.117 0.107 0.000 1.069 368 I CA -0.544 60.825 61.300 0.115 0.000 1.100 368 I CB 1.949 40.071 38.000 0.204 0.000 1.204 368 I HN -0.150 nan 8.210 nan 0.000 0.470 369 T N 2.739 117.339 114.554 0.077 0.000 4.252 369 T HA 0.646 4.996 4.350 0.001 0.000 0.227 369 T C 1.140 175.863 174.700 0.038 0.000 0.805 369 T CA 1.154 63.287 62.100 0.055 0.000 1.994 369 T CB 0.433 69.326 68.868 0.041 0.000 2.236 369 T HN 0.869 nan 8.240 nan 0.000 0.337 370 A N 0.016 122.852 122.820 0.027 0.000 4.131 370 A HA 0.060 4.381 4.320 0.001 0.000 0.256 370 A C 1.611 179.201 177.584 0.011 0.000 2.324 370 A CA 1.270 53.319 52.037 0.019 0.000 0.795 370 A CB -1.974 17.038 19.000 0.019 0.000 1.077 370 A HN 1.245 nan 8.150 nan 0.000 0.407 371 A N -0.913 121.912 122.820 0.007 0.000 2.055 371 A HA 0.435 4.755 4.320 0.001 0.000 0.205 371 A C 1.695 179.274 177.584 -0.009 0.000 1.235 371 A CA 1.624 53.661 52.037 -0.001 0.000 0.822 371 A CB -0.094 18.905 19.000 -0.002 0.000 0.903 371 A HN 0.983 nan 8.150 nan 0.000 0.473 372 R N 0.433 120.927 120.500 -0.009 0.000 2.346 372 R HA 0.064 4.405 4.340 0.001 0.000 0.225 372 R C 0.248 176.541 176.300 -0.011 0.000 0.987 372 R CA 0.485 56.571 56.100 -0.023 0.000 1.106 372 R CB -0.488 29.796 30.300 -0.027 0.000 1.090 372 R HN 0.469 nan 8.270 nan 0.000 0.502 373 D N -0.408 119.991 120.400 -0.002 0.000 2.137 373 D HA -0.171 4.469 4.640 0.001 0.000 0.193 373 D C 1.799 178.092 176.300 -0.011 0.000 0.993 373 D CA 2.157 56.156 54.000 -0.002 0.000 0.846 373 D CB -0.330 40.470 40.800 0.001 0.000 0.990 373 D HN 0.408 nan 8.370 nan 0.000 0.448 374 G N 0.110 108.902 108.800 -0.014 0.000 2.418 374 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 374 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 374 G C 1.505 176.388 174.900 -0.029 0.000 1.158 374 G CA 0.762 45.851 45.100 -0.018 0.000 0.771 374 G HN 0.204 nan 8.290 nan 0.000 0.545 375 L N 0.539 121.737 121.223 -0.042 0.000 2.083 375 L HA 0.118 4.459 4.340 0.001 0.000 0.209 375 L C 2.653 179.475 176.870 -0.080 0.000 1.083 375 L CA 1.927 56.725 54.840 -0.069 0.000 0.752 375 L CB -0.644 41.355 42.059 -0.099 0.000 0.899 375 L HN 0.207 nan 8.230 nan 0.000 0.433 376 R N -0.610 119.851 120.500 -0.065 0.000 2.083 376 R HA -0.161 4.180 4.340 0.001 0.000 0.237 376 R C 2.219 178.506 176.300 -0.022 0.000 1.137 376 R CA 1.514 57.588 56.100 -0.044 0.000 0.951 376 R CB -0.448 29.844 30.300 -0.013 0.000 0.851 376 R HN 0.540 nan 8.270 nan 0.000 0.434 377 A N 0.404 123.213 122.820 -0.017 0.000 1.933 377 A HA -0.036 4.285 4.320 0.001 0.000 0.218 377 A C 1.295 178.871 177.584 -0.014 0.000 1.175 377 A CA 0.896 52.926 52.037 -0.010 0.000 0.628 377 A CB -0.391 18.603 19.000 -0.009 0.000 0.814 377 A HN 0.172 nan 8.150 nan 0.000 0.444 381 A N 1.692 124.511 122.820 -0.001 0.000 1.902 381 A HA -0.149 4.171 4.320 0.001 0.000 0.217 381 A C 2.008 179.579 177.584 -0.022 0.000 1.181 381 A CA 1.678 53.707 52.037 -0.013 0.000 0.623 381 A CB -0.442 18.546 19.000 -0.019 0.000 0.818 381 A HN 0.071 nan 8.150 nan 0.000 0.443 382 R N -0.528 119.963 120.500 -0.016 0.000 2.105 382 R HA -0.140 4.200 4.340 0.001 0.000 0.239 382 R C 1.647 177.938 176.300 -0.014 0.000 1.135 382 R CA 1.633 57.715 56.100 -0.030 0.000 0.967 382 R CB -0.211 30.092 30.300 0.005 0.000 0.861 382 R HN 0.558 nan 8.270 nan 0.000 0.442 383 N N -0.257 118.474 118.700 0.052 0.000 2.290 383 N HA -0.089 4.651 4.740 0.001 0.000 0.179 383 N C 1.771 177.330 175.510 0.082 0.000 1.016 383 N CA 0.607 53.730 53.050 0.121 0.000 0.871 383 N CB -0.177 38.371 38.487 0.101 0.000 0.987 383 N HN -0.003 nan 8.380 nan 0.000 0.431 384 V N 1.819 121.751 119.914 0.031 0.000 2.380 384 V HA -0.245 3.876 4.120 0.001 0.000 0.251 384 V C 2.603 178.695 176.094 -0.004 0.000 1.063 384 V CA 2.353 64.662 62.300 0.014 0.000 1.055 384 V CB -0.965 30.858 31.823 -0.001 0.000 0.657 384 V HN 0.545 nan 8.190 nan 0.000 0.455 385 T N -3.370 111.154 114.554 -0.050 0.000 2.962 385 T HA -0.225 4.126 4.350 0.001 0.000 0.270 385 T C 1.767 176.411 174.700 -0.094 0.000 1.088 385 T CA 1.341 63.387 62.100 -0.091 0.000 1.127 385 T CB -0.475 68.307 68.868 -0.143 0.000 0.883 385 T HN 0.573 nan 8.240 nan 0.000 0.493 386 H N 0.400 119.467 119.070 -0.005 0.000 2.389 386 H HA 0.131 4.688 4.556 0.001 0.000 0.299 386 H C 2.197 177.518 175.328 -0.012 0.000 1.081 386 H CA 1.470 57.514 56.048 -0.007 0.000 1.345 386 H CB -0.360 29.398 29.762 -0.006 0.000 1.393 386 H HN 0.345 nan 8.280 nan 0.000 0.520 387 L N 0.669 121.956 121.223 0.106 0.000 2.027 387 L HA -0.102 4.239 4.340 0.001 0.000 0.206 387 L C 2.432 179.316 176.870 0.024 0.000 1.074 387 L CA 1.134 56.002 54.840 0.046 0.000 0.745 387 L CB -0.838 41.236 42.059 0.026 0.000 0.898 387 L HN 0.115 nan 8.230 nan 0.000 0.433 388 L N -0.466 120.766 121.223 0.013 0.000 2.043 388 L HA -0.289 4.052 4.340 0.001 0.000 0.212 388 L C 2.567 179.441 176.870 0.006 0.000 1.075 388 L CA 2.010 56.850 54.840 0.001 0.000 0.752 388 L CB -0.524 41.527 42.059 -0.013 0.000 0.891 388 L HN 0.473 nan 8.230 nan 0.000 0.432 389 Q N -1.441 118.368 119.800 0.015 0.000 2.167 389 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 389 Q C 2.119 178.135 176.000 0.026 0.000 0.970 389 Q CA 1.373 57.190 55.803 0.024 0.000 0.855 389 Q CB 0.061 28.824 28.738 0.042 0.000 0.911 389 Q HN 0.607 nan 8.270 nan 0.000 0.438 390 Q N -0.051 119.765 119.800 0.027 0.000 2.172 390 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 390 Q C 1.648 177.646 176.000 -0.003 0.000 0.964 390 Q CA 0.851 56.659 55.803 0.009 0.000 0.855 390 Q CB 0.069 28.805 28.738 -0.003 0.000 0.918 390 Q HN 0.447 nan 8.270 nan 0.000 0.444 391 E N 0.961 121.160 120.200 -0.002 0.000 2.028 391 E HA -0.044 4.307 4.350 0.001 0.000 0.190 391 E C 2.355 178.953 176.600 -0.003 0.000 0.984 391 E CA 0.505 56.900 56.400 -0.009 0.000 0.800 391 E CB -0.156 29.539 29.700 -0.008 0.000 0.758 391 E HN 0.318 nan 8.360 nan 0.000 0.448 392 L N 1.096 122.323 121.223 0.007 0.000 2.042 392 L HA -0.183 4.157 4.340 0.001 0.000 0.210 392 L C 2.614 179.498 176.870 0.024 0.000 1.076 392 L CA 1.504 56.357 54.840 0.021 0.000 0.749 392 L CB -1.091 40.981 42.059 0.023 0.000 0.893 392 L HN 0.147 nan 8.230 nan 0.000 0.432 393 T N -0.718 113.846 114.554 0.017 0.000 2.597 393 T HA -0.293 4.058 4.350 0.001 0.000 0.267 393 T C 1.739 176.443 174.700 0.007 0.000 1.053 393 T CA 1.937 64.046 62.100 0.015 0.000 1.165 393 T CB -0.284 68.589 68.868 0.008 0.000 0.863 393 T HN 0.282 nan 8.240 nan 0.000 0.427 394 E N 1.542 121.736 120.200 -0.009 0.000 2.070 394 E HA -0.136 4.215 4.350 0.001 0.000 0.197 394 E C 2.238 178.817 176.600 -0.035 0.000 1.004 394 E CA 1.608 57.992 56.400 -0.026 0.000 0.805 394 E CB -0.714 28.963 29.700 -0.037 0.000 0.744 394 E HN 0.462 nan 8.360 nan 0.000 0.451 395 A N 0.527 123.328 122.820 -0.031 0.000 1.865 395 A HA -0.289 4.032 4.320 0.001 0.000 0.217 395 A C 2.296 179.895 177.584 0.025 0.000 1.191 395 A CA 1.986 53.988 52.037 -0.058 0.000 0.623 395 A CB -0.931 18.058 19.000 -0.018 0.000 0.826 395 A HN 0.473 nan 8.150 nan 0.000 0.444 396 Q N 0.174 120.029 119.800 0.091 0.000 2.112 396 Q HA -0.257 4.084 4.340 0.001 0.000 0.206 396 Q C 1.930 177.995 176.000 0.108 0.000 0.987 396 Q CA 2.223 58.111 55.803 0.141 0.000 0.858 396 Q CB -0.171 28.621 28.738 0.090 0.000 0.905 396 Q HN 0.838 nan 8.270 nan 0.000 0.420 397 K N -1.669 118.760 120.400 0.049 0.000 2.418 397 K HA 0.063 4.384 4.320 0.001 0.000 0.195 397 K C 1.809 178.418 176.600 0.015 0.000 1.035 397 K CA 0.851 57.158 56.287 0.034 0.000 1.003 397 K CB -0.005 32.504 32.500 0.016 0.000 0.793 397 K HN 0.166 nan 8.250 nan 0.000 0.494 398 G N 1.621 110.405 108.800 -0.026 0.000 2.434 398 G HA2 -0.204 3.757 3.960 0.001 0.000 0.214 398 G HA3 -0.204 3.757 3.960 0.001 0.000 0.214 398 G C 1.050 175.908 174.900 -0.069 0.000 1.202 398 G CA 0.429 45.471 45.100 -0.097 0.000 0.788 398 G HN 0.159 nan 8.290 nan 0.000 0.539 399 F N 1.053 121.000 119.950 -0.005 0.000 2.069 399 F HA -0.096 4.432 4.527 0.001 0.000 0.298 399 F C 3.128 178.926 175.800 -0.002 0.000 1.113 399 F CA 1.757 59.755 58.000 -0.004 0.000 1.214 399 F CB -0.768 38.229 39.000 -0.004 0.000 0.978 399 F HN 0.156 nan 8.300 nan 0.000 0.474 400 Q N -0.509 119.409 119.800 0.197 0.000 2.234 400 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 400 Q C 1.957 178.002 176.000 0.076 0.000 0.980 400 Q CA 1.479 57.349 55.803 0.111 0.000 0.869 400 Q CB -0.217 28.567 28.738 0.076 0.000 0.912 400 Q HN 0.367 nan 8.270 nan 0.000 0.436 401 D N -0.647 119.789 120.400 0.060 0.000 2.077 401 D HA -0.119 4.521 4.640 0.001 0.000 0.196 401 D C 1.867 178.193 176.300 0.043 0.000 0.986 401 D CA 1.173 55.194 54.000 0.036 0.000 0.829 401 D CB 0.196 41.004 40.800 0.013 0.000 0.983 401 D HN 0.052 nan 8.370 nan 0.000 0.453 402 V N 1.256 121.201 119.914 0.051 0.000 2.343 402 V HA -0.212 3.908 4.120 0.001 0.000 0.247 402 V C 2.495 178.632 176.094 0.073 0.000 1.051 402 V CA 1.828 64.162 62.300 0.056 0.000 1.036 402 V CB -0.643 31.216 31.823 0.060 0.000 0.654 402 V HN 0.249 nan 8.190 nan 0.000 0.451 403 E N 0.472 120.731 120.200 0.099 0.000 2.086 403 E HA -0.324 4.026 4.350 0.001 0.000 0.200 403 E C 2.250 178.881 176.600 0.051 0.000 1.012 403 E CA 1.799 58.243 56.400 0.073 0.000 0.812 403 E CB -0.292 29.451 29.700 0.071 0.000 0.743 403 E HN 0.579 nan 8.360 nan 0.000 0.453 404 A N 1.317 124.167 122.820 0.049 0.000 1.865 404 A HA -0.302 4.019 4.320 0.001 0.000 0.217 404 A C 2.163 179.772 177.584 0.040 0.000 1.191 404 A CA 2.257 54.318 52.037 0.041 0.000 0.623 404 A CB -0.856 18.165 19.000 0.035 0.000 0.826 404 A HN 0.568 nan 8.150 nan 0.000 0.444 405 Q N -0.892 118.930 119.800 0.037 0.000 2.172 405 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 405 Q C 2.110 178.132 176.000 0.037 0.000 0.964 405 Q CA 1.273 57.096 55.803 0.033 0.000 0.855 405 Q CB -0.534 28.218 28.738 0.024 0.000 0.918 405 Q HN 0.511 nan 8.270 nan 0.000 0.444 406 A N 2.083 124.927 122.820 0.040 0.000 1.908 406 A HA -0.092 4.229 4.320 0.001 0.000 0.218 406 A C 2.496 180.104 177.584 0.041 0.000 1.181 406 A CA 1.910 53.970 52.037 0.039 0.000 0.627 406 A CB -0.994 18.031 19.000 0.041 0.000 0.818 406 A HN 0.540 nan 8.150 nan 0.000 0.445 407 A N -0.900 121.946 122.820 0.044 0.000 1.940 407 A HA -0.121 4.200 4.320 0.001 0.000 0.219 407 A C 2.288 179.925 177.584 0.088 0.000 1.176 407 A CA 2.419 54.486 52.037 0.049 0.000 0.631 407 A CB -1.209 17.820 19.000 0.050 0.000 0.814 407 A HN 0.484 nan 8.150 nan 0.000 0.446 408 T N 0.014 114.621 114.554 0.089 0.000 2.812 408 T HA 0.128 4.479 4.350 0.001 0.000 0.264 408 T C 2.230 176.992 174.700 0.103 0.000 1.042 408 T CA 1.221 63.386 62.100 0.109 0.000 1.140 408 T CB -0.406 68.495 68.868 0.054 0.000 0.870 408 T HN 0.578 nan 8.240 nan 0.000 0.445 409 A N 2.175 125.035 122.820 0.066 0.000 1.902 409 A HA -0.157 4.164 4.320 0.001 0.000 0.217 409 A C 2.219 179.839 177.584 0.061 0.000 1.181 409 A CA 1.853 53.922 52.037 0.053 0.000 0.623 409 A CB -0.930 18.091 19.000 0.036 0.000 0.818 409 A HN 0.432 nan 8.150 nan 0.000 0.443 410 N N -1.011 117.721 118.700 0.054 0.000 2.104 410 N HA -0.199 4.541 4.740 0.001 0.000 0.190 410 N C 1.529 177.071 175.510 0.053 0.000 1.024 410 N CA 1.826 54.897 53.050 0.035 0.000 0.853 410 N CB -0.470 38.021 38.487 0.006 0.000 1.008 410 N HN 0.746 nan 8.380 nan 0.000 0.424 411 H N -1.074 117.999 119.070 0.004 0.000 2.289 411 H HA -0.141 4.416 4.556 0.001 0.000 0.294 411 H C 1.650 176.980 175.328 0.003 0.000 1.095 411 H CA 2.323 58.373 56.048 0.004 0.000 1.256 411 H CB -0.122 29.643 29.762 0.004 0.000 1.359 411 H HN 0.205 nan 8.280 nan 0.000 0.487 412 T N 0.444 115.098 114.554 0.167 0.000 2.684 412 T HA -0.104 4.246 4.350 0.001 0.000 0.267 412 T C 1.137 175.875 174.700 0.063 0.000 1.036 412 T CA 0.952 63.106 62.100 0.090 0.000 1.148 412 T CB -0.324 68.575 68.868 0.052 0.000 0.863 412 T HN 0.011 nan 8.240 nan 0.000 0.436 419 S N 0.450 116.155 115.700 0.010 0.000 2.387 419 S HA -0.175 4.296 4.470 0.001 0.000 0.230 419 S C 1.846 176.450 174.600 0.006 0.000 1.035 419 S CA 1.865 60.070 58.200 0.009 0.000 1.014 419 S CB -0.383 62.823 63.200 0.010 0.000 0.836 419 S HN 0.702 nan 8.310 nan 0.000 0.466 420 L N 2.380 123.607 121.223 0.006 0.000 2.056 420 L HA -0.074 4.266 4.340 0.001 0.000 0.207 420 L C 1.551 178.423 176.870 0.003 0.000 1.078 420 L CA 1.889 56.732 54.840 0.004 0.000 0.749 420 L CB -0.990 41.071 42.059 0.004 0.000 0.901 420 L HN 0.101 nan 8.230 nan 0.000 0.433 421 D N -0.070 120.331 120.400 0.003 0.000 2.144 421 D HA -0.132 4.509 4.640 0.001 0.000 0.199 421 D C 2.162 178.463 176.300 0.002 0.000 0.984 421 D CA 1.460 55.461 54.000 0.002 0.000 0.834 421 D CB -0.074 40.727 40.800 0.001 0.000 0.955 421 D HN 0.491 nan 8.370 nan 0.000 0.465 422 A N 0.875 123.697 122.820 0.003 0.000 1.933 422 A HA -0.199 4.122 4.320 0.001 0.000 0.218 422 A C 2.149 179.735 177.584 0.003 0.000 1.175 422 A CA 1.639 53.677 52.037 0.003 0.000 0.628 422 A CB -0.384 18.618 19.000 0.004 0.000 0.814 422 A HN 0.074 nan 8.150 nan 0.000 0.444 423 E N 0.306 120.508 120.200 0.003 0.000 2.072 423 E HA -0.116 4.235 4.350 0.001 0.000 0.191 423 E C 1.964 178.565 176.600 0.002 0.000 0.985 423 E CA 1.552 57.954 56.400 0.003 0.000 0.801 423 E CB -0.189 29.512 29.700 0.003 0.000 0.750 423 E HN 0.604 nan 8.360 nan 0.000 0.452 424 K N -0.129 120.272 120.400 0.002 0.000 2.063 424 K HA -0.120 4.201 4.320 0.001 0.000 0.208 424 K C 2.116 178.716 176.600 0.001 0.000 1.048 424 K CA 1.151 57.439 56.287 0.001 0.000 0.928 424 K CB -0.208 32.292 32.500 0.001 0.000 0.713 424 K HN 0.160 nan 8.250 nan 0.000 0.442 425 A N 1.288 124.109 122.820 0.001 0.000 1.841 425 A HA -0.235 4.086 4.320 0.001 0.000 0.214 425 A C 2.183 179.768 177.584 0.001 0.000 1.195 425 A CA 1.497 53.535 52.037 0.001 0.000 0.611 425 A CB -0.651 18.349 19.000 0.001 0.000 0.835 425 A HN 0.177 nan 8.150 nan 0.000 0.443 426 Q N -0.279 119.521 119.800 0.001 0.000 2.096 426 Q HA -0.143 4.198 4.340 0.001 0.000 0.208 426 Q C 1.977 177.978 176.000 0.001 0.000 0.993 426 Q CA 2.377 58.181 55.803 0.001 0.000 0.862 426 Q CB -0.964 27.775 28.738 0.002 0.000 0.915 426 Q HN 0.603 nan 8.270 nan 0.000 0.416 427 G N -0.558 108.242 108.800 0.001 0.000 2.403 427 G HA2 -0.289 3.671 3.960 0.001 0.000 0.216 427 G HA3 -0.289 3.671 3.960 0.001 0.000 0.216 427 G C 1.302 176.202 174.900 0.000 0.000 1.154 427 G CA 0.875 45.975 45.100 0.000 0.000 0.784 427 G HN 0.510 nan 8.290 nan 0.000 0.538 428 Q N 0.933 120.733 119.800 0.000 0.000 2.167 428 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 428 Q C 2.190 178.190 176.000 0.000 0.000 0.970 428 Q CA 1.999 57.802 55.803 -0.000 0.000 0.855 428 Q CB -0.291 28.447 28.738 -0.000 0.000 0.911 428 Q HN 0.518 nan 8.270 nan 0.000 0.438 429 K N -0.253 120.147 120.400 0.000 0.000 2.155 429 K HA -0.153 4.168 4.320 0.001 0.000 0.203 429 K C 1.901 178.502 176.600 0.001 0.000 1.052 429 K CA 1.179 57.467 56.287 0.001 0.000 0.948 429 K CB 0.004 32.504 32.500 0.001 0.000 0.728 429 K HN 0.047 nan 8.250 nan 0.000 0.448 430 K N 0.853 121.253 120.400 0.000 0.000 1.984 430 K HA -0.054 4.266 4.320 0.001 0.000 0.209 430 K C 1.865 178.464 176.600 -0.001 0.000 1.046 430 K CA 1.573 57.860 56.287 -0.000 0.000 0.934 430 K CB -0.526 31.974 32.500 -0.000 0.000 0.717 430 K HN 0.028 nan 8.250 nan 0.000 0.438 431 V N 2.566 122.479 119.914 -0.001 0.000 2.287 431 V HA -0.278 3.843 4.120 0.001 0.000 0.248 431 V C 2.176 178.268 176.094 -0.003 0.000 1.053 431 V CA 2.360 64.659 62.300 -0.002 0.000 1.027 431 V CB -0.727 31.095 31.823 -0.002 0.000 0.646 431 V HN 0.544 nan 8.190 nan 0.000 0.447 432 E N 0.214 120.413 120.200 -0.002 0.000 2.150 432 E HA -0.294 4.056 4.350 0.001 0.000 0.193 432 E C 2.074 178.674 176.600 -0.001 0.000 0.985 432 E CA 1.453 57.852 56.400 -0.001 0.000 0.814 432 E CB -0.345 29.355 29.700 0.000 0.000 0.752 432 E HN 0.749 nan 8.360 nan 0.000 0.466 433 E N 1.366 121.566 120.200 0.000 0.000 2.058 433 E HA -0.174 4.176 4.350 0.001 0.000 0.194 433 E C 2.251 178.851 176.600 -0.000 0.000 0.997 433 E CA 1.045 57.446 56.400 0.001 0.000 0.801 433 E CB -0.010 29.691 29.700 0.001 0.000 0.746 433 E HN 0.284 nan 8.360 nan 0.000 0.450 434 L N 0.384 121.605 121.223 -0.002 0.000 2.027 434 L HA -0.152 4.188 4.340 0.001 0.000 0.206 434 L C 2.482 179.348 176.870 -0.007 0.000 1.074 434 L CA 1.312 56.150 54.840 -0.004 0.000 0.745 434 L CB -0.479 41.578 42.059 -0.005 0.000 0.898 434 L HN 0.171 nan 8.230 nan 0.000 0.433 435 E N 0.185 120.380 120.200 -0.008 0.000 2.209 435 E HA -0.187 4.164 4.350 0.001 0.000 0.196 435 E C 2.133 178.725 176.600 -0.013 0.000 0.993 435 E CA 0.914 57.306 56.400 -0.012 0.000 0.819 435 E CB -0.213 29.481 29.700 -0.011 0.000 0.745 435 E HN 0.570 nan 8.360 nan 0.000 0.477 436 G N 1.134 109.931 108.800 -0.006 0.000 2.453 436 G HA2 -0.305 3.656 3.960 0.001 0.000 0.215 436 G HA3 -0.305 3.656 3.960 0.001 0.000 0.215 436 G C 1.264 176.163 174.900 -0.002 0.000 1.201 436 G CA 0.816 45.916 45.100 -0.000 0.000 0.784 436 G HN 0.216 nan 8.290 nan 0.000 0.545 437 E N 0.066 120.265 120.200 -0.002 0.000 2.049 437 E HA -0.151 4.200 4.350 0.001 0.000 0.198 437 E C 2.530 179.122 176.600 -0.013 0.000 1.007 437 E CA 1.083 57.482 56.400 -0.002 0.000 0.809 437 E CB -0.235 29.464 29.700 -0.002 0.000 0.749 437 E HN 0.476 nan 8.360 nan 0.000 0.450 438 I N 0.991 121.548 120.570 -0.021 0.000 2.151 438 I HA -0.304 3.866 4.170 0.001 0.000 0.243 438 I C 2.833 178.912 176.117 -0.064 0.000 1.080 438 I CA 1.753 63.032 61.300 -0.035 0.000 1.339 438 I CB -0.703 37.278 38.000 -0.033 0.000 1.039 438 I HN 0.315 nan 8.210 nan 0.000 0.409 439 T N -3.139 111.369 114.554 -0.076 0.000 2.995 439 T HA -0.085 4.265 4.350 0.001 0.000 0.269 439 T C 1.716 176.328 174.700 -0.146 0.000 1.091 439 T CA 1.488 63.494 62.100 -0.156 0.000 1.128 439 T CB -0.384 68.404 68.868 -0.134 0.000 0.891 439 T HN 0.193 nan 8.240 nan 0.000 0.492 440 T N 1.798 116.336 114.554 -0.026 0.000 2.857 440 T HA 0.234 4.585 4.350 0.001 0.000 0.266 440 T C 1.778 176.499 174.700 0.035 0.000 1.048 440 T CA 0.907 63.036 62.100 0.049 0.000 1.139 440 T CB -0.318 68.576 68.868 0.045 0.000 0.874 440 T HN 0.309 nan 8.240 nan 0.000 0.455 441 L N 0.992 122.212 121.223 -0.004 0.000 2.044 441 L HA -0.049 4.292 4.340 0.001 0.000 0.205 441 L C 2.655 179.519 176.870 -0.009 0.000 1.075 441 L CA 0.793 55.633 54.840 0.000 0.000 0.747 441 L CB -0.544 41.511 42.059 -0.007 0.000 0.903 441 L HN 0.178 nan 8.230 nan 0.000 0.435 442 N N -0.118 118.546 118.700 -0.059 0.000 2.091 442 N HA -0.242 4.498 4.740 0.001 0.000 0.193 442 N C 1.778 177.269 175.510 -0.032 0.000 1.021 442 N CA 1.738 54.739 53.050 -0.082 0.000 0.862 442 N CB -0.336 38.053 38.487 -0.164 0.000 1.018 442 N HN 0.517 nan 8.380 nan 0.000 0.429 443 H N 0.369 119.439 119.070 -0.000 0.000 2.326 443 H HA 0.030 4.587 4.556 0.001 0.000 0.301 443 H C 2.058 177.386 175.328 -0.000 0.000 1.081 443 H CA 1.168 57.216 56.048 -0.000 0.000 1.334 443 H CB 0.225 29.986 29.762 -0.000 0.000 1.385 443 H HN 0.152 nan 8.280 nan 0.000 0.504 444 K N 0.650 121.130 120.400 0.133 0.000 2.032 444 K HA -0.166 4.155 4.320 0.001 0.000 0.209 444 K C 2.249 178.878 176.600 0.048 0.000 1.048 444 K CA 1.372 57.701 56.287 0.069 0.000 0.927 444 K CB -0.194 32.334 32.500 0.047 0.000 0.712 444 K HN 0.228 nan 8.250 nan 0.000 0.441 445 L N 1.061 122.307 121.223 0.038 0.000 1.994 445 L HA -0.287 4.053 4.340 0.001 0.000 0.208 445 L C 2.434 179.322 176.870 0.030 0.000 1.071 445 L CA 1.570 56.424 54.840 0.024 0.000 0.745 445 L CB -0.304 41.762 42.059 0.011 0.000 0.892 445 L HN 0.264 nan 8.230 nan 0.000 0.431 446 Q N -0.130 119.696 119.800 0.044 0.000 2.133 446 Q HA -0.273 4.068 4.340 0.001 0.000 0.208 446 Q C 1.846 177.870 176.000 0.040 0.000 0.991 446 Q CA 2.256 58.088 55.803 0.047 0.000 0.867 446 Q CB -0.143 28.643 28.738 0.080 0.000 0.911 446 Q HN 0.655 nan 8.270 nan 0.000 0.417 447 D N -0.288 120.138 120.400 0.043 0.000 2.081 447 D HA -0.145 4.496 4.640 0.001 0.000 0.194 447 D C 1.771 178.082 176.300 0.018 0.000 0.986 447 D CA 1.425 55.440 54.000 0.026 0.000 0.837 447 D CB -0.433 40.380 40.800 0.022 0.000 0.985 447 D HN 0.263 nan 8.370 nan 0.000 0.448 448 A N 0.650 123.481 122.820 0.018 0.000 1.884 448 A HA -0.266 4.054 4.320 0.001 0.000 0.219 448 A C 2.378 179.969 177.584 0.011 0.000 1.197 448 A CA 2.942 54.987 52.037 0.013 0.000 0.637 448 A CB -1.055 17.953 19.000 0.013 0.000 0.827 448 A HN 0.272 nan 8.150 nan 0.000 0.450 449 S N -0.687 115.021 115.700 0.013 0.000 2.356 449 S HA -0.001 4.470 4.470 0.001 0.000 0.223 449 S C 2.139 176.745 174.600 0.010 0.000 1.032 449 S CA 1.517 59.723 58.200 0.011 0.000 1.005 449 S CB -0.559 62.647 63.200 0.011 0.000 0.867 449 S HN 0.987 nan 8.310 nan 0.000 0.449 450 A N 0.327 123.155 122.820 0.013 0.000 2.186 450 A HA -0.020 4.301 4.320 0.001 0.000 0.219 450 A C 1.862 179.452 177.584 0.008 0.000 1.159 450 A CA 1.318 53.362 52.037 0.011 0.000 0.680 450 A CB -0.334 18.675 19.000 0.014 0.000 0.787 450 A HN 0.612 nan 8.150 nan 0.000 0.467 451 E N -0.367 119.838 120.200 0.008 0.000 2.548 451 E HA 0.122 4.473 4.350 0.001 0.000 0.206 451 E C 1.379 177.982 176.600 0.005 0.000 1.005 451 E CA 0.692 57.096 56.400 0.006 0.000 0.951 451 E CB 0.587 30.291 29.700 0.006 0.000 1.035 451 E HN 0.525 nan 8.360 nan 0.000 0.470 452 V N -2.768 117.149 119.914 0.005 0.000 2.672 452 V HA 0.073 4.194 4.120 0.001 0.000 0.242 452 V C 1.834 177.931 176.094 0.004 0.000 1.059 452 V CA 0.650 62.953 62.300 0.004 0.000 1.081 452 V CB -0.222 31.604 31.823 0.004 0.000 0.752 452 V HN -0.006 nan 8.190 nan 0.000 0.472 453 E N 0.711 120.914 120.200 0.004 0.000 2.038 453 E HA -0.176 4.174 4.350 0.001 0.000 0.195 453 E C 2.336 178.938 176.600 0.003 0.000 1.000 453 E CA 1.916 58.318 56.400 0.004 0.000 0.803 453 E CB -0.108 29.595 29.700 0.005 0.000 0.750 453 E HN 0.571 nan 8.360 nan 0.000 0.448 454 R N 0.490 120.992 120.500 0.004 0.000 2.088 454 R HA 0.073 4.414 4.340 0.001 0.000 0.195 454 R C 0.751 177.052 176.300 0.002 0.000 1.137 454 R CA 0.134 56.236 56.100 0.003 0.000 1.057 454 R CB -0.577 29.725 30.300 0.003 0.000 0.748 454 R HN 0.094 nan 8.270 nan 0.000 0.511 455 L N 2.994 124.219 121.223 0.002 0.000 2.865 455 L HA -0.152 4.188 4.340 0.001 0.000 0.283 455 L C 0.607 177.478 176.870 0.002 0.000 1.101 455 L CA 0.786 55.628 54.840 0.002 0.000 1.061 455 L CB -0.622 41.438 42.059 0.002 0.000 1.437 455 L HN 0.583 nan 8.230 nan 0.000 0.460 456 R N 1.626 122.127 120.500 0.002 0.000 3.945 456 R HA -0.060 4.281 4.340 0.001 0.000 0.076 456 R C -0.105 176.196 176.300 0.002 0.000 0.492 456 R CA -0.413 55.688 56.100 0.002 0.000 0.754 456 R CB -0.252 30.049 30.300 0.002 0.000 0.908 456 R HN 0.624 nan 8.270 nan 0.000 0.593 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.341 4.340 0.001 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.002 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535