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 3puj_1_B DATA FIRST_RESID 4 DATA SEQUENCE IGLKAVVGEK IMHDVIKKVK KKGEWKVLVV DQLSMRMLSS CCKMTDIMTE DATA SEQUENCE GITIVEDINK RREPLPSLEA VYLITPSEKS VHSLISDFKD PPTAKYRAAH DATA SEQUENCE VFFTDSCPDA LFNELVKSRA AKVIKTLTEI NIAFLPYESQ VYSLDSADSF DATA SEQUENCE QSFYSPHKAQ MKNPILERLA EQIATLCATL KEYPAVRYRG EYKDNALLAQ DATA SEQUENCE LIQDKLDAYK ADDPTMGEGP DKARSQLLIL DRGFDPSSPV LHELTFQAMS DATA SEQUENCE YDLLPIENDV YKYETXXXXX XXVKEVLLDE DDDLWIALRH KHIAEVSQEV DATA SEQUENCE TRSLKDFSSS KRXXXXXXTT MRDLSQMLKK MPQYQKELSK YSTHLHLAED DATA SEQUENCE CMKHYQGTVD KLCRVEQDLA MGTDAEGEKI KDPMRAIVPI LLDANVSTYD DATA SEQUENCE KIRIILLYIF LKNGITEENL NKLIQHAQIP PEDSEIITNM AHLGVPIVXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXTY QLSRWTPIIK DIMEDTIEDK LDTKHYPYIS DATA SEQUENCE TRSSASFSXX XXXXXXXXXX XXXXXXXXXS GPRLIIFILG GVSLNEMRCA DATA SEQUENCE YEVTQANGKW EVLIGSTHIL TPQKLLDTLK KLNKTDEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.149 176.117 0.054 0.000 1.063 4 I CA 0.000 61.323 61.300 0.038 0.000 1.566 4 I CB 0.000 38.016 38.000 0.027 0.000 1.214 5 G N -0.165 108.676 108.800 0.069 0.000 2.491 5 G HA2 0.431 4.393 3.960 0.003 0.000 0.238 5 G HA3 0.431 4.393 3.960 0.003 0.000 0.238 5 G C 0.936 175.893 174.900 0.094 0.000 1.277 5 G CA 0.488 45.643 45.100 0.092 0.000 0.851 5 G HN 1.093 nan 8.290 nan 0.000 0.573 6 L N 1.475 122.767 121.223 0.115 0.000 2.012 6 L HA -0.096 4.246 4.340 0.003 0.000 0.210 6 L C 2.810 179.777 176.870 0.162 0.000 1.073 6 L CA 2.069 56.991 54.840 0.136 0.000 0.748 6 L CB -0.409 41.749 42.059 0.165 0.000 0.891 6 L HN 0.686 nan 8.230 nan 0.000 0.431 7 K N -0.694 119.795 120.400 0.148 0.000 2.063 7 K HA -0.185 4.137 4.320 0.003 0.000 0.208 7 K C 2.084 178.740 176.600 0.094 0.000 1.048 7 K CA 1.441 57.801 56.287 0.123 0.000 0.928 7 K CB -0.504 32.056 32.500 0.101 0.000 0.713 7 K HN 0.494 nan 8.250 nan 0.000 0.442 8 A N 1.296 124.166 122.820 0.084 0.000 1.851 8 A HA -0.170 4.152 4.320 0.003 0.000 0.216 8 A C 2.450 180.071 177.584 0.062 0.000 1.195 8 A CA 1.837 53.912 52.037 0.064 0.000 0.622 8 A CB -0.977 18.057 19.000 0.057 0.000 0.831 8 A HN 0.071 nan 8.150 nan 0.000 0.444 9 V N -0.198 119.758 119.914 0.070 0.000 2.231 9 V HA -0.315 3.807 4.120 0.003 0.000 0.250 9 V C 2.601 178.743 176.094 0.080 0.000 1.058 9 V CA 2.320 64.660 62.300 0.067 0.000 1.022 9 V CB -1.111 30.757 31.823 0.074 0.000 0.640 9 V HN 0.395 nan 8.190 nan 0.000 0.445 10 V N 0.840 120.822 119.914 0.114 0.000 2.255 10 V HA -0.248 3.874 4.120 0.003 0.000 0.247 10 V C 2.687 178.809 176.094 0.046 0.000 1.051 10 V CA 2.400 64.756 62.300 0.092 0.000 1.018 10 V CB -1.688 30.189 31.823 0.091 0.000 0.641 10 V HN 0.631 nan 8.190 nan 0.000 0.445 11 G N -0.777 108.050 108.800 0.045 0.000 2.469 11 G HA2 -0.305 3.657 3.960 0.003 0.000 0.219 11 G HA3 -0.305 3.657 3.960 0.003 0.000 0.219 11 G C 1.572 176.490 174.900 0.029 0.000 1.150 11 G CA 0.977 46.094 45.100 0.028 0.000 0.763 11 G HN 0.460 nan 8.290 nan 0.000 0.561 12 E N 0.619 120.841 120.200 0.038 0.000 2.031 12 E HA -0.128 4.224 4.350 0.003 0.000 0.193 12 E C 2.378 179.010 176.600 0.054 0.000 0.994 12 E CA 1.142 57.565 56.400 0.039 0.000 0.800 12 E CB -0.334 29.383 29.700 0.028 0.000 0.752 12 E HN 0.523 nan 8.360 nan 0.000 0.447 13 K N 0.333 120.761 120.400 0.047 0.000 2.020 13 K HA -0.181 4.141 4.320 0.003 0.000 0.212 13 K C 2.189 178.830 176.600 0.070 0.000 1.050 13 K CA 1.711 58.036 56.287 0.062 0.000 0.929 13 K CB -0.209 32.324 32.500 0.056 0.000 0.714 13 K HN 0.038 nan 8.250 nan 0.000 0.443 14 I N 1.403 121.990 120.570 0.027 0.000 2.087 14 I HA -0.352 3.820 4.170 0.003 0.000 0.240 14 I C 2.534 178.631 176.117 -0.035 0.000 1.054 14 I CA 1.568 62.857 61.300 -0.017 0.000 1.311 14 I CB -1.295 36.688 38.000 -0.030 0.000 1.024 14 I HN 0.351 nan 8.210 nan 0.000 0.402 15 M N -0.381 119.215 119.600 -0.007 0.000 2.088 15 M HA -0.262 4.220 4.480 0.003 0.000 0.256 15 M C 2.421 178.717 176.300 -0.005 0.000 1.071 15 M CA 1.847 57.139 55.300 -0.013 0.000 1.097 15 M CB -1.776 30.833 32.600 0.015 0.000 1.315 15 M HN 0.397 nan 8.290 nan 0.000 0.406 16 H N 0.249 119.296 119.070 -0.038 0.000 2.256 16 H HA -0.124 4.434 4.556 0.004 0.000 0.301 16 H C 1.125 176.437 175.328 -0.027 0.000 1.062 16 H CA 2.065 58.098 56.048 -0.025 0.000 1.283 16 H CB -0.137 29.623 29.762 -0.003 0.000 1.379 16 H HN 0.244 nan 8.280 nan 0.000 0.493 17 D N -0.366 120.133 120.400 0.166 0.000 2.310 17 D HA -0.054 4.588 4.640 0.003 0.000 0.212 17 D C 1.853 178.137 176.300 -0.026 0.000 0.965 17 D CA 0.625 54.705 54.000 0.134 0.000 0.879 17 D CB 0.424 41.350 40.800 0.209 0.000 0.921 17 D HN 0.198 nan 8.370 nan 0.000 0.510 18 V N -0.454 119.332 119.914 -0.214 0.000 3.449 18 V HA 0.013 4.135 4.120 0.003 0.000 0.208 18 V C 2.083 177.922 176.094 -0.425 0.000 1.269 18 V CA -0.265 61.679 62.300 -0.593 0.000 1.301 18 V CB -0.033 31.361 31.823 -0.715 0.000 1.306 18 V HN -0.045 nan 8.190 nan 0.000 0.531 19 I N 1.155 121.554 120.570 -0.285 0.000 2.052 19 I HA -0.267 3.905 4.170 0.003 0.000 0.235 19 I C 2.411 178.415 176.117 -0.189 0.000 1.046 19 I CA 2.106 63.281 61.300 -0.209 0.000 1.308 19 I CB -1.194 36.725 38.000 -0.135 0.000 1.031 19 I HN 0.376 nan 8.210 nan 0.000 0.395 20 K N 0.294 120.593 120.400 -0.167 0.000 2.148 20 K HA -0.199 4.123 4.320 0.003 0.000 0.204 20 K C 2.057 178.550 176.600 -0.179 0.000 1.050 20 K CA 0.936 57.123 56.287 -0.166 0.000 0.942 20 K CB -0.134 32.273 32.500 -0.155 0.000 0.724 20 K HN 0.032 nan 8.250 nan 0.000 0.446 21 K N 1.198 121.484 120.400 -0.189 0.000 2.152 21 K HA -0.101 4.221 4.320 0.003 0.000 0.206 21 K C 1.585 178.143 176.600 -0.069 0.000 1.048 21 K CA 0.957 57.170 56.287 -0.123 0.000 0.933 21 K CB -0.094 32.376 32.500 -0.049 0.000 0.721 21 K HN -0.005 nan 8.250 nan 0.000 0.447 22 V N -0.076 119.770 119.914 -0.112 0.000 3.643 22 V HA 0.160 4.282 4.120 0.003 0.000 0.280 22 V C -0.266 175.707 176.094 -0.202 0.000 1.351 22 V CA -0.272 61.945 62.300 -0.138 0.000 1.073 22 V CB -0.167 31.555 31.823 -0.170 0.000 0.863 22 V HN 0.168 nan 8.190 nan 0.000 0.436 23 K N 2.535 122.820 120.400 -0.191 0.000 2.416 23 K HA 0.142 4.464 4.320 0.003 0.000 0.283 23 K C 0.006 176.485 176.600 -0.201 0.000 1.037 23 K CA 0.589 56.740 56.287 -0.226 0.000 0.995 23 K CB 0.297 32.658 32.500 -0.231 0.000 0.938 23 K HN 0.318 nan 8.250 nan 0.000 0.475 24 K N 3.208 123.474 120.400 -0.224 0.000 2.168 24 K HA 0.228 4.550 4.320 0.003 0.000 0.239 24 K C 0.744 177.213 176.600 -0.219 0.000 0.999 24 K CA -0.987 55.194 56.287 -0.176 0.000 0.900 24 K CB 0.924 33.346 32.500 -0.130 0.000 1.111 24 K HN 0.405 nan 8.250 nan 0.000 0.452 25 K N 0.258 120.566 120.400 -0.153 0.000 1.973 25 K HA -0.078 4.245 4.320 0.003 0.000 0.212 25 K C 1.484 177.982 176.600 -0.169 0.000 1.047 25 K CA 1.607 57.809 56.287 -0.143 0.000 0.937 25 K CB -0.518 31.933 32.500 -0.080 0.000 0.721 25 K HN 0.812 nan 8.250 nan 0.000 0.440 26 G N 1.771 110.502 108.800 -0.115 0.000 3.936 26 G HA2 0.169 4.132 3.960 0.003 0.000 0.296 26 G HA3 0.169 4.132 3.960 0.003 0.000 0.296 26 G C -0.418 174.450 174.900 -0.054 0.000 1.121 26 G CA -0.261 44.801 45.100 -0.064 0.000 0.899 26 G HN 0.144 nan 8.290 nan 0.000 0.542 27 E N -0.844 119.240 120.200 -0.193 0.000 2.336 27 E HA 0.576 4.928 4.350 0.003 0.000 0.267 27 E C -1.518 174.876 176.600 -0.345 0.000 0.906 27 E CA -0.873 55.457 56.400 -0.117 0.000 0.781 27 E CB 2.070 31.727 29.700 -0.072 0.000 1.261 27 E HN 0.242 nan 8.360 nan 0.000 0.436 28 W N 0.894 122.180 121.300 -0.024 0.000 2.915 28 W HA 0.422 5.086 4.660 0.006 0.000 0.337 28 W C -0.423 176.068 176.519 -0.045 0.000 1.102 28 W CA -0.582 56.741 57.345 -0.038 0.000 1.224 28 W CB 1.599 31.041 29.460 -0.031 0.000 1.416 28 W HN 0.151 nan 8.180 nan 0.000 0.503 29 K N 1.308 121.795 120.400 0.144 0.000 2.328 29 K HA 0.659 4.981 4.320 0.003 0.000 0.246 29 K C -1.067 175.531 176.600 -0.004 0.000 0.955 29 K CA -1.237 55.066 56.287 0.027 0.000 0.817 29 K CB 2.755 35.215 32.500 -0.066 0.000 1.208 29 K HN 0.294 nan 8.250 nan 0.000 0.432 30 V N 3.372 123.222 119.914 -0.107 0.000 2.498 30 V HA 0.289 4.411 4.120 0.003 0.000 0.279 30 V C -0.916 175.024 176.094 -0.256 0.000 1.048 30 V CA -0.732 61.458 62.300 -0.183 0.000 0.967 30 V CB 0.973 32.622 31.823 -0.290 0.000 0.988 30 V HN 0.560 nan 8.190 nan 0.000 0.473 31 L N 7.840 128.949 121.223 -0.190 0.000 2.265 31 L HA 0.578 4.920 4.340 0.003 0.000 0.288 31 L C -0.435 176.294 176.870 -0.235 0.000 1.058 31 L CA 0.326 55.050 54.840 -0.195 0.000 0.809 31 L CB 1.368 43.357 42.059 -0.118 0.000 1.179 31 L HN 0.532 nan 8.230 nan 0.000 0.429 32 V N 6.667 126.385 119.914 -0.326 0.000 2.357 32 V HA 0.582 4.704 4.120 0.003 0.000 0.284 32 V C 0.118 176.132 176.094 -0.133 0.000 1.018 32 V CA -0.254 61.860 62.300 -0.309 0.000 0.841 32 V CB 1.398 32.817 31.823 -0.675 0.000 0.991 32 V HN 0.729 nan 8.190 nan 0.000 0.437 33 V N 2.098 121.981 119.914 -0.051 0.000 3.184 33 V HA 0.979 5.102 4.120 0.003 0.000 0.308 33 V C -0.820 175.299 176.094 0.042 0.000 1.243 33 V CA -0.701 61.603 62.300 0.006 0.000 1.058 33 V CB 2.324 34.144 31.823 -0.005 0.000 1.183 33 V HN 0.819 nan 8.190 nan 0.000 0.471 34 D N -2.303 118.129 120.400 0.053 0.000 2.610 34 D HA 0.273 4.915 4.640 0.003 0.000 0.271 34 D C 0.802 177.134 176.300 0.053 0.000 1.174 34 D CA -0.614 53.425 54.000 0.064 0.000 0.949 34 D CB 1.137 41.990 40.800 0.088 0.000 1.430 34 D HN 0.437 nan 8.370 nan 0.000 0.467 35 Q N -0.205 119.627 119.800 0.054 0.000 2.082 35 Q HA -0.176 4.166 4.340 0.003 0.000 0.211 35 Q C 1.819 177.848 176.000 0.049 0.000 1.002 35 Q CA 1.923 57.755 55.803 0.048 0.000 0.868 35 Q CB -0.375 28.393 28.738 0.050 0.000 0.931 35 Q HN 0.694 nan 8.270 nan 0.000 0.414 36 L N 0.108 121.366 121.223 0.058 0.000 1.961 36 L HA -0.172 4.170 4.340 0.003 0.000 0.209 36 L C 2.722 179.621 176.870 0.048 0.000 1.075 36 L CA 1.495 56.370 54.840 0.058 0.000 0.749 36 L CB -1.065 41.035 42.059 0.068 0.000 0.890 36 L HN 0.253 nan 8.230 nan 0.000 0.433 37 S N -0.074 115.657 115.700 0.051 0.000 2.392 37 S HA -0.317 4.155 4.470 0.003 0.000 0.232 37 S C 1.967 176.580 174.600 0.022 0.000 1.041 37 S CA 1.847 60.069 58.200 0.037 0.000 1.026 37 S CB -0.615 62.615 63.200 0.049 0.000 0.845 37 S HN 0.322 nan 8.310 nan 0.000 0.465 38 M N 2.180 121.795 119.600 0.025 0.000 2.117 38 M HA 0.082 4.564 4.480 0.003 0.000 0.262 38 M C 2.231 178.541 176.300 0.017 0.000 1.065 38 M CA 1.529 56.838 55.300 0.016 0.000 1.114 38 M CB -0.783 31.827 32.600 0.017 0.000 1.361 38 M HN 0.395 nan 8.290 nan 0.000 0.408 39 R N -0.474 120.042 120.500 0.026 0.000 2.103 39 R HA -0.220 4.122 4.340 0.003 0.000 0.242 39 R C 2.337 178.652 176.300 0.026 0.000 1.142 39 R CA 2.223 58.342 56.100 0.031 0.000 0.960 39 R CB -0.446 29.882 30.300 0.047 0.000 0.858 39 R HN 0.579 nan 8.270 nan 0.000 0.439 40 M N 0.402 120.014 119.600 0.019 0.000 2.059 40 M HA -0.192 4.290 4.480 0.003 0.000 0.259 40 M C 2.076 178.377 176.300 0.001 0.000 1.072 40 M CA 1.658 56.961 55.300 0.004 0.000 1.117 40 M CB -0.176 32.410 32.600 -0.025 0.000 1.320 40 M HN 0.292 nan 8.290 nan 0.000 0.408 41 L N -0.011 121.211 121.223 -0.003 0.000 1.997 41 L HA -0.301 4.041 4.340 0.003 0.000 0.216 41 L C 2.493 179.363 176.870 0.000 0.000 1.074 41 L CA 1.993 56.830 54.840 -0.006 0.000 0.763 41 L CB -0.700 41.352 42.059 -0.011 0.000 0.890 41 L HN 0.405 nan 8.230 nan 0.000 0.434 42 S N -1.149 114.553 115.700 0.003 0.000 2.387 42 S HA -0.237 4.236 4.470 0.003 0.000 0.230 42 S C 2.096 176.700 174.600 0.007 0.000 1.035 42 S CA 1.661 59.864 58.200 0.004 0.000 1.014 42 S CB -0.291 62.911 63.200 0.005 0.000 0.836 42 S HN 0.518 nan 8.310 nan 0.000 0.466 43 S N -0.339 115.368 115.700 0.012 0.000 2.414 43 S HA -0.056 4.416 4.470 0.003 0.000 0.227 43 S C 1.731 176.347 174.600 0.027 0.000 1.022 43 S CA 1.120 59.331 58.200 0.018 0.000 0.958 43 S CB -0.333 62.885 63.200 0.030 0.000 0.797 43 S HN 0.676 nan 8.310 nan 0.000 0.493 44 C N 0.153 119.468 119.300 0.024 0.000 2.820 44 C HA 0.542 5.004 4.460 0.003 0.000 0.323 44 C C 0.946 175.950 174.990 0.023 0.000 1.279 44 C CA -1.026 58.011 59.018 0.031 0.000 1.790 44 C CB -0.816 26.941 27.740 0.029 0.000 2.328 44 C HN 0.551 nan 8.230 nan 0.000 0.579 45 C N 1.258 120.565 119.300 0.013 0.000 2.562 45 C HA 0.476 4.938 4.460 0.003 0.000 0.332 45 C C -0.331 174.664 174.990 0.008 0.000 1.201 45 C CA -0.827 58.196 59.018 0.009 0.000 1.803 45 C CB 1.042 28.781 27.740 -0.002 0.000 2.328 45 C HN 0.408 nan 8.230 nan 0.000 0.500 46 K N 2.100 122.505 120.400 0.009 0.000 2.292 46 K HA 0.229 4.551 4.320 0.003 0.000 0.270 46 K C 0.929 177.533 176.600 0.006 0.000 1.062 46 K CA -0.409 55.884 56.287 0.009 0.000 0.916 46 K CB 0.863 33.370 32.500 0.013 0.000 1.166 46 K HN 0.560 nan 8.250 nan 0.000 0.458 47 M N 1.309 120.911 119.600 0.003 0.000 2.146 47 M HA -0.227 4.256 4.480 0.003 0.000 0.256 47 M C 2.162 178.466 176.300 0.006 0.000 1.075 47 M CA 2.259 57.559 55.300 0.000 0.000 1.082 47 M CB -1.368 31.230 32.600 -0.003 0.000 1.355 47 M HN 0.774 nan 8.290 nan 0.000 0.402 48 T N -1.647 112.912 114.554 0.008 0.000 2.665 48 T HA -0.196 4.156 4.350 0.003 0.000 0.268 48 T C 1.457 176.170 174.700 0.022 0.000 1.035 48 T CA 1.798 63.906 62.100 0.013 0.000 1.151 48 T CB -0.599 68.277 68.868 0.012 0.000 0.862 48 T HN 0.374 nan 8.240 nan 0.000 0.438 49 D N 1.222 121.634 120.400 0.020 0.000 2.144 49 D HA -0.022 4.620 4.640 0.003 0.000 0.200 49 D C 2.258 178.572 176.300 0.024 0.000 0.978 49 D CA 0.833 54.846 54.000 0.023 0.000 0.833 49 D CB -0.120 40.689 40.800 0.015 0.000 0.961 49 D HN 0.336 nan 8.370 nan 0.000 0.470 50 I N 1.437 122.016 120.570 0.015 0.000 2.163 50 I HA -0.221 3.951 4.170 0.003 0.000 0.243 50 I C 2.433 178.577 176.117 0.045 0.000 1.085 50 I CA 1.007 62.313 61.300 0.010 0.000 1.347 50 I CB -0.762 37.234 38.000 -0.005 0.000 1.044 50 I HN 0.046 nan 8.210 nan 0.000 0.408 51 M N 0.356 119.990 119.600 0.056 0.000 2.213 51 M HA -0.122 4.360 4.480 0.003 0.000 0.263 51 M C 2.190 178.616 176.300 0.210 0.000 1.062 51 M CA 1.847 57.204 55.300 0.095 0.000 1.105 51 M CB -1.749 30.870 32.600 0.031 0.000 1.385 51 M HN 0.419 nan 8.290 nan 0.000 0.417 52 T N -2.528 112.122 114.554 0.160 0.000 3.113 52 T HA 0.038 4.390 4.350 0.003 0.000 0.256 52 T C 1.053 175.863 174.700 0.184 0.000 1.131 52 T CA 0.543 62.771 62.100 0.213 0.000 1.074 52 T CB -0.035 68.901 68.868 0.114 0.000 0.944 52 T HN 0.238 nan 8.240 nan 0.000 0.516 53 E N 0.841 121.103 120.200 0.102 0.000 2.496 53 E HA 0.352 4.704 4.350 0.003 0.000 0.200 53 E C 1.166 177.680 176.600 -0.143 0.000 1.016 53 E CA 0.174 56.552 56.400 -0.038 0.000 0.962 53 E CB 0.450 30.124 29.700 -0.043 0.000 1.071 53 E HN 0.674 nan 8.360 nan 0.000 0.457 54 G N 0.994 109.703 108.800 -0.151 0.000 2.175 54 G HA2 -0.164 3.798 3.960 0.003 0.000 0.182 54 G HA3 -0.164 3.798 3.960 0.003 0.000 0.182 54 G C 0.031 175.026 174.900 0.158 0.000 1.003 54 G CA -0.568 44.309 45.100 -0.372 0.000 0.666 54 G HN 0.152 nan 8.290 nan 0.000 0.506 55 I N 1.733 122.494 120.570 0.318 0.000 2.339 55 I HA 0.463 4.635 4.170 0.003 0.000 0.290 55 I C 1.261 177.515 176.117 0.230 0.000 0.994 55 I CA 0.279 61.705 61.300 0.211 0.000 1.191 55 I CB 1.122 39.161 38.000 0.064 0.000 1.343 55 I HN 0.079 nan 8.210 nan 0.000 0.458 56 T N 6.437 121.079 114.554 0.147 0.000 3.060 56 T HA 0.376 4.728 4.350 0.003 0.000 0.249 56 T C 0.349 175.024 174.700 -0.042 0.000 1.079 56 T CA 0.311 62.399 62.100 -0.019 0.000 1.013 56 T CB 0.221 69.056 68.868 -0.056 0.000 0.975 56 T HN 0.531 nan 8.240 nan 0.000 0.518 57 I N 0.072 120.629 120.570 -0.021 0.000 2.793 57 I HA 0.360 4.532 4.170 0.003 0.000 0.295 57 I C -2.139 173.951 176.117 -0.046 0.000 1.610 57 I CA -0.964 60.315 61.300 -0.035 0.000 0.986 57 I CB 1.993 39.974 38.000 -0.032 0.000 1.402 57 I HN -0.292 nan 8.210 nan 0.000 0.500 58 V N 5.875 125.764 119.914 -0.042 0.000 2.305 58 V HA 0.443 4.565 4.120 0.003 0.000 0.275 58 V C -0.054 176.016 176.094 -0.041 0.000 1.020 58 V CA -0.623 61.647 62.300 -0.050 0.000 0.811 58 V CB 1.022 32.822 31.823 -0.038 0.000 1.031 58 V HN 0.567 nan 8.190 nan 0.000 0.439 59 E N 2.148 122.316 120.200 -0.053 0.000 2.322 59 E HA 0.310 4.662 4.350 0.003 0.000 0.257 59 E C -0.731 175.859 176.600 -0.016 0.000 1.155 59 E CA -0.427 55.960 56.400 -0.023 0.000 0.936 59 E CB 1.511 31.210 29.700 -0.002 0.000 1.130 59 E HN 0.576 nan 8.360 nan 0.000 0.465 60 D N 1.297 121.704 120.400 0.011 0.000 2.381 60 D HA 0.128 4.770 4.640 0.003 0.000 0.235 60 D C 0.834 177.164 176.300 0.051 0.000 1.068 60 D CA -0.387 53.628 54.000 0.025 0.000 0.832 60 D CB 0.880 41.695 40.800 0.026 0.000 1.101 60 D HN 0.407 nan 8.370 nan 0.000 0.515 61 I N 3.786 124.397 120.570 0.070 0.000 2.423 61 I HA -0.266 3.906 4.170 0.003 0.000 0.254 61 I C 0.911 177.096 176.117 0.112 0.000 1.151 61 I CA 1.182 62.556 61.300 0.123 0.000 1.421 61 I CB 0.186 38.295 38.000 0.182 0.000 1.079 61 I HN 0.352 nan 8.210 nan 0.000 0.431 62 N N -0.386 118.366 118.700 0.086 0.000 2.373 62 N HA 0.036 4.778 4.740 0.003 0.000 0.181 62 N C 0.100 175.645 175.510 0.057 0.000 1.082 62 N CA 0.047 53.143 53.050 0.075 0.000 0.885 62 N CB 0.342 38.871 38.487 0.070 0.000 0.977 62 N HN 0.239 nan 8.380 nan 0.000 0.462 63 K N 0.865 121.295 120.400 0.050 0.000 2.148 63 K HA 0.328 4.650 4.320 0.003 0.000 0.239 63 K C -0.113 176.508 176.600 0.036 0.000 1.018 63 K CA -0.617 55.692 56.287 0.037 0.000 0.923 63 K CB 1.034 33.551 32.500 0.028 0.000 1.117 63 K HN -0.048 nan 8.250 nan 0.000 0.477 64 R N 2.040 122.554 120.500 0.024 0.000 2.248 64 R HA 0.164 4.506 4.340 0.003 0.000 0.328 64 R C -0.155 176.153 176.300 0.015 0.000 1.067 64 R CA -0.002 56.108 56.100 0.016 0.000 0.924 64 R CB 0.551 30.855 30.300 0.007 0.000 1.013 64 R HN 0.396 nan 8.270 nan 0.000 0.454 65 R N 1.358 121.867 120.500 0.015 0.000 2.732 65 R HA 0.254 4.596 4.340 0.003 0.000 0.278 65 R C -0.394 175.898 176.300 -0.014 0.000 0.976 65 R CA -0.953 55.161 56.100 0.023 0.000 0.963 65 R CB 1.551 31.895 30.300 0.075 0.000 1.150 65 R HN 0.355 nan 8.270 nan 0.000 0.478 66 E N 3.184 123.382 120.200 -0.005 0.000 2.227 66 E HA 0.200 4.552 4.350 0.003 0.000 0.282 66 E C -2.172 174.380 176.600 -0.079 0.000 1.015 66 E CA -2.132 54.246 56.400 -0.036 0.000 0.823 66 E CB 1.019 30.711 29.700 -0.013 0.000 1.081 66 E HN 0.309 nan 8.360 nan 0.000 0.396 67 P HA 0.100 nan 4.420 nan 0.000 0.271 67 P C -0.328 176.898 177.300 -0.124 0.000 1.226 67 P CA 0.127 63.069 63.100 -0.264 0.000 0.765 67 P CB 0.444 32.009 31.700 -0.226 0.000 0.835 68 L N 6.237 127.415 121.223 -0.076 0.000 2.581 68 L HA 0.249 4.591 4.340 0.003 0.000 0.241 68 L C -1.288 175.647 176.870 0.108 0.000 1.265 68 L CA -1.738 53.149 54.840 0.079 0.000 0.954 68 L CB 1.473 43.650 42.059 0.197 0.000 1.269 68 L HN 0.167 nan 8.230 nan 0.000 0.475 69 P HA -0.122 nan 4.420 nan 0.000 0.222 69 P C 1.041 178.402 177.300 0.101 0.000 1.142 69 P CA 1.041 64.167 63.100 0.044 0.000 0.788 69 P CB 0.448 32.152 31.700 0.007 0.000 0.767 70 S N -1.145 114.616 115.700 0.101 0.000 2.556 70 S HA 0.202 4.674 4.470 0.003 0.000 0.216 70 S C 0.788 175.463 174.600 0.126 0.000 0.970 70 S CA -0.161 58.100 58.200 0.101 0.000 0.912 70 S CB -0.127 63.118 63.200 0.074 0.000 0.790 70 S HN 0.089 nan 8.310 nan 0.000 0.504 71 L N 1.728 123.050 121.223 0.165 0.000 2.334 71 L HA 0.487 4.829 4.340 0.003 0.000 0.273 71 L C -0.064 176.925 176.870 0.198 0.000 1.013 71 L CA -0.676 54.263 54.840 0.164 0.000 0.816 71 L CB 1.607 43.756 42.059 0.149 0.000 1.278 71 L HN 0.049 nan 8.230 nan 0.000 0.431 72 E N 1.244 121.534 120.200 0.149 0.000 2.266 72 E HA 0.565 4.917 4.350 0.003 0.000 0.277 72 E C -0.688 175.944 176.600 0.054 0.000 1.018 72 E CA -0.593 55.915 56.400 0.180 0.000 0.840 72 E CB 1.841 31.664 29.700 0.206 0.000 1.082 72 E HN 0.620 nan 8.360 nan 0.000 0.395 73 A N 2.431 125.285 122.820 0.056 0.000 2.318 73 A HA 0.449 4.771 4.320 0.003 0.000 0.324 73 A C -0.627 176.951 177.584 -0.010 0.000 1.170 73 A CA -0.692 51.201 52.037 -0.239 0.000 0.810 73 A CB 1.007 19.541 19.000 -0.777 0.000 1.198 73 A HN 0.393 nan 8.150 nan 0.000 0.484 74 V N 3.420 123.259 119.914 -0.125 0.000 2.348 74 V HA 0.185 4.307 4.120 0.003 0.000 0.270 74 V C -1.089 174.975 176.094 -0.050 0.000 1.037 74 V CA -0.183 62.134 62.300 0.028 0.000 0.872 74 V CB -0.162 31.627 31.823 -0.055 0.000 1.002 74 V HN 0.713 nan 8.190 nan 0.000 0.464 75 Y N 5.157 125.511 120.300 0.090 0.000 2.477 75 Y HA 0.436 4.993 4.550 0.011 0.000 0.349 75 Y C 0.075 176.004 175.900 0.049 0.000 0.977 75 Y CA -0.591 57.532 58.100 0.038 0.000 1.214 75 Y CB 1.188 39.648 38.460 -0.000 0.000 1.124 75 Y HN 0.522 nan 8.280 nan 0.000 0.521 76 L N 7.579 128.867 121.223 0.108 0.000 2.360 76 L HA 0.522 4.864 4.340 0.003 0.000 0.265 76 L C -0.572 176.348 176.870 0.084 0.000 1.066 76 L CA -0.396 54.495 54.840 0.085 0.000 0.929 76 L CB -0.447 41.612 42.059 -0.001 0.000 1.306 76 L HN 0.528 nan 8.230 nan 0.000 0.434 77 I N -1.107 119.517 120.570 0.090 0.000 2.892 77 I HA 0.571 4.743 4.170 0.003 0.000 0.306 77 I C -0.092 176.140 176.117 0.191 0.000 1.078 77 I CA -0.667 60.704 61.300 0.119 0.000 1.032 77 I CB 2.121 40.202 38.000 0.135 0.000 1.229 77 I HN 0.094 nan 8.210 nan 0.000 0.435 78 T N 4.646 119.315 114.554 0.192 0.000 2.930 78 T HA 0.211 4.563 4.350 0.003 0.000 0.306 78 T C -2.123 172.769 174.700 0.319 0.000 1.045 78 T CA -0.523 61.709 62.100 0.221 0.000 1.134 78 T CB 0.385 69.337 68.868 0.141 0.000 0.961 78 T HN 0.526 nan 8.240 nan 0.000 0.545 79 P HA 0.077 nan 4.420 nan 0.000 0.237 79 P C -0.186 177.156 177.300 0.070 0.000 1.701 79 P CA -0.033 63.161 63.100 0.157 0.000 0.955 79 P CB -0.330 31.274 31.700 -0.160 0.000 1.937 80 S N 0.195 115.963 115.700 0.113 0.000 2.565 80 S HA 0.071 4.543 4.470 0.003 0.000 0.274 80 S C 1.486 176.070 174.600 -0.027 0.000 1.309 80 S CA -0.482 57.746 58.200 0.046 0.000 1.043 80 S CB 0.822 64.063 63.200 0.068 0.000 0.939 80 S HN 0.258 nan 8.310 nan 0.000 0.504 81 E N 3.206 123.354 120.200 -0.088 0.000 2.171 81 E HA -0.190 4.162 4.350 0.003 0.000 0.197 81 E C 1.527 177.910 176.600 -0.362 0.000 0.997 81 E CA 1.440 57.680 56.400 -0.267 0.000 0.810 81 E CB 0.045 29.647 29.700 -0.164 0.000 0.738 81 E HN 0.687 nan 8.360 nan 0.000 0.467 82 K N -0.258 120.091 120.400 -0.086 0.000 2.021 82 K HA -0.017 4.305 4.320 0.003 0.000 0.205 82 K C 2.415 179.054 176.600 0.064 0.000 1.047 82 K CA 1.197 57.502 56.287 0.030 0.000 0.943 82 K CB -0.090 32.452 32.500 0.071 0.000 0.725 82 K HN -0.045 nan 8.250 nan 0.000 0.439 83 S N 1.076 116.820 115.700 0.074 0.000 2.365 83 S HA -0.143 4.329 4.470 0.003 0.000 0.225 83 S C 2.162 176.842 174.600 0.134 0.000 1.039 83 S CA 1.422 59.696 58.200 0.125 0.000 1.033 83 S CB -0.308 62.983 63.200 0.151 0.000 0.887 83 S HN 0.046 nan 8.310 nan 0.000 0.447 84 V N 1.392 121.367 119.914 0.102 0.000 2.295 84 V HA -0.213 3.909 4.120 0.003 0.000 0.246 84 V C 1.983 178.158 176.094 0.135 0.000 1.049 84 V CA 1.843 64.213 62.300 0.116 0.000 1.024 84 V CB -0.905 30.964 31.823 0.077 0.000 0.648 84 V HN 0.601 nan 8.190 nan 0.000 0.447 85 H N -0.160 118.961 119.070 0.084 0.000 2.387 85 H HA -0.151 4.406 4.556 0.002 0.000 0.299 85 H C 2.537 177.910 175.328 0.074 0.000 1.099 85 H CA 1.341 57.429 56.048 0.066 0.000 1.315 85 H CB 0.043 29.840 29.762 0.058 0.000 1.380 85 H HN 0.402 nan 8.280 nan 0.000 0.513 86 S N 0.909 116.738 115.700 0.215 0.000 2.353 86 S HA -0.177 4.295 4.470 0.003 0.000 0.222 86 S C 2.169 176.874 174.600 0.176 0.000 1.035 86 S CA 0.956 59.261 58.200 0.174 0.000 1.025 86 S CB -0.498 62.807 63.200 0.175 0.000 0.902 86 S HN 0.306 nan 8.310 nan 0.000 0.440 87 L N 1.417 122.731 121.223 0.151 0.000 1.997 87 L HA -0.226 4.116 4.340 0.003 0.000 0.216 87 L C 2.163 179.130 176.870 0.162 0.000 1.074 87 L CA 1.718 56.591 54.840 0.055 0.000 0.763 87 L CB -0.448 41.529 42.059 -0.137 0.000 0.890 87 L HN 0.333 nan 8.230 nan 0.000 0.434 88 I N -0.404 120.247 120.570 0.135 0.000 2.127 88 I HA -0.351 3.821 4.170 0.003 0.000 0.241 88 I C 2.712 178.938 176.117 0.181 0.000 1.075 88 I CA 1.700 63.086 61.300 0.145 0.000 1.334 88 I CB -0.612 37.455 38.000 0.110 0.000 1.040 88 I HN 0.431 nan 8.210 nan 0.000 0.405 89 S N 0.189 115.966 115.700 0.129 0.000 2.419 89 S HA -0.209 4.263 4.470 0.003 0.000 0.235 89 S C 1.428 176.049 174.600 0.035 0.000 1.019 89 S CA 1.442 59.688 58.200 0.076 0.000 0.982 89 S CB -0.617 62.616 63.200 0.055 0.000 0.789 89 S HN 0.379 nan 8.310 nan 0.000 0.490 90 D N 0.593 121.018 120.400 0.041 0.000 2.384 90 D HA 0.056 4.698 4.640 0.003 0.000 0.222 90 D C 0.339 176.271 176.300 -0.614 0.000 0.976 90 D CA 0.791 54.649 54.000 -0.237 0.000 0.915 90 D CB -0.208 40.499 40.800 -0.154 0.000 0.896 90 D HN 0.619 nan 8.370 nan 0.000 0.523 91 F N -1.194 118.763 119.950 0.012 0.000 2.915 91 F HA 0.228 4.763 4.527 0.015 0.000 0.347 91 F C 1.764 177.560 175.800 -0.008 0.000 1.104 91 F CA -0.638 57.363 58.000 0.001 0.000 1.126 91 F CB 0.164 39.167 39.000 0.004 0.000 1.145 91 F HN -0.274 nan 8.300 nan 0.000 0.541 92 K N 1.024 121.504 120.400 0.132 0.000 2.034 92 K HA -0.178 4.144 4.320 0.003 0.000 0.214 92 K C -0.420 176.208 176.600 0.047 0.000 1.051 92 K CA 1.940 58.271 56.287 0.073 0.000 0.931 92 K CB -0.188 32.336 32.500 0.039 0.000 0.715 92 K HN 0.058 nan 8.250 nan 0.000 0.446 93 D N 0.563 120.975 120.400 0.021 0.000 2.280 93 D HA 0.095 4.737 4.640 0.003 0.000 0.243 93 D C -1.678 174.629 176.300 0.011 0.000 1.129 93 D CA -2.067 51.937 54.000 0.007 0.000 0.848 93 D CB 1.673 42.465 40.800 -0.013 0.000 1.107 93 D HN 0.071 nan 8.370 nan 0.000 0.471 94 P HA -0.114 nan 4.420 nan 0.000 0.216 94 P C -1.245 176.060 177.300 0.009 0.000 1.150 94 P CA 1.278 64.398 63.100 0.032 0.000 0.837 94 P CB -0.640 31.077 31.700 0.030 0.000 0.786 95 P HA -0.086 nan 4.420 nan 0.000 0.217 95 P C 1.515 178.791 177.300 -0.039 0.000 1.154 95 P CA 1.891 64.981 63.100 -0.016 0.000 0.841 95 P CB -0.891 30.800 31.700 -0.015 0.000 0.788 96 T N -2.741 111.782 114.554 -0.052 0.000 3.160 96 T HA 0.308 4.660 4.350 0.003 0.000 0.257 96 T C 0.993 175.603 174.700 -0.151 0.000 1.147 96 T CA -0.004 62.043 62.100 -0.089 0.000 1.064 96 T CB -1.124 67.697 68.868 -0.080 0.000 0.949 96 T HN 0.175 nan 8.240 nan 0.000 0.526 97 A N 2.302 125.047 122.820 -0.126 0.000 2.558 97 A HA 0.092 4.414 4.320 0.003 0.000 0.262 97 A C 1.658 179.036 177.584 -0.342 0.000 1.049 97 A CA -0.108 51.811 52.037 -0.197 0.000 0.804 97 A CB 0.039 19.020 19.000 -0.031 0.000 0.957 97 A HN 0.339 nan 8.150 nan 0.000 0.520 98 K N 1.783 121.809 120.400 -0.623 0.000 1.991 98 K HA -0.131 4.191 4.320 0.003 0.000 0.212 98 K C 0.018 176.060 176.600 -0.930 0.000 1.049 98 K CA 1.752 57.495 56.287 -0.906 0.000 0.932 98 K CB -0.301 31.451 32.500 -1.247 0.000 0.717 98 K HN 0.811 nan 8.250 nan 0.000 0.441 99 Y N -1.173 119.031 120.300 -0.160 0.000 2.662 99 Y HA 0.328 4.865 4.550 -0.021 0.000 0.335 99 Y C 1.598 177.620 175.900 0.203 0.000 1.066 99 Y CA -1.062 57.078 58.100 0.066 0.000 1.116 99 Y CB 1.084 39.635 38.460 0.152 0.000 1.308 99 Y HN -0.243 nan 8.280 nan 0.000 0.502 100 R N 0.764 121.486 120.500 0.370 0.000 2.062 100 R HA 0.255 4.597 4.340 0.003 0.000 0.231 100 R C -0.267 176.215 176.300 0.304 0.000 1.136 100 R CA 1.462 57.725 56.100 0.271 0.000 0.948 100 R CB -0.169 30.251 30.300 0.201 0.000 0.845 100 R HN 0.758 nan 8.270 nan 0.000 0.430 101 A N -0.955 122.065 122.820 0.332 0.000 2.609 101 A HA 0.714 5.036 4.320 0.003 0.000 0.291 101 A C -1.720 176.034 177.584 0.283 0.000 1.096 101 A CA -0.412 51.759 52.037 0.224 0.000 0.684 101 A CB 1.590 20.655 19.000 0.109 0.000 1.282 101 A HN 0.351 nan 8.150 nan 0.000 0.412 102 A N 0.581 123.445 122.820 0.073 0.000 2.337 102 A HA 0.757 5.080 4.320 0.003 0.000 0.329 102 A C -0.840 176.719 177.584 -0.042 0.000 1.146 102 A CA -0.463 51.669 52.037 0.158 0.000 0.800 102 A CB 0.680 19.646 19.000 -0.056 0.000 1.220 102 A HN 0.810 nan 8.150 nan 0.000 0.472 103 H N 2.224 121.402 119.070 0.181 0.000 2.675 103 H HA 0.296 4.853 4.556 0.002 0.000 0.258 103 H C -0.896 174.541 175.328 0.181 0.000 1.271 103 H CA -0.310 55.823 56.048 0.141 0.000 1.462 103 H CB 1.055 30.962 29.762 0.242 0.000 1.467 103 H HN 0.389 nan 8.280 nan 0.000 0.501 104 V N 3.617 123.523 119.914 -0.013 0.000 2.614 104 V HA 0.076 4.198 4.120 0.003 0.000 0.291 104 V C -0.058 175.856 176.094 -0.300 0.000 1.049 104 V CA 0.268 62.491 62.300 -0.128 0.000 1.038 104 V CB 0.288 31.893 31.823 -0.363 0.000 0.980 104 V HN 0.462 nan 8.190 nan 0.000 0.481 105 F N 4.447 124.308 119.950 -0.149 0.000 2.810 105 F HA 0.508 5.036 4.527 0.002 0.000 0.373 105 F C -0.212 175.535 175.800 -0.088 0.000 1.174 105 F CA -0.597 57.369 58.000 -0.057 0.000 1.141 105 F CB 0.827 39.834 39.000 0.011 0.000 1.420 105 F HN 0.272 nan 8.300 nan 0.000 0.518 106 F N 0.826 120.882 119.950 0.176 0.000 2.471 106 F HA 0.139 4.670 4.527 0.006 0.000 0.353 106 F C 1.820 177.705 175.800 0.142 0.000 1.113 106 F CA 0.296 58.381 58.000 0.141 0.000 1.262 106 F CB 0.983 40.044 39.000 0.103 0.000 1.146 106 F HN 0.366 nan 8.300 nan 0.000 0.578 107 T N -0.148 114.596 114.554 0.316 0.000 3.067 107 T HA -0.012 4.340 4.350 0.003 0.000 0.261 107 T C -0.160 174.638 174.700 0.165 0.000 1.110 107 T CA 0.771 62.985 62.100 0.191 0.000 1.113 107 T CB -0.425 68.518 68.868 0.125 0.000 0.917 107 T HN 0.639 nan 8.240 nan 0.000 0.499 108 D N -0.508 120.004 120.400 0.187 0.000 2.626 108 D HA 0.405 5.047 4.640 0.003 0.000 0.278 108 D C -0.793 175.559 176.300 0.087 0.000 1.211 108 D CA -0.396 53.680 54.000 0.127 0.000 0.903 108 D CB 1.656 42.514 40.800 0.095 0.000 1.408 108 D HN 0.141 nan 8.370 nan 0.000 0.454 109 S N -0.157 115.570 115.700 0.044 0.000 2.558 109 S HA 0.119 4.591 4.470 0.003 0.000 0.287 109 S C 0.403 174.934 174.600 -0.115 0.000 1.321 109 S CA -0.706 57.478 58.200 -0.026 0.000 1.048 109 S CB 0.205 63.386 63.200 -0.033 0.000 0.844 109 S HN 0.580 nan 8.310 nan 0.000 0.512 110 C N 4.876 124.054 119.300 -0.204 0.000 2.273 110 C HA 0.598 5.060 4.460 0.003 0.000 0.328 110 C C -2.412 172.478 174.990 -0.167 0.000 1.275 110 C CA -2.043 56.788 59.018 -0.312 0.000 1.704 110 C CB -0.568 26.846 27.740 -0.545 0.000 2.326 110 C HN 0.799 nan 8.230 nan 0.000 0.517 111 P HA 0.093 nan 4.420 nan 0.000 0.266 111 P C 0.427 177.712 177.300 -0.026 0.000 1.193 111 P CA 0.458 63.518 63.100 -0.067 0.000 0.770 111 P CB 0.612 32.282 31.700 -0.049 0.000 0.836 112 D N 1.529 121.911 120.400 -0.031 0.000 2.133 112 D HA -0.195 4.447 4.640 0.003 0.000 0.195 112 D C 1.905 178.240 176.300 0.059 0.000 0.997 112 D CA 2.004 56.006 54.000 0.003 0.000 0.840 112 D CB -0.484 40.303 40.800 -0.021 0.000 0.947 112 D HN 0.394 nan 8.370 nan 0.000 0.452 113 A N 0.647 123.487 122.820 0.032 0.000 1.849 113 A HA -0.242 4.080 4.320 0.003 0.000 0.216 113 A C 2.369 179.986 177.584 0.055 0.000 1.225 113 A CA 1.712 53.773 52.037 0.040 0.000 0.653 113 A CB -1.206 17.809 19.000 0.025 0.000 0.844 113 A HN 0.271 nan 8.150 nan 0.000 0.453 114 L N -2.300 118.940 121.223 0.029 0.000 1.997 114 L HA -0.246 4.096 4.340 0.003 0.000 0.216 114 L C 2.556 179.451 176.870 0.041 0.000 1.074 114 L CA 2.207 57.055 54.840 0.013 0.000 0.763 114 L CB -0.711 41.316 42.059 -0.055 0.000 0.890 114 L HN 0.553 nan 8.230 nan 0.000 0.434 115 F N 1.212 121.109 119.950 -0.088 0.000 2.043 115 F HA -0.336 4.194 4.527 0.005 0.000 0.297 115 F C 2.539 178.323 175.800 -0.027 0.000 1.118 115 F CA 2.049 60.005 58.000 -0.073 0.000 1.202 115 F CB -0.334 38.607 39.000 -0.098 0.000 0.965 115 F HN 0.143 nan 8.300 nan 0.000 0.482 116 N N 0.532 119.369 118.700 0.229 0.000 2.061 116 N HA -0.258 4.484 4.740 0.003 0.000 0.193 116 N C 1.911 177.429 175.510 0.012 0.000 1.030 116 N CA 1.728 54.852 53.050 0.123 0.000 0.856 116 N CB -0.687 37.867 38.487 0.112 0.000 1.023 116 N HN 0.537 nan 8.380 nan 0.000 0.424 117 E N 0.160 120.373 120.200 0.022 0.000 2.085 117 E HA -0.173 4.179 4.350 0.003 0.000 0.194 117 E C 1.865 178.450 176.600 -0.026 0.000 0.994 117 E CA 0.695 57.108 56.400 0.021 0.000 0.801 117 E CB -0.086 29.660 29.700 0.076 0.000 0.743 117 E HN 0.129 nan 8.360 nan 0.000 0.453 118 L N 0.071 121.241 121.223 -0.089 0.000 2.201 118 L HA -0.101 4.241 4.340 0.003 0.000 0.212 118 L C 2.003 178.742 176.870 -0.219 0.000 1.105 118 L CA 1.037 55.785 54.840 -0.155 0.000 0.775 118 L CB -0.052 41.875 42.059 -0.221 0.000 0.913 118 L HN 0.025 nan 8.230 nan 0.000 0.440 119 V N -0.558 119.212 119.914 -0.241 0.000 2.358 119 V HA -0.174 3.948 4.120 0.003 0.000 0.246 119 V C 2.222 178.253 176.094 -0.105 0.000 1.047 119 V CA 1.400 63.582 62.300 -0.196 0.000 1.035 119 V CB -0.650 31.102 31.823 -0.117 0.000 0.658 119 V HN 0.362 nan 8.190 nan 0.000 0.452 120 K N 0.438 120.798 120.400 -0.068 0.000 2.444 120 K HA 0.203 4.525 4.320 0.003 0.000 0.193 120 K C 0.786 177.361 176.600 -0.042 0.000 1.024 120 K CA 0.031 56.294 56.287 -0.041 0.000 1.077 120 K CB -0.002 32.486 32.500 -0.019 0.000 0.833 120 K HN 0.393 nan 8.250 nan 0.000 0.517 121 S N 1.675 117.338 115.700 -0.061 0.000 2.562 121 S HA 0.109 4.581 4.470 0.003 0.000 0.281 121 S C 1.339 175.907 174.600 -0.054 0.000 1.333 121 S CA -0.417 57.754 58.200 -0.048 0.000 1.052 121 S CB 1.085 64.247 63.200 -0.064 0.000 0.884 121 S HN 0.124 nan 8.310 nan 0.000 0.506 122 R N 2.208 122.696 120.500 -0.019 0.000 2.127 122 R HA -0.127 4.215 4.340 0.003 0.000 0.238 122 R C 2.335 178.601 176.300 -0.057 0.000 1.134 122 R CA 1.420 57.513 56.100 -0.011 0.000 0.975 122 R CB -1.437 28.885 30.300 0.038 0.000 0.865 122 R HN 0.763 nan 8.270 nan 0.000 0.447 123 A N 1.421 124.195 122.820 -0.076 0.000 1.908 123 A HA -0.135 4.187 4.320 0.003 0.000 0.218 123 A C 2.445 179.790 177.584 -0.398 0.000 1.181 123 A CA 2.000 53.843 52.037 -0.323 0.000 0.627 123 A CB -0.654 18.213 19.000 -0.223 0.000 0.818 123 A HN 0.349 nan 8.150 nan 0.000 0.445 124 A N -0.027 122.644 122.820 -0.248 0.000 1.917 124 A HA -0.242 4.080 4.320 0.003 0.000 0.219 124 A C 2.021 179.480 177.584 -0.207 0.000 1.182 124 A CA 1.970 53.869 52.037 -0.230 0.000 0.633 124 A CB -0.555 18.338 19.000 -0.178 0.000 0.819 124 A HN 0.579 nan 8.150 nan 0.000 0.448 125 K N -1.395 118.906 120.400 -0.164 0.000 2.362 125 K HA -0.055 4.267 4.320 0.003 0.000 0.202 125 K C 0.857 177.374 176.600 -0.138 0.000 1.045 125 K CA 1.263 57.478 56.287 -0.120 0.000 0.936 125 K CB -0.133 32.321 32.500 -0.076 0.000 0.747 125 K HN 0.313 nan 8.250 nan 0.000 0.467 126 V N 1.314 121.097 119.914 -0.219 0.000 3.111 126 V HA 0.195 4.317 4.120 0.003 0.000 0.343 126 V C -0.665 175.257 176.094 -0.287 0.000 1.417 126 V CA -0.347 61.826 62.300 -0.211 0.000 1.142 126 V CB 0.324 32.052 31.823 -0.159 0.000 1.114 126 V HN 0.074 nan 8.190 nan 0.000 0.520 127 I N 1.532 121.920 120.570 -0.305 0.000 2.294 127 I HA 0.236 4.408 4.170 0.003 0.000 0.295 127 I C 1.317 177.270 176.117 -0.273 0.000 1.098 127 I CA 0.035 61.150 61.300 -0.309 0.000 1.277 127 I CB 0.986 38.806 38.000 -0.300 0.000 1.434 127 I HN 0.182 nan 8.210 nan 0.000 0.498 128 K N 3.113 123.295 120.400 -0.363 0.000 2.097 128 K HA -0.005 4.317 4.320 0.003 0.000 0.205 128 K C 0.224 176.661 176.600 -0.272 0.000 1.050 128 K CA 1.036 57.112 56.287 -0.351 0.000 0.938 128 K CB 0.082 32.257 32.500 -0.543 0.000 0.718 128 K HN 0.533 nan 8.250 nan 0.000 0.442 129 T N 0.470 114.841 114.554 -0.304 0.000 2.952 129 T HA 0.416 4.768 4.350 0.003 0.000 0.305 129 T C -1.384 173.148 174.700 -0.281 0.000 1.064 129 T CA -0.637 61.331 62.100 -0.221 0.000 1.008 129 T CB 1.998 70.781 68.868 -0.142 0.000 1.078 129 T HN 0.001 nan 8.240 nan 0.000 0.459 130 L N 4.032 125.119 121.223 -0.226 0.000 2.471 130 L HA 0.612 4.954 4.340 0.003 0.000 0.263 130 L C -0.258 176.543 176.870 -0.116 0.000 0.985 130 L CA -0.265 54.470 54.840 -0.175 0.000 0.868 130 L CB 0.947 42.993 42.059 -0.022 0.000 1.203 130 L HN 0.913 nan 8.230 nan 0.000 0.429 131 T N -0.170 114.236 114.554 -0.248 0.000 2.926 131 T HA 0.559 4.911 4.350 0.003 0.000 0.289 131 T C -0.480 174.268 174.700 0.080 0.000 1.054 131 T CA -0.787 61.259 62.100 -0.089 0.000 1.015 131 T CB 2.117 70.897 68.868 -0.145 0.000 1.167 131 T HN 0.518 nan 8.240 nan 0.000 0.526 132 E N 1.641 121.927 120.200 0.144 0.000 2.489 132 E HA 0.300 4.652 4.350 0.003 0.000 0.232 132 E C -0.176 176.544 176.600 0.201 0.000 0.990 132 E CA -0.502 56.022 56.400 0.206 0.000 0.768 132 E CB 0.639 30.437 29.700 0.164 0.000 1.270 132 E HN 0.721 nan 8.360 nan 0.000 0.423 133 I N 0.136 120.849 120.570 0.238 0.000 2.472 133 I HA 0.093 4.265 4.170 0.003 0.000 0.305 133 I C -0.511 175.706 176.117 0.167 0.000 1.196 133 I CA -0.423 61.002 61.300 0.208 0.000 1.613 133 I CB -0.909 37.221 38.000 0.217 0.000 1.501 133 I HN 0.158 nan 8.210 nan 0.000 0.754 134 N N 7.242 126.049 118.700 0.180 0.000 2.355 134 N HA 0.146 4.888 4.740 0.003 0.000 0.282 134 N C -0.730 174.855 175.510 0.125 0.000 1.374 134 N CA 0.496 53.654 53.050 0.181 0.000 0.929 134 N CB -0.003 38.654 38.487 0.283 0.000 1.278 134 N HN 0.637 nan 8.380 nan 0.000 0.491 135 I N 1.216 121.832 120.570 0.076 0.000 2.560 135 I HA 0.258 4.430 4.170 0.003 0.000 0.278 135 I C -0.089 175.990 176.117 -0.063 0.000 1.089 135 I CA -0.387 60.882 61.300 -0.052 0.000 1.086 135 I CB 1.608 39.499 38.000 -0.182 0.000 1.202 135 I HN 0.473 nan 8.210 nan 0.000 0.471 136 A N 6.190 129.044 122.820 0.056 0.000 2.574 136 A HA 0.518 4.840 4.320 0.003 0.000 0.283 136 A C -0.119 177.571 177.584 0.178 0.000 1.270 136 A CA -0.139 51.959 52.037 0.102 0.000 0.945 136 A CB -0.134 18.949 19.000 0.139 0.000 1.127 136 A HN 0.591 nan 8.150 nan 0.000 0.522 137 F N -2.589 117.409 119.950 0.080 0.000 2.611 137 F HA 0.833 5.363 4.527 0.006 0.000 0.324 137 F C -1.162 174.718 175.800 0.134 0.000 1.061 137 F CA -1.783 56.287 58.000 0.117 0.000 0.954 137 F CB 1.148 40.197 39.000 0.081 0.000 1.301 137 F HN -0.176 nan 8.300 nan 0.000 0.482 138 L N 2.357 123.783 121.223 0.340 0.000 2.343 138 L HA 0.462 4.804 4.340 0.003 0.000 0.278 138 L C -2.643 174.460 176.870 0.387 0.000 0.996 138 L CA -2.039 52.939 54.840 0.230 0.000 0.831 138 L CB 1.984 44.156 42.059 0.190 0.000 1.232 138 L HN 0.383 nan 8.230 nan 0.000 0.413 139 P HA -0.008 nan 4.420 nan 0.000 0.267 139 P C -0.036 177.436 177.300 0.286 0.000 1.328 139 P CA 0.098 63.417 63.100 0.366 0.000 0.990 139 P CB 0.093 31.968 31.700 0.291 0.000 1.168 140 Y N 4.185 124.602 120.300 0.196 0.000 2.109 140 Y HA -0.104 4.448 4.550 0.004 0.000 0.285 140 Y C 0.998 176.995 175.900 0.162 0.000 1.131 140 Y CA 1.628 59.818 58.100 0.149 0.000 1.121 140 Y CB 0.414 38.941 38.460 0.111 0.000 0.987 140 Y HN 0.258 nan 8.280 nan 0.000 0.495 141 E N -1.645 118.737 120.200 0.302 0.000 2.493 141 E HA 0.169 4.521 4.350 0.003 0.000 0.243 141 E C 1.162 177.914 176.600 0.254 0.000 0.875 141 E CA 0.291 56.834 56.400 0.240 0.000 0.872 141 E CB 1.530 31.466 29.700 0.393 0.000 1.476 141 E HN 0.125 nan 8.360 nan 0.000 0.394 142 S N -0.499 115.371 115.700 0.283 0.000 2.428 142 S HA -0.139 4.333 4.470 0.003 0.000 0.230 142 S C 1.177 175.902 174.600 0.208 0.000 1.014 142 S CA 1.088 59.433 58.200 0.242 0.000 0.957 142 S CB -0.010 63.346 63.200 0.258 0.000 0.784 142 S HN 0.435 nan 8.310 nan 0.000 0.499 143 Q N 0.009 119.925 119.800 0.194 0.000 2.127 143 Q HA 0.403 4.745 4.340 0.003 0.000 0.222 143 Q C -1.196 174.798 176.000 -0.010 0.000 0.794 143 Q CA -0.135 55.654 55.803 -0.023 0.000 1.010 143 Q CB 1.757 30.261 28.738 -0.390 0.000 1.170 143 Q HN 0.330 nan 8.270 nan 0.000 0.479 144 V N 1.849 121.845 119.914 0.136 0.000 2.444 144 V HA 0.371 4.493 4.120 0.003 0.000 0.294 144 V C -0.788 175.427 176.094 0.201 0.000 1.022 144 V CA -0.997 61.363 62.300 0.099 0.000 0.850 144 V CB 0.568 32.475 31.823 0.139 0.000 0.992 144 V HN 0.226 nan 8.190 nan 0.000 0.426 145 Y N 2.554 122.917 120.300 0.106 0.000 2.568 145 Y HA 0.903 5.455 4.550 0.003 0.000 0.327 145 Y C 0.130 176.122 175.900 0.154 0.000 1.163 145 Y CA -1.114 57.085 58.100 0.164 0.000 1.219 145 Y CB 1.758 40.267 38.460 0.080 0.000 1.308 145 Y HN 0.522 nan 8.280 nan 0.000 0.503 146 S N 1.215 117.149 115.700 0.390 0.000 2.588 146 S HA 0.695 5.167 4.470 0.003 0.000 0.275 146 S C -1.827 172.998 174.600 0.375 0.000 1.130 146 S CA -0.760 57.590 58.200 0.251 0.000 0.855 146 S CB 1.003 64.308 63.200 0.175 0.000 1.116 146 S HN 0.653 nan 8.310 nan 0.000 0.472 147 L N 2.467 123.873 121.223 0.304 0.000 2.332 147 L HA 0.501 4.843 4.340 0.003 0.000 0.269 147 L C 1.531 178.530 176.870 0.215 0.000 1.016 147 L CA -0.237 54.777 54.840 0.291 0.000 0.809 147 L CB 1.143 43.388 42.059 0.310 0.000 1.280 147 L HN 0.884 nan 8.230 nan 0.000 0.447 148 D N 0.692 121.201 120.400 0.182 0.000 2.172 148 D HA -0.164 4.478 4.640 0.003 0.000 0.196 148 D C -0.101 176.282 176.300 0.138 0.000 0.999 148 D CA 1.018 55.105 54.000 0.145 0.000 0.856 148 D CB 0.374 41.246 40.800 0.121 0.000 0.934 148 D HN 0.578 nan 8.370 nan 0.000 0.453 149 S N -2.401 113.391 115.700 0.154 0.000 3.025 149 S HA -0.064 4.408 4.470 0.003 0.000 0.857 149 S C 0.676 175.344 174.600 0.113 0.000 0.978 149 S CA 0.178 58.466 58.200 0.147 0.000 1.339 149 S CB -0.975 62.306 63.200 0.135 0.000 0.955 149 S HN 0.502 nan 8.310 nan 0.000 0.248 150 A N 1.898 124.786 122.820 0.114 0.000 1.898 150 A HA 0.152 4.474 4.320 0.003 0.000 0.214 150 A C 0.747 178.376 177.584 0.076 0.000 1.183 150 A CA 1.520 53.615 52.037 0.097 0.000 0.622 150 A CB -0.171 18.895 19.000 0.110 0.000 0.824 150 A HN 0.832 nan 8.150 nan 0.000 0.444 151 D N -0.793 119.645 120.400 0.062 0.000 2.308 151 D HA 0.345 4.987 4.640 0.003 0.000 0.251 151 D C 1.518 177.890 176.300 0.119 0.000 1.127 151 D CA 0.676 54.714 54.000 0.063 0.000 0.876 151 D CB 1.245 42.019 40.800 -0.045 0.000 1.176 151 D HN 0.246 nan 8.370 nan 0.000 0.446 152 S N 4.430 120.231 115.700 0.169 0.000 2.380 152 S HA -0.214 4.258 4.470 0.003 0.000 0.217 152 S C 1.770 176.538 174.600 0.281 0.000 1.036 152 S CA 1.047 59.377 58.200 0.217 0.000 1.050 152 S CB -0.879 62.458 63.200 0.227 0.000 1.016 152 S HN 0.737 nan 8.310 nan 0.000 0.419 153 F N 1.687 121.733 119.950 0.161 0.000 2.300 153 F HA -0.494 4.035 4.527 0.003 0.000 0.211 153 F C 2.025 177.966 175.800 0.236 0.000 1.346 153 F CA 2.812 60.906 58.000 0.156 0.000 1.968 153 F CB -1.546 37.439 39.000 -0.025 0.000 0.506 153 F HN 0.396 nan 8.300 nan 0.000 0.297 154 Q N -0.095 119.542 119.800 -0.270 0.000 2.046 154 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 154 Q C 2.406 178.381 176.000 -0.042 0.000 0.975 154 Q CA 2.020 57.602 55.803 -0.367 0.000 0.836 154 Q CB -0.445 28.299 28.738 0.011 0.000 0.896 154 Q HN 0.622 nan 8.270 nan 0.000 0.428 155 S N -0.757 114.997 115.700 0.090 0.000 2.441 155 S HA -0.200 4.272 4.470 0.003 0.000 0.242 155 S C 1.403 176.100 174.600 0.162 0.000 1.018 155 S CA 1.269 59.541 58.200 0.121 0.000 0.988 155 S CB -0.256 63.030 63.200 0.144 0.000 0.778 155 S HN 0.514 nan 8.310 nan 0.000 0.498 156 F N -0.720 119.268 119.950 0.063 0.000 2.582 156 F HA 0.284 4.813 4.527 0.004 0.000 0.290 156 F C 1.308 177.112 175.800 0.006 0.000 1.115 156 F CA 0.307 58.349 58.000 0.071 0.000 1.445 156 F CB 0.156 39.248 39.000 0.153 0.000 1.126 156 F HN 0.200 nan 8.300 nan 0.000 0.574 157 Y N -0.606 119.623 120.300 -0.118 0.000 2.524 157 Y HA 0.259 4.811 4.550 0.003 0.000 0.270 157 Y C 1.434 177.223 175.900 -0.185 0.000 1.094 157 Y CA 0.348 58.343 58.100 -0.175 0.000 1.276 157 Y CB -0.362 37.989 38.460 -0.181 0.000 1.130 157 Y HN -0.130 nan 8.280 nan 0.000 0.536 158 S N 1.438 117.102 115.700 -0.060 0.000 2.549 158 S HA 0.077 4.549 4.470 0.003 0.000 0.279 158 S C -1.707 172.873 174.600 -0.035 0.000 1.321 158 S CA -1.300 56.853 58.200 -0.079 0.000 1.054 158 S CB 0.909 64.096 63.200 -0.022 0.000 0.899 158 S HN -0.011 nan 8.310 nan 0.000 0.497 159 P HA -0.068 nan 4.420 nan 0.000 0.216 159 P C 1.176 178.419 177.300 -0.095 0.000 1.153 159 P CA 1.115 64.174 63.100 -0.069 0.000 0.844 159 P CB -0.034 31.609 31.700 -0.096 0.000 0.787 160 H N 0.263 119.326 119.070 -0.012 0.000 2.387 160 H HA -0.034 4.524 4.556 0.003 0.000 0.299 160 H C 0.780 176.105 175.328 -0.005 0.000 1.099 160 H CA 1.243 57.288 56.048 -0.005 0.000 1.315 160 H CB -0.158 29.604 29.762 -0.001 0.000 1.380 160 H HN 0.237 nan 8.280 nan 0.000 0.513 161 K N 0.610 121.076 120.400 0.110 0.000 2.814 161 K HA 0.329 4.651 4.320 0.003 0.000 0.213 161 K C 0.921 177.531 176.600 0.017 0.000 1.113 161 K CA -0.106 56.218 56.287 0.062 0.000 1.145 161 K CB 0.972 33.513 32.500 0.068 0.000 0.948 161 K HN 0.094 nan 8.250 nan 0.000 0.464 162 A N 0.596 123.407 122.820 -0.016 0.000 2.238 162 A HA -0.072 4.250 4.320 0.003 0.000 0.208 162 A C 1.715 179.271 177.584 -0.047 0.000 1.177 162 A CA 0.643 52.642 52.037 -0.063 0.000 0.804 162 A CB 0.004 18.953 19.000 -0.085 0.000 0.823 162 A HN 0.210 nan 8.150 nan 0.000 0.482 163 Q N -0.916 118.876 119.800 -0.014 0.000 2.247 163 Q HA 0.332 4.674 4.340 0.003 0.000 0.205 163 Q C 0.903 176.910 176.000 0.011 0.000 0.896 163 Q CA 0.426 56.226 55.803 -0.005 0.000 0.950 163 Q CB -0.229 28.511 28.738 0.004 0.000 1.054 163 Q HN 0.613 nan 8.270 nan 0.000 0.482 164 M N -1.515 118.096 119.600 0.019 0.000 2.340 164 M HA 0.204 4.686 4.480 0.003 0.000 0.345 164 M C 0.537 176.884 176.300 0.078 0.000 1.008 164 M CA 0.051 55.382 55.300 0.051 0.000 0.987 164 M CB 0.551 33.192 32.600 0.068 0.000 1.598 164 M HN -0.001 nan 8.290 nan 0.000 0.569 165 K N 0.635 121.058 120.400 0.038 0.000 2.009 165 K HA -0.161 4.161 4.320 0.003 0.000 0.210 165 K C 1.181 177.857 176.600 0.126 0.000 1.049 165 K CA 2.198 58.526 56.287 0.069 0.000 0.929 165 K CB -0.239 32.215 32.500 -0.076 0.000 0.714 165 K HN 0.435 nan 8.250 nan 0.000 0.440 166 N N 0.458 119.196 118.700 0.064 0.000 2.043 166 N HA -0.144 4.599 4.740 0.003 0.000 0.193 166 N C -1.257 174.293 175.510 0.067 0.000 1.037 166 N CA 1.510 54.594 53.050 0.057 0.000 0.851 166 N CB -1.106 37.397 38.487 0.026 0.000 1.027 166 N HN 0.105 nan 8.380 nan 0.000 0.422 167 P HA -0.096 nan 4.420 nan 0.000 0.218 167 P C 0.917 178.264 177.300 0.077 0.000 1.148 167 P CA 0.812 63.948 63.100 0.060 0.000 0.822 167 P CB 0.106 31.841 31.700 0.058 0.000 0.784 168 I N -1.563 119.077 120.570 0.117 0.000 2.133 168 I HA -0.174 3.998 4.170 0.003 0.000 0.238 168 I C 2.075 178.243 176.117 0.085 0.000 1.074 168 I CA 1.359 62.737 61.300 0.130 0.000 1.342 168 I CB -1.289 36.851 38.000 0.234 0.000 1.053 168 I HN -0.172 nan 8.210 nan 0.000 0.404 169 L N 0.169 121.455 121.223 0.105 0.000 2.079 169 L HA -0.230 4.112 4.340 0.003 0.000 0.210 169 L C 2.446 179.325 176.870 0.016 0.000 1.081 169 L CA 1.641 56.512 54.840 0.052 0.000 0.752 169 L CB -0.966 41.143 42.059 0.084 0.000 0.896 169 L HN 0.279 nan 8.230 nan 0.000 0.433 170 E N -0.088 120.130 120.200 0.030 0.000 2.058 170 E HA -0.250 4.102 4.350 0.003 0.000 0.194 170 E C 2.430 179.038 176.600 0.013 0.000 0.997 170 E CA 1.488 57.898 56.400 0.017 0.000 0.801 170 E CB -0.137 29.575 29.700 0.020 0.000 0.746 170 E HN 0.319 nan 8.360 nan 0.000 0.450 171 R N -0.161 120.353 120.500 0.023 0.000 2.070 171 R HA -0.072 4.270 4.340 0.003 0.000 0.233 171 R C 2.534 178.840 176.300 0.009 0.000 1.137 171 R CA 1.557 57.673 56.100 0.027 0.000 0.945 171 R CB -0.466 29.862 30.300 0.046 0.000 0.845 171 R HN 0.275 nan 8.270 nan 0.000 0.430 172 L N 0.515 121.726 121.223 -0.021 0.000 2.129 172 L HA -0.212 4.130 4.340 0.003 0.000 0.212 172 L C 2.696 179.489 176.870 -0.128 0.000 1.087 172 L CA 1.358 56.137 54.840 -0.102 0.000 0.757 172 L CB -0.622 41.325 42.059 -0.186 0.000 0.896 172 L HN 0.389 nan 8.230 nan 0.000 0.434 173 A N -0.350 122.426 122.820 -0.074 0.000 1.855 173 A HA -0.184 4.138 4.320 0.003 0.000 0.215 173 A C 2.222 179.807 177.584 0.002 0.000 1.191 173 A CA 1.347 53.355 52.037 -0.048 0.000 0.613 173 A CB -0.383 18.605 19.000 -0.020 0.000 0.829 173 A HN 0.355 nan 8.150 nan 0.000 0.442 174 E N -0.068 120.148 120.200 0.026 0.000 2.097 174 E HA -0.249 4.103 4.350 0.003 0.000 0.196 174 E C 2.262 178.918 176.600 0.094 0.000 1.000 174 E CA 1.696 58.139 56.400 0.070 0.000 0.804 174 E CB -0.275 29.457 29.700 0.053 0.000 0.740 174 E HN 0.783 nan 8.360 nan 0.000 0.454 175 Q N 0.256 120.089 119.800 0.056 0.000 1.946 175 Q HA -0.039 4.303 4.340 0.003 0.000 0.199 175 Q C 2.509 178.534 176.000 0.042 0.000 0.979 175 Q CA 0.824 56.675 55.803 0.080 0.000 0.834 175 Q CB -0.200 28.590 28.738 0.087 0.000 0.899 175 Q HN 0.239 nan 8.270 nan 0.000 0.431 176 I N 1.325 121.859 120.570 -0.061 0.000 2.229 176 I HA -0.368 3.804 4.170 0.003 0.000 0.250 176 I C 2.450 178.480 176.117 -0.146 0.000 1.096 176 I CA 1.133 62.333 61.300 -0.167 0.000 1.358 176 I CB -0.524 37.310 38.000 -0.276 0.000 1.047 176 I HN 0.245 nan 8.210 nan 0.000 0.422 177 A N 0.889 123.674 122.820 -0.058 0.000 1.908 177 A HA -0.284 4.038 4.320 0.003 0.000 0.218 177 A C 2.458 179.916 177.584 -0.211 0.000 1.181 177 A CA 2.704 54.718 52.037 -0.039 0.000 0.627 177 A CB -1.246 17.875 19.000 0.202 0.000 0.818 177 A HN 0.574 nan 8.150 nan 0.000 0.445 178 T N -1.885 112.620 114.554 -0.082 0.000 2.788 178 T HA -0.165 4.187 4.350 0.003 0.000 0.268 178 T C 1.758 176.438 174.700 -0.033 0.000 1.044 178 T CA 1.524 63.579 62.100 -0.075 0.000 1.139 178 T CB -0.542 68.419 68.868 0.155 0.000 0.867 178 T HN 0.251 nan 8.240 nan 0.000 0.454 179 L N 1.030 122.187 121.223 -0.111 0.000 2.042 179 L HA 0.002 4.344 4.340 0.003 0.000 0.210 179 L C 2.611 179.254 176.870 -0.379 0.000 1.076 179 L CA 1.302 55.830 54.840 -0.520 0.000 0.749 179 L CB -1.083 40.471 42.059 -0.841 0.000 0.893 179 L HN 0.499 nan 8.230 nan 0.000 0.432 180 C N -0.903 118.223 119.300 -0.290 0.000 2.489 180 C HA 0.046 4.508 4.460 0.003 0.000 0.279 180 C C 2.957 177.833 174.990 -0.191 0.000 1.266 180 C CA 0.440 59.329 59.018 -0.214 0.000 1.707 180 C CB -1.572 26.071 27.740 -0.161 0.000 2.059 180 C HN 0.694 nan 8.230 nan 0.000 0.481 181 A N 0.445 123.079 122.820 -0.310 0.000 1.978 181 A HA -0.194 4.128 4.320 0.003 0.000 0.220 181 A C 2.117 179.609 177.584 -0.154 0.000 1.170 181 A CA 2.491 54.325 52.037 -0.338 0.000 0.636 181 A CB -0.989 17.485 19.000 -0.877 0.000 0.810 181 A HN 0.605 nan 8.150 nan 0.000 0.448 182 T N -0.098 114.403 114.554 -0.089 0.000 2.951 182 T HA 0.073 4.426 4.350 0.003 0.000 0.268 182 T C 1.400 176.104 174.700 0.007 0.000 1.073 182 T CA 0.974 63.093 62.100 0.032 0.000 1.134 182 T CB -0.207 68.798 68.868 0.229 0.000 0.884 182 T HN 0.379 nan 8.240 nan 0.000 0.479 183 L N 0.347 121.538 121.223 -0.053 0.000 2.591 183 L HA 0.247 4.589 4.340 0.003 0.000 0.228 183 L C 0.828 177.672 176.870 -0.044 0.000 1.133 183 L CA 0.189 54.997 54.840 -0.054 0.000 0.880 183 L CB -0.240 41.761 42.059 -0.096 0.000 1.033 183 L HN 0.179 nan 8.230 nan 0.000 0.450 184 K N -0.504 119.870 120.400 -0.044 0.000 3.193 184 K HA -0.179 4.143 4.320 0.003 0.000 0.294 184 K C -0.012 176.582 176.600 -0.010 0.000 1.185 184 K CA 0.682 56.953 56.287 -0.028 0.000 0.866 184 K CB -1.010 31.476 32.500 -0.023 0.000 1.227 184 K HN 0.335 nan 8.250 nan 0.000 0.467 185 E N -0.022 120.166 120.200 -0.019 0.000 2.349 185 E HA 0.182 4.534 4.350 0.003 0.000 0.262 185 E C -0.578 176.082 176.600 0.100 0.000 1.088 185 E CA -0.150 56.257 56.400 0.011 0.000 0.899 185 E CB 0.654 30.331 29.700 -0.038 0.000 1.044 185 E HN 0.202 nan 8.360 nan 0.000 0.420 186 Y N 2.063 122.340 120.300 -0.039 0.000 2.569 186 Y HA 0.206 4.758 4.550 0.003 0.000 0.310 186 Y C -2.512 173.389 175.900 0.001 0.000 1.021 186 Y CA -1.825 56.265 58.100 -0.018 0.000 1.152 186 Y CB 0.505 38.961 38.460 -0.006 0.000 1.140 186 Y HN 0.311 nan 8.280 nan 0.000 0.621 187 P HA 0.398 nan 4.420 nan 0.000 0.276 187 P C -0.316 176.875 177.300 -0.183 0.000 1.261 187 P CA -0.295 62.736 63.100 -0.115 0.000 0.800 187 P CB 1.227 32.895 31.700 -0.053 0.000 1.066 188 A N 0.983 123.772 122.820 -0.052 0.000 2.445 188 A HA 0.358 4.680 4.320 0.003 0.000 0.242 188 A C 0.083 177.655 177.584 -0.019 0.000 1.075 188 A CA -0.330 51.716 52.037 0.015 0.000 0.777 188 A CB -0.198 18.936 19.000 0.223 0.000 1.013 188 A HN 0.345 nan 8.150 nan 0.000 0.493 189 V N 3.230 123.137 119.914 -0.012 0.000 2.472 189 V HA 0.555 4.677 4.120 0.003 0.000 0.290 189 V C 0.364 176.396 176.094 -0.104 0.000 1.037 189 V CA -0.384 61.894 62.300 -0.037 0.000 0.908 189 V CB 1.021 32.849 31.823 0.007 0.000 0.985 189 V HN 0.974 nan 8.190 nan 0.000 0.454 190 R N 3.245 123.652 120.500 -0.155 0.000 2.771 190 R HA 0.701 5.043 4.340 0.003 0.000 0.274 190 R C -1.715 174.539 176.300 -0.077 0.000 0.987 190 R CA -0.778 55.138 56.100 -0.307 0.000 0.908 190 R CB 2.601 32.592 30.300 -0.515 0.000 1.213 190 R HN 0.801 nan 8.270 nan 0.000 0.468 191 Y N -1.781 118.512 120.300 -0.010 0.000 2.609 191 Y HA 0.568 5.120 4.550 0.003 0.000 0.342 191 Y C -0.714 175.249 175.900 0.105 0.000 1.058 191 Y CA -1.531 56.600 58.100 0.051 0.000 1.055 191 Y CB 1.155 39.636 38.460 0.036 0.000 1.292 191 Y HN 0.361 nan 8.280 nan 0.000 0.476 192 R N 0.752 121.446 120.500 0.325 0.000 2.265 192 R HA 0.369 4.711 4.340 0.003 0.000 0.314 192 R C 1.143 177.522 176.300 0.132 0.000 1.053 192 R CA 0.532 56.709 56.100 0.128 0.000 0.931 192 R CB 0.895 31.304 30.300 0.181 0.000 1.024 192 R HN 1.131 nan 8.270 nan 0.000 0.457 193 G N 3.360 112.111 108.800 -0.082 0.000 2.491 193 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 193 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 193 G C 0.899 175.800 174.900 0.000 0.000 1.180 193 G CA 0.469 45.561 45.100 -0.014 0.000 0.774 193 G HN 0.680 nan 8.290 nan 0.000 0.562 194 E N 0.031 120.206 120.200 -0.043 0.000 2.063 194 E HA -0.207 4.145 4.350 0.003 0.000 0.221 194 E C 0.695 177.335 176.600 0.066 0.000 1.052 194 E CA 0.853 57.260 56.400 0.011 0.000 0.891 194 E CB -0.661 29.074 29.700 0.059 0.000 0.792 194 E HN 0.426 nan 8.360 nan 0.000 0.482 195 Y N 1.984 122.301 120.300 0.028 0.000 2.496 195 Y HA -0.056 4.496 4.550 0.004 0.000 0.334 195 Y C 1.546 177.449 175.900 0.006 0.000 1.080 195 Y CA 0.374 58.493 58.100 0.031 0.000 1.355 195 Y CB 0.557 39.067 38.460 0.083 0.000 1.193 195 Y HN -0.012 nan 8.280 nan 0.000 0.523 196 K N 2.214 122.472 120.400 -0.236 0.000 2.009 196 K HA -0.192 4.130 4.320 0.003 0.000 0.210 196 K C 1.147 177.722 176.600 -0.042 0.000 1.049 196 K CA 2.078 58.271 56.287 -0.157 0.000 0.929 196 K CB -0.015 32.345 32.500 -0.233 0.000 0.714 196 K HN 0.699 nan 8.250 nan 0.000 0.440 197 D N 0.656 121.096 120.400 0.066 0.000 2.221 197 D HA -0.141 4.501 4.640 0.003 0.000 0.204 197 D C 1.471 177.898 176.300 0.210 0.000 0.982 197 D CA 0.870 54.998 54.000 0.214 0.000 0.857 197 D CB -0.316 40.758 40.800 0.457 0.000 0.934 197 D HN 0.155 nan 8.370 nan 0.000 0.475 198 N N 0.754 119.610 118.700 0.261 0.000 2.018 198 N HA -0.165 4.577 4.740 0.003 0.000 0.196 198 N C 1.719 177.210 175.510 -0.031 0.000 1.043 198 N CA 1.777 54.927 53.050 0.166 0.000 0.856 198 N CB -0.672 37.956 38.487 0.235 0.000 1.042 198 N HN 0.203 nan 8.380 nan 0.000 0.423 199 A N 0.686 123.315 122.820 -0.318 0.000 2.019 199 A HA -0.035 4.287 4.320 0.003 0.000 0.219 199 A C 2.299 179.657 177.584 -0.377 0.000 1.164 199 A CA 0.774 52.294 52.037 -0.861 0.000 0.644 199 A CB -0.684 17.547 19.000 -1.282 0.000 0.805 199 A HN 0.318 nan 8.150 nan 0.000 0.449 200 L N -1.104 120.011 121.223 -0.180 0.000 2.093 200 L HA -0.127 4.215 4.340 0.003 0.000 0.208 200 L C 2.419 179.263 176.870 -0.043 0.000 1.085 200 L CA 1.406 56.194 54.840 -0.085 0.000 0.755 200 L CB -0.151 41.892 42.059 -0.027 0.000 0.904 200 L HN 0.483 nan 8.230 nan 0.000 0.435 201 L N -0.204 121.011 121.223 -0.014 0.000 2.023 201 L HA -0.019 4.323 4.340 0.003 0.000 0.205 201 L C 2.595 179.450 176.870 -0.026 0.000 1.073 201 L CA 1.970 56.803 54.840 -0.011 0.000 0.745 201 L CB -0.869 41.191 42.059 0.002 0.000 0.900 201 L HN 0.162 nan 8.230 nan 0.000 0.435 202 A N -0.790 122.023 122.820 -0.011 0.000 1.986 202 A HA -0.320 4.002 4.320 0.003 0.000 0.220 202 A C 2.255 179.853 177.584 0.023 0.000 1.171 202 A CA 2.077 54.135 52.037 0.035 0.000 0.640 202 A CB -0.735 18.364 19.000 0.167 0.000 0.811 202 A HN 0.638 nan 8.150 nan 0.000 0.451 203 Q N -0.125 119.667 119.800 -0.013 0.000 2.020 203 Q HA -0.024 4.318 4.340 0.003 0.000 0.198 203 Q C 1.897 177.899 176.000 0.003 0.000 0.974 203 Q CA 1.666 57.469 55.803 -0.001 0.000 0.829 203 Q CB -0.539 28.183 28.738 -0.027 0.000 0.894 203 Q HN 0.625 nan 8.270 nan 0.000 0.433 204 L N -0.051 121.168 121.223 -0.008 0.000 2.013 204 L HA -0.248 4.094 4.340 0.003 0.000 0.212 204 L C 2.423 179.295 176.870 0.004 0.000 1.073 204 L CA 1.431 56.269 54.840 -0.003 0.000 0.753 204 L CB -0.567 41.486 42.059 -0.009 0.000 0.890 204 L HN 0.329 nan 8.230 nan 0.000 0.432 205 I N -0.684 119.881 120.570 -0.009 0.000 2.118 205 I HA -0.366 3.806 4.170 0.003 0.000 0.241 205 I C 2.707 178.838 176.117 0.025 0.000 1.070 205 I CA 1.474 62.770 61.300 -0.006 0.000 1.327 205 I CB -0.327 37.647 38.000 -0.043 0.000 1.034 205 I HN 0.352 nan 8.210 nan 0.000 0.405 206 Q N 1.289 121.101 119.800 0.020 0.000 2.112 206 Q HA -0.250 4.092 4.340 0.003 0.000 0.206 206 Q C 1.666 177.706 176.000 0.066 0.000 0.987 206 Q CA 2.054 57.877 55.803 0.033 0.000 0.858 206 Q CB -0.285 28.473 28.738 0.032 0.000 0.905 206 Q HN 0.458 nan 8.270 nan 0.000 0.420 207 D N -0.230 120.199 120.400 0.048 0.000 2.104 207 D HA -0.161 4.481 4.640 0.003 0.000 0.194 207 D C 1.672 178.005 176.300 0.055 0.000 0.994 207 D CA 1.202 55.228 54.000 0.044 0.000 0.830 207 D CB -0.053 40.760 40.800 0.021 0.000 0.959 207 D HN 0.224 nan 8.370 nan 0.000 0.452 208 K N 0.735 121.175 120.400 0.067 0.000 2.026 208 K HA -0.052 4.270 4.320 0.003 0.000 0.208 208 K C 2.518 179.245 176.600 0.210 0.000 1.048 208 K CA 0.303 56.648 56.287 0.098 0.000 0.929 208 K CB -0.828 31.751 32.500 0.133 0.000 0.713 208 K HN 0.248 nan 8.250 nan 0.000 0.439 209 L N 1.565 122.932 121.223 0.239 0.000 1.990 209 L HA -0.272 4.070 4.340 0.003 0.000 0.213 209 L C 2.119 179.214 176.870 0.376 0.000 1.072 209 L CA 1.521 56.568 54.840 0.344 0.000 0.755 209 L CB -0.679 41.525 42.059 0.241 0.000 0.889 209 L HN 0.194 nan 8.230 nan 0.000 0.432 210 D N 0.223 120.796 120.400 0.288 0.000 2.106 210 D HA -0.251 4.391 4.640 0.003 0.000 0.191 210 D C 2.194 178.532 176.300 0.063 0.000 0.997 210 D CA 1.716 55.823 54.000 0.178 0.000 0.834 210 D CB -0.249 40.623 40.800 0.121 0.000 0.956 210 D HN 0.393 nan 8.370 nan 0.000 0.448 211 A N 0.534 123.370 122.820 0.026 0.000 1.903 211 A HA -0.271 4.051 4.320 0.003 0.000 0.219 211 A C 2.213 179.736 177.584 -0.101 0.000 1.191 211 A CA 1.715 53.701 52.037 -0.084 0.000 0.638 211 A CB -1.350 17.544 19.000 -0.177 0.000 0.823 211 A HN 0.311 nan 8.150 nan 0.000 0.451 212 Y N -0.454 119.846 120.300 -0.000 0.000 2.145 212 Y HA -0.208 4.344 4.550 0.003 0.000 0.286 212 Y C 2.487 178.351 175.900 -0.060 0.000 1.145 212 Y CA 2.011 60.104 58.100 -0.011 0.000 1.148 212 Y CB -0.179 38.294 38.460 0.022 0.000 0.981 212 Y HN 0.297 nan 8.280 nan 0.000 0.507 213 K N 0.396 120.826 120.400 0.050 0.000 2.211 213 K HA -0.193 4.129 4.320 0.003 0.000 0.204 213 K C 2.115 178.630 176.600 -0.141 0.000 1.047 213 K CA 0.944 57.130 56.287 -0.167 0.000 0.935 213 K CB -0.229 31.963 32.500 -0.514 0.000 0.728 213 K HN 0.310 nan 8.250 nan 0.000 0.452 214 A N 1.303 124.068 122.820 -0.091 0.000 1.930 214 A HA -0.146 4.176 4.320 0.003 0.000 0.217 214 A C 1.499 179.040 177.584 -0.071 0.000 1.175 214 A CA 1.744 53.727 52.037 -0.091 0.000 0.627 214 A CB -0.270 18.684 19.000 -0.077 0.000 0.815 214 A HN 0.347 nan 8.150 nan 0.000 0.443 215 D N -0.685 119.688 120.400 -0.045 0.000 2.277 215 D HA 0.023 4.665 4.640 0.003 0.000 0.208 215 D C -0.267 176.027 176.300 -0.009 0.000 0.962 215 D CA 1.005 54.992 54.000 -0.023 0.000 0.865 215 D CB 0.118 40.914 40.800 -0.006 0.000 0.939 215 D HN 0.439 nan 8.370 nan 0.000 0.510 216 D N -1.098 119.292 120.400 -0.017 0.000 2.328 216 D HA 0.163 4.805 4.640 0.003 0.000 0.243 216 D C -2.186 174.070 176.300 -0.074 0.000 1.324 216 D CA -1.690 52.297 54.000 -0.023 0.000 0.966 216 D CB 1.744 42.550 40.800 0.011 0.000 1.324 216 D HN -0.257 nan 8.370 nan 0.000 0.549 217 P HA -0.106 nan 4.420 nan 0.000 0.218 217 P C 1.467 178.690 177.300 -0.129 0.000 1.149 217 P CA 1.314 64.312 63.100 -0.170 0.000 0.817 217 P CB 0.054 31.634 31.700 -0.199 0.000 0.785 218 T N -3.689 110.833 114.554 -0.055 0.000 2.897 218 T HA -0.164 4.188 4.350 0.003 0.000 0.271 218 T C 0.956 175.635 174.700 -0.034 0.000 1.084 218 T CA 0.291 62.381 62.100 -0.016 0.000 1.123 218 T CB -1.186 67.685 68.868 0.006 0.000 0.865 218 T HN 0.038 nan 8.240 nan 0.000 0.496 219 M N 1.809 121.370 119.600 -0.064 0.000 2.338 219 M HA 0.296 4.778 4.480 0.003 0.000 0.360 219 M C 1.510 177.785 176.300 -0.041 0.000 1.547 219 M CA 1.527 56.795 55.300 -0.054 0.000 1.001 219 M CB -0.387 32.171 32.600 -0.070 0.000 2.008 219 M HN 0.633 nan 8.290 nan 0.000 0.464 220 G N 3.115 111.941 108.800 0.043 0.000 2.299 220 G HA2 -0.206 3.756 3.960 0.003 0.000 0.237 220 G HA3 -0.206 3.756 3.960 0.003 0.000 0.237 220 G C -0.025 174.922 174.900 0.079 0.000 1.027 220 G CA 0.137 45.311 45.100 0.122 0.000 0.619 220 G HN 0.695 nan 8.290 nan 0.000 0.513 221 E N 1.308 121.534 120.200 0.043 0.000 2.458 221 E HA 0.439 4.791 4.350 0.003 0.000 0.264 221 E C 0.923 177.540 176.600 0.028 0.000 1.097 221 E CA 1.244 57.671 56.400 0.045 0.000 0.973 221 E CB 0.318 30.047 29.700 0.048 0.000 0.963 221 E HN 1.899 nan 8.360 nan 0.000 0.451 222 G N 1.380 110.194 108.800 0.024 0.000 2.587 222 G HA2 -0.113 3.849 3.960 0.003 0.000 0.686 222 G HA3 -0.113 3.849 3.960 0.003 0.000 0.686 222 G C -2.272 172.623 174.900 -0.008 0.000 1.236 222 G CA -0.489 44.613 45.100 0.003 0.000 0.820 222 G HN 0.338 nan 8.290 nan 0.000 0.645 223 P HA 0.014 nan 4.420 nan 0.000 0.211 223 P C 1.281 178.543 177.300 -0.063 0.000 1.179 223 P CA 1.785 64.864 63.100 -0.034 0.000 0.910 223 P CB 0.069 31.746 31.700 -0.038 0.000 0.785 224 D N -0.413 119.933 120.400 -0.091 0.000 2.084 224 D HA -0.115 4.527 4.640 0.003 0.000 0.196 224 D C 1.721 177.925 176.300 -0.160 0.000 0.985 224 D CA 1.175 55.080 54.000 -0.159 0.000 0.826 224 D CB -0.644 40.055 40.800 -0.169 0.000 0.978 224 D HN 0.187 nan 8.370 nan 0.000 0.456 225 K N 0.331 120.672 120.400 -0.098 0.000 2.442 225 K HA 0.041 4.363 4.320 0.003 0.000 0.198 225 K C 1.763 178.347 176.600 -0.028 0.000 1.044 225 K CA 0.732 56.980 56.287 -0.066 0.000 0.948 225 K CB 0.066 32.550 32.500 -0.027 0.000 0.762 225 K HN 0.063 nan 8.250 nan 0.000 0.472 226 A N 1.107 123.913 122.820 -0.023 0.000 2.072 226 A HA -0.037 4.285 4.320 0.003 0.000 0.216 226 A C 1.783 179.372 177.584 0.010 0.000 1.156 226 A CA 0.578 52.623 52.037 0.015 0.000 0.701 226 A CB -0.013 19.000 19.000 0.021 0.000 0.816 226 A HN 0.164 nan 8.150 nan 0.000 0.458 227 R N 0.330 120.806 120.500 -0.039 0.000 2.297 227 R HA 0.143 4.485 4.340 0.003 0.000 0.197 227 R C 0.131 176.465 176.300 0.057 0.000 0.943 227 R CA 0.100 56.200 56.100 0.001 0.000 1.038 227 R CB -0.012 30.241 30.300 -0.078 0.000 0.957 227 R HN 0.330 nan 8.270 nan 0.000 0.484 228 S N 1.537 117.224 115.700 -0.023 0.000 2.568 228 S HA 0.050 4.522 4.470 0.003 0.000 0.282 228 S C 0.003 174.683 174.600 0.134 0.000 1.338 228 S CA 0.228 58.455 58.200 0.046 0.000 1.045 228 S CB 0.769 63.956 63.200 -0.021 0.000 0.873 228 S HN 0.160 nan 8.310 nan 0.000 0.516 229 Q N 0.684 120.594 119.800 0.182 0.000 2.345 229 Q HA 0.564 4.906 4.340 0.003 0.000 0.275 229 Q C -1.587 174.428 176.000 0.026 0.000 1.063 229 Q CA -0.878 54.980 55.803 0.091 0.000 0.819 229 Q CB 2.176 30.969 28.738 0.092 0.000 1.356 229 Q HN 0.451 nan 8.270 nan 0.000 0.418 230 L N 2.565 123.769 121.223 -0.031 0.000 2.322 230 L HA 0.613 4.955 4.340 0.003 0.000 0.281 230 L C -1.868 174.965 176.870 -0.061 0.000 1.014 230 L CA -0.711 54.104 54.840 -0.041 0.000 0.815 230 L CB 1.471 43.498 42.059 -0.053 0.000 1.247 230 L HN 0.600 nan 8.230 nan 0.000 0.421 231 L N 6.114 127.309 121.223 -0.048 0.000 2.341 231 L HA 0.658 5.000 4.340 0.003 0.000 0.278 231 L C -1.258 175.621 176.870 0.014 0.000 1.005 231 L CA -0.297 54.503 54.840 -0.067 0.000 0.818 231 L CB 1.613 43.581 42.059 -0.151 0.000 1.259 231 L HN 0.453 nan 8.230 nan 0.000 0.418 232 I N 6.664 127.268 120.570 0.056 0.000 2.382 232 I HA 0.412 4.585 4.170 0.003 0.000 0.285 232 I C -0.257 175.925 176.117 0.108 0.000 1.007 232 I CA -0.286 61.094 61.300 0.134 0.000 1.142 232 I CB 1.067 39.163 38.000 0.159 0.000 1.289 232 I HN 0.577 nan 8.210 nan 0.000 0.453 233 L N 4.939 126.180 121.223 0.029 0.000 2.260 233 L HA 0.664 5.006 4.340 0.003 0.000 0.265 233 L C -0.408 176.472 176.870 0.016 0.000 1.015 233 L CA -0.963 53.851 54.840 -0.043 0.000 0.826 233 L CB 1.907 43.730 42.059 -0.393 0.000 1.373 233 L HN 0.507 nan 8.230 nan 0.000 0.450 234 D N -0.887 119.548 120.400 0.059 0.000 2.490 234 D HA 0.225 4.867 4.640 0.003 0.000 0.232 234 D C 0.408 176.846 176.300 0.230 0.000 1.053 234 D CA -0.791 53.247 54.000 0.064 0.000 0.914 234 D CB 2.049 42.761 40.800 -0.148 0.000 1.431 234 D HN 0.243 nan 8.370 nan 0.000 0.483 235 R N 1.430 122.032 120.500 0.170 0.000 2.154 235 R HA -0.077 4.265 4.340 0.003 0.000 0.248 235 R C 2.043 178.400 176.300 0.096 0.000 1.155 235 R CA 2.061 58.245 56.100 0.140 0.000 0.979 235 R CB -1.193 29.112 30.300 0.009 0.000 0.869 235 R HN 0.701 nan 8.270 nan 0.000 0.452 236 G N -0.328 108.548 108.800 0.125 0.000 2.535 236 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 236 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 236 G C 1.281 176.209 174.900 0.048 0.000 1.122 236 G CA 0.693 45.836 45.100 0.072 0.000 0.769 236 G HN 0.553 nan 8.290 nan 0.000 0.549 237 F N 0.933 120.891 119.950 0.013 0.000 2.134 237 F HA 0.101 4.630 4.527 0.003 0.000 0.299 237 F C 0.680 176.488 175.800 0.012 0.000 1.097 237 F CA 0.948 58.971 58.000 0.038 0.000 1.264 237 F CB 0.079 39.124 39.000 0.074 0.000 1.001 237 F HN 0.106 nan 8.300 nan 0.000 0.479 238 D N 0.556 120.198 120.400 -1.263 0.000 2.552 238 D HA 0.309 4.951 4.640 0.003 0.000 0.285 238 D C -2.426 173.489 176.300 -0.642 0.000 1.206 238 D CA -2.555 50.874 54.000 -0.953 0.000 0.826 238 D CB 0.839 40.903 40.800 -1.227 0.000 1.179 238 D HN -0.073 nan 8.370 nan 0.000 0.508 239 P HA 0.043 nan 4.420 nan 0.000 0.239 239 P C 0.692 177.616 177.300 -0.626 0.000 1.184 239 P CA 0.507 63.207 63.100 -0.667 0.000 0.760 239 P CB 0.505 31.551 31.700 -1.089 0.000 0.884 240 S N -1.350 114.065 115.700 -0.474 0.000 2.398 240 S HA -0.037 4.435 4.470 0.003 0.000 0.220 240 S C 1.985 176.424 174.600 -0.267 0.000 1.046 240 S CA 0.705 58.706 58.200 -0.333 0.000 0.953 240 S CB -0.827 62.026 63.200 -0.577 0.000 0.856 240 S HN 0.115 nan 8.310 nan 0.000 0.506 241 S N 2.794 118.398 115.700 -0.161 0.000 2.368 241 S HA -0.085 4.387 4.470 0.003 0.000 0.226 241 S C -0.756 173.839 174.600 -0.008 0.000 1.044 241 S CA 1.750 59.979 58.200 0.048 0.000 1.062 241 S CB -1.441 61.887 63.200 0.212 0.000 0.931 241 S HN 0.478 nan 8.310 nan 0.000 0.440 242 P HA -0.004 nan 4.420 nan 0.000 0.228 242 P C 1.042 178.327 177.300 -0.024 0.000 1.151 242 P CA 1.049 64.128 63.100 -0.036 0.000 0.770 242 P CB -0.322 31.346 31.700 -0.053 0.000 0.786 243 V N -5.621 114.283 119.914 -0.016 0.000 3.604 243 V HA 0.224 4.346 4.120 0.003 0.000 0.277 243 V C 0.949 177.036 176.094 -0.012 0.000 1.399 243 V CA -0.188 62.112 62.300 0.002 0.000 1.034 243 V CB -0.821 31.039 31.823 0.063 0.000 0.824 243 V HN -0.183 nan 8.190 nan 0.000 0.439 244 L N 1.576 122.785 121.223 -0.023 0.000 2.456 244 L HA 0.316 4.658 4.340 0.003 0.000 0.272 244 L C 0.283 177.177 176.870 0.040 0.000 1.189 244 L CA -0.128 54.720 54.840 0.013 0.000 0.846 244 L CB -0.089 41.938 42.059 -0.054 0.000 1.111 244 L HN 0.286 nan 8.230 nan 0.000 0.475 245 H N 2.502 121.585 119.070 0.021 0.000 3.086 245 H HA 0.115 4.673 4.556 0.004 0.000 0.265 245 H C -0.200 175.161 175.328 0.055 0.000 1.092 245 H CA -0.019 56.053 56.048 0.039 0.000 1.487 245 H CB -0.001 29.785 29.762 0.040 0.000 1.514 245 H HN 0.358 nan 8.280 nan 0.000 0.497 246 E N 2.997 123.256 120.200 0.099 0.000 2.319 246 E HA 0.107 4.459 4.350 0.003 0.000 0.268 246 E C 0.760 177.387 176.600 0.045 0.000 1.050 246 E CA -0.346 56.102 56.400 0.079 0.000 0.878 246 E CB 1.708 31.439 29.700 0.051 0.000 1.066 246 E HN 0.617 nan 8.360 nan 0.000 0.406 247 L N 0.424 121.632 121.223 -0.025 0.000 2.575 247 L HA 0.037 4.379 4.340 0.003 0.000 0.228 247 L C 1.158 177.881 176.870 -0.245 0.000 1.075 247 L CA 0.100 54.850 54.840 -0.151 0.000 0.867 247 L CB 0.176 42.064 42.059 -0.284 0.000 1.097 247 L HN 0.520 nan 8.230 nan 0.000 0.485 248 T N -2.573 111.885 114.554 -0.161 0.000 2.906 248 T HA -0.083 4.269 4.350 0.003 0.000 0.320 248 T C 0.928 175.625 174.700 -0.005 0.000 1.088 248 T CA -0.233 61.823 62.100 -0.073 0.000 1.120 248 T CB 0.768 69.640 68.868 0.007 0.000 1.000 248 T HN 0.034 nan 8.240 nan 0.000 0.550 249 F N 1.318 121.192 119.950 -0.126 0.000 2.011 249 F HA -0.132 4.397 4.527 0.003 0.000 0.296 249 F C 2.875 178.635 175.800 -0.066 0.000 1.144 249 F CA 2.318 60.240 58.000 -0.129 0.000 1.185 249 F CB -0.670 38.198 39.000 -0.220 0.000 0.961 249 F HN 0.869 nan 8.300 nan 0.000 0.485 250 Q N 0.134 119.920 119.800 -0.023 0.000 2.045 250 Q HA -0.268 4.074 4.340 0.003 0.000 0.206 250 Q C 2.261 178.351 176.000 0.149 0.000 0.991 250 Q CA 2.096 57.946 55.803 0.078 0.000 0.851 250 Q CB -0.566 28.162 28.738 -0.016 0.000 0.911 250 Q HN 0.534 nan 8.270 nan 0.000 0.418 251 A N 1.109 123.963 122.820 0.056 0.000 1.865 251 A HA -0.265 4.057 4.320 0.003 0.000 0.217 251 A C 2.147 179.748 177.584 0.028 0.000 1.191 251 A CA 1.935 53.997 52.037 0.042 0.000 0.623 251 A CB -0.878 18.137 19.000 0.026 0.000 0.826 251 A HN 0.681 nan 8.150 nan 0.000 0.444 252 M N 0.673 120.256 119.600 -0.028 0.000 2.108 252 M HA -0.197 4.285 4.480 0.003 0.000 0.261 252 M C 2.311 178.552 176.300 -0.098 0.000 1.066 252 M CA 2.511 57.779 55.300 -0.053 0.000 1.107 252 M CB -0.261 32.299 32.600 -0.067 0.000 1.356 252 M HN 0.595 nan 8.290 nan 0.000 0.406 253 S N -0.601 114.990 115.700 -0.182 0.000 2.355 253 S HA -0.179 4.293 4.470 0.003 0.000 0.222 253 S C 1.730 176.222 174.600 -0.179 0.000 1.031 253 S CA 1.158 59.189 58.200 -0.283 0.000 0.993 253 S CB -1.253 61.642 63.200 -0.508 0.000 0.859 253 S HN 0.639 nan 8.310 nan 0.000 0.453 254 Y N 2.349 122.574 120.300 -0.125 0.000 2.224 254 Y HA -0.077 4.475 4.550 0.003 0.000 0.289 254 Y C 2.629 178.478 175.900 -0.085 0.000 1.146 254 Y CA 1.484 59.542 58.100 -0.069 0.000 1.182 254 Y CB -0.641 37.813 38.460 -0.010 0.000 0.983 254 Y HN 0.341 nan 8.280 nan 0.000 0.524 255 D N -0.228 120.204 120.400 0.053 0.000 2.075 255 D HA -0.148 4.494 4.640 0.003 0.000 0.196 255 D C 2.097 178.352 176.300 -0.074 0.000 0.985 255 D CA 1.477 55.460 54.000 -0.028 0.000 0.834 255 D CB -0.342 40.415 40.800 -0.072 0.000 0.987 255 D HN 0.218 nan 8.370 nan 0.000 0.452 256 L N -0.085 121.076 121.223 -0.103 0.000 1.976 256 L HA -0.032 4.310 4.340 0.003 0.000 0.209 256 L C 1.016 177.741 176.870 -0.242 0.000 1.071 256 L CA 0.534 55.282 54.840 -0.154 0.000 0.746 256 L CB -0.610 41.334 42.059 -0.192 0.000 0.890 256 L HN 0.057 nan 8.230 nan 0.000 0.432 257 L N 0.978 122.038 121.223 -0.272 0.000 2.395 257 L HA 0.216 4.558 4.340 0.003 0.000 0.269 257 L C -1.950 174.857 176.870 -0.104 0.000 1.133 257 L CA -1.834 52.875 54.840 -0.219 0.000 0.812 257 L CB -0.077 41.872 42.059 -0.183 0.000 1.125 257 L HN -0.088 nan 8.230 nan 0.000 0.452 258 P HA 0.175 nan 4.420 nan 0.000 0.241 258 P C -0.458 176.827 177.300 -0.024 0.000 1.760 258 P CA 0.264 63.348 63.100 -0.027 0.000 1.081 258 P CB -0.252 31.444 31.700 -0.006 0.000 1.975 259 I N 2.205 122.737 120.570 -0.063 0.000 2.304 259 I HA 0.215 4.387 4.170 0.003 0.000 0.291 259 I C 0.644 176.741 176.117 -0.034 0.000 1.018 259 I CA -0.382 60.861 61.300 -0.095 0.000 1.260 259 I CB 1.026 38.820 38.000 -0.342 0.000 1.390 259 I HN 0.048 nan 8.210 nan 0.000 0.475 260 E N 6.507 126.701 120.200 -0.011 0.000 2.158 260 E HA 0.292 4.644 4.350 0.003 0.000 0.271 260 E C -0.476 176.147 176.600 0.038 0.000 0.911 260 E CA -0.657 55.754 56.400 0.019 0.000 0.767 260 E CB 0.984 30.687 29.700 0.005 0.000 1.120 260 E HN 0.483 nan 8.360 nan 0.000 0.405 261 N N 3.425 122.174 118.700 0.082 0.000 2.735 261 N HA -0.182 4.560 4.740 0.003 0.000 0.248 261 N C -0.966 174.608 175.510 0.107 0.000 1.083 261 N CA 1.233 54.344 53.050 0.101 0.000 0.703 261 N CB -1.129 37.395 38.487 0.061 0.000 1.005 261 N HN 0.779 nan 8.380 nan 0.000 0.550 262 D N -2.760 117.731 120.400 0.152 0.000 2.870 262 D HA -0.163 4.479 4.640 0.003 0.000 0.228 262 D C -0.549 175.729 176.300 -0.038 0.000 1.147 262 D CA 0.889 54.950 54.000 0.102 0.000 0.757 262 D CB -1.484 39.403 40.800 0.145 0.000 1.091 262 D HN 0.308 nan 8.370 nan 0.000 0.429 263 V N 1.655 121.550 119.914 -0.033 0.000 2.326 263 V HA 0.255 4.377 4.120 0.003 0.000 0.281 263 V C -0.013 176.082 176.094 0.002 0.000 1.015 263 V CA -0.958 61.326 62.300 -0.026 0.000 0.823 263 V CB 1.110 32.921 31.823 -0.020 0.000 1.009 263 V HN 0.142 nan 8.190 nan 0.000 0.436 264 Y N 5.502 125.728 120.300 -0.123 0.000 2.301 264 Y HA 0.601 5.153 4.550 0.003 0.000 0.325 264 Y C 0.085 175.996 175.900 0.019 0.000 1.203 264 Y CA -0.954 57.096 58.100 -0.083 0.000 1.255 264 Y CB 1.099 39.501 38.460 -0.097 0.000 1.232 264 Y HN 0.531 nan 8.280 nan 0.000 0.501 265 K N 6.231 126.256 120.400 -0.625 0.000 2.443 265 K HA 0.403 4.725 4.320 0.003 0.000 0.252 265 K C -1.917 174.310 176.600 -0.622 0.000 0.933 265 K CA -0.817 55.161 56.287 -0.516 0.000 0.792 265 K CB 2.242 34.588 32.500 -0.256 0.000 1.185 265 K HN 0.647 nan 8.250 nan 0.000 0.425 266 Y N -1.013 118.946 120.300 -0.569 0.000 2.597 266 Y HA 0.368 4.920 4.550 0.003 0.000 0.340 266 Y C -1.080 174.710 175.900 -0.182 0.000 1.097 266 Y CA -1.491 56.409 58.100 -0.334 0.000 1.037 266 Y CB 0.984 39.287 38.460 -0.262 0.000 1.305 266 Y HN 0.572 nan 8.280 nan 0.000 0.463 267 E N 1.072 121.255 120.200 -0.028 0.000 2.197 267 E HA 0.456 4.808 4.350 0.003 0.000 0.281 267 E C -0.280 176.314 176.600 -0.010 0.000 0.995 267 E CA -0.755 55.598 56.400 -0.079 0.000 0.808 267 E CB 1.618 31.313 29.700 -0.009 0.000 1.093 267 E HN 0.791 nan 8.360 nan 0.000 0.394 277 K N 2.404 122.476 120.400 -0.548 0.000 2.156 277 K HA 0.780 5.102 4.320 0.003 0.000 0.250 277 K C -0.858 175.508 176.600 -0.390 0.000 0.955 277 K CA -0.838 55.167 56.287 -0.469 0.000 0.855 277 K CB 2.451 34.615 32.500 -0.560 0.000 1.101 277 K HN 0.677 nan 8.250 nan 0.000 0.434 278 E N 1.539 121.614 120.200 -0.209 0.000 2.191 278 E HA 0.294 4.646 4.350 0.003 0.000 0.263 278 E C -1.198 175.373 176.600 -0.049 0.000 0.881 278 E CA -0.703 55.620 56.400 -0.128 0.000 0.757 278 E CB 2.117 31.755 29.700 -0.104 0.000 1.147 278 E HN 0.125 nan 8.360 nan 0.000 0.414 279 V N 3.586 123.510 119.914 0.017 0.000 2.513 279 V HA 0.299 4.421 4.120 0.003 0.000 0.299 279 V C -0.610 175.483 176.094 -0.002 0.000 1.035 279 V CA -0.902 61.425 62.300 0.045 0.000 0.889 279 V CB 1.758 33.672 31.823 0.151 0.000 0.988 279 V HN 0.504 nan 8.190 nan 0.000 0.440 280 L N 5.759 126.955 121.223 -0.046 0.000 2.265 280 L HA 0.497 4.839 4.340 0.003 0.000 0.289 280 L C -0.122 176.637 176.870 -0.184 0.000 1.033 280 L CA 0.134 54.920 54.840 -0.090 0.000 0.814 280 L CB 0.998 43.017 42.059 -0.066 0.000 1.203 280 L HN 0.562 nan 8.230 nan 0.000 0.423 281 L N 5.333 126.371 121.223 -0.309 0.000 2.480 281 L HA 0.241 4.583 4.340 0.003 0.000 0.243 281 L C -0.248 176.274 176.870 -0.580 0.000 1.315 281 L CA -0.553 53.869 54.840 -0.697 0.000 1.231 281 L CB -0.952 40.459 42.059 -1.081 0.000 1.444 281 L HN 0.652 nan 8.230 nan 0.000 0.409 282 D N -1.593 118.613 120.400 -0.323 0.000 2.567 282 D HA 0.113 4.755 4.640 0.003 0.000 0.275 282 D C 0.629 176.915 176.300 -0.023 0.000 1.195 282 D CA -0.665 53.235 54.000 -0.166 0.000 1.087 282 D CB 0.691 41.428 40.800 -0.105 0.000 1.165 282 D HN 0.051 nan 8.370 nan 0.000 0.609 283 E N -1.108 119.112 120.200 0.033 0.000 2.442 283 E HA -0.040 4.312 4.350 0.003 0.000 0.195 283 E C 0.462 177.108 176.600 0.078 0.000 1.030 283 E CA 0.118 56.585 56.400 0.110 0.000 0.869 283 E CB 0.079 29.828 29.700 0.081 0.000 0.857 283 E HN 0.354 nan 8.360 nan 0.000 0.505 284 D N 1.363 121.784 120.400 0.035 0.000 2.350 284 D HA -0.106 4.536 4.640 0.003 0.000 0.216 284 D C 0.383 176.701 176.300 0.030 0.000 0.968 284 D CA 0.875 54.889 54.000 0.024 0.000 0.894 284 D CB -0.035 40.766 40.800 0.002 0.000 0.909 284 D HN 0.033 nan 8.370 nan 0.000 0.520 285 D N 1.115 121.552 120.400 0.062 0.000 2.468 285 D HA -0.004 4.638 4.640 0.003 0.000 0.218 285 D C 0.561 176.948 176.300 0.145 0.000 1.155 285 D CA -0.296 53.759 54.000 0.091 0.000 0.924 285 D CB 0.594 41.475 40.800 0.135 0.000 1.029 285 D HN -0.141 nan 8.370 nan 0.000 0.515 286 D N 2.701 123.136 120.400 0.058 0.000 2.149 286 D HA -0.186 4.456 4.640 0.003 0.000 0.198 286 D C 1.925 178.243 176.300 0.029 0.000 0.990 286 D CA 0.555 54.577 54.000 0.037 0.000 0.839 286 D CB 0.272 41.075 40.800 0.006 0.000 0.948 286 D HN 0.372 nan 8.370 nan 0.000 0.460 287 L N 0.783 122.019 121.223 0.020 0.000 2.017 287 L HA -0.107 4.235 4.340 0.003 0.000 0.208 287 L C 2.155 179.096 176.870 0.117 0.000 1.073 287 L CA 1.570 56.422 54.840 0.020 0.000 0.745 287 L CB -0.819 41.185 42.059 -0.092 0.000 0.894 287 L HN 0.252 nan 8.230 nan 0.000 0.432 288 W N 0.564 121.949 121.300 0.143 0.000 2.318 288 W HA -0.292 4.371 4.660 0.005 0.000 0.313 288 W C 2.174 178.610 176.519 -0.138 0.000 1.221 288 W CA 2.205 59.522 57.345 -0.047 0.000 1.266 288 W CB -0.325 29.183 29.460 0.081 0.000 1.150 288 W HN 0.219 nan 8.180 nan 0.000 0.496 289 I N 1.452 121.949 120.570 -0.121 0.000 2.530 289 I HA -0.259 3.913 4.170 0.003 0.000 0.257 289 I C 2.463 178.365 176.117 -0.358 0.000 1.179 289 I CA 1.371 62.501 61.300 -0.283 0.000 1.440 289 I CB -0.834 37.115 38.000 -0.084 0.000 1.087 289 I HN 0.012 nan 8.210 nan 0.000 0.440 290 A N -0.099 122.558 122.820 -0.272 0.000 2.238 290 A HA 0.231 4.553 4.320 0.003 0.000 0.210 290 A C 1.920 179.310 177.584 -0.324 0.000 1.179 290 A CA 0.434 52.328 52.037 -0.238 0.000 0.827 290 A CB -0.048 18.871 19.000 -0.136 0.000 0.856 290 A HN 0.426 nan 8.150 nan 0.000 0.488 291 L N -2.289 118.635 121.223 -0.498 0.000 2.878 291 L HA 0.177 4.519 4.340 0.003 0.000 0.253 291 L C 2.174 178.672 176.870 -0.620 0.000 1.135 291 L CA -0.116 54.367 54.840 -0.596 0.000 0.943 291 L CB -0.127 41.411 42.059 -0.868 0.000 1.307 291 L HN 0.205 nan 8.230 nan 0.000 0.545 292 R N 0.541 120.522 120.500 -0.866 0.000 2.133 292 R HA -0.208 4.134 4.340 0.003 0.000 0.245 292 R C 1.079 177.089 176.300 -0.482 0.000 1.137 292 R CA 2.131 57.670 56.100 -0.934 0.000 0.947 292 R CB -0.472 29.050 30.300 -1.297 0.000 0.865 292 R HN 0.519 nan 8.270 nan 0.000 0.437 293 H N -0.366 118.546 119.070 -0.262 0.000 2.520 293 H HA 0.209 4.767 4.556 0.004 0.000 0.284 293 H C -0.228 175.045 175.328 -0.092 0.000 1.037 293 H CA -0.522 55.435 56.048 -0.150 0.000 1.168 293 H CB 0.473 30.142 29.762 -0.155 0.000 1.497 293 H HN -0.169 nan 8.280 nan 0.000 0.547 294 K N 1.338 121.719 120.400 -0.032 0.000 2.174 294 K HA 0.076 4.398 4.320 0.003 0.000 0.275 294 K C 0.005 176.645 176.600 0.066 0.000 1.015 294 K CA -0.477 55.807 56.287 -0.004 0.000 0.933 294 K CB 0.946 33.392 32.500 -0.091 0.000 1.025 294 K HN 0.339 nan 8.250 nan 0.000 0.463 295 H N 3.418 122.493 119.070 0.008 0.000 2.964 295 H HA -0.020 4.538 4.556 0.003 0.000 0.328 295 H C 1.209 176.554 175.328 0.027 0.000 1.030 295 H CA 0.414 56.477 56.048 0.026 0.000 1.445 295 H CB 0.568 30.339 29.762 0.014 0.000 1.449 295 H HN 0.648 nan 8.280 nan 0.000 0.581 296 I N 4.086 124.719 120.570 0.105 0.000 2.657 296 I HA -0.285 3.887 4.170 0.003 0.000 0.261 296 I C 1.839 178.070 176.117 0.189 0.000 1.212 296 I CA 1.364 62.761 61.300 0.162 0.000 1.453 296 I CB -0.211 37.826 38.000 0.061 0.000 1.092 296 I HN 0.693 nan 8.210 nan 0.000 0.452 297 A N 0.254 123.287 122.820 0.355 0.000 1.968 297 A HA -0.157 4.165 4.320 0.003 0.000 0.217 297 A C 1.988 179.596 177.584 0.040 0.000 1.169 297 A CA 1.258 53.361 52.037 0.111 0.000 0.638 297 A CB -0.371 18.611 19.000 -0.031 0.000 0.812 297 A HN 0.586 nan 8.150 nan 0.000 0.446 298 E N -0.530 119.705 120.200 0.058 0.000 2.489 298 E HA 0.059 4.411 4.350 0.003 0.000 0.193 298 E C 1.468 178.057 176.600 -0.019 0.000 1.057 298 E CA 0.221 56.624 56.400 0.005 0.000 0.866 298 E CB 0.140 29.842 29.700 0.004 0.000 0.916 298 E HN 0.342 nan 8.360 nan 0.000 0.500 299 V N 1.265 121.170 119.914 -0.015 0.000 2.427 299 V HA -0.264 3.858 4.120 0.003 0.000 0.248 299 V C 2.297 178.347 176.094 -0.072 0.000 1.051 299 V CA 2.311 64.552 62.300 -0.099 0.000 1.048 299 V CB -0.171 31.595 31.823 -0.096 0.000 0.666 299 V HN 0.393 nan 8.190 nan 0.000 0.456 300 S N -0.234 115.453 115.700 -0.021 0.000 2.343 300 S HA -0.319 4.153 4.470 0.003 0.000 0.219 300 S C 1.865 176.460 174.600 -0.008 0.000 1.033 300 S CA 1.729 59.925 58.200 -0.007 0.000 1.014 300 S CB -0.795 62.406 63.200 0.001 0.000 0.915 300 S HN 0.723 nan 8.310 nan 0.000 0.435 301 Q N 0.593 120.386 119.800 -0.012 0.000 2.364 301 Q HA -0.082 4.260 4.340 0.003 0.000 0.209 301 Q C 2.115 178.111 176.000 -0.007 0.000 0.977 301 Q CA 1.333 57.130 55.803 -0.008 0.000 0.885 301 Q CB -0.174 28.557 28.738 -0.012 0.000 0.941 301 Q HN 0.656 nan 8.270 nan 0.000 0.464 302 E N 0.417 120.605 120.200 -0.019 0.000 2.033 302 E HA -0.130 4.222 4.350 0.003 0.000 0.189 302 E C 1.937 178.549 176.600 0.021 0.000 0.979 302 E CA 1.262 57.650 56.400 -0.020 0.000 0.802 302 E CB -0.055 29.603 29.700 -0.070 0.000 0.763 302 E HN 0.248 nan 8.360 nan 0.000 0.449 303 V N -1.082 118.854 119.914 0.036 0.000 2.594 303 V HA -0.203 3.919 4.120 0.003 0.000 0.253 303 V C 1.978 178.144 176.094 0.120 0.000 1.069 303 V CA 2.193 64.582 62.300 0.148 0.000 1.082 303 V CB -1.246 30.681 31.823 0.174 0.000 0.680 303 V HN 0.182 nan 8.190 nan 0.000 0.469 304 T N 0.333 114.914 114.554 0.045 0.000 2.737 304 T HA -0.150 4.202 4.350 0.003 0.000 0.265 304 T C 1.991 176.702 174.700 0.018 0.000 1.038 304 T CA 1.965 64.069 62.100 0.008 0.000 1.144 304 T CB -0.368 68.501 68.868 0.002 0.000 0.866 304 T HN 0.554 nan 8.240 nan 0.000 0.434 305 R N 0.770 121.290 120.500 0.033 0.000 2.091 305 R HA -0.093 4.249 4.340 0.003 0.000 0.238 305 R C 2.685 179.031 176.300 0.077 0.000 1.136 305 R CA 1.572 57.697 56.100 0.040 0.000 0.959 305 R CB -0.441 29.877 30.300 0.030 0.000 0.856 305 R HN 0.205 nan 8.270 nan 0.000 0.437 306 S N 0.304 116.081 115.700 0.127 0.000 2.399 306 S HA -0.054 4.418 4.470 0.003 0.000 0.231 306 S C 1.749 176.482 174.600 0.222 0.000 1.022 306 S CA 0.888 59.230 58.200 0.238 0.000 0.983 306 S CB -0.061 63.387 63.200 0.413 0.000 0.803 306 S HN 0.265 nan 8.310 nan 0.000 0.480 307 L N 1.536 122.769 121.223 0.018 0.000 1.961 307 L HA -0.146 4.196 4.340 0.003 0.000 0.209 307 L C 2.588 179.492 176.870 0.057 0.000 1.075 307 L CA 1.797 56.585 54.840 -0.087 0.000 0.749 307 L CB -0.782 41.150 42.059 -0.211 0.000 0.890 307 L HN 0.387 nan 8.230 nan 0.000 0.433 308 K N -0.110 120.304 120.400 0.024 0.000 2.173 308 K HA -0.290 4.032 4.320 0.003 0.000 0.207 308 K C 1.555 178.177 176.600 0.036 0.000 1.046 308 K CA 2.187 58.487 56.287 0.022 0.000 0.929 308 K CB -0.453 32.054 32.500 0.012 0.000 0.720 308 K HN 0.303 nan 8.250 nan 0.000 0.453 309 D N 0.725 121.169 120.400 0.074 0.000 2.087 309 D HA -0.213 4.429 4.640 0.003 0.000 0.201 309 D C 1.823 178.187 176.300 0.106 0.000 0.980 309 D CA 1.170 55.222 54.000 0.086 0.000 0.849 309 D CB -0.315 40.553 40.800 0.113 0.000 1.001 309 D HN 0.282 nan 8.370 nan 0.000 0.452 310 F N 1.361 121.337 119.950 0.043 0.000 2.126 310 F HA -0.204 4.325 4.527 0.003 0.000 0.299 310 F C 2.429 178.237 175.800 0.013 0.000 1.096 310 F CA 2.680 60.714 58.000 0.057 0.000 1.255 310 F CB -0.753 38.340 39.000 0.154 0.000 0.997 310 F HN 0.114 nan 8.300 nan 0.000 0.479 311 S N -1.062 114.537 115.700 -0.169 0.000 2.423 311 S HA -0.139 4.333 4.470 0.003 0.000 0.231 311 S C 1.913 176.368 174.600 -0.243 0.000 1.014 311 S CA 1.296 59.322 58.200 -0.291 0.000 0.965 311 S CB -0.766 62.416 63.200 -0.030 0.000 0.785 311 S HN 0.393 nan 8.310 nan 0.000 0.495 312 S N 1.066 116.678 115.700 -0.146 0.000 2.503 312 S HA 0.157 4.629 4.470 0.003 0.000 0.217 312 S C 1.871 176.400 174.600 -0.119 0.000 0.999 312 S CA 0.543 58.679 58.200 -0.105 0.000 0.914 312 S CB -0.270 62.900 63.200 -0.051 0.000 0.782 312 S HN 0.658 nan 8.310 nan 0.000 0.520 313 S N 1.374 116.987 115.700 -0.146 0.000 2.380 313 S HA -0.124 4.348 4.470 0.003 0.000 0.229 313 S C 0.516 175.032 174.600 -0.139 0.000 1.043 313 S CA 1.246 59.374 58.200 -0.120 0.000 1.038 313 S CB -0.053 63.078 63.200 -0.115 0.000 0.872 313 S HN 0.496 nan 8.310 nan 0.000 0.456 314 K N -0.824 119.449 120.400 -0.211 0.000 2.495 314 K HA 0.639 4.961 4.320 0.003 0.000 0.268 314 K C -1.129 175.359 176.600 -0.187 0.000 1.008 314 K CA -1.056 55.123 56.287 -0.181 0.000 0.882 314 K CB 1.259 33.642 32.500 -0.196 0.000 1.443 314 K HN -0.073 nan 8.250 nan 0.000 0.447 323 T N 0.163 114.719 114.554 0.004 0.000 3.051 323 T HA 0.969 5.321 4.350 0.003 0.000 0.356 323 T C 2.131 176.833 174.700 0.004 0.000 1.204 323 T CA 2.728 64.830 62.100 0.004 0.000 0.990 323 T CB -0.741 68.130 68.868 0.004 0.000 1.628 323 T HN 2.796 nan 8.240 nan 0.000 0.550 324 M N -1.305 118.297 119.600 0.004 0.000 7.319 324 M HA -0.145 4.337 4.480 0.003 0.000 0.297 324 M C 2.297 178.599 176.300 0.003 0.000 0.480 324 M CA 4.941 60.243 55.300 0.003 0.000 1.311 324 M CB -2.623 29.979 32.600 0.002 0.000 0.421 324 M HN 2.232 nan 8.290 nan 0.000 0.598 325 R N 0.065 120.566 120.500 0.003 0.000 2.070 325 R HA 0.165 4.508 4.340 0.003 0.000 0.232 325 R C 3.083 179.385 176.300 0.003 0.000 1.138 325 R CA 3.388 59.489 56.100 0.003 0.000 0.936 325 R CB -2.550 27.751 30.300 0.001 0.000 0.839 325 R HN 2.387 nan 8.270 nan 0.000 0.429 326 D N -0.121 120.281 120.400 0.003 0.000 2.228 326 D HA 0.172 4.814 4.640 0.003 0.000 0.203 326 D C 2.350 178.654 176.300 0.006 0.000 0.988 326 D CA 2.662 56.664 54.000 0.003 0.000 0.864 326 D CB -0.657 40.144 40.800 0.002 0.000 0.928 326 D HN 0.749 nan 8.370 nan 0.000 0.469 327 L N -0.005 121.222 121.223 0.007 0.000 2.068 327 L HA 0.238 4.580 4.340 0.003 0.000 0.204 327 L C 2.901 179.778 176.870 0.012 0.000 1.076 327 L CA 2.387 57.233 54.840 0.010 0.000 0.753 327 L CB -1.357 40.708 42.059 0.009 0.000 0.910 327 L HN 0.471 nan 8.230 nan 0.000 0.439 328 S N -1.826 113.880 115.700 0.009 0.000 2.474 328 S HA -0.248 4.224 4.470 0.003 0.000 0.235 328 S C 2.163 176.769 174.600 0.011 0.000 0.997 328 S CA 1.677 59.883 58.200 0.009 0.000 0.949 328 S CB -0.256 62.948 63.200 0.006 0.000 0.766 328 S HN 0.823 nan 8.310 nan 0.000 0.517 329 Q N 0.459 120.265 119.800 0.010 0.000 2.163 329 Q HA 0.021 4.363 4.340 0.003 0.000 0.198 329 Q C 2.119 178.128 176.000 0.015 0.000 0.954 329 Q CA 1.202 57.011 55.803 0.009 0.000 0.851 329 Q CB -0.157 28.584 28.738 0.005 0.000 0.928 329 Q HN 0.864 nan 8.270 nan 0.000 0.459 330 M N -0.665 118.946 119.600 0.018 0.000 2.659 330 M HA 0.054 4.536 4.480 0.003 0.000 0.243 330 M C 1.364 177.690 176.300 0.042 0.000 1.111 330 M CA 0.618 55.935 55.300 0.029 0.000 1.070 330 M CB 0.075 32.693 32.600 0.030 0.000 1.525 330 M HN 0.193 nan 8.290 nan 0.000 0.517 331 L N 1.177 122.419 121.223 0.033 0.000 2.202 331 L HA 0.115 4.457 4.340 0.003 0.000 0.205 331 L C 2.074 178.965 176.870 0.037 0.000 1.083 331 L CA 1.665 56.526 54.840 0.034 0.000 0.790 331 L CB -0.349 41.724 42.059 0.023 0.000 0.942 331 L HN 0.193 nan 8.230 nan 0.000 0.452 332 K N -0.323 120.095 120.400 0.030 0.000 2.217 332 K HA -0.057 4.265 4.320 0.003 0.000 0.202 332 K C 1.557 178.181 176.600 0.040 0.000 1.051 332 K CA 0.957 57.262 56.287 0.029 0.000 0.952 332 K CB -0.017 32.494 32.500 0.019 0.000 0.736 332 K HN 0.280 nan 8.250 nan 0.000 0.453 333 K N 0.079 120.506 120.400 0.045 0.000 2.487 333 K HA 0.040 4.362 4.320 0.003 0.000 0.192 333 K C 1.519 178.184 176.600 0.108 0.000 1.027 333 K CA 0.177 56.496 56.287 0.055 0.000 1.054 333 K CB 0.102 32.618 32.500 0.026 0.000 0.824 333 K HN 0.022 nan 8.250 nan 0.000 0.510 334 M N 1.341 121.007 119.600 0.111 0.000 2.098 334 M HA -0.011 4.471 4.480 0.003 0.000 0.262 334 M C -1.281 175.108 176.300 0.148 0.000 1.072 334 M CA 1.166 56.555 55.300 0.148 0.000 1.133 334 M CB -0.562 32.093 32.600 0.092 0.000 1.344 334 M HN -0.110 nan 8.290 nan 0.000 0.414 335 P HA -0.181 nan 4.420 nan 0.000 0.215 335 P C 1.281 178.644 177.300 0.106 0.000 1.157 335 P CA 1.281 64.428 63.100 0.079 0.000 0.868 335 P CB -0.131 31.600 31.700 0.051 0.000 0.788 336 Q N -1.229 118.640 119.800 0.114 0.000 2.181 336 Q HA -0.203 4.139 4.340 0.003 0.000 0.205 336 Q C 2.042 178.169 176.000 0.212 0.000 0.980 336 Q CA 1.602 57.479 55.803 0.123 0.000 0.862 336 Q CB -1.286 27.508 28.738 0.093 0.000 0.905 336 Q HN 0.360 nan 8.270 nan 0.000 0.429 337 Y N -0.069 120.288 120.300 0.095 0.000 2.242 337 Y HA -0.257 4.295 4.550 0.003 0.000 0.291 337 Y C 1.982 177.950 175.900 0.114 0.000 1.137 337 Y CA 1.205 59.389 58.100 0.141 0.000 1.181 337 Y CB 0.305 38.835 38.460 0.116 0.000 0.989 337 Y HN 0.285 nan 8.280 nan 0.000 0.527 338 Q N 0.032 119.955 119.800 0.205 0.000 2.137 338 Q HA -0.148 4.194 4.340 0.003 0.000 0.198 338 Q C 2.008 178.052 176.000 0.073 0.000 0.960 338 Q CA 1.028 56.876 55.803 0.075 0.000 0.847 338 Q CB -0.033 28.722 28.738 0.029 0.000 0.915 338 Q HN 0.446 nan 8.270 nan 0.000 0.448 339 K N 0.806 121.253 120.400 0.078 0.000 2.097 339 K HA -0.202 4.120 4.320 0.003 0.000 0.206 339 K C 1.933 178.540 176.600 0.012 0.000 1.049 339 K CA 1.280 57.589 56.287 0.036 0.000 0.933 339 K CB 0.013 32.533 32.500 0.032 0.000 0.717 339 K HN 0.052 nan 8.250 nan 0.000 0.442 340 E N 1.144 121.375 120.200 0.051 0.000 2.106 340 E HA -0.078 4.274 4.350 0.003 0.000 0.192 340 E C 1.783 178.378 176.600 -0.008 0.000 0.984 340 E CA 0.789 57.164 56.400 -0.041 0.000 0.806 340 E CB -0.015 29.667 29.700 -0.030 0.000 0.750 340 E HN 0.179 nan 8.360 nan 0.000 0.458 341 L N -0.321 120.959 121.223 0.096 0.000 2.056 341 L HA -0.128 4.214 4.340 0.003 0.000 0.207 341 L C 2.534 179.456 176.870 0.086 0.000 1.078 341 L CA 1.293 56.208 54.840 0.124 0.000 0.749 341 L CB -0.554 41.549 42.059 0.072 0.000 0.901 341 L HN 0.157 nan 8.230 nan 0.000 0.433 342 S N -0.133 115.587 115.700 0.033 0.000 2.399 342 S HA -0.190 4.282 4.470 0.003 0.000 0.231 342 S C 1.949 176.520 174.600 -0.049 0.000 1.022 342 S CA 1.297 59.506 58.200 0.015 0.000 0.983 342 S CB -0.021 63.183 63.200 0.007 0.000 0.803 342 S HN 0.331 nan 8.310 nan 0.000 0.480 343 K N -0.387 119.928 120.400 -0.142 0.000 2.002 343 K HA -0.117 4.205 4.320 0.003 0.000 0.209 343 K C 1.895 178.246 176.600 -0.415 0.000 1.048 343 K CA 1.941 58.013 56.287 -0.358 0.000 0.930 343 K CB -0.469 31.756 32.500 -0.459 0.000 0.714 343 K HN 0.480 nan 8.250 nan 0.000 0.438 344 Y N 1.444 121.630 120.300 -0.190 0.000 2.224 344 Y HA -0.248 4.304 4.550 0.004 0.000 0.289 344 Y C 2.934 178.818 175.900 -0.026 0.000 1.146 344 Y CA 1.552 59.587 58.100 -0.108 0.000 1.182 344 Y CB -0.275 38.133 38.460 -0.086 0.000 0.983 344 Y HN 0.207 nan 8.280 nan 0.000 0.524 345 S N -1.604 114.185 115.700 0.148 0.000 2.387 345 S HA -0.157 4.315 4.470 0.003 0.000 0.226 345 S C 1.953 176.660 174.600 0.178 0.000 1.026 345 S CA 1.403 59.723 58.200 0.199 0.000 0.972 345 S CB -0.947 62.374 63.200 0.201 0.000 0.814 345 S HN 0.347 nan 8.310 nan 0.000 0.477 346 T N 1.744 116.306 114.554 0.014 0.000 2.684 346 T HA -0.130 4.222 4.350 0.003 0.000 0.267 346 T C 1.530 176.277 174.700 0.078 0.000 1.036 346 T CA 1.951 64.008 62.100 -0.071 0.000 1.148 346 T CB -0.617 68.227 68.868 -0.039 0.000 0.863 346 T HN 0.706 nan 8.240 nan 0.000 0.436 347 H N -0.365 118.745 119.070 0.067 0.000 2.462 347 H HA 0.062 4.620 4.556 0.003 0.000 0.292 347 H C 1.971 177.368 175.328 0.115 0.000 1.049 347 H CA 0.188 56.304 56.048 0.114 0.000 1.334 347 H CB 0.069 29.855 29.762 0.039 0.000 1.404 347 H HN 0.122 nan 8.280 nan 0.000 0.544 348 L N 0.032 121.383 121.223 0.212 0.000 2.005 348 L HA -0.165 4.177 4.340 0.003 0.000 0.207 348 L C 2.051 178.960 176.870 0.065 0.000 1.072 348 L CA 1.804 56.714 54.840 0.117 0.000 0.744 348 L CB -0.988 41.114 42.059 0.072 0.000 0.895 348 L HN 0.299 nan 8.230 nan 0.000 0.433 349 H N -1.707 117.347 119.070 -0.026 0.000 2.422 349 H HA -0.180 4.378 4.556 0.004 0.000 0.298 349 H C 1.885 177.240 175.328 0.046 0.000 1.098 349 H CA 1.507 57.523 56.048 -0.053 0.000 1.315 349 H CB -0.147 29.391 29.762 -0.374 0.000 1.382 349 H HN 0.124 nan 8.280 nan 0.000 0.523 350 L N 0.218 121.526 121.223 0.142 0.000 2.023 350 L HA 0.017 4.359 4.340 0.003 0.000 0.205 350 L C 2.395 179.276 176.870 0.017 0.000 1.073 350 L CA 1.749 56.552 54.840 -0.062 0.000 0.745 350 L CB -1.142 40.816 42.059 -0.168 0.000 0.900 350 L HN 0.228 nan 8.230 nan 0.000 0.435 351 A N -0.596 122.345 122.820 0.202 0.000 1.873 351 A HA -0.324 3.998 4.320 0.003 0.000 0.218 351 A C 2.313 179.965 177.584 0.114 0.000 1.193 351 A CA 2.072 54.252 52.037 0.239 0.000 0.629 351 A CB -1.025 18.134 19.000 0.266 0.000 0.826 351 A HN 0.625 nan 8.150 nan 0.000 0.447 352 E N -0.641 119.613 120.200 0.091 0.000 2.114 352 E HA -0.313 4.039 4.350 0.003 0.000 0.199 352 E C 1.703 178.369 176.600 0.109 0.000 1.008 352 E CA 1.579 58.022 56.400 0.072 0.000 0.810 352 E CB -0.202 29.515 29.700 0.029 0.000 0.739 352 E HN 0.573 nan 8.360 nan 0.000 0.456 353 D N -0.147 120.332 120.400 0.132 0.000 2.117 353 D HA -0.131 4.511 4.640 0.003 0.000 0.197 353 D C 1.943 178.355 176.300 0.187 0.000 0.987 353 D CA 1.024 55.139 54.000 0.193 0.000 0.829 353 D CB -0.391 40.545 40.800 0.228 0.000 0.961 353 D HN 0.285 nan 8.370 nan 0.000 0.460 354 C N 0.240 119.573 119.300 0.055 0.000 2.442 354 C HA -0.088 4.374 4.460 0.003 0.000 0.279 354 C C 2.929 178.007 174.990 0.146 0.000 1.237 354 C CA 0.727 59.761 59.018 0.028 0.000 1.722 354 C CB -1.016 26.681 27.740 -0.072 0.000 2.056 354 C HN 0.440 nan 8.230 nan 0.000 0.469 355 M N 0.364 120.031 119.600 0.111 0.000 2.260 355 M HA -0.202 4.280 4.480 0.003 0.000 0.261 355 M C 2.148 178.569 176.300 0.202 0.000 1.066 355 M CA 1.627 56.995 55.300 0.114 0.000 1.082 355 M CB -0.533 32.093 32.600 0.044 0.000 1.388 355 M HN 0.435 nan 8.290 nan 0.000 0.419 356 K N -0.564 119.956 120.400 0.200 0.000 2.057 356 K HA -0.151 4.171 4.320 0.003 0.000 0.206 356 K C 1.705 178.385 176.600 0.133 0.000 1.050 356 K CA 1.424 57.804 56.287 0.155 0.000 0.935 356 K CB -0.267 32.308 32.500 0.125 0.000 0.715 356 K HN 0.413 nan 8.250 nan 0.000 0.439 357 H N -1.182 117.955 119.070 0.112 0.000 2.462 357 H HA -0.101 4.457 4.556 0.003 0.000 0.292 357 H C 1.613 177.013 175.328 0.120 0.000 1.049 357 H CA 1.102 57.209 56.048 0.098 0.000 1.334 357 H CB -0.249 29.563 29.762 0.085 0.000 1.404 357 H HN 0.265 nan 8.280 nan 0.000 0.544 358 Y N 1.431 121.825 120.300 0.155 0.000 2.293 358 Y HA -0.133 4.419 4.550 0.003 0.000 0.291 358 Y C 0.862 176.799 175.900 0.062 0.000 1.137 358 Y CA 0.386 58.545 58.100 0.097 0.000 1.202 358 Y CB 0.025 38.537 38.460 0.086 0.000 0.990 358 Y HN 0.090 nan 8.280 nan 0.000 0.537 359 Q N 1.190 121.131 119.800 0.235 0.000 2.304 359 Q HA 0.300 4.642 4.340 0.003 0.000 0.315 359 Q C 0.601 176.597 176.000 -0.007 0.000 1.075 359 Q CA 1.647 57.526 55.803 0.126 0.000 0.988 359 Q CB 0.057 28.851 28.738 0.094 0.000 1.146 359 Q HN 0.713 nan 8.270 nan 0.000 0.383 360 G N 1.542 110.320 108.800 -0.036 0.000 2.513 360 G HA2 -0.182 3.780 3.960 0.003 0.000 0.227 360 G HA3 -0.182 3.780 3.960 0.003 0.000 0.227 360 G C 0.454 175.243 174.900 -0.184 0.000 1.176 360 G CA 0.444 45.494 45.100 -0.083 0.000 0.967 360 G HN 1.172 nan 8.290 nan 0.000 0.587 361 T N -3.934 110.487 114.554 -0.222 0.000 5.354 361 T HA -0.123 4.229 4.350 0.003 0.000 0.268 361 T C 1.718 176.311 174.700 -0.179 0.000 2.210 361 T CA 1.535 63.546 62.100 -0.147 0.000 3.779 361 T CB -1.307 67.505 68.868 -0.092 0.000 0.283 361 T HN 1.468 nan 8.240 nan 0.000 0.547 362 V N 3.711 123.477 119.914 -0.247 0.000 3.125 362 V HA 0.118 4.240 4.120 0.003 0.000 0.249 362 V C 2.300 178.187 176.094 -0.344 0.000 1.113 362 V CA 1.704 63.855 62.300 -0.248 0.000 1.106 362 V CB 0.103 31.861 31.823 -0.108 0.000 0.768 362 V HN 0.764 nan 8.190 nan 0.000 0.468 363 D N 1.171 121.258 120.400 -0.522 0.000 2.144 363 D HA -0.222 4.420 4.640 0.003 0.000 0.200 363 D C 1.802 177.978 176.300 -0.208 0.000 0.978 363 D CA 1.268 55.009 54.000 -0.431 0.000 0.833 363 D CB -0.232 40.143 40.800 -0.707 0.000 0.961 363 D HN 0.355 nan 8.370 nan 0.000 0.470 364 K N 0.284 120.564 120.400 -0.200 0.000 2.057 364 K HA -0.025 4.297 4.320 0.003 0.000 0.207 364 K C 2.518 179.040 176.600 -0.130 0.000 1.049 364 K CA 0.851 57.064 56.287 -0.123 0.000 0.931 364 K CB -0.154 32.283 32.500 -0.105 0.000 0.714 364 K HN 0.202 nan 8.250 nan 0.000 0.440 365 L N 0.525 121.635 121.223 -0.189 0.000 2.083 365 L HA -0.238 4.105 4.340 0.003 0.000 0.209 365 L C 2.832 179.559 176.870 -0.238 0.000 1.083 365 L CA 0.821 55.523 54.840 -0.231 0.000 0.752 365 L CB -0.562 41.288 42.059 -0.348 0.000 0.899 365 L HN 0.400 nan 8.230 nan 0.000 0.433 366 C N 0.258 119.423 119.300 -0.226 0.000 2.476 366 C HA -0.141 4.321 4.460 0.003 0.000 0.278 366 C C 3.113 178.088 174.990 -0.024 0.000 1.274 366 C CA 0.768 59.727 59.018 -0.099 0.000 1.713 366 C CB -0.646 27.089 27.740 -0.007 0.000 2.039 366 C HN 0.498 nan 8.230 nan 0.000 0.484 367 R N 0.135 120.622 120.500 -0.023 0.000 2.103 367 R HA -0.137 4.206 4.340 0.003 0.000 0.242 367 R C 1.979 178.280 176.300 0.002 0.000 1.142 367 R CA 2.463 58.567 56.100 0.007 0.000 0.960 367 R CB -0.314 29.986 30.300 -0.000 0.000 0.858 367 R HN 0.510 nan 8.270 nan 0.000 0.439 368 V N 0.927 120.827 119.914 -0.023 0.000 2.379 368 V HA -0.169 3.953 4.120 0.003 0.000 0.245 368 V C 2.051 178.140 176.094 -0.009 0.000 1.044 368 V CA 1.876 64.166 62.300 -0.018 0.000 1.036 368 V CB -0.426 31.375 31.823 -0.036 0.000 0.664 368 V HN 0.408 nan 8.190 nan 0.000 0.453 369 E N -0.192 119.996 120.200 -0.019 0.000 2.058 369 E HA -0.248 4.104 4.350 0.003 0.000 0.194 369 E C 2.326 178.926 176.600 0.001 0.000 0.997 369 E CA 1.226 57.620 56.400 -0.010 0.000 0.801 369 E CB -0.177 29.526 29.700 0.005 0.000 0.746 369 E HN 0.527 nan 8.360 nan 0.000 0.450 370 Q N 0.682 120.502 119.800 0.033 0.000 2.297 370 Q HA -0.167 4.176 4.340 0.003 0.000 0.208 370 Q C 1.240 177.280 176.000 0.067 0.000 0.981 370 Q CA 1.190 57.036 55.803 0.071 0.000 0.876 370 Q CB -0.120 28.680 28.738 0.104 0.000 0.921 370 Q HN 0.331 nan 8.270 nan 0.000 0.446 371 D N -0.036 120.390 120.400 0.043 0.000 2.149 371 D HA -0.008 4.634 4.640 0.003 0.000 0.206 371 D C 1.826 178.147 176.300 0.034 0.000 0.967 371 D CA 0.432 54.458 54.000 0.044 0.000 0.848 371 D CB -0.146 40.676 40.800 0.036 0.000 0.998 371 D HN 0.143 nan 8.370 nan 0.000 0.474 372 L N 0.232 121.467 121.223 0.020 0.000 2.450 372 L HA -0.011 4.331 4.340 0.003 0.000 0.224 372 L C 1.935 178.788 176.870 -0.027 0.000 1.149 372 L CA 0.505 55.353 54.840 0.013 0.000 0.816 372 L CB -0.294 41.780 42.059 0.025 0.000 0.932 372 L HN 0.032 nan 8.230 nan 0.000 0.449 373 A N -0.608 122.187 122.820 -0.043 0.000 1.963 373 A HA 0.043 4.366 4.320 0.003 0.000 0.211 373 A C 2.097 179.708 177.584 0.045 0.000 1.380 373 A CA 0.134 52.099 52.037 -0.119 0.000 0.690 373 A CB -0.183 18.620 19.000 -0.329 0.000 1.060 373 A HN 0.121 nan 8.150 nan 0.000 0.498 374 M N -0.629 119.061 119.600 0.150 0.000 2.374 374 M HA 0.038 4.520 4.480 0.003 0.000 0.264 374 M C 1.835 178.210 176.300 0.124 0.000 1.067 374 M CA 1.397 56.824 55.300 0.213 0.000 1.103 374 M CB -1.150 31.573 32.600 0.205 0.000 1.402 374 M HN 0.851 nan 8.290 nan 0.000 0.444 375 G N 0.170 109.017 108.800 0.079 0.000 2.454 375 G HA2 -0.276 3.686 3.960 0.003 0.000 0.225 375 G HA3 -0.276 3.686 3.960 0.003 0.000 0.225 375 G C 0.588 175.517 174.900 0.050 0.000 1.138 375 G CA 0.716 45.848 45.100 0.054 0.000 0.667 375 G HN 0.605 nan 8.290 nan 0.000 0.512 376 T N 0.201 114.790 114.554 0.058 0.000 2.897 376 T HA 0.594 4.946 4.350 0.003 0.000 0.278 376 T C 0.536 175.266 174.700 0.050 0.000 0.981 376 T CA 0.446 62.575 62.100 0.048 0.000 0.973 376 T CB 2.116 71.012 68.868 0.046 0.000 1.092 376 T HN 0.658 nan 8.240 nan 0.000 0.543 377 D N 0.490 120.915 120.400 0.042 0.000 2.399 377 D HA 0.342 4.984 4.640 0.003 0.000 0.288 377 D C 1.722 178.048 176.300 0.044 0.000 1.197 377 D CA -0.135 53.890 54.000 0.040 0.000 1.081 377 D CB -0.163 40.656 40.800 0.032 0.000 1.139 377 D HN 0.639 nan 8.370 nan 0.000 0.554 378 A N -0.732 122.111 122.820 0.039 0.000 1.930 378 A HA -0.111 4.211 4.320 0.003 0.000 0.215 378 A C 2.021 179.625 177.584 0.033 0.000 1.176 378 A CA 1.728 53.789 52.037 0.039 0.000 0.632 378 A CB -0.848 18.174 19.000 0.037 0.000 0.819 378 A HN 0.555 nan 8.150 nan 0.000 0.445 379 E N -0.840 119.377 120.200 0.028 0.000 2.338 379 E HA 0.116 4.468 4.350 0.003 0.000 0.197 379 E C 1.260 177.874 176.600 0.024 0.000 1.007 379 E CA 1.112 57.525 56.400 0.023 0.000 0.849 379 E CB -0.288 29.424 29.700 0.020 0.000 0.774 379 E HN 0.789 nan 8.360 nan 0.000 0.506 380 G N 0.093 108.910 108.800 0.028 0.000 2.194 380 G HA2 -0.322 3.640 3.960 0.003 0.000 0.236 380 G HA3 -0.322 3.640 3.960 0.003 0.000 0.236 380 G C 0.183 175.099 174.900 0.027 0.000 0.987 380 G CA 0.286 45.404 45.100 0.029 0.000 0.635 380 G HN 0.380 nan 8.290 nan 0.000 0.520 381 E N 1.431 121.646 120.200 0.024 0.000 2.383 381 E HA 0.530 4.882 4.350 0.003 0.000 0.264 381 E C 0.907 177.522 176.600 0.025 0.000 1.050 381 E CA -0.311 56.102 56.400 0.022 0.000 0.896 381 E CB 0.346 30.057 29.700 0.019 0.000 0.982 381 E HN 0.396 nan 8.360 nan 0.000 0.424 382 K N 2.262 122.676 120.400 0.023 0.000 2.440 382 K HA 0.013 4.335 4.320 0.003 0.000 0.270 382 K C 0.374 176.989 176.600 0.025 0.000 0.980 382 K CA -0.337 55.965 56.287 0.024 0.000 0.953 382 K CB 0.295 32.808 32.500 0.021 0.000 0.925 382 K HN 0.464 nan 8.250 nan 0.000 0.497 383 I N 1.776 122.363 120.570 0.028 0.000 2.836 383 I HA -0.082 4.090 4.170 0.003 0.000 0.285 383 I C -0.376 175.757 176.117 0.026 0.000 1.174 383 I CA 0.483 61.801 61.300 0.029 0.000 1.405 383 I CB 0.342 38.364 38.000 0.036 0.000 1.385 383 I HN 0.390 nan 8.210 nan 0.000 0.594 384 K N 5.283 125.697 120.400 0.024 0.000 2.507 384 K HA 0.216 4.538 4.320 0.003 0.000 0.253 384 K C -0.916 175.695 176.600 0.019 0.000 0.969 384 K CA -0.684 55.614 56.287 0.019 0.000 0.908 384 K CB 0.713 33.221 32.500 0.014 0.000 1.127 384 K HN 0.646 nan 8.250 nan 0.000 0.437 385 D N 3.166 123.579 120.400 0.023 0.000 3.278 385 D HA -0.095 4.547 4.640 0.003 0.000 0.233 385 D C -1.860 174.454 176.300 0.023 0.000 1.149 385 D CA -0.122 53.890 54.000 0.020 0.000 0.957 385 D CB 0.105 40.907 40.800 0.005 0.000 0.913 385 D HN 0.300 nan 8.370 nan 0.000 0.409 386 P HA -0.146 nan 4.420 nan 0.000 0.214 386 P C 2.009 179.311 177.300 0.004 0.000 1.162 386 P CA 0.870 64.016 63.100 0.077 0.000 0.879 386 P CB -0.132 31.691 31.700 0.204 0.000 0.786 387 M N -0.651 118.927 119.600 -0.037 0.000 2.108 387 M HA -0.273 4.209 4.480 0.003 0.000 0.257 387 M C 2.358 178.575 176.300 -0.139 0.000 1.071 387 M CA 1.859 57.046 55.300 -0.188 0.000 1.093 387 M CB -0.243 32.253 32.600 -0.173 0.000 1.345 387 M HN -0.245 nan 8.290 nan 0.000 0.403 388 R N -0.083 120.370 120.500 -0.078 0.000 2.115 388 R HA -0.076 4.266 4.340 0.003 0.000 0.230 388 R C 1.806 178.072 176.300 -0.056 0.000 1.111 388 R CA 1.376 57.438 56.100 -0.064 0.000 0.976 388 R CB -0.270 30.007 30.300 -0.039 0.000 0.870 388 R HN 0.513 nan 8.270 nan 0.000 0.445 389 A N 0.054 122.847 122.820 -0.046 0.000 2.206 389 A HA 0.051 4.373 4.320 0.003 0.000 0.211 389 A C 1.706 179.259 177.584 -0.051 0.000 1.158 389 A CA 0.574 52.590 52.037 -0.035 0.000 0.761 389 A CB -0.131 18.860 19.000 -0.015 0.000 0.801 389 A HN 0.343 nan 8.150 nan 0.000 0.473 390 I N -1.594 118.927 120.570 -0.083 0.000 3.339 390 I HA -0.049 4.123 4.170 0.003 0.000 0.285 390 I C 2.035 178.099 176.117 -0.089 0.000 1.201 390 I CA 0.271 61.512 61.300 -0.099 0.000 1.434 390 I CB -0.099 37.801 38.000 -0.167 0.000 1.152 390 I HN 0.068 nan 8.210 nan 0.000 0.443 391 V N 2.447 122.305 119.914 -0.092 0.000 2.231 391 V HA -0.205 3.917 4.120 0.003 0.000 0.248 391 V C -0.245 175.827 176.094 -0.036 0.000 1.054 391 V CA 2.387 64.646 62.300 -0.069 0.000 1.015 391 V CB -2.097 29.682 31.823 -0.073 0.000 0.638 391 V HN 0.289 nan 8.190 nan 0.000 0.444 392 P HA -0.171 nan 4.420 nan 0.000 0.217 392 P C 1.697 178.982 177.300 -0.024 0.000 1.148 392 P CA 1.701 64.787 63.100 -0.023 0.000 0.834 392 P CB -0.096 31.588 31.700 -0.026 0.000 0.783 393 I N -1.885 118.665 120.570 -0.033 0.000 2.277 393 I HA -0.168 4.004 4.170 0.003 0.000 0.243 393 I C 2.331 178.433 176.117 -0.025 0.000 1.094 393 I CA 1.046 62.325 61.300 -0.033 0.000 1.393 393 I CB -0.808 37.165 38.000 -0.044 0.000 1.078 393 I HN -0.137 nan 8.210 nan 0.000 0.417 394 L N 0.637 121.844 121.223 -0.026 0.000 2.043 394 L HA -0.238 4.104 4.340 0.003 0.000 0.212 394 L C 2.550 179.420 176.870 0.001 0.000 1.075 394 L CA 1.532 56.364 54.840 -0.013 0.000 0.752 394 L CB -0.648 41.404 42.059 -0.012 0.000 0.891 394 L HN 0.293 nan 8.230 nan 0.000 0.432 395 L N -0.820 120.407 121.223 0.007 0.000 2.217 395 L HA -0.078 4.264 4.340 0.003 0.000 0.211 395 L C 0.771 177.639 176.870 -0.003 0.000 1.107 395 L CA 0.011 54.856 54.840 0.008 0.000 0.783 395 L CB -0.515 41.554 42.059 0.017 0.000 0.919 395 L HN 0.214 nan 8.230 nan 0.000 0.442 396 D N 0.588 120.983 120.400 -0.008 0.000 2.472 396 D HA 0.026 4.668 4.640 0.003 0.000 0.248 396 D C 0.903 177.199 176.300 -0.007 0.000 1.174 396 D CA 0.574 54.568 54.000 -0.010 0.000 0.883 396 D CB 1.446 42.236 40.800 -0.016 0.000 1.149 396 D HN 0.154 nan 8.370 nan 0.000 0.488 397 A N 4.059 126.875 122.820 -0.006 0.000 2.072 397 A HA -0.073 4.249 4.320 0.003 0.000 0.216 397 A C 1.461 179.045 177.584 -0.001 0.000 1.156 397 A CA 0.424 52.459 52.037 -0.003 0.000 0.701 397 A CB -0.318 18.679 19.000 -0.004 0.000 0.816 397 A HN 0.741 nan 8.150 nan 0.000 0.458 398 N N -0.261 118.436 118.700 -0.005 0.000 2.466 398 N HA 0.232 4.974 4.740 0.003 0.000 0.211 398 N C -0.973 174.536 175.510 -0.002 0.000 1.256 398 N CA -0.034 53.013 53.050 -0.005 0.000 0.840 398 N CB 0.363 38.844 38.487 -0.011 0.000 1.079 398 N HN 0.191 nan 8.380 nan 0.000 0.466 399 V N 0.428 120.345 119.914 0.005 0.000 2.638 399 V HA 0.256 4.378 4.120 0.003 0.000 0.306 399 V C 0.311 176.425 176.094 0.033 0.000 1.052 399 V CA -1.064 61.245 62.300 0.014 0.000 0.885 399 V CB 1.843 33.667 31.823 0.002 0.000 0.999 399 V HN 0.260 nan 8.190 nan 0.000 0.424 400 S N 2.975 118.708 115.700 0.056 0.000 2.606 400 S HA 0.094 4.566 4.470 0.003 0.000 0.257 400 S C 1.185 175.843 174.600 0.097 0.000 1.327 400 S CA 0.512 58.761 58.200 0.083 0.000 0.984 400 S CB 0.769 64.033 63.200 0.107 0.000 0.941 400 S HN 0.734 nan 8.310 nan 0.000 0.576 401 T N 0.231 114.865 114.554 0.133 0.000 2.770 401 T HA -0.027 4.325 4.350 0.003 0.000 0.263 401 T C 1.410 176.168 174.700 0.097 0.000 1.039 401 T CA 1.574 63.735 62.100 0.101 0.000 1.142 401 T CB -0.727 68.202 68.868 0.102 0.000 0.868 401 T HN 0.622 nan 8.240 nan 0.000 0.435 402 Y N 1.752 122.063 120.300 0.018 0.000 2.207 402 Y HA -0.166 4.386 4.550 0.004 0.000 0.287 402 Y C 2.447 178.369 175.900 0.036 0.000 1.156 402 Y CA 0.957 59.069 58.100 0.020 0.000 1.182 402 Y CB -0.282 38.187 38.460 0.015 0.000 0.979 402 Y HN 0.183 nan 8.280 nan 0.000 0.521 403 D N -0.029 120.494 120.400 0.205 0.000 2.123 403 D HA -0.159 4.483 4.640 0.003 0.000 0.196 403 D C 1.905 178.256 176.300 0.085 0.000 0.992 403 D CA 1.448 55.546 54.000 0.165 0.000 0.833 403 D CB -0.205 40.673 40.800 0.130 0.000 0.954 403 D HN 0.301 nan 8.370 nan 0.000 0.455 404 K N 0.244 120.671 120.400 0.045 0.000 2.002 404 K HA -0.055 4.267 4.320 0.003 0.000 0.209 404 K C 2.304 178.890 176.600 -0.023 0.000 1.048 404 K CA 0.750 57.038 56.287 0.001 0.000 0.930 404 K CB -0.200 32.295 32.500 -0.008 0.000 0.714 404 K HN 0.166 nan 8.250 nan 0.000 0.438 405 I N 1.272 121.819 120.570 -0.039 0.000 2.194 405 I HA -0.350 3.822 4.170 0.003 0.000 0.246 405 I C 2.500 178.585 176.117 -0.055 0.000 1.093 405 I CA 1.367 62.624 61.300 -0.072 0.000 1.355 405 I CB -0.393 37.528 38.000 -0.132 0.000 1.046 405 I HN 0.212 nan 8.210 nan 0.000 0.413 406 R N 0.871 121.369 120.500 -0.003 0.000 2.103 406 R HA -0.193 4.149 4.340 0.003 0.000 0.234 406 R C 2.335 178.617 176.300 -0.030 0.000 1.132 406 R CA 1.829 57.940 56.100 0.018 0.000 0.925 406 R CB -0.621 29.743 30.300 0.106 0.000 0.842 406 R HN 0.345 nan 8.270 nan 0.000 0.430 407 I N 0.888 121.447 120.570 -0.018 0.000 2.194 407 I HA -0.321 3.851 4.170 0.003 0.000 0.246 407 I C 2.453 178.527 176.117 -0.072 0.000 1.093 407 I CA 1.472 62.748 61.300 -0.040 0.000 1.355 407 I CB -0.487 37.490 38.000 -0.039 0.000 1.046 407 I HN 0.183 nan 8.210 nan 0.000 0.413 408 I N 0.691 121.207 120.570 -0.089 0.000 2.127 408 I HA -0.330 3.842 4.170 0.003 0.000 0.241 408 I C 2.543 178.555 176.117 -0.176 0.000 1.075 408 I CA 1.727 62.964 61.300 -0.106 0.000 1.334 408 I CB -0.469 37.471 38.000 -0.099 0.000 1.040 408 I HN 0.202 nan 8.210 nan 0.000 0.405 409 L N 0.212 121.254 121.223 -0.302 0.000 2.083 409 L HA -0.201 4.142 4.340 0.003 0.000 0.209 409 L C 2.406 178.642 176.870 -1.056 0.000 1.083 409 L CA 1.172 55.562 54.840 -0.749 0.000 0.752 409 L CB -0.478 41.227 42.059 -0.590 0.000 0.899 409 L HN 0.283 nan 8.230 nan 0.000 0.433 410 L N -1.547 119.409 121.223 -0.444 0.000 2.549 410 L HA -0.209 4.133 4.340 0.003 0.000 0.229 410 L C 2.215 179.004 176.870 -0.135 0.000 1.158 410 L CA 0.746 55.454 54.840 -0.220 0.000 0.842 410 L CB -0.418 41.591 42.059 -0.083 0.000 0.952 410 L HN 0.306 nan 8.230 nan 0.000 0.452 411 Y N 0.154 120.287 120.300 -0.278 0.000 2.314 411 Y HA 0.029 4.581 4.550 0.003 0.000 0.294 411 Y C 2.306 178.099 175.900 -0.177 0.000 1.139 411 Y CA 0.712 58.707 58.100 -0.176 0.000 1.162 411 Y CB 0.072 38.447 38.460 -0.142 0.000 1.121 411 Y HN -0.080 nan 8.280 nan 0.000 0.529 412 I N 0.150 120.592 120.570 -0.212 0.000 2.194 412 I HA -0.377 3.795 4.170 0.003 0.000 0.246 412 I C 2.002 178.042 176.117 -0.129 0.000 1.093 412 I CA 1.874 63.043 61.300 -0.219 0.000 1.355 412 I CB -0.620 37.254 38.000 -0.211 0.000 1.046 412 I HN 0.245 nan 8.210 nan 0.000 0.413 413 F N -0.400 119.485 119.950 -0.109 0.000 2.234 413 F HA -0.214 4.315 4.527 0.003 0.000 0.299 413 F C 2.414 178.130 175.800 -0.141 0.000 1.087 413 F CA 0.175 58.108 58.000 -0.112 0.000 1.340 413 F CB -0.166 38.761 39.000 -0.121 0.000 1.031 413 F HN 0.096 nan 8.300 nan 0.000 0.500 414 L N 1.026 122.223 121.223 -0.042 0.000 1.961 414 L HA -0.141 4.201 4.340 0.003 0.000 0.209 414 L C 2.216 178.986 176.870 -0.166 0.000 1.075 414 L CA 1.908 56.681 54.840 -0.112 0.000 0.749 414 L CB -0.787 41.170 42.059 -0.171 0.000 0.890 414 L HN 0.027 nan 8.230 nan 0.000 0.433 415 K N 0.693 120.881 120.400 -0.354 0.000 2.442 415 K HA -0.165 4.157 4.320 0.003 0.000 0.198 415 K C 0.488 177.001 176.600 -0.145 0.000 1.044 415 K CA 0.382 56.492 56.287 -0.294 0.000 0.948 415 K CB -0.928 31.280 32.500 -0.486 0.000 0.762 415 K HN 0.459 nan 8.250 nan 0.000 0.472 416 N N 0.467 119.111 118.700 -0.094 0.000 2.708 416 N HA -0.168 4.574 4.740 0.003 0.000 0.255 416 N C -0.599 174.910 175.510 -0.001 0.000 1.046 416 N CA 1.302 54.348 53.050 -0.006 0.000 0.715 416 N CB -1.309 37.179 38.487 0.002 0.000 0.895 416 N HN 0.464 nan 8.380 nan 0.000 0.545 417 G N 0.309 109.106 108.800 -0.004 0.000 3.199 417 G HA2 -0.034 3.928 3.960 0.003 0.000 0.680 417 G HA3 -0.034 3.928 3.960 0.003 0.000 0.680 417 G C -0.335 174.569 174.900 0.007 0.000 1.197 417 G CA -0.326 44.782 45.100 0.014 0.000 1.143 417 G HN 0.602 nan 8.290 nan 0.000 0.492 418 I N 2.203 122.791 120.570 0.030 0.000 2.713 418 I HA 0.698 4.870 4.170 0.003 0.000 0.300 418 I C 1.306 177.451 176.117 0.047 0.000 1.009 418 I CA -0.241 61.098 61.300 0.066 0.000 1.305 418 I CB 1.383 39.461 38.000 0.130 0.000 1.430 418 I HN 0.728 nan 8.210 nan 0.000 0.546 419 T N 1.642 116.224 114.554 0.046 0.000 2.913 419 T HA 0.133 4.485 4.350 0.003 0.000 0.297 419 T C 0.853 175.568 174.700 0.024 0.000 1.029 419 T CA -0.402 61.715 62.100 0.029 0.000 1.104 419 T CB 1.478 70.361 68.868 0.024 0.000 0.964 419 T HN 0.804 nan 8.240 nan 0.000 0.532 420 E N 0.795 121.006 120.200 0.018 0.000 2.038 420 E HA -0.259 4.093 4.350 0.003 0.000 0.195 420 E C 1.902 178.509 176.600 0.012 0.000 1.000 420 E CA 1.566 57.975 56.400 0.015 0.000 0.803 420 E CB -0.132 29.575 29.700 0.013 0.000 0.750 420 E HN 0.864 nan 8.360 nan 0.000 0.448 421 E N 0.893 121.099 120.200 0.010 0.000 2.070 421 E HA -0.256 4.096 4.350 0.003 0.000 0.197 421 E C 1.865 178.467 176.600 0.003 0.000 1.004 421 E CA 1.787 58.191 56.400 0.007 0.000 0.805 421 E CB -0.352 29.352 29.700 0.006 0.000 0.744 421 E HN 0.242 nan 8.360 nan 0.000 0.451 422 N N 0.068 118.768 118.700 0.001 0.000 2.188 422 N HA -0.131 4.611 4.740 0.003 0.000 0.184 422 N C 2.043 177.540 175.510 -0.021 0.000 1.018 422 N CA 1.011 54.053 53.050 -0.014 0.000 0.858 422 N CB -0.286 38.199 38.487 -0.003 0.000 0.989 422 N HN 0.363 nan 8.380 nan 0.000 0.426 423 L N 1.189 122.411 121.223 -0.002 0.000 1.989 423 L HA -0.183 4.159 4.340 0.003 0.000 0.211 423 L C 1.695 178.561 176.870 -0.007 0.000 1.071 423 L CA 1.459 56.296 54.840 -0.005 0.000 0.749 423 L CB -0.515 41.550 42.059 0.010 0.000 0.890 423 L HN 0.111 nan 8.230 nan 0.000 0.431 424 N N 0.186 118.889 118.700 0.004 0.000 2.205 424 N HA -0.198 4.544 4.740 0.003 0.000 0.186 424 N C 1.662 177.189 175.510 0.028 0.000 1.015 424 N CA 1.083 54.141 53.050 0.013 0.000 0.862 424 N CB -0.312 38.184 38.487 0.015 0.000 0.986 424 N HN 0.321 nan 8.380 nan 0.000 0.429 425 K N 0.915 121.329 120.400 0.023 0.000 2.209 425 K HA 0.011 4.333 4.320 0.003 0.000 0.204 425 K C 2.049 178.691 176.600 0.071 0.000 1.048 425 K CA 0.407 56.726 56.287 0.054 0.000 0.940 425 K CB -0.251 32.230 32.500 -0.031 0.000 0.729 425 K HN 0.310 nan 8.250 nan 0.000 0.451 426 L N 0.128 121.347 121.223 -0.005 0.000 2.131 426 L HA -0.023 4.319 4.340 0.003 0.000 0.206 426 L C 2.279 179.162 176.870 0.021 0.000 1.087 426 L CA 0.556 55.383 54.840 -0.023 0.000 0.767 426 L CB -0.367 41.642 42.059 -0.084 0.000 0.917 426 L HN 0.028 nan 8.230 nan 0.000 0.441 427 I N -0.222 120.358 120.570 0.016 0.000 2.163 427 I HA -0.339 3.833 4.170 0.003 0.000 0.243 427 I C 2.715 178.844 176.117 0.020 0.000 1.085 427 I CA 1.468 62.774 61.300 0.009 0.000 1.347 427 I CB -0.390 37.612 38.000 0.004 0.000 1.044 427 I HN 0.397 nan 8.210 nan 0.000 0.408 428 Q N 0.947 120.774 119.800 0.044 0.000 1.993 428 Q HA -0.243 4.099 4.340 0.003 0.000 0.202 428 Q C 1.667 177.646 176.000 -0.036 0.000 0.984 428 Q CA 1.790 57.594 55.803 0.002 0.000 0.837 428 Q CB -0.110 28.632 28.738 0.008 0.000 0.902 428 Q HN 0.550 nan 8.270 nan 0.000 0.423 429 H N -1.002 118.047 119.070 -0.036 0.000 2.606 429 H HA 0.148 4.706 4.556 0.003 0.000 0.283 429 H C 0.402 175.706 175.328 -0.040 0.000 1.084 429 H CA 0.696 56.721 56.048 -0.038 0.000 1.191 429 H CB 0.192 29.925 29.762 -0.047 0.000 1.289 429 H HN 0.360 nan 8.280 nan 0.000 0.628 430 A N -0.681 122.161 122.820 0.038 0.000 2.377 430 A HA 0.089 4.411 4.320 0.003 0.000 0.209 430 A C 0.522 178.102 177.584 -0.007 0.000 1.359 430 A CA -0.272 51.771 52.037 0.010 0.000 1.026 430 A CB 0.658 19.659 19.000 0.001 0.000 1.224 430 A HN 0.185 nan 8.150 nan 0.000 0.528 431 Q N 0.135 119.924 119.800 -0.018 0.000 2.452 431 Q HA -0.198 4.144 4.340 0.003 0.000 0.318 431 Q C -0.116 175.877 176.000 -0.012 0.000 1.386 431 Q CA 1.417 57.207 55.803 -0.022 0.000 0.872 431 Q CB -2.210 26.513 28.738 -0.026 0.000 1.151 431 Q HN 0.980 nan 8.270 nan 0.000 0.417 432 I N -2.899 117.664 120.570 -0.011 0.000 2.498 432 I HA 0.636 4.808 4.170 0.003 0.000 0.301 432 I C -1.902 174.209 176.117 -0.010 0.000 0.984 432 I CA -2.707 58.586 61.300 -0.011 0.000 1.204 432 I CB 1.172 39.159 38.000 -0.021 0.000 1.362 432 I HN -0.225 nan 8.210 nan 0.000 0.471 433 P HA 0.145 nan 4.420 nan 0.000 0.267 433 P C -2.081 175.215 177.300 -0.006 0.000 1.200 433 P CA -1.009 62.090 63.100 -0.002 0.000 0.772 433 P CB -0.012 31.692 31.700 0.007 0.000 0.855 434 P HA -0.129 nan 4.420 nan 0.000 0.222 434 P C 1.227 178.529 177.300 0.003 0.000 1.153 434 P CA 1.239 64.340 63.100 0.001 0.000 0.798 434 P CB 0.257 31.960 31.700 0.005 0.000 0.796 435 E N 0.072 120.275 120.200 0.005 0.000 2.152 435 E HA -0.146 4.206 4.350 0.003 0.000 0.192 435 E C 1.154 177.753 176.600 -0.003 0.000 0.983 435 E CA 0.903 57.308 56.400 0.008 0.000 0.818 435 E CB -0.108 29.601 29.700 0.015 0.000 0.758 435 E HN 0.089 nan 8.360 nan 0.000 0.467 436 D N -0.255 120.134 120.400 -0.019 0.000 2.249 436 D HA -0.076 4.566 4.640 0.003 0.000 0.205 436 D C 2.073 178.324 176.300 -0.082 0.000 0.962 436 D CA 1.026 54.987 54.000 -0.065 0.000 0.860 436 D CB 0.039 40.794 40.800 -0.076 0.000 0.955 436 D HN 0.178 nan 8.370 nan 0.000 0.505 437 S N 0.666 116.339 115.700 -0.045 0.000 2.428 437 S HA -0.102 4.370 4.470 0.003 0.000 0.230 437 S C 1.653 176.242 174.600 -0.018 0.000 1.014 437 S CA 0.551 58.729 58.200 -0.037 0.000 0.957 437 S CB -0.328 62.861 63.200 -0.019 0.000 0.784 437 S HN 0.215 nan 8.310 nan 0.000 0.499 438 E N 1.076 121.274 120.200 -0.003 0.000 2.401 438 E HA -0.009 4.343 4.350 0.003 0.000 0.199 438 E C 1.640 178.259 176.600 0.032 0.000 1.023 438 E CA 0.820 57.234 56.400 0.024 0.000 0.859 438 E CB -0.460 29.260 29.700 0.033 0.000 0.780 438 E HN 0.639 nan 8.360 nan 0.000 0.523 439 I N 0.860 121.429 120.570 -0.001 0.000 2.179 439 I HA -0.298 3.874 4.170 0.003 0.000 0.242 439 I C 2.256 178.395 176.117 0.037 0.000 1.088 439 I CA 1.234 62.537 61.300 0.006 0.000 1.357 439 I CB -0.289 37.667 38.000 -0.073 0.000 1.051 439 I HN 0.150 nan 8.210 nan 0.000 0.409 440 I N 0.267 120.845 120.570 0.013 0.000 2.361 440 I HA -0.232 3.940 4.170 0.003 0.000 0.251 440 I C 2.464 178.621 176.117 0.066 0.000 1.133 440 I CA 1.264 62.581 61.300 0.028 0.000 1.413 440 I CB -0.748 37.246 38.000 -0.009 0.000 1.073 440 I HN 0.257 nan 8.210 nan 0.000 0.424 441 T N 0.925 115.521 114.554 0.068 0.000 2.701 441 T HA -0.103 4.249 4.350 0.003 0.000 0.263 441 T C 1.649 176.444 174.700 0.157 0.000 1.040 441 T CA 1.404 63.560 62.100 0.093 0.000 1.147 441 T CB -0.296 68.622 68.868 0.085 0.000 0.865 441 T HN 0.314 nan 8.240 nan 0.000 0.426 442 N N 1.046 119.857 118.700 0.186 0.000 2.512 442 N HA 0.033 4.775 4.740 0.003 0.000 0.183 442 N C 1.559 177.277 175.510 0.346 0.000 1.073 442 N CA 0.356 53.584 53.050 0.297 0.000 0.911 442 N CB -0.398 38.178 38.487 0.148 0.000 0.964 442 N HN 0.244 nan 8.380 nan 0.000 0.447 443 M N 1.165 120.902 119.600 0.229 0.000 2.435 443 M HA 0.018 4.500 4.480 0.003 0.000 0.262 443 M C 1.651 178.087 176.300 0.228 0.000 1.065 443 M CA 0.482 55.915 55.300 0.221 0.000 1.076 443 M CB -0.311 32.417 32.600 0.213 0.000 1.403 443 M HN 0.167 nan 8.290 nan 0.000 0.454 444 A N -1.139 121.802 122.820 0.203 0.000 1.930 444 A HA -0.162 4.160 4.320 0.003 0.000 0.217 444 A C 1.754 179.397 177.584 0.098 0.000 1.175 444 A CA 1.805 53.900 52.037 0.097 0.000 0.627 444 A CB -1.149 17.837 19.000 -0.023 0.000 0.815 444 A HN 0.678 nan 8.150 nan 0.000 0.443 445 H N -0.567 118.598 119.070 0.159 0.000 2.456 445 H HA -0.030 4.528 4.556 0.004 0.000 0.296 445 H C 1.156 176.705 175.328 0.369 0.000 1.079 445 H CA 1.239 57.410 56.048 0.205 0.000 1.322 445 H CB -0.224 29.656 29.762 0.197 0.000 1.388 445 H HN 0.371 nan 8.280 nan 0.000 0.538 446 L N -0.301 121.218 121.223 0.493 0.000 2.675 446 L HA 0.142 4.484 4.340 0.003 0.000 0.238 446 L C 1.436 178.558 176.870 0.421 0.000 1.155 446 L CA 1.028 56.203 54.840 0.558 0.000 0.881 446 L CB -0.624 41.577 42.059 0.236 0.000 1.008 446 L HN 0.490 nan 8.230 nan 0.000 0.443 447 G N -0.574 108.432 108.800 0.344 0.000 2.212 447 G HA2 -0.195 3.767 3.960 0.003 0.000 0.255 447 G HA3 -0.195 3.767 3.960 0.003 0.000 0.255 447 G C -0.144 174.854 174.900 0.162 0.000 1.062 447 G CA 0.084 45.344 45.100 0.268 0.000 0.815 447 G HN 0.116 nan 8.290 nan 0.000 0.497 448 V N 0.425 120.417 119.914 0.130 0.000 2.487 448 V HA 0.470 4.592 4.120 0.003 0.000 0.298 448 V C -1.891 174.263 176.094 0.099 0.000 1.028 448 V CA -1.868 60.487 62.300 0.092 0.000 0.860 448 V CB 2.168 34.038 31.823 0.078 0.000 0.991 448 V HN 0.126 nan 8.190 nan 0.000 0.427 449 P HA 0.129 nan 4.420 nan 0.000 0.257 449 P C 0.732 178.090 177.300 0.097 0.000 1.269 449 P CA 0.188 63.331 63.100 0.072 0.000 1.122 449 P CB 0.084 31.818 31.700 0.057 0.000 1.285 450 I N 1.927 122.549 120.570 0.086 0.000 2.480 450 I HA -0.041 4.131 4.170 0.003 0.000 0.251 450 I C 1.244 177.393 176.117 0.052 0.000 1.124 450 I CA 1.014 62.365 61.300 0.085 0.000 1.444 450 I CB -0.221 37.827 38.000 0.081 0.000 1.098 450 I HN 0.028 nan 8.210 nan 0.000 0.428 473 Y N -0.073 120.248 120.300 0.035 0.000 2.571 473 Y HA 0.638 5.190 4.550 0.003 0.000 0.275 473 Y C 2.345 178.272 175.900 0.045 0.000 1.179 473 Y CA 1.550 59.646 58.100 -0.007 0.000 1.242 473 Y CB -1.260 37.135 38.460 -0.107 0.000 1.126 473 Y HN 2.314 nan 8.280 nan 0.000 0.524 474 Q N -1.770 118.066 119.800 0.059 0.000 2.755 474 Q HA -0.373 3.969 4.340 0.003 0.000 0.190 474 Q C 2.488 178.546 176.000 0.097 0.000 2.840 474 Q CA 3.329 59.173 55.803 0.067 0.000 0.265 474 Q CB -2.308 26.460 28.738 0.050 0.000 0.240 474 Q HN 2.159 nan 8.270 nan 0.000 0.447 475 L N -0.778 120.520 121.223 0.125 0.000 2.376 475 L HA 0.761 5.103 4.340 0.003 0.000 0.219 475 L C 2.203 179.175 176.870 0.170 0.000 1.133 475 L CA 2.577 57.508 54.840 0.152 0.000 0.816 475 L CB -1.061 41.115 42.059 0.194 0.000 0.933 475 L HN 2.116 nan 8.230 nan 0.000 0.449 476 S N -1.006 114.803 115.700 0.183 0.000 2.426 476 S HA 0.585 5.057 4.470 0.003 0.000 0.236 476 S C 1.173 175.863 174.600 0.150 0.000 1.368 476 S CA -0.590 57.718 58.200 0.179 0.000 1.154 476 S CB 0.140 63.458 63.200 0.196 0.000 1.037 476 S HN 0.548 nan 8.310 nan 0.000 0.481 477 R N 0.536 121.132 120.500 0.161 0.000 2.195 477 R HA 0.101 4.443 4.340 0.003 0.000 0.197 477 R C 0.727 177.122 176.300 0.159 0.000 0.990 477 R CA -0.286 55.895 56.100 0.136 0.000 1.048 477 R CB 0.257 30.634 30.300 0.128 0.000 0.997 477 R HN 0.827 nan 8.270 nan 0.000 0.502 478 W N 3.647 124.970 121.300 0.039 0.000 2.137 478 W HA 0.032 4.694 4.660 0.003 0.000 0.344 478 W C -0.826 175.705 176.519 0.021 0.000 1.286 478 W CA 0.828 58.190 57.345 0.029 0.000 1.240 478 W CB 0.724 30.203 29.460 0.032 0.000 1.141 478 W HN -0.091 nan 8.180 nan 0.000 0.579 479 T N 3.242 117.036 114.554 -1.266 0.000 2.949 479 T HA 0.334 4.686 4.350 0.003 0.000 0.300 479 T C -2.643 171.147 174.700 -1.517 0.000 0.988 479 T CA -1.999 59.468 62.100 -1.056 0.000 0.993 479 T CB 1.592 70.131 68.868 -0.549 0.000 0.984 479 T HN 0.139 nan 8.240 nan 0.000 0.442 480 P HA 0.083 nan 4.420 nan 0.000 0.261 480 P C 1.134 178.294 177.300 -0.233 0.000 1.165 480 P CA -0.033 62.924 63.100 -0.238 0.000 0.759 480 P CB 0.389 32.081 31.700 -0.013 0.000 0.772 481 I N 3.387 123.952 120.570 -0.009 0.000 2.208 481 I HA -0.255 3.917 4.170 0.003 0.000 0.245 481 I C 2.257 178.461 176.117 0.145 0.000 1.097 481 I CA 1.442 62.778 61.300 0.061 0.000 1.363 481 I CB -0.330 37.779 38.000 0.182 0.000 1.051 481 I HN 0.460 nan 8.210 nan 0.000 0.413 482 I N 1.068 121.818 120.570 0.300 0.000 2.315 482 I HA -0.367 3.806 4.170 0.003 0.000 0.251 482 I C 2.597 178.703 176.117 -0.018 0.000 1.125 482 I CA 1.565 62.971 61.300 0.177 0.000 1.392 482 I CB -0.185 37.926 38.000 0.184 0.000 1.065 482 I HN 0.221 nan 8.210 nan 0.000 0.424 483 K N 0.700 121.070 120.400 -0.051 0.000 2.063 483 K HA -0.251 4.071 4.320 0.003 0.000 0.208 483 K C 1.632 178.159 176.600 -0.122 0.000 1.048 483 K CA 2.126 58.348 56.287 -0.108 0.000 0.928 483 K CB -0.137 32.278 32.500 -0.141 0.000 0.713 483 K HN 0.385 nan 8.250 nan 0.000 0.442 484 D N 0.985 121.317 120.400 -0.113 0.000 2.087 484 D HA -0.185 4.457 4.640 0.003 0.000 0.192 484 D C 2.037 178.261 176.300 -0.127 0.000 0.993 484 D CA 1.505 55.439 54.000 -0.110 0.000 0.828 484 D CB -0.353 40.398 40.800 -0.082 0.000 0.968 484 D HN 0.298 nan 8.370 nan 0.000 0.448 485 I N 0.830 121.325 120.570 -0.125 0.000 2.113 485 I HA -0.343 3.829 4.170 0.003 0.000 0.242 485 I C 2.666 178.635 176.117 -0.247 0.000 1.064 485 I CA 1.173 62.343 61.300 -0.216 0.000 1.320 485 I CB -0.390 37.449 38.000 -0.268 0.000 1.028 485 I HN 0.001 nan 8.210 nan 0.000 0.406 486 M N 0.100 119.571 119.600 -0.216 0.000 2.088 486 M HA -0.284 4.199 4.480 0.003 0.000 0.256 486 M C 2.237 178.382 176.300 -0.259 0.000 1.071 486 M CA 2.015 57.176 55.300 -0.232 0.000 1.097 486 M CB -0.663 31.828 32.600 -0.183 0.000 1.315 486 M HN 0.229 nan 8.290 nan 0.000 0.406 487 E N 0.307 120.382 120.200 -0.209 0.000 2.077 487 E HA -0.198 4.154 4.350 0.003 0.000 0.193 487 E C 1.628 178.098 176.600 -0.217 0.000 0.989 487 E CA 1.436 57.716 56.400 -0.199 0.000 0.800 487 E CB -0.139 29.473 29.700 -0.147 0.000 0.746 487 E HN 0.480 nan 8.360 nan 0.000 0.452 488 D N 0.054 120.334 120.400 -0.201 0.000 2.078 488 D HA -0.127 4.515 4.640 0.003 0.000 0.193 488 D C 2.019 178.178 176.300 -0.234 0.000 0.990 488 D CA 1.718 55.606 54.000 -0.187 0.000 0.827 488 D CB -0.713 39.988 40.800 -0.165 0.000 0.975 488 D HN 0.053 nan 8.370 nan 0.000 0.451 489 T N 1.097 115.478 114.554 -0.289 0.000 2.685 489 T HA -0.186 4.166 4.350 0.003 0.000 0.268 489 T C 2.140 176.582 174.700 -0.430 0.000 1.034 489 T CA 0.939 62.845 62.100 -0.322 0.000 1.149 489 T CB -0.394 68.260 68.868 -0.357 0.000 0.860 489 T HN 0.182 nan 8.240 nan 0.000 0.449 490 I N 0.921 121.134 120.570 -0.595 0.000 2.226 490 I HA -0.134 4.038 4.170 0.003 0.000 0.245 490 I C 2.202 178.041 176.117 -0.463 0.000 1.100 490 I CA 1.408 62.155 61.300 -0.922 0.000 1.374 490 I CB -0.410 37.026 38.000 -0.939 0.000 1.057 490 I HN 0.346 nan 8.210 nan 0.000 0.413 491 E N 0.362 120.395 120.200 -0.278 0.000 2.494 491 E HA -0.095 4.257 4.350 0.003 0.000 0.193 491 E C -0.203 176.345 176.600 -0.087 0.000 1.074 491 E CA 0.073 56.392 56.400 -0.135 0.000 0.867 491 E CB -0.112 29.522 29.700 -0.110 0.000 0.924 491 E HN 0.266 nan 8.360 nan 0.000 0.502 492 D N 1.422 121.759 120.400 -0.105 0.000 2.697 492 D HA -0.201 4.441 4.640 0.003 0.000 0.238 492 D C -0.184 176.094 176.300 -0.036 0.000 1.152 492 D CA 0.890 54.865 54.000 -0.042 0.000 0.666 492 D CB -0.789 40.017 40.800 0.011 0.000 1.037 492 D HN 0.213 nan 8.370 nan 0.000 0.423 493 K N -0.329 120.031 120.400 -0.066 0.000 2.501 493 K HA 0.189 4.511 4.320 0.003 0.000 0.204 493 K C 0.079 176.647 176.600 -0.054 0.000 1.067 493 K CA -0.729 55.526 56.287 -0.053 0.000 1.060 493 K CB 0.845 33.307 32.500 -0.063 0.000 0.873 493 K HN 0.121 nan 8.250 nan 0.000 0.540 494 L N 2.560 123.745 121.223 -0.063 0.000 2.290 494 L HA 0.176 4.518 4.340 0.003 0.000 0.284 494 L C -0.304 176.596 176.870 0.049 0.000 1.078 494 L CA -0.066 54.739 54.840 -0.058 0.000 0.815 494 L CB 0.432 42.381 42.059 -0.183 0.000 1.162 494 L HN 0.035 nan 8.230 nan 0.000 0.435 495 D N 3.184 123.637 120.400 0.089 0.000 2.648 495 D HA -0.069 4.573 4.640 0.003 0.000 0.229 495 D C 0.980 177.385 176.300 0.175 0.000 1.119 495 D CA 0.492 54.545 54.000 0.088 0.000 0.850 495 D CB 1.112 41.880 40.800 -0.054 0.000 1.169 495 D HN 0.682 nan 8.370 nan 0.000 0.489 496 T N 2.456 117.091 114.554 0.135 0.000 2.942 496 T HA -0.115 4.238 4.350 0.003 0.000 0.265 496 T C 1.736 176.507 174.700 0.118 0.000 1.062 496 T CA 0.753 62.952 62.100 0.164 0.000 1.139 496 T CB 0.252 69.203 68.868 0.138 0.000 0.883 496 T HN 0.327 nan 8.240 nan 0.000 0.468 497 K N -0.516 119.952 120.400 0.114 0.000 2.356 497 K HA 0.029 4.351 4.320 0.003 0.000 0.195 497 K C 1.772 178.403 176.600 0.052 0.000 1.037 497 K CA 0.374 56.713 56.287 0.086 0.000 1.014 497 K CB 0.133 32.693 32.500 0.100 0.000 0.815 497 K HN 0.285 nan 8.250 nan 0.000 0.507 498 H N -1.406 117.585 119.070 -0.131 0.000 2.415 498 H HA 0.048 4.606 4.556 0.003 0.000 0.297 498 H C -0.313 174.580 175.328 -0.725 0.000 1.048 498 H CA 1.088 56.901 56.048 -0.392 0.000 1.365 498 H CB 0.342 29.876 29.762 -0.380 0.000 1.421 498 H HN 0.039 nan 8.280 nan 0.000 0.533 499 Y N -0.174 120.110 120.300 -0.026 0.000 2.662 499 Y HA 0.328 4.880 4.550 0.003 0.000 0.358 499 Y C -2.543 173.115 175.900 -0.404 0.000 1.041 499 Y CA -3.097 54.864 58.100 -0.231 0.000 1.184 499 Y CB 0.836 39.177 38.460 -0.199 0.000 1.114 499 Y HN 0.003 nan 8.280 nan 0.000 0.650 500 P HA 0.043 nan 4.420 nan 0.000 0.272 500 P C -0.675 176.323 177.300 -0.503 0.000 1.223 500 P CA 0.077 62.946 63.100 -0.385 0.000 0.784 500 P CB 0.773 32.245 31.700 -0.380 0.000 0.923 501 Y N 0.588 120.777 120.300 -0.186 0.000 2.334 501 Y HA 0.287 4.840 4.550 0.003 0.000 0.325 501 Y C 1.053 176.970 175.900 0.029 0.000 1.308 501 Y CA -0.381 57.670 58.100 -0.082 0.000 1.389 501 Y CB 0.316 38.753 38.460 -0.037 0.000 1.328 501 Y HN 0.140 nan 8.280 nan 0.000 0.532 502 I N 0.611 121.319 120.570 0.230 0.000 2.664 502 I HA 0.179 4.351 4.170 0.003 0.000 0.308 502 I C 0.224 176.426 176.117 0.142 0.000 0.984 502 I CA -0.806 60.614 61.300 0.199 0.000 1.213 502 I CB 1.402 39.496 38.000 0.155 0.000 1.379 502 I HN 0.670 nan 8.210 nan 0.000 0.501 503 S N 2.816 118.583 115.700 0.111 0.000 2.564 503 S HA 0.383 4.855 4.470 0.003 0.000 0.278 503 S C -0.020 174.621 174.600 0.068 0.000 1.333 503 S CA -0.465 57.782 58.200 0.079 0.000 1.048 503 S CB 0.548 63.787 63.200 0.065 0.000 0.900 503 S HN 0.637 nan 8.310 nan 0.000 0.505 504 T N 2.981 117.570 114.554 0.058 0.000 2.863 504 T HA 0.751 5.103 4.350 0.003 0.000 0.285 504 T C -0.435 174.297 174.700 0.054 0.000 1.009 504 T CA -0.801 61.337 62.100 0.064 0.000 0.989 504 T CB 1.238 70.146 68.868 0.067 0.000 1.004 504 T HN 0.810 nan 8.240 nan 0.000 0.455 505 R N 1.445 121.979 120.500 0.057 0.000 2.979 505 R HA 0.484 4.826 4.340 0.003 0.000 0.245 505 R C -1.163 175.158 176.300 0.034 0.000 1.104 505 R CA 0.422 56.546 56.100 0.040 0.000 1.056 505 R CB 0.341 30.660 30.300 0.032 0.000 1.265 505 R HN 1.278 nan 8.270 nan 0.000 0.470 506 S N 1.005 116.718 115.700 0.021 0.000 3.282 506 S HA -0.155 4.317 4.470 0.003 0.000 0.856 506 S C 0.165 174.759 174.600 -0.010 0.000 1.110 506 S CA 0.593 58.795 58.200 0.003 0.000 1.106 506 S CB -1.164 62.036 63.200 0.001 0.000 0.770 506 S HN 0.973 nan 8.310 nan 0.000 0.262 507 S N 0.467 116.138 115.700 -0.049 0.000 3.066 507 S HA 0.695 5.167 4.470 0.003 0.000 0.235 507 S C 1.524 176.083 174.600 -0.069 0.000 0.995 507 S CA 1.619 59.789 58.200 -0.051 0.000 0.835 507 S CB 0.008 63.174 63.200 -0.057 0.000 0.814 507 S HN 2.361 nan 8.310 nan 0.000 0.594 508 A N 0.008 122.732 122.820 -0.159 0.000 2.474 508 A HA 0.702 5.024 4.320 0.003 0.000 0.221 508 A C 0.500 177.908 177.584 -0.293 0.000 1.298 508 A CA 0.939 52.846 52.037 -0.217 0.000 1.008 508 A CB 0.053 18.898 19.000 -0.258 0.000 1.217 508 A HN 1.349 nan 8.150 nan 0.000 0.553 509 S N -2.344 113.144 115.700 -0.352 0.000 3.099 509 S HA -0.078 4.394 4.470 0.003 0.000 0.855 509 S C -0.128 174.178 174.600 -0.491 0.000 1.015 509 S CA 0.535 58.571 58.200 -0.274 0.000 1.280 509 S CB -1.202 61.923 63.200 -0.126 0.000 0.907 509 S HN 0.757 nan 8.310 nan 0.000 0.246 510 F N 2.900 122.840 119.950 -0.016 0.000 2.123 510 F HA 0.707 5.236 4.527 0.003 0.000 0.207 510 F C 1.782 177.574 175.800 -0.013 0.000 1.198 510 F CA 0.645 58.635 58.000 -0.016 0.000 1.265 510 F CB -1.002 37.990 39.000 -0.014 0.000 1.722 510 F HN 1.132 nan 8.300 nan 0.000 0.351 534 G N 2.954 111.699 108.800 -0.092 0.000 2.735 534 G HA2 0.803 4.765 3.960 0.003 0.000 0.301 534 G HA3 0.803 4.765 3.960 0.003 0.000 0.301 534 G C -3.028 171.721 174.900 -0.252 0.000 1.279 534 G CA -1.777 43.223 45.100 -0.166 0.000 1.019 534 G HN 0.416 nan 8.290 nan 0.000 0.497 535 P HA 0.053 nan 4.420 nan 0.000 0.261 535 P C -0.471 176.491 177.300 -0.564 0.000 1.183 535 P CA 0.451 63.154 63.100 -0.661 0.000 0.761 535 P CB 0.623 31.590 31.700 -1.221 0.000 0.785 536 R N 2.390 122.747 120.500 -0.240 0.000 2.540 536 R HA 0.522 4.864 4.340 0.003 0.000 0.287 536 R C -0.272 176.196 176.300 0.280 0.000 0.980 536 R CA -1.100 55.020 56.100 0.033 0.000 0.966 536 R CB 0.978 31.272 30.300 -0.009 0.000 1.106 536 R HN 0.355 nan 8.270 nan 0.000 0.480 537 L N 4.749 126.179 121.223 0.345 0.000 2.335 537 L HA 0.393 4.735 4.340 0.003 0.000 0.268 537 L C -0.821 176.096 176.870 0.078 0.000 1.037 537 L CA -0.140 54.838 54.840 0.230 0.000 0.895 537 L CB 0.487 42.609 42.059 0.105 0.000 1.266 537 L HN 0.511 nan 8.230 nan 0.000 0.439 538 I N 4.905 125.504 120.570 0.049 0.000 2.474 538 I HA 0.293 4.465 4.170 0.003 0.000 0.287 538 I C -0.118 176.026 176.117 0.045 0.000 1.048 538 I CA -0.011 61.308 61.300 0.032 0.000 1.383 538 I CB 0.808 38.787 38.000 -0.035 0.000 1.412 538 I HN 0.453 nan 8.210 nan 0.000 0.531 539 I N 6.113 126.748 120.570 0.109 0.000 2.569 539 I HA 0.337 4.509 4.170 0.003 0.000 0.290 539 I C -1.190 175.042 176.117 0.192 0.000 1.088 539 I CA -0.512 60.830 61.300 0.070 0.000 1.047 539 I CB 2.409 40.377 38.000 -0.054 0.000 1.237 539 I HN 0.419 nan 8.210 nan 0.000 0.421 540 F N 7.679 127.640 119.950 0.018 0.000 2.493 540 F HA 0.650 5.179 4.527 0.003 0.000 0.329 540 F C -1.113 174.650 175.800 -0.061 0.000 1.126 540 F CA -0.486 57.535 58.000 0.036 0.000 0.937 540 F CB 1.205 40.269 39.000 0.106 0.000 1.146 540 F HN 0.173 nan 8.300 nan 0.000 0.442 541 I N 7.023 127.141 120.570 -0.753 0.000 2.404 541 I HA 0.279 4.451 4.170 0.003 0.000 0.293 541 I C -0.650 175.051 176.117 -0.692 0.000 0.992 541 I CA -0.881 60.113 61.300 -0.511 0.000 1.149 541 I CB 1.775 39.587 38.000 -0.314 0.000 1.315 541 I HN 0.484 nan 8.210 nan 0.000 0.446 542 L N 5.918 127.003 121.223 -0.230 0.000 2.418 542 L HA 0.282 4.624 4.340 0.003 0.000 0.274 542 L C 0.926 177.758 176.870 -0.064 0.000 1.135 542 L CA 0.206 54.989 54.840 -0.094 0.000 0.870 542 L CB 0.404 42.472 42.059 0.016 0.000 1.154 542 L HN 0.981 nan 8.230 nan 0.000 0.462 543 G N 2.619 111.374 108.800 -0.075 0.000 2.470 543 G HA2 0.142 4.104 3.960 0.003 0.000 0.286 543 G HA3 0.142 4.104 3.960 0.003 0.000 0.286 543 G C 0.382 175.147 174.900 -0.225 0.000 1.115 543 G CA -0.009 45.106 45.100 0.025 0.000 1.122 543 G HN 1.322 nan 8.290 nan 0.000 0.522 544 G N -2.260 106.069 108.800 -0.785 0.000 2.819 544 G HA2 0.325 4.287 3.960 0.003 0.000 0.682 544 G HA3 0.325 4.287 3.960 0.003 0.000 0.682 544 G C 0.029 174.649 174.900 -0.466 0.000 1.481 544 G CA 0.247 44.744 45.100 -1.004 0.000 0.904 544 G HN 2.198 nan 8.290 nan 0.000 0.563 545 V N 1.366 121.051 119.914 -0.382 0.000 2.567 545 V HA 0.740 4.862 4.120 0.003 0.000 0.298 545 V C 0.678 176.665 176.094 -0.178 0.000 1.047 545 V CA 0.511 62.665 62.300 -0.244 0.000 0.880 545 V CB 1.370 33.021 31.823 -0.287 0.000 1.009 545 V HN 2.339 nan 8.190 nan 0.000 0.429 546 S N 6.666 122.302 115.700 -0.107 0.000 2.576 546 S HA 0.282 4.754 4.470 0.003 0.000 0.272 546 S C 1.231 175.787 174.600 -0.073 0.000 1.352 546 S CA -0.246 57.907 58.200 -0.078 0.000 1.021 546 S CB 0.873 64.050 63.200 -0.038 0.000 0.887 546 S HN 0.791 nan 8.310 nan 0.000 0.542 547 L N 1.342 122.525 121.223 -0.067 0.000 2.017 547 L HA -0.172 4.170 4.340 0.003 0.000 0.208 547 L C 2.564 179.436 176.870 0.003 0.000 1.073 547 L CA 1.694 56.506 54.840 -0.047 0.000 0.745 547 L CB -1.270 40.754 42.059 -0.059 0.000 0.894 547 L HN 0.819 nan 8.230 nan 0.000 0.432 548 N N 0.431 119.142 118.700 0.017 0.000 2.192 548 N HA -0.252 4.490 4.740 0.003 0.000 0.188 548 N C 1.438 176.959 175.510 0.017 0.000 1.013 548 N CA 1.620 54.691 53.050 0.036 0.000 0.863 548 N CB -0.588 37.947 38.487 0.080 0.000 0.990 548 N HN 0.458 nan 8.380 nan 0.000 0.430 549 E N 0.048 120.257 120.200 0.015 0.000 2.106 549 E HA -0.035 4.317 4.350 0.003 0.000 0.192 549 E C 1.975 178.556 176.600 -0.033 0.000 0.984 549 E CA 1.214 57.616 56.400 0.004 0.000 0.806 549 E CB -0.199 29.513 29.700 0.020 0.000 0.750 549 E HN 0.464 nan 8.360 nan 0.000 0.458 550 M N 0.283 119.867 119.600 -0.027 0.000 2.159 550 M HA -0.128 4.354 4.480 0.003 0.000 0.263 550 M C 2.464 178.782 176.300 0.030 0.000 1.063 550 M CA 1.190 56.486 55.300 -0.006 0.000 1.110 550 M CB -0.345 32.288 32.600 0.054 0.000 1.374 550 M HN -0.004 nan 8.290 nan 0.000 0.411 551 R N 0.478 120.970 120.500 -0.015 0.000 2.096 551 R HA -0.149 4.193 4.340 0.003 0.000 0.235 551 R C 2.074 178.281 176.300 -0.156 0.000 1.127 551 R CA 1.874 57.851 56.100 -0.204 0.000 0.968 551 R CB -0.328 29.883 30.300 -0.148 0.000 0.861 551 R HN 0.435 nan 8.270 nan 0.000 0.440 552 C N 0.285 119.527 119.300 -0.097 0.000 2.422 552 C HA 0.008 4.470 4.460 0.003 0.000 0.279 552 C C 2.885 177.813 174.990 -0.104 0.000 1.305 552 C CA 0.529 59.489 59.018 -0.096 0.000 1.757 552 C CB -1.053 26.634 27.740 -0.089 0.000 1.962 552 C HN 0.670 nan 8.230 nan 0.000 0.499 553 A N -0.064 122.678 122.820 -0.130 0.000 1.883 553 A HA -0.207 4.115 4.320 0.003 0.000 0.217 553 A C 1.862 179.317 177.584 -0.215 0.000 1.186 553 A CA 1.793 53.710 52.037 -0.200 0.000 0.624 553 A CB -0.907 17.917 19.000 -0.292 0.000 0.822 553 A HN 0.650 nan 8.150 nan 0.000 0.444 554 Y N -0.097 120.126 120.300 -0.127 0.000 2.163 554 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 554 Y C 2.520 178.364 175.900 -0.093 0.000 1.136 554 Y CA 1.544 59.583 58.100 -0.101 0.000 1.147 554 Y CB -0.450 37.916 38.460 -0.157 0.000 0.987 554 Y HN 0.385 nan 8.280 nan 0.000 0.509 555 E N -0.077 120.137 120.200 0.023 0.000 2.086 555 E HA -0.253 4.099 4.350 0.003 0.000 0.205 555 E C 2.185 178.778 176.600 -0.011 0.000 1.027 555 E CA 2.147 58.541 56.400 -0.011 0.000 0.830 555 E CB -0.466 29.203 29.700 -0.052 0.000 0.751 555 E HN 0.257 nan 8.360 nan 0.000 0.456 556 V N 0.997 120.890 119.914 -0.036 0.000 2.270 556 V HA -0.250 3.872 4.120 0.003 0.000 0.245 556 V C 2.378 178.469 176.094 -0.005 0.000 1.043 556 V CA 2.218 64.493 62.300 -0.042 0.000 1.014 556 V CB -0.965 30.809 31.823 -0.081 0.000 0.645 556 V HN 0.321 nan 8.190 nan 0.000 0.447 557 T N -0.480 114.078 114.554 0.007 0.000 2.653 557 T HA -0.282 4.070 4.350 0.003 0.000 0.268 557 T C 1.996 176.734 174.700 0.064 0.000 1.035 557 T CA 1.722 63.850 62.100 0.047 0.000 1.154 557 T CB -0.311 68.578 68.868 0.035 0.000 0.862 557 T HN 0.408 nan 8.240 nan 0.000 0.441 558 Q N 0.615 120.455 119.800 0.066 0.000 2.020 558 Q HA -0.009 4.334 4.340 0.003 0.000 0.202 558 Q C 2.856 178.881 176.000 0.041 0.000 0.982 558 Q CA 1.651 57.490 55.803 0.061 0.000 0.838 558 Q CB -0.888 27.889 28.738 0.065 0.000 0.899 558 Q HN 0.578 nan 8.270 nan 0.000 0.423 559 A N 2.004 124.840 122.820 0.026 0.000 1.884 559 A HA -0.283 4.039 4.320 0.003 0.000 0.219 559 A C 2.031 179.628 177.584 0.023 0.000 1.197 559 A CA 2.102 54.147 52.037 0.014 0.000 0.637 559 A CB -0.811 18.186 19.000 -0.005 0.000 0.827 559 A HN 0.409 nan 8.150 nan 0.000 0.450 560 N N -1.409 117.310 118.700 0.033 0.000 2.048 560 N HA 0.065 4.807 4.740 0.003 0.000 0.193 560 N C 1.490 177.043 175.510 0.071 0.000 1.061 560 N CA 2.951 56.036 53.050 0.059 0.000 0.849 560 N CB -0.412 38.132 38.487 0.095 0.000 1.044 560 N HN 0.832 nan 8.380 nan 0.000 0.429 561 G N -0.120 108.729 108.800 0.081 0.000 2.313 561 G HA2 -0.241 3.721 3.960 0.003 0.000 0.215 561 G HA3 -0.241 3.721 3.960 0.003 0.000 0.215 561 G C 1.278 176.217 174.900 0.065 0.000 1.023 561 G CA 0.613 45.752 45.100 0.065 0.000 0.626 561 G HN 0.479 nan 8.290 nan 0.000 0.503 562 K N -0.689 119.767 120.400 0.095 0.000 2.078 562 K HA 0.178 4.500 4.320 0.003 0.000 0.203 562 K C 1.051 177.664 176.600 0.021 0.000 1.043 562 K CA 0.543 56.857 56.287 0.046 0.000 0.960 562 K CB 0.082 32.617 32.500 0.057 0.000 0.761 562 K HN 0.319 nan 8.250 nan 0.000 0.448 563 W N 2.069 123.359 121.300 -0.018 0.000 2.093 563 W HA 0.086 4.748 4.660 0.003 0.000 0.352 563 W C 0.189 176.691 176.519 -0.028 0.000 1.294 563 W CA 0.003 57.333 57.345 -0.025 0.000 1.290 563 W CB 0.480 29.920 29.460 -0.034 0.000 1.149 563 W HN 0.071 nan 8.180 nan 0.000 0.606 564 E N 1.370 121.707 120.200 0.230 0.000 2.518 564 E HA 0.284 4.636 4.350 0.003 0.000 0.240 564 E C -1.473 175.187 176.600 0.101 0.000 0.996 564 E CA -0.363 56.102 56.400 0.110 0.000 0.768 564 E CB 0.794 30.517 29.700 0.038 0.000 1.329 564 E HN 0.166 nan 8.360 nan 0.000 0.408 565 V N 5.438 125.384 119.914 0.054 0.000 2.585 565 V HA 0.112 4.234 4.120 0.003 0.000 0.296 565 V C 0.240 176.298 176.094 -0.060 0.000 1.035 565 V CA 0.314 62.609 62.300 -0.008 0.000 1.084 565 V CB 0.628 32.406 31.823 -0.075 0.000 0.953 565 V HN 0.609 nan 8.190 nan 0.000 0.483 566 L N 6.845 128.058 121.223 -0.017 0.000 2.377 566 L HA 0.574 4.916 4.340 0.003 0.000 0.270 566 L C -0.354 176.562 176.870 0.078 0.000 0.991 566 L CA -0.174 54.678 54.840 0.021 0.000 0.851 566 L CB 1.624 43.722 42.059 0.065 0.000 1.218 566 L HN 0.548 nan 8.230 nan 0.000 0.420 567 I N 1.800 122.346 120.570 -0.040 0.000 2.566 567 I HA 0.861 5.033 4.170 0.003 0.000 0.303 567 I C 0.283 176.140 176.117 -0.435 0.000 0.983 567 I CA 0.076 61.296 61.300 -0.133 0.000 1.235 567 I CB 1.780 39.673 38.000 -0.179 0.000 1.386 567 I HN 0.634 nan 8.210 nan 0.000 0.494 568 G N 3.266 111.623 108.800 -0.739 0.000 2.550 568 G HA2 0.548 4.510 3.960 0.003 0.000 0.293 568 G HA3 0.548 4.510 3.960 0.003 0.000 0.293 568 G C -1.722 172.633 174.900 -0.908 0.000 1.402 568 G CA -0.077 44.108 45.100 -1.527 0.000 0.784 568 G HN 0.771 nan 8.290 nan 0.000 0.482 569 S N -2.688 112.575 115.700 -0.727 0.000 2.663 569 S HA 0.515 4.987 4.470 0.003 0.000 0.264 569 S C 1.449 175.937 174.600 -0.187 0.000 1.112 569 S CA 1.174 58.942 58.200 -0.720 0.000 0.823 569 S CB 0.609 63.380 63.200 -0.714 0.000 1.111 569 S HN 1.784 nan 8.310 nan 0.000 0.476 570 T N 0.020 114.511 114.554 -0.105 0.000 2.788 570 T HA 0.076 4.428 4.350 0.003 0.000 0.268 570 T C 0.885 175.669 174.700 0.141 0.000 1.044 570 T CA 1.787 63.981 62.100 0.157 0.000 1.139 570 T CB -0.796 68.230 68.868 0.262 0.000 0.867 570 T HN 0.903 nan 8.240 nan 0.000 0.454 571 H N -0.671 118.368 119.070 -0.052 0.000 2.966 571 H HA 0.631 5.189 4.556 0.003 0.000 0.330 571 H C -1.755 173.475 175.328 -0.164 0.000 1.292 571 H CA -1.668 54.333 56.048 -0.078 0.000 1.127 571 H CB 0.770 30.508 29.762 -0.040 0.000 1.863 571 H HN 0.097 nan 8.280 nan 0.000 0.543 572 I N 1.302 121.818 120.570 -0.089 0.000 2.412 572 I HA 0.276 4.449 4.170 0.003 0.000 0.296 572 I C 0.043 176.107 176.117 -0.087 0.000 0.987 572 I CA -0.472 60.694 61.300 -0.223 0.000 1.180 572 I CB 1.426 39.183 38.000 -0.405 0.000 1.340 572 I HN 0.304 nan 8.210 nan 0.000 0.455 573 L N 5.365 126.515 121.223 -0.121 0.000 2.309 573 L HA 0.652 4.994 4.340 0.003 0.000 0.282 573 L C 0.062 176.894 176.870 -0.063 0.000 1.036 573 L CA -0.390 54.419 54.840 -0.051 0.000 0.806 573 L CB 1.699 43.717 42.059 -0.068 0.000 1.220 573 L HN 0.783 nan 8.230 nan 0.000 0.429 574 T N -0.606 113.926 114.554 -0.036 0.000 2.887 574 T HA 0.424 4.776 4.350 0.003 0.000 0.288 574 T C -2.234 172.448 174.700 -0.031 0.000 1.021 574 T CA -2.043 60.038 62.100 -0.031 0.000 1.000 574 T CB 2.099 70.966 68.868 -0.002 0.000 1.034 574 T HN 0.196 nan 8.240 nan 0.000 0.467 575 P HA -0.273 nan 4.420 nan 0.000 0.214 575 P C 1.726 179.033 177.300 0.011 0.000 1.172 575 P CA 1.499 64.583 63.100 -0.026 0.000 0.925 575 P CB 0.063 31.715 31.700 -0.081 0.000 0.793 576 Q N -0.030 119.763 119.800 -0.013 0.000 2.062 576 Q HA -0.283 4.059 4.340 0.003 0.000 0.209 576 Q C 2.065 178.061 176.000 -0.007 0.000 0.996 576 Q CA 2.299 58.086 55.803 -0.027 0.000 0.859 576 Q CB -0.350 28.318 28.738 -0.115 0.000 0.920 576 Q HN 0.172 nan 8.270 nan 0.000 0.415 577 K N -0.068 120.306 120.400 -0.043 0.000 2.063 577 K HA -0.189 4.133 4.320 0.003 0.000 0.208 577 K C 2.165 178.693 176.600 -0.120 0.000 1.048 577 K CA 1.277 57.514 56.287 -0.083 0.000 0.928 577 K CB -0.308 32.143 32.500 -0.081 0.000 0.713 577 K HN 0.206 nan 8.250 nan 0.000 0.442 578 L N 1.541 122.721 121.223 -0.072 0.000 2.042 578 L HA -0.185 4.157 4.340 0.003 0.000 0.210 578 L C 1.819 178.651 176.870 -0.064 0.000 1.076 578 L CA 1.646 56.437 54.840 -0.081 0.000 0.749 578 L CB -0.262 41.788 42.059 -0.016 0.000 0.893 578 L HN 0.141 nan 8.230 nan 0.000 0.432 579 L N -1.597 119.648 121.223 0.037 0.000 2.102 579 L HA -0.083 4.259 4.340 0.003 0.000 0.202 579 L C 2.247 179.170 176.870 0.087 0.000 1.076 579 L CA 0.832 55.714 54.840 0.071 0.000 0.761 579 L CB -1.070 41.056 42.059 0.112 0.000 0.921 579 L HN 0.165 nan 8.230 nan 0.000 0.444 580 D N 0.552 121.062 120.400 0.183 0.000 2.170 580 D HA -0.222 4.420 4.640 0.003 0.000 0.193 580 D C 2.186 178.459 176.300 -0.045 0.000 1.004 580 D CA 2.357 56.420 54.000 0.105 0.000 0.860 580 D CB -0.357 40.448 40.800 0.008 0.000 0.931 580 D HN 0.464 nan 8.370 nan 0.000 0.448 581 T N -0.553 113.852 114.554 -0.248 0.000 2.698 581 T HA -0.070 4.282 4.350 0.003 0.000 0.260 581 T C 2.437 177.089 174.700 -0.081 0.000 1.044 581 T CA 0.529 62.286 62.100 -0.571 0.000 1.149 581 T CB -0.847 66.961 68.868 -1.767 0.000 0.864 581 T HN 0.111 nan 8.240 nan 0.000 0.419 582 L N 1.337 122.604 121.223 0.074 0.000 2.051 582 L HA -0.190 4.152 4.340 0.003 0.000 0.214 582 L C 3.009 179.996 176.870 0.195 0.000 1.076 582 L CA 1.940 56.975 54.840 0.325 0.000 0.758 582 L CB -0.643 41.523 42.059 0.177 0.000 0.890 582 L HN 0.357 nan 8.230 nan 0.000 0.433 583 K N 0.636 121.096 120.400 0.101 0.000 2.286 583 K HA -0.196 4.126 4.320 0.003 0.000 0.203 583 K C 1.305 177.955 176.600 0.083 0.000 1.045 583 K CA 1.420 57.747 56.287 0.066 0.000 0.935 583 K CB 0.103 32.629 32.500 0.044 0.000 0.737 583 K HN 0.300 nan 8.250 nan 0.000 0.460 584 K N 0.326 120.803 120.400 0.128 0.000 2.440 584 K HA 0.142 4.464 4.320 0.003 0.000 0.206 584 K C 1.289 177.953 176.600 0.107 0.000 1.025 584 K CA -0.266 56.087 56.287 0.109 0.000 1.135 584 K CB 0.441 33.008 32.500 0.111 0.000 0.856 584 K HN 0.085 nan 8.250 nan 0.000 0.502 585 L N 1.642 122.924 121.223 0.100 0.000 1.976 585 L HA -0.250 4.092 4.340 0.003 0.000 0.209 585 L C 1.873 178.731 176.870 -0.019 0.000 1.071 585 L CA 1.618 56.450 54.840 -0.014 0.000 0.746 585 L CB -0.392 41.597 42.059 -0.116 0.000 0.890 585 L HN 0.369 nan 8.230 nan 0.000 0.432 586 N N -0.354 118.353 118.700 0.013 0.000 2.463 586 N HA -0.066 4.676 4.740 0.003 0.000 0.181 586 N C 0.427 175.982 175.510 0.076 0.000 1.078 586 N CA 0.355 53.474 53.050 0.115 0.000 0.902 586 N CB -0.265 38.299 38.487 0.129 0.000 0.970 586 N HN 0.244 nan 8.380 nan 0.000 0.451 587 K N -0.290 120.106 120.400 -0.006 0.000 2.188 587 K HA 0.080 4.402 4.320 0.003 0.000 0.246 587 K C 0.498 176.955 176.600 -0.238 0.000 1.026 587 K CA 0.120 56.362 56.287 -0.076 0.000 0.871 587 K CB 0.291 32.776 32.500 -0.024 0.000 1.042 587 K HN 0.044 nan 8.250 nan 0.000 0.509 588 T N -0.561 113.866 114.554 -0.212 0.000 2.902 588 T HA 0.079 4.431 4.350 0.003 0.000 0.287 588 T C -0.095 174.530 174.700 -0.126 0.000 1.048 588 T CA -0.713 61.234 62.100 -0.255 0.000 0.941 588 T CB 0.426 69.186 68.868 -0.180 0.000 1.432 588 T HN 0.416 nan 8.240 nan 0.000 0.586 589 D N 1.485 121.832 120.400 -0.089 0.000 2.519 589 D HA 0.130 4.772 4.640 0.003 0.000 0.238 589 D C -0.192 176.094 176.300 -0.022 0.000 1.192 589 D CA 0.204 54.181 54.000 -0.038 0.000 0.835 589 D CB -0.031 40.757 40.800 -0.020 0.000 0.975 589 D HN 0.564 nan 8.370 nan 0.000 0.490 590 E N 2.541 122.724 120.200 -0.027 0.000 2.360 590 E HA 0.035 4.387 4.350 0.003 0.000 0.253 590 E C 0.324 176.920 176.600 -0.006 0.000 1.189 590 E CA -0.414 55.977 56.400 -0.014 0.000 1.252 590 E CB 0.276 29.967 29.700 -0.015 0.000 1.408 590 E HN 0.181 nan 8.360 nan 0.000 0.464 591 E N 0.000 120.200 120.200 0.000 0.000 2.725 591 E HA 0.000 4.352 4.350 0.003 0.000 0.291 591 E CA 0.000 56.404 56.400 0.007 0.000 0.976 591 E CB 0.000 29.705 29.700 0.008 0.000 0.812 591 E HN 0.000 nan 8.360 nan 0.000 0.440