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 3ics_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSRKIVVVGG VAGGASVAAR LRRLSEEDEI IXVERGEYIS FANCGLPYYI DATA SEQUENCE GGVITERQKL LVQTVERXSK RFNLDIRVLS EVVKINKEEK TITIKNVTTN DATA SEQUENCE ETYNEAYDVL ILSPGAKPIV PSIPGIEEAK ALFTLRNVPD TDRIKAYIDE DATA SEQUENCE KKPRHATVIG GGFIGVEXVE NLRERGIEVT LVEXANQVXP PIDYEXAAYV DATA SEQUENCE HEHXKNHDVE LVFEDGVDAL EENGAVVRLK SGSVIQTDXL ILAIGVQPES DATA SEQUENCE SLAKGAGLAL GVRGTIKVNE KFQTSDPHIY AIGDAIEVKD FVTETETXIP DATA SEQUENCE LAWPANRQGR XLADIIHGHT DSLYKGTLGT SVAKVFDLTV ATTGLNEKIL DATA SEQUENCE KRLNIPYEVV HVQANSHAGY YPNATPVLIK LIFNKDSGKI YGAQTLGRDG DATA SEQUENCE VDKRXDVIAT AIKANLTVLD LPDLELSYAP PYSSAKDPVN XVGYAASNIV DATA SEQUENCE DGFVDTVQWH EIDRIVENGG YLIDVREPNE LKQGXIKGSI NIPLDELRDR DATA SEQUENCE LEEVPVDKDI YITCQLGXRG YVAARXLXEK GYKVKNVDGG FKLYGTVLPE DATA SEQUENCE RIVY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.940 174.900 0.066 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 S N -0.828 114.908 115.700 0.059 0.000 2.542 2 S HA 0.868 5.338 4.470 0.000 0.000 0.293 2 S C -0.383 174.263 174.600 0.077 0.000 1.089 2 S CA -0.656 57.578 58.200 0.057 0.000 0.961 2 S CB 1.737 64.954 63.200 0.028 0.000 1.062 2 S HN 0.721 nan 8.310 nan 0.000 0.483 3 R N 1.352 121.911 120.500 0.099 0.000 2.807 3 R HA 0.463 4.803 4.340 0.000 0.000 0.276 3 R C -1.175 175.177 176.300 0.087 0.000 0.979 3 R CA -0.902 55.262 56.100 0.107 0.000 0.928 3 R CB 1.842 32.243 30.300 0.168 0.000 1.191 3 R HN 0.625 nan 8.270 nan 0.000 0.471 4 K N 3.204 123.652 120.400 0.081 0.000 2.292 4 K HA 0.343 4.664 4.320 0.000 0.000 0.270 4 K C -0.969 175.700 176.600 0.115 0.000 1.062 4 K CA -0.251 56.086 56.287 0.083 0.000 0.916 4 K CB 0.480 33.024 32.500 0.073 0.000 1.166 4 K HN 0.459 nan 8.250 nan 0.000 0.458 5 I N 4.660 125.288 120.570 0.096 0.000 2.339 5 I HA 0.228 4.398 4.170 0.000 0.000 0.290 5 I C -0.605 175.549 176.117 0.063 0.000 0.994 5 I CA -1.145 60.208 61.300 0.088 0.000 1.191 5 I CB 1.851 39.892 38.000 0.067 0.000 1.343 5 I HN 0.196 nan 8.210 nan 0.000 0.458 6 V N 7.259 127.205 119.914 0.053 0.000 2.384 6 V HA 0.363 4.483 4.120 0.000 0.000 0.287 6 V C -0.028 176.045 176.094 -0.035 0.000 1.020 6 V CA -0.690 61.621 62.300 0.018 0.000 0.850 6 V CB 1.868 33.716 31.823 0.042 0.000 0.987 6 V HN 0.400 nan 8.190 nan 0.000 0.436 7 V N 5.806 125.703 119.914 -0.029 0.000 2.370 7 V HA 0.415 4.535 4.120 0.000 0.000 0.283 7 V C -0.059 176.009 176.094 -0.045 0.000 1.023 7 V CA -0.617 61.654 62.300 -0.048 0.000 0.857 7 V CB 1.806 33.598 31.823 -0.052 0.000 0.985 7 V HN 0.612 nan 8.190 nan 0.000 0.443 8 V N 4.015 123.895 119.914 -0.057 0.000 2.383 8 V HA 0.871 4.991 4.120 0.000 0.000 0.275 8 V C 0.640 176.709 176.094 -0.041 0.000 1.036 8 V CA 0.270 62.542 62.300 -0.046 0.000 0.889 8 V CB 0.685 32.475 31.823 -0.055 0.000 0.985 8 V HN 1.307 nan 8.190 nan 0.000 0.459 9 G N 3.599 112.384 108.800 -0.025 0.000 3.209 9 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 9 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 9 G C 0.173 175.057 174.900 -0.027 0.000 1.065 9 G CA -0.422 44.666 45.100 -0.020 0.000 0.812 9 G HN 1.321 nan 8.290 nan 0.000 0.573 10 G N 0.316 109.113 108.800 -0.005 0.000 3.805 10 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 10 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 10 G C 0.839 175.722 174.900 -0.028 0.000 1.077 10 G CA 0.946 46.042 45.100 -0.007 0.000 0.852 10 G HN 1.090 nan 8.290 nan 0.000 0.531 11 V N 0.363 120.231 119.914 -0.076 0.000 6.445 11 V HA 0.552 4.672 4.120 0.000 0.000 0.170 11 V C 2.444 178.438 176.094 -0.166 0.000 1.412 11 V CA 0.631 62.836 62.300 -0.159 0.000 1.085 11 V CB -0.303 31.342 31.823 -0.297 0.000 2.108 11 V HN 0.159 nan 8.190 nan 0.000 0.317 12 A N 0.533 123.239 122.820 -0.189 0.000 1.835 12 A HA -0.029 4.291 4.320 0.000 0.000 0.215 12 A C 2.183 179.664 177.584 -0.172 0.000 1.199 12 A CA 2.293 54.226 52.037 -0.174 0.000 0.615 12 A CB -1.592 17.311 19.000 -0.162 0.000 0.838 12 A HN 0.864 nan 8.150 nan 0.000 0.444 13 G N -1.067 107.631 108.800 -0.169 0.000 2.402 13 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 13 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 13 G C 1.508 176.300 174.900 -0.180 0.000 1.162 13 G CA 1.306 46.289 45.100 -0.195 0.000 0.777 13 G HN 0.755 nan 8.290 nan 0.000 0.539 14 G N 1.001 109.716 108.800 -0.142 0.000 2.404 14 G HA2 0.091 4.051 3.960 0.000 0.000 0.215 14 G HA3 0.091 4.051 3.960 0.000 0.000 0.215 14 G C 2.032 176.859 174.900 -0.122 0.000 1.174 14 G CA 1.466 46.495 45.100 -0.119 0.000 0.780 14 G HN 0.617 nan 8.290 nan 0.000 0.537 15 A N 0.542 123.290 122.820 -0.120 0.000 1.969 15 A HA 0.112 4.432 4.320 0.000 0.000 0.218 15 A C 2.675 180.156 177.584 -0.173 0.000 1.169 15 A CA 2.065 54.029 52.037 -0.122 0.000 0.635 15 A CB -0.423 18.521 19.000 -0.093 0.000 0.810 15 A HN 0.297 nan 8.150 nan 0.000 0.445 16 S N -0.787 114.803 115.700 -0.183 0.000 2.345 16 S HA -0.134 4.336 4.470 0.000 0.000 0.220 16 S C 1.939 176.404 174.600 -0.225 0.000 1.031 16 S CA 1.292 59.365 58.200 -0.211 0.000 0.996 16 S CB -0.551 62.517 63.200 -0.220 0.000 0.882 16 S HN 0.396 nan 8.310 nan 0.000 0.445 17 V N 1.891 121.678 119.914 -0.212 0.000 2.343 17 V HA -0.166 3.955 4.120 0.000 0.000 0.247 17 V C 2.414 178.397 176.094 -0.185 0.000 1.051 17 V CA 1.860 64.040 62.300 -0.200 0.000 1.036 17 V CB -0.931 30.774 31.823 -0.198 0.000 0.654 17 V HN 0.485 nan 8.190 nan 0.000 0.451 18 A N -0.302 122.411 122.820 -0.178 0.000 1.902 18 A HA -0.077 4.244 4.320 0.000 0.000 0.217 18 A C 2.387 179.813 177.584 -0.262 0.000 1.181 18 A CA 2.251 54.188 52.037 -0.167 0.000 0.623 18 A CB -0.937 17.990 19.000 -0.122 0.000 0.818 18 A HN 0.782 nan 8.150 nan 0.000 0.443 19 A N -0.474 122.104 122.820 -0.404 0.000 1.897 19 A HA -0.056 4.265 4.320 0.000 0.000 0.215 19 A C 2.179 179.420 177.584 -0.572 0.000 1.181 19 A CA 1.898 53.456 52.037 -0.799 0.000 0.620 19 A CB -0.387 18.026 19.000 -0.979 0.000 0.821 19 A HN 0.451 nan 8.150 nan 0.000 0.443 20 R N 0.119 120.410 120.500 -0.348 0.000 2.092 20 R HA 0.049 4.389 4.340 0.000 0.000 0.231 20 R C 1.824 178.027 176.300 -0.161 0.000 1.119 20 R CA 1.378 57.344 56.100 -0.223 0.000 0.970 20 R CB -0.885 29.308 30.300 -0.179 0.000 0.864 20 R HN 0.491 nan 8.270 nan 0.000 0.440 21 L N 0.128 121.260 121.223 -0.151 0.000 2.042 21 L HA -0.197 4.143 4.340 0.000 0.000 0.210 21 L C 2.574 179.380 176.870 -0.106 0.000 1.076 21 L CA 1.730 56.513 54.840 -0.095 0.000 0.749 21 L CB -0.415 41.603 42.059 -0.068 0.000 0.893 21 L HN 0.178 nan 8.230 nan 0.000 0.432 22 R N 0.622 121.056 120.500 -0.109 0.000 2.075 22 R HA -0.103 4.237 4.340 0.000 0.000 0.232 22 R C 2.263 178.558 176.300 -0.007 0.000 1.126 22 R CA 1.440 57.519 56.100 -0.035 0.000 0.963 22 R CB -0.311 30.028 30.300 0.064 0.000 0.858 22 R HN 0.202 nan 8.270 nan 0.000 0.435 23 R N -0.058 120.430 120.500 -0.020 0.000 2.193 23 R HA -0.051 4.289 4.340 0.000 0.000 0.229 23 R C 2.052 178.335 176.300 -0.029 0.000 1.110 23 R CA 1.320 57.424 56.100 0.007 0.000 0.988 23 R CB -0.260 30.036 30.300 -0.007 0.000 0.871 23 R HN 0.280 nan 8.270 nan 0.000 0.458 24 L N -0.858 120.328 121.223 -0.061 0.000 2.202 24 L HA 0.054 4.394 4.340 0.000 0.000 0.205 24 L C 0.957 177.768 176.870 -0.097 0.000 1.083 24 L CA 0.445 55.246 54.840 -0.065 0.000 0.790 24 L CB 0.207 42.243 42.059 -0.039 0.000 0.942 24 L HN -0.055 nan 8.230 nan 0.000 0.452 25 S N -0.948 114.656 115.700 -0.159 0.000 2.672 25 S HA 0.226 4.696 4.470 0.000 0.000 0.291 25 S C 0.437 174.966 174.600 -0.119 0.000 1.145 25 S CA -0.645 57.436 58.200 -0.199 0.000 1.013 25 S CB 1.287 64.204 63.200 -0.472 0.000 1.017 25 S HN 0.053 nan 8.310 nan 0.000 0.487 26 E N 2.986 123.145 120.200 -0.069 0.000 2.299 26 E HA -0.019 4.331 4.350 0.000 0.000 0.193 26 E C 1.067 177.644 176.600 -0.039 0.000 0.998 26 E CA 0.773 57.152 56.400 -0.036 0.000 0.851 26 E CB 0.215 29.905 29.700 -0.017 0.000 0.795 26 E HN 0.784 nan 8.360 nan 0.000 0.492 27 E N 0.785 120.951 120.200 -0.057 0.000 2.152 27 E HA -0.066 4.284 4.350 0.000 0.000 0.192 27 E C 0.119 176.696 176.600 -0.038 0.000 0.983 27 E CA 0.326 56.703 56.400 -0.039 0.000 0.818 27 E CB 0.148 29.829 29.700 -0.031 0.000 0.758 27 E HN 0.121 nan 8.360 nan 0.000 0.467 28 D N 1.660 122.015 120.400 -0.075 0.000 2.414 28 D HA -0.024 4.616 4.640 0.000 0.000 0.242 28 D C -0.177 176.116 176.300 -0.011 0.000 1.129 28 D CA 0.346 54.320 54.000 -0.044 0.000 0.885 28 D CB 0.630 41.377 40.800 -0.088 0.000 1.198 28 D HN 0.046 nan 8.370 nan 0.000 0.437 29 E N 2.029 122.238 120.200 0.014 0.000 2.152 29 E HA 0.284 4.634 4.350 0.000 0.000 0.285 29 E C -0.714 175.904 176.600 0.030 0.000 1.043 29 E CA -0.414 56.000 56.400 0.023 0.000 0.839 29 E CB 0.311 30.030 29.700 0.031 0.000 1.069 29 E HN 0.341 nan 8.360 nan 0.000 0.399 30 I N 6.569 127.153 120.570 0.024 0.000 2.362 30 I HA 0.357 4.528 4.170 0.000 0.000 0.289 30 I C -0.108 176.026 176.117 0.029 0.000 0.994 30 I CA -0.548 60.766 61.300 0.022 0.000 1.158 30 I CB 1.113 39.115 38.000 0.005 0.000 1.315 30 I HN 0.500 nan 8.210 nan 0.000 0.451 34 E N 4.179 124.393 120.200 0.024 0.000 2.256 34 E HA 0.546 4.896 4.350 0.000 0.000 0.268 34 E C 0.808 177.425 176.600 0.027 0.000 0.877 34 E CA -0.728 55.691 56.400 0.031 0.000 0.757 34 E CB 1.863 31.593 29.700 0.050 0.000 1.183 34 E HN 0.606 nan 8.360 nan 0.000 0.418 35 R N 3.045 123.562 120.500 0.028 0.000 2.153 35 R HA 0.133 4.474 4.340 0.000 0.000 0.218 35 R C 0.606 176.911 176.300 0.010 0.000 1.072 35 R CA 0.986 57.097 56.100 0.017 0.000 0.990 35 R CB -0.230 30.080 30.300 0.017 0.000 0.889 35 R HN 0.414 nan 8.270 nan 0.000 0.452 36 G N 0.362 109.178 108.800 0.027 0.000 2.588 36 G HA2 -0.005 3.955 3.960 0.000 0.000 0.281 36 G HA3 -0.005 3.955 3.960 0.000 0.000 0.281 36 G C 0.008 174.860 174.900 -0.079 0.000 1.236 36 G CA -0.452 44.647 45.100 -0.003 0.000 0.969 36 G HN 0.305 nan 8.290 nan 0.000 0.504 37 E N -1.445 118.611 120.200 -0.240 0.000 2.285 37 E HA 0.011 4.361 4.350 0.000 0.000 0.194 37 E C -0.474 175.794 176.600 -0.554 0.000 0.997 37 E CA 0.465 56.561 56.400 -0.506 0.000 0.845 37 E CB 0.084 29.267 29.700 -0.862 0.000 0.782 37 E HN 0.446 nan 8.360 nan 0.000 0.491 38 Y N 0.094 120.414 120.300 0.033 0.000 2.485 38 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 38 Y C 0.158 176.164 175.900 0.176 0.000 0.998 38 Y CA -1.370 56.782 58.100 0.086 0.000 1.059 38 Y CB 1.137 39.635 38.460 0.063 0.000 1.234 38 Y HN -0.104 nan 8.280 nan 0.000 0.461 39 I N -1.647 119.100 120.570 0.295 0.000 2.607 39 I HA 0.657 4.827 4.170 0.000 0.000 0.305 39 I C 0.312 176.535 176.117 0.176 0.000 0.995 39 I CA -0.981 60.440 61.300 0.201 0.000 1.148 39 I CB 1.891 39.956 38.000 0.108 0.000 1.323 39 I HN 0.662 nan 8.210 nan 0.000 0.461 40 S N 2.482 118.210 115.700 0.047 0.000 3.581 40 S HA -0.235 4.235 4.470 0.000 0.000 0.354 40 S C 0.009 174.600 174.600 -0.014 0.000 1.059 40 S CA 1.109 59.286 58.200 -0.039 0.000 1.060 40 S CB -2.366 60.833 63.200 -0.003 0.000 0.908 40 S HN 0.748 nan 8.310 nan 0.000 0.475 41 F N -0.530 119.424 119.950 0.005 0.000 2.444 41 F HA 0.661 5.188 4.527 0.000 0.000 0.331 41 F C 0.572 176.352 175.800 -0.034 0.000 1.167 41 F CA -0.854 57.122 58.000 -0.040 0.000 1.262 41 F CB 0.530 39.483 39.000 -0.080 0.000 1.196 41 F HN 0.104 nan 8.300 nan 0.000 0.583 42 A N 3.037 125.934 122.820 0.127 0.000 2.990 42 A HA 0.205 4.525 4.320 0.000 0.000 0.282 42 A C 0.786 178.456 177.584 0.144 0.000 1.688 42 A CA -0.553 51.515 52.037 0.052 0.000 1.391 42 A CB -1.656 17.380 19.000 0.060 0.000 1.112 42 A HN 0.861 nan 8.150 nan 0.000 0.588 43 N N 0.908 119.604 118.700 -0.005 0.000 2.091 43 N HA -0.227 4.513 4.740 0.000 0.000 0.193 43 N C 1.245 176.838 175.510 0.139 0.000 1.021 43 N CA 2.207 55.349 53.050 0.153 0.000 0.862 43 N CB -0.798 37.677 38.487 -0.019 0.000 1.018 43 N HN 0.650 nan 8.380 nan 0.000 0.429 44 C N -0.308 119.043 119.300 0.085 0.000 2.432 44 C HA 0.126 4.587 4.460 0.000 0.000 0.282 44 C C 2.577 177.681 174.990 0.190 0.000 1.388 44 C CA 0.471 59.561 59.018 0.119 0.000 1.777 44 C CB -1.518 26.281 27.740 0.097 0.000 1.882 44 C HN 0.644 nan 8.230 nan 0.000 0.520 45 G N 0.165 109.075 108.800 0.183 0.000 2.777 45 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 45 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 45 G C 1.481 176.522 174.900 0.234 0.000 1.149 45 G CA 0.039 45.288 45.100 0.248 0.000 0.785 45 G HN 0.501 nan 8.290 nan 0.000 0.536 46 L N 0.833 122.151 121.223 0.158 0.000 1.990 46 L HA -0.103 4.237 4.340 0.000 0.000 0.213 46 L C 0.067 176.982 176.870 0.075 0.000 1.072 46 L CA 1.498 56.411 54.840 0.121 0.000 0.755 46 L CB -1.371 40.748 42.059 0.099 0.000 0.889 46 L HN 0.145 nan 8.230 nan 0.000 0.432 47 P HA -0.178 nan 4.420 nan 0.000 0.218 47 P C 1.116 178.240 177.300 -0.293 0.000 1.148 47 P CA 1.481 64.436 63.100 -0.241 0.000 0.822 47 P CB -0.068 31.372 31.700 -0.433 0.000 0.784 48 Y N -2.951 117.372 120.300 0.039 0.000 2.395 48 Y HA -0.089 4.462 4.550 0.000 0.000 0.293 48 Y C 2.479 178.410 175.900 0.053 0.000 1.123 48 Y CA 0.612 58.727 58.100 0.025 0.000 1.227 48 Y CB -1.209 37.267 38.460 0.027 0.000 1.012 48 Y HN -0.034 nan 8.280 nan 0.000 0.552 49 Y N 0.384 120.737 120.300 0.088 0.000 2.163 49 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 49 Y C 2.050 177.945 175.900 -0.008 0.000 1.136 49 Y CA 1.220 59.340 58.100 0.033 0.000 1.147 49 Y CB -0.624 37.843 38.460 0.012 0.000 0.987 49 Y HN 0.042 nan 8.280 nan 0.000 0.509 50 I N 0.181 120.701 120.570 -0.083 0.000 2.208 50 I HA -0.295 3.875 4.170 0.000 0.000 0.245 50 I C 2.483 178.489 176.117 -0.185 0.000 1.097 50 I CA 1.744 62.932 61.300 -0.186 0.000 1.363 50 I CB -0.862 37.076 38.000 -0.103 0.000 1.051 50 I HN 0.402 nan 8.210 nan 0.000 0.413 51 G N -0.450 108.276 108.800 -0.122 0.000 2.679 51 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 51 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 51 G C 1.368 176.230 174.900 -0.064 0.000 1.137 51 G CA 0.519 45.569 45.100 -0.083 0.000 0.787 51 G HN 0.619 nan 8.290 nan 0.000 0.534 52 G N -1.130 107.606 108.800 -0.108 0.000 2.143 52 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 52 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 52 G C 1.012 175.905 174.900 -0.012 0.000 0.991 52 G CA 0.503 45.546 45.100 -0.095 0.000 0.689 52 G HN 0.448 nan 8.290 nan 0.000 0.522 53 V N 0.259 120.200 119.914 0.045 0.000 2.426 53 V HA 0.227 4.348 4.120 0.000 0.000 0.242 53 V C 1.750 177.891 176.094 0.078 0.000 1.036 53 V CA 1.452 63.798 62.300 0.076 0.000 1.044 53 V CB -0.029 31.878 31.823 0.141 0.000 0.688 53 V HN 0.452 nan 8.190 nan 0.000 0.462 54 I N 1.948 122.598 120.570 0.132 0.000 2.294 54 I HA 0.053 4.223 4.170 0.000 0.000 0.295 54 I C 1.680 177.902 176.117 0.175 0.000 1.098 54 I CA 0.153 61.544 61.300 0.152 0.000 1.277 54 I CB 1.122 39.250 38.000 0.214 0.000 1.434 54 I HN 0.325 nan 8.210 nan 0.000 0.498 55 T N 1.111 115.733 114.554 0.113 0.000 2.978 55 T HA 0.044 4.394 4.350 0.000 0.000 0.262 55 T C 0.729 175.523 174.700 0.158 0.000 1.063 55 T CA 0.376 62.532 62.100 0.093 0.000 1.140 55 T CB -0.085 68.811 68.868 0.047 0.000 0.886 55 T HN 0.478 nan 8.240 nan 0.000 0.470 56 E N 1.380 121.666 120.200 0.144 0.000 2.130 56 E HA 0.306 4.656 4.350 0.000 0.000 0.284 56 E C 0.986 177.642 176.600 0.094 0.000 1.018 56 E CA -0.470 55.996 56.400 0.110 0.000 0.817 56 E CB 1.265 30.995 29.700 0.051 0.000 1.078 56 E HN 0.273 nan 8.360 nan 0.000 0.396 57 R N 2.703 123.249 120.500 0.076 0.000 2.105 57 R HA -0.252 4.088 4.340 0.000 0.000 0.239 57 R C 1.866 178.031 176.300 -0.226 0.000 1.135 57 R CA 1.646 57.594 56.100 -0.253 0.000 0.967 57 R CB 0.147 30.323 30.300 -0.207 0.000 0.861 57 R HN 0.368 nan 8.270 nan 0.000 0.442 58 Q N 0.842 120.582 119.800 -0.100 0.000 2.226 58 Q HA -0.099 4.242 4.340 0.000 0.000 0.204 58 Q C 1.460 177.419 176.000 -0.068 0.000 0.975 58 Q CA 1.564 57.318 55.803 -0.082 0.000 0.866 58 Q CB 0.095 28.814 28.738 -0.033 0.000 0.915 58 Q HN 0.251 nan 8.270 nan 0.000 0.440 59 K N -0.324 120.047 120.400 -0.048 0.000 2.280 59 K HA -0.074 4.246 4.320 0.000 0.000 0.202 59 K C 1.618 178.194 176.600 -0.039 0.000 1.047 59 K CA 0.800 57.072 56.287 -0.025 0.000 0.942 59 K CB -0.080 32.423 32.500 0.004 0.000 0.739 59 K HN 0.318 nan 8.250 nan 0.000 0.457 60 L N 0.898 122.063 121.223 -0.096 0.000 2.465 60 L HA -0.043 4.297 4.340 0.000 0.000 0.224 60 L C 0.578 177.415 176.870 -0.056 0.000 1.145 60 L CA 0.382 55.166 54.840 -0.092 0.000 0.834 60 L CB -0.126 41.797 42.059 -0.226 0.000 0.944 60 L HN 0.072 nan 8.230 nan 0.000 0.451 61 L N -0.426 120.752 121.223 -0.076 0.000 2.272 61 L HA 0.172 4.512 4.340 0.000 0.000 0.284 61 L C 1.120 177.996 176.870 0.009 0.000 1.045 61 L CA -0.499 54.322 54.840 -0.032 0.000 0.842 61 L CB 1.492 43.506 42.059 -0.074 0.000 1.224 61 L HN -0.185 nan 8.230 nan 0.000 0.430 62 V N 1.846 121.778 119.914 0.030 0.000 2.379 62 V HA -0.102 4.018 4.120 0.000 0.000 0.245 62 V C 0.877 176.990 176.094 0.031 0.000 1.044 62 V CA 1.505 63.818 62.300 0.021 0.000 1.036 62 V CB -0.262 31.566 31.823 0.008 0.000 0.664 62 V HN 0.761 nan 8.190 nan 0.000 0.453 63 Q N -0.637 119.192 119.800 0.048 0.000 2.345 63 Q HA 0.385 4.725 4.340 0.000 0.000 0.275 63 Q C -0.476 175.569 176.000 0.076 0.000 1.063 63 Q CA -0.327 55.511 55.803 0.058 0.000 0.819 63 Q CB 2.616 31.395 28.738 0.068 0.000 1.356 63 Q HN 0.515 nan 8.270 nan 0.000 0.418 64 T N -2.171 112.424 114.554 0.068 0.000 2.882 64 T HA 0.220 4.571 4.350 0.000 0.000 0.287 64 T C 1.326 176.071 174.700 0.075 0.000 1.014 64 T CA -0.656 61.492 62.100 0.079 0.000 1.049 64 T CB 0.849 69.754 68.868 0.060 0.000 1.001 64 T HN 0.310 nan 8.240 nan 0.000 0.525 65 V N 1.989 121.949 119.914 0.076 0.000 2.255 65 V HA -0.158 3.962 4.120 0.000 0.000 0.247 65 V C 2.760 178.881 176.094 0.045 0.000 1.051 65 V CA 2.275 64.610 62.300 0.060 0.000 1.018 65 V CB -1.062 30.787 31.823 0.044 0.000 0.641 65 V HN 0.925 nan 8.190 nan 0.000 0.445 66 E N -0.329 119.891 120.200 0.034 0.000 2.077 66 E HA -0.109 4.241 4.350 0.000 0.000 0.193 66 E C 1.573 178.181 176.600 0.014 0.000 0.989 66 E CA 0.750 57.162 56.400 0.020 0.000 0.800 66 E CB -0.169 29.539 29.700 0.014 0.000 0.746 66 E HN 0.546 nan 8.360 nan 0.000 0.452 70 K N 2.280 122.674 120.400 -0.010 0.000 2.031 70 K HA 0.255 4.575 4.320 0.000 0.000 0.205 70 K C 2.279 178.817 176.600 -0.105 0.000 1.049 70 K CA 1.667 57.927 56.287 -0.045 0.000 0.939 70 K CB -0.433 32.038 32.500 -0.048 0.000 0.717 70 K HN 0.452 nan 8.250 nan 0.000 0.438 71 R N -1.208 119.178 120.500 -0.190 0.000 2.081 71 R HA -0.068 4.272 4.340 0.000 0.000 0.235 71 R C 0.655 176.619 176.300 -0.560 0.000 1.131 71 R CA 1.617 57.447 56.100 -0.450 0.000 0.960 71 R CB -0.087 29.802 30.300 -0.685 0.000 0.856 71 R HN 0.191 nan 8.270 nan 0.000 0.436 72 F N 0.289 120.229 119.950 -0.018 0.000 2.668 72 F HA 0.278 4.805 4.527 0.000 0.000 0.301 72 F C 0.104 175.891 175.800 -0.022 0.000 1.106 72 F CA -0.745 57.241 58.000 -0.023 0.000 1.289 72 F CB -0.055 38.929 39.000 -0.027 0.000 1.006 72 F HN 0.016 nan 8.300 nan 0.000 0.535 73 N N 1.633 120.382 118.700 0.082 0.000 2.699 73 N HA -0.207 4.533 4.740 0.000 0.000 0.256 73 N C -1.237 174.313 175.510 0.067 0.000 0.993 73 N CA 0.258 53.339 53.050 0.052 0.000 0.759 73 N CB -0.895 37.611 38.487 0.031 0.000 0.906 73 N HN 0.043 nan 8.380 nan 0.000 0.541 74 L N 0.762 122.034 121.223 0.082 0.000 2.295 74 L HA 0.353 4.693 4.340 0.000 0.000 0.285 74 L C 0.243 177.142 176.870 0.048 0.000 1.035 74 L CA -0.537 54.344 54.840 0.068 0.000 0.806 74 L CB 1.468 43.580 42.059 0.087 0.000 1.214 74 L HN 0.160 nan 8.230 nan 0.000 0.426 75 D N 4.491 124.915 120.400 0.040 0.000 2.402 75 D HA 0.218 4.858 4.640 0.000 0.000 0.235 75 D C -0.465 175.858 176.300 0.040 0.000 1.226 75 D CA 0.045 54.067 54.000 0.036 0.000 0.918 75 D CB 0.034 40.856 40.800 0.037 0.000 1.043 75 D HN 0.305 nan 8.370 nan 0.000 0.506 76 I N 4.193 124.786 120.570 0.039 0.000 2.339 76 I HA 0.327 4.497 4.170 0.000 0.000 0.290 76 I C 0.521 176.660 176.117 0.038 0.000 0.994 76 I CA -0.723 60.601 61.300 0.039 0.000 1.191 76 I CB 1.222 39.247 38.000 0.042 0.000 1.343 76 I HN 0.008 nan 8.210 nan 0.000 0.458 77 R N 6.080 126.606 120.500 0.043 0.000 2.312 77 R HA 0.425 4.765 4.340 0.000 0.000 0.310 77 R C -0.465 175.858 176.300 0.038 0.000 1.064 77 R CA -0.576 55.554 56.100 0.050 0.000 0.983 77 R CB 1.567 31.918 30.300 0.085 0.000 1.139 77 R HN 0.548 nan 8.270 nan 0.000 0.536 78 V N 0.482 120.408 119.914 0.021 0.000 3.170 78 V HA 0.374 4.494 4.120 0.000 0.000 0.309 78 V C 0.988 177.079 176.094 -0.004 0.000 1.071 78 V CA -0.889 61.412 62.300 0.002 0.000 1.063 78 V CB 0.631 32.438 31.823 -0.028 0.000 1.123 78 V HN 0.837 nan 8.190 nan 0.000 0.464 79 L N 0.140 121.350 121.223 -0.021 0.000 3.742 79 L HA -0.165 4.176 4.340 0.000 0.000 0.431 79 L C 0.223 177.101 176.870 0.014 0.000 1.220 79 L CA 0.813 55.643 54.840 -0.016 0.000 0.863 79 L CB -2.148 39.892 42.059 -0.032 0.000 1.751 79 L HN 0.896 nan 8.230 nan 0.000 0.922 80 S N -0.306 115.408 115.700 0.022 0.000 2.756 80 S HA 0.431 4.901 4.470 0.000 0.000 0.303 80 S C -0.293 174.310 174.600 0.006 0.000 1.135 80 S CA -0.725 57.495 58.200 0.033 0.000 1.066 80 S CB 2.326 65.566 63.200 0.067 0.000 1.008 80 S HN 0.311 nan 8.310 nan 0.000 0.482 81 E N 3.060 123.255 120.200 -0.009 0.000 2.133 81 E HA 0.420 4.770 4.350 0.000 0.000 0.274 81 E C -0.870 175.702 176.600 -0.046 0.000 0.930 81 E CA -0.678 55.711 56.400 -0.019 0.000 0.770 81 E CB 0.867 30.561 29.700 -0.011 0.000 1.104 81 E HN 0.377 nan 8.360 nan 0.000 0.403 82 V N 5.942 125.827 119.914 -0.048 0.000 2.479 82 V HA -0.020 4.101 4.120 0.000 0.000 0.281 82 V C 1.248 177.313 176.094 -0.048 0.000 1.031 82 V CA 0.149 62.411 62.300 -0.064 0.000 1.038 82 V CB 0.794 32.584 31.823 -0.055 0.000 0.981 82 V HN 0.737 nan 8.190 nan 0.000 0.478 83 V N 1.777 121.658 119.914 -0.054 0.000 3.565 83 V HA 0.417 4.537 4.120 0.000 0.000 0.260 83 V C 0.481 176.559 176.094 -0.026 0.000 1.231 83 V CA 0.520 62.799 62.300 -0.035 0.000 1.100 83 V CB -0.361 31.442 31.823 -0.034 0.000 0.807 83 V HN 0.815 nan 8.190 nan 0.000 0.454 84 K N 0.340 120.724 120.400 -0.028 0.000 2.580 84 K HA 0.515 4.836 4.320 0.000 0.000 0.258 84 K C -1.834 174.766 176.600 -0.000 0.000 0.936 84 K CA -0.708 55.572 56.287 -0.012 0.000 0.852 84 K CB 2.142 34.636 32.500 -0.009 0.000 1.329 84 K HN 0.240 nan 8.250 nan 0.000 0.430 85 I N 3.624 124.202 120.570 0.014 0.000 2.331 85 I HA 0.248 4.418 4.170 0.000 0.000 0.292 85 I C -0.251 175.908 176.117 0.070 0.000 0.998 85 I CA -0.916 60.414 61.300 0.050 0.000 1.267 85 I CB 1.296 39.316 38.000 0.033 0.000 1.386 85 I HN 0.426 nan 8.210 nan 0.000 0.476 86 N N 7.309 126.072 118.700 0.105 0.000 3.091 86 N HA 0.075 4.815 4.740 0.000 0.000 0.255 86 N C 0.851 176.419 175.510 0.097 0.000 1.204 86 N CA -0.328 52.767 53.050 0.075 0.000 0.990 86 N CB 0.949 39.463 38.487 0.045 0.000 1.260 86 N HN 0.659 nan 8.380 nan 0.000 0.502 87 K N 0.524 120.988 120.400 0.106 0.000 2.283 87 K HA -0.050 4.270 4.320 0.000 0.000 0.202 87 K C 0.663 177.303 176.600 0.067 0.000 1.048 87 K CA 1.007 57.377 56.287 0.138 0.000 0.948 87 K CB 0.256 32.829 32.500 0.122 0.000 0.742 87 K HN 0.095 nan 8.250 nan 0.000 0.458 88 E N 1.345 121.565 120.200 0.032 0.000 2.152 88 E HA -0.147 4.203 4.350 0.000 0.000 0.192 88 E C 1.321 177.907 176.600 -0.024 0.000 0.983 88 E CA 1.098 57.502 56.400 0.008 0.000 0.818 88 E CB -0.007 29.697 29.700 0.007 0.000 0.758 88 E HN 0.444 nan 8.360 nan 0.000 0.467 89 E N 0.673 120.852 120.200 -0.035 0.000 2.474 89 E HA 0.060 4.410 4.350 0.000 0.000 0.194 89 E C -0.322 176.182 176.600 -0.160 0.000 1.041 89 E CA 0.027 56.385 56.400 -0.070 0.000 0.874 89 E CB 0.004 29.679 29.700 -0.041 0.000 0.914 89 E HN 0.071 nan 8.360 nan 0.000 0.498 90 K N 0.716 120.980 120.400 -0.227 0.000 3.148 90 K HA -0.175 4.145 4.320 0.000 0.000 0.267 90 K C -0.553 175.652 176.600 -0.659 0.000 0.996 90 K CA 0.994 56.877 56.287 -0.674 0.000 0.737 90 K CB -2.327 29.742 32.500 -0.719 0.000 1.308 90 K HN 0.342 nan 8.250 nan 0.000 0.470 91 T N -2.102 112.355 114.554 -0.162 0.000 2.906 91 T HA 0.795 5.145 4.350 0.000 0.000 0.295 91 T C 0.072 174.903 174.700 0.218 0.000 1.075 91 T CA -1.155 60.968 62.100 0.038 0.000 1.005 91 T CB 2.190 71.061 68.868 0.006 0.000 1.136 91 T HN 0.318 nan 8.240 nan 0.000 0.498 92 I N -1.115 119.564 120.570 0.182 0.000 2.740 92 I HA 0.730 4.900 4.170 0.000 0.000 0.303 92 I C -0.719 175.384 176.117 -0.024 0.000 1.044 92 I CA -0.981 60.368 61.300 0.082 0.000 1.064 92 I CB 2.416 40.445 38.000 0.049 0.000 1.249 92 I HN 0.539 nan 8.210 nan 0.000 0.433 93 T N 6.017 120.536 114.554 -0.058 0.000 2.767 93 T HA 0.607 4.957 4.350 0.000 0.000 0.284 93 T C -0.136 174.448 174.700 -0.194 0.000 0.973 93 T CA -0.169 61.857 62.100 -0.123 0.000 0.996 93 T CB 0.744 69.571 68.868 -0.068 0.000 0.927 93 T HN 0.364 nan 8.240 nan 0.000 0.456 94 I N 3.017 123.357 120.570 -0.383 0.000 2.441 94 I HA 0.453 4.624 4.170 0.000 0.000 0.295 94 I C 0.144 176.077 176.117 -0.306 0.000 0.994 94 I CA -0.882 60.167 61.300 -0.418 0.000 1.144 94 I CB 1.847 39.425 38.000 -0.704 0.000 1.314 94 I HN 0.305 nan 8.210 nan 0.000 0.445 95 K N 5.735 126.059 120.400 -0.126 0.000 2.274 95 K HA 0.242 4.563 4.320 0.000 0.000 0.262 95 K C -0.438 176.175 176.600 0.022 0.000 0.961 95 K CA -0.674 55.595 56.287 -0.030 0.000 0.833 95 K CB 1.137 33.624 32.500 -0.020 0.000 1.102 95 K HN 0.550 nan 8.250 nan 0.000 0.436 96 N N 3.926 122.673 118.700 0.078 0.000 2.434 96 N HA -0.041 4.699 4.740 0.000 0.000 0.268 96 N C 0.840 176.372 175.510 0.037 0.000 1.256 96 N CA 0.185 53.281 53.050 0.076 0.000 0.914 96 N CB 1.068 39.609 38.487 0.089 0.000 1.088 96 N HN 0.387 nan 8.380 nan 0.000 0.478 97 V N 3.593 123.520 119.914 0.023 0.000 2.626 97 V HA -0.182 3.938 4.120 0.000 0.000 0.252 97 V C 1.999 178.097 176.094 0.006 0.000 1.067 97 V CA 1.741 64.046 62.300 0.009 0.000 1.081 97 V CB -0.460 31.363 31.823 0.000 0.000 0.686 97 V HN 0.703 nan 8.190 nan 0.000 0.468 98 T N -0.370 114.188 114.554 0.007 0.000 2.851 98 T HA -0.111 4.239 4.350 0.000 0.000 0.262 98 T C 1.807 176.512 174.700 0.008 0.000 1.043 98 T CA 1.878 63.980 62.100 0.003 0.000 1.140 98 T CB -0.207 68.660 68.868 -0.001 0.000 0.872 98 T HN 0.711 nan 8.240 nan 0.000 0.446 99 T N -1.496 113.067 114.554 0.016 0.000 2.985 99 T HA 0.194 4.544 4.350 0.000 0.000 0.254 99 T C 0.889 175.601 174.700 0.020 0.000 1.021 99 T CA -0.071 62.039 62.100 0.017 0.000 0.957 99 T CB 0.037 68.916 68.868 0.020 0.000 1.047 99 T HN 0.225 nan 8.240 nan 0.000 0.511 100 N N 1.886 120.600 118.700 0.023 0.000 2.900 100 N HA -0.148 4.592 4.740 0.000 0.000 0.240 100 N C -0.060 175.468 175.510 0.031 0.000 0.953 100 N CA 1.443 54.507 53.050 0.022 0.000 0.950 100 N CB -1.226 37.270 38.487 0.015 0.000 1.102 100 N HN 0.960 nan 8.380 nan 0.000 0.593 101 E N 1.100 121.327 120.200 0.044 0.000 2.373 101 E HA 0.333 4.684 4.350 0.000 0.000 0.267 101 E C 0.299 176.956 176.600 0.095 0.000 1.032 101 E CA -0.071 56.367 56.400 0.063 0.000 0.889 101 E CB 0.796 30.535 29.700 0.064 0.000 0.984 101 E HN 0.263 nan 8.360 nan 0.000 0.425 102 T N 0.598 115.207 114.554 0.092 0.000 2.932 102 T HA 0.589 4.939 4.350 0.000 0.000 0.289 102 T C -0.704 174.103 174.700 0.178 0.000 1.039 102 T CA -0.806 61.341 62.100 0.078 0.000 1.024 102 T CB 0.824 69.697 68.868 0.008 0.000 1.090 102 T HN 0.641 nan 8.240 nan 0.000 0.496 103 Y N -0.770 119.537 120.300 0.012 0.000 2.625 103 Y HA 0.748 5.298 4.550 0.000 0.000 0.338 103 Y C -1.178 174.733 175.900 0.019 0.000 1.123 103 Y CA -1.465 56.642 58.100 0.013 0.000 1.046 103 Y CB 0.935 39.401 38.460 0.011 0.000 1.299 103 Y HN 0.530 nan 8.280 nan 0.000 0.464 104 N N 1.288 120.056 118.700 0.115 0.000 2.456 104 N HA 0.412 5.152 4.740 0.000 0.000 0.296 104 N C -1.442 174.146 175.510 0.129 0.000 1.102 104 N CA -0.645 52.424 53.050 0.032 0.000 0.924 104 N CB 1.825 40.337 38.487 0.040 0.000 1.186 104 N HN 0.749 nan 8.380 nan 0.000 0.492 105 E N 0.233 120.473 120.200 0.068 0.000 2.260 105 E HA 0.617 4.967 4.350 0.000 0.000 0.266 105 E C -1.338 175.328 176.600 0.112 0.000 0.887 105 E CA -0.715 55.761 56.400 0.126 0.000 0.777 105 E CB 1.352 31.134 29.700 0.137 0.000 1.205 105 E HN 0.621 nan 8.360 nan 0.000 0.414 106 A N 3.580 126.447 122.820 0.079 0.000 2.351 106 A HA 0.576 4.896 4.320 0.000 0.000 0.257 106 A C -1.020 176.615 177.584 0.085 0.000 1.087 106 A CA -0.218 51.826 52.037 0.012 0.000 0.798 106 A CB 0.051 19.029 19.000 -0.037 0.000 1.033 106 A HN 0.650 nan 8.150 nan 0.000 0.488 107 Y N -1.312 118.994 120.300 0.011 0.000 2.545 107 Y HA 0.646 5.196 4.550 0.000 0.000 0.348 107 Y C -0.210 175.687 175.900 -0.006 0.000 1.002 107 Y CA -1.204 56.905 58.100 0.014 0.000 1.039 107 Y CB 1.287 39.763 38.460 0.028 0.000 1.271 107 Y HN 0.492 nan 8.280 nan 0.000 0.467 108 D N 1.275 121.770 120.400 0.157 0.000 2.269 108 D HA 0.116 4.756 4.640 0.000 0.000 0.220 108 D C -0.268 176.192 176.300 0.267 0.000 0.962 108 D CA 1.156 55.200 54.000 0.073 0.000 0.884 108 D CB 0.695 41.525 40.800 0.050 0.000 1.023 108 D HN 0.313 nan 8.370 nan 0.000 0.484 109 V N 1.410 121.535 119.914 0.351 0.000 2.709 109 V HA 0.383 4.504 4.120 0.000 0.000 0.308 109 V C -0.883 175.312 176.094 0.168 0.000 1.062 109 V CA -0.947 61.559 62.300 0.343 0.000 0.901 109 V CB 2.734 34.699 31.823 0.238 0.000 1.003 109 V HN -0.056 nan 8.190 nan 0.000 0.425 110 L N 5.791 126.999 121.223 -0.026 0.000 2.362 110 L HA 0.734 5.074 4.340 0.000 0.000 0.275 110 L C -0.914 175.912 176.870 -0.073 0.000 0.998 110 L CA -0.011 54.640 54.840 -0.315 0.000 0.820 110 L CB 1.537 43.010 42.059 -0.977 0.000 1.270 110 L HN 0.581 nan 8.230 nan 0.000 0.415 111 I N 6.132 126.658 120.570 -0.072 0.000 2.447 111 I HA 0.361 4.531 4.170 0.000 0.000 0.287 111 I C -1.002 175.080 176.117 -0.059 0.000 1.023 111 I CA -0.528 60.759 61.300 -0.022 0.000 1.083 111 I CB 1.712 39.686 38.000 -0.043 0.000 1.245 111 I HN 0.430 nan 8.210 nan 0.000 0.434 112 L N 5.331 126.527 121.223 -0.045 0.000 2.265 112 L HA 0.409 4.749 4.340 0.000 0.000 0.289 112 L C 0.368 177.202 176.870 -0.060 0.000 1.033 112 L CA -0.127 54.680 54.840 -0.055 0.000 0.814 112 L CB 1.519 43.550 42.059 -0.046 0.000 1.203 112 L HN 0.550 nan 8.230 nan 0.000 0.423 113 S N 4.030 119.689 115.700 -0.068 0.000 2.204 113 S HA 0.346 4.817 4.470 0.000 0.000 0.178 113 S C -1.575 172.992 174.600 -0.056 0.000 1.493 113 S CA -0.886 57.267 58.200 -0.078 0.000 1.266 113 S CB 0.421 63.556 63.200 -0.109 0.000 1.232 113 S HN 0.473 nan 8.310 nan 0.000 0.406 114 P HA 0.273 nan 4.420 nan 0.000 0.249 114 P C 1.049 178.342 177.300 -0.011 0.000 1.229 114 P CA 0.669 63.756 63.100 -0.021 0.000 0.788 114 P CB -0.175 31.515 31.700 -0.017 0.000 1.072 115 G N 0.532 109.320 108.800 -0.021 0.000 2.553 115 G HA2 0.063 4.024 3.960 0.000 0.000 0.242 115 G HA3 0.063 4.024 3.960 0.000 0.000 0.242 115 G C -0.545 174.357 174.900 0.002 0.000 1.277 115 G CA -0.265 44.828 45.100 -0.012 0.000 0.910 115 G HN 0.588 nan 8.290 nan 0.000 0.576 116 A N -0.475 122.353 122.820 0.014 0.000 2.515 116 A HA 0.908 5.228 4.320 0.000 0.000 0.296 116 A C -0.175 177.428 177.584 0.032 0.000 1.094 116 A CA 0.452 52.502 52.037 0.020 0.000 0.718 116 A CB 1.647 20.659 19.000 0.020 0.000 1.307 116 A HN 1.581 nan 8.150 nan 0.000 0.408 117 K N 0.473 120.892 120.400 0.031 0.000 2.328 117 K HA 0.750 5.071 4.320 0.000 0.000 0.246 117 K C -3.128 173.492 176.600 0.034 0.000 0.955 117 K CA -2.049 54.260 56.287 0.036 0.000 0.817 117 K CB 1.637 34.155 32.500 0.031 0.000 1.208 117 K HN 0.261 nan 8.250 nan 0.000 0.432 118 P HA 0.061 nan 4.420 nan 0.000 0.269 118 P C -0.612 176.705 177.300 0.028 0.000 1.209 118 P CA -0.069 63.053 63.100 0.036 0.000 0.776 118 P CB 0.359 32.083 31.700 0.040 0.000 0.876 119 I N 2.166 122.753 120.570 0.027 0.000 2.471 119 I HA 0.091 4.261 4.170 0.000 0.000 0.286 119 I C -0.013 176.115 176.117 0.018 0.000 1.079 119 I CA -0.223 61.090 61.300 0.022 0.000 1.398 119 I CB 0.565 38.579 38.000 0.023 0.000 1.403 119 I HN -0.017 nan 8.210 nan 0.000 0.530 120 V N 8.363 128.285 119.914 0.012 0.000 2.334 120 V HA 0.341 4.461 4.120 0.000 0.000 0.281 120 V C -1.698 174.398 176.094 0.004 0.000 1.016 120 V CA -1.350 60.953 62.300 0.006 0.000 0.832 120 V CB 0.969 32.792 31.823 0.001 0.000 0.999 120 V HN 0.661 nan 8.190 nan 0.000 0.439 121 P HA 0.319 nan 4.420 nan 0.000 0.276 121 P C -0.277 177.022 177.300 -0.002 0.000 1.244 121 P CA -0.500 62.602 63.100 0.003 0.000 0.801 121 P CB 1.008 32.711 31.700 0.006 0.000 1.006 122 S N 1.110 116.810 115.700 -0.001 0.000 3.072 122 S HA 0.273 4.743 4.470 0.000 0.000 0.306 122 S C 0.469 175.066 174.600 -0.005 0.000 1.207 122 S CA -0.306 57.892 58.200 -0.004 0.000 1.008 122 S CB -1.221 61.978 63.200 -0.002 0.000 1.390 122 S HN 0.246 nan 8.310 nan 0.000 0.523 123 I N 4.412 124.977 120.570 -0.009 0.000 2.321 123 I HA 0.292 4.462 4.170 0.000 0.000 0.291 123 I C -2.270 173.839 176.117 -0.013 0.000 0.998 123 I CA -2.726 58.568 61.300 -0.010 0.000 1.227 123 I CB 1.228 39.220 38.000 -0.013 0.000 1.368 123 I HN 0.184 nan 8.210 nan 0.000 0.466 124 P HA 0.014 nan 4.420 nan 0.000 0.261 124 P C 0.807 178.098 177.300 -0.015 0.000 1.183 124 P CA 0.757 63.851 63.100 -0.011 0.000 0.761 124 P CB 0.447 32.142 31.700 -0.008 0.000 0.785 125 G N 3.192 111.982 108.800 -0.018 0.000 2.157 125 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 125 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 125 G C 0.796 175.677 174.900 -0.031 0.000 0.979 125 G CA 0.111 45.198 45.100 -0.022 0.000 0.650 125 G HN 0.563 nan 8.290 nan 0.000 0.529 126 I N 0.085 120.635 120.570 -0.032 0.000 2.546 126 I HA 0.024 4.194 4.170 0.000 0.000 0.255 126 I C 2.271 178.357 176.117 -0.053 0.000 1.163 126 I CA 1.724 62.997 61.300 -0.045 0.000 1.457 126 I CB 0.124 38.102 38.000 -0.038 0.000 1.092 126 I HN 0.256 nan 8.210 nan 0.000 0.434 127 E N 0.650 120.826 120.200 -0.041 0.000 2.347 127 E HA -0.174 4.176 4.350 0.000 0.000 0.196 127 E C 1.471 178.045 176.600 -0.044 0.000 1.008 127 E CA 0.767 57.143 56.400 -0.040 0.000 0.852 127 E CB 0.065 29.749 29.700 -0.027 0.000 0.783 127 E HN 0.540 nan 8.360 nan 0.000 0.505 128 E N -0.169 120.005 120.200 -0.043 0.000 2.472 128 E HA 0.203 4.553 4.350 0.000 0.000 0.196 128 E C 0.019 176.585 176.600 -0.057 0.000 1.033 128 E CA 0.046 56.421 56.400 -0.041 0.000 0.886 128 E CB 0.713 30.397 29.700 -0.028 0.000 0.944 128 E HN 0.069 nan 8.360 nan 0.000 0.492 129 A N 1.930 124.702 122.820 -0.080 0.000 2.915 129 A HA 0.059 4.380 4.320 0.000 0.000 0.292 129 A C 0.817 178.294 177.584 -0.178 0.000 1.632 129 A CA -0.172 51.797 52.037 -0.113 0.000 1.337 129 A CB -0.235 18.694 19.000 -0.118 0.000 1.111 129 A HN 0.094 nan 8.150 nan 0.000 0.569 130 K N 1.454 121.770 120.400 -0.140 0.000 2.218 130 K HA -0.164 4.157 4.320 0.000 0.000 0.205 130 K C 1.229 177.624 176.600 -0.342 0.000 1.046 130 K CA 1.611 57.803 56.287 -0.158 0.000 0.933 130 K CB -0.030 32.449 32.500 -0.035 0.000 0.728 130 K HN 0.632 nan 8.250 nan 0.000 0.454 131 A N 1.316 123.890 122.820 -0.409 0.000 2.610 131 A HA 0.156 4.476 4.320 0.000 0.000 0.286 131 A C -0.104 177.008 177.584 -0.786 0.000 1.306 131 A CA -0.432 51.168 52.037 -0.728 0.000 0.942 131 A CB 0.224 18.893 19.000 -0.550 0.000 1.112 131 A HN 0.096 nan 8.150 nan 0.000 0.527 132 L N 0.720 121.476 121.223 -0.778 0.000 2.264 132 L HA 0.702 5.042 4.340 0.000 0.000 0.289 132 L C -1.675 174.738 176.870 -0.762 0.000 1.044 132 L CA -0.173 54.345 54.840 -0.537 0.000 0.807 132 L CB 0.212 42.098 42.059 -0.289 0.000 1.192 132 L HN 0.260 nan 8.230 nan 0.000 0.425 133 F N 2.131 122.025 119.950 -0.093 0.000 2.551 133 F HA 0.581 5.108 4.527 0.000 0.000 0.316 133 F C 0.640 176.417 175.800 -0.038 0.000 1.089 133 F CA -0.625 57.336 58.000 -0.065 0.000 0.915 133 F CB 2.299 41.256 39.000 -0.071 0.000 1.186 133 F HN 0.520 nan 8.300 nan 0.000 0.456 134 T N 0.072 114.722 114.554 0.161 0.000 2.950 134 T HA 0.758 5.109 4.350 0.000 0.000 0.288 134 T C -1.384 173.381 174.700 0.107 0.000 1.035 134 T CA -0.816 61.346 62.100 0.104 0.000 1.028 134 T CB 1.980 70.886 68.868 0.065 0.000 1.109 134 T HN 0.490 nan 8.240 nan 0.000 0.514 135 L N 1.196 122.464 121.223 0.076 0.000 2.342 135 L HA 0.639 4.979 4.340 0.000 0.000 0.276 135 L C 0.583 177.498 176.870 0.074 0.000 0.997 135 L CA -0.314 54.565 54.840 0.064 0.000 0.838 135 L CB 1.372 43.456 42.059 0.042 0.000 1.224 135 L HN 0.916 nan 8.230 nan 0.000 0.416 136 R N 2.312 122.863 120.500 0.084 0.000 2.840 136 R HA 0.261 4.601 4.340 0.000 0.000 0.173 136 R C -0.283 176.127 176.300 0.183 0.000 0.791 136 R CA 0.290 56.465 56.100 0.124 0.000 1.069 136 R CB 0.531 30.898 30.300 0.112 0.000 1.537 136 R HN 0.777 nan 8.270 nan 0.000 0.609 137 N N -1.207 117.534 118.700 0.068 0.000 2.890 137 N HA 0.126 4.866 4.740 0.000 0.000 0.317 137 N C 0.792 176.129 175.510 -0.288 0.000 1.355 137 N CA -0.550 52.416 53.050 -0.140 0.000 0.803 137 N CB 0.474 38.894 38.487 -0.112 0.000 1.465 137 N HN -0.192 nan 8.380 nan 0.000 0.591 138 V N -0.044 119.525 119.914 -0.574 0.000 2.307 138 V HA -0.059 4.061 4.120 0.000 0.000 0.245 138 V C -0.970 175.027 176.094 -0.161 0.000 1.045 138 V CA 1.868 63.921 62.300 -0.410 0.000 1.024 138 V CB -1.639 29.814 31.823 -0.617 0.000 0.651 138 V HN 0.609 nan 8.190 nan 0.000 0.449 139 P HA -0.151 nan 4.420 nan 0.000 0.216 139 P C 1.152 178.455 177.300 0.005 0.000 1.153 139 P CA 1.617 64.714 63.100 -0.004 0.000 0.858 139 P CB -0.088 31.622 31.700 0.015 0.000 0.789 140 D N -1.267 119.134 120.400 0.001 0.000 2.116 140 D HA -0.129 4.511 4.640 0.000 0.000 0.193 140 D C 1.852 178.148 176.300 -0.006 0.000 0.998 140 D CA 1.552 55.571 54.000 0.032 0.000 0.836 140 D CB -1.038 39.786 40.800 0.040 0.000 0.951 140 D HN 0.180 nan 8.370 nan 0.000 0.449 141 T N 1.239 115.780 114.554 -0.022 0.000 2.708 141 T HA -0.122 4.228 4.350 0.000 0.000 0.266 141 T C 1.360 176.076 174.700 0.027 0.000 1.037 141 T CA 1.212 63.313 62.100 0.001 0.000 1.146 141 T CB -0.248 68.624 68.868 0.008 0.000 0.865 141 T HN 0.086 nan 8.240 nan 0.000 0.435 142 D N 0.915 121.327 120.400 0.020 0.000 2.123 142 D HA -0.051 4.589 4.640 0.000 0.000 0.196 142 D C 2.381 178.690 176.300 0.015 0.000 0.992 142 D CA 0.952 54.979 54.000 0.045 0.000 0.833 142 D CB -0.234 40.585 40.800 0.031 0.000 0.954 142 D HN 0.290 nan 8.370 nan 0.000 0.455 143 R N 0.115 120.616 120.500 0.002 0.000 2.073 143 R HA -0.050 4.290 4.340 0.000 0.000 0.234 143 R C 2.601 178.778 176.300 -0.206 0.000 1.134 143 R CA 0.725 56.831 56.100 0.011 0.000 0.952 143 R CB -0.269 30.109 30.300 0.130 0.000 0.850 143 R HN 0.211 nan 8.270 nan 0.000 0.433 144 I N 0.763 121.073 120.570 -0.435 0.000 2.127 144 I HA -0.340 3.831 4.170 0.000 0.000 0.241 144 I C 2.628 178.562 176.117 -0.305 0.000 1.075 144 I CA 1.419 62.292 61.300 -0.712 0.000 1.334 144 I CB -0.322 37.369 38.000 -0.514 0.000 1.040 144 I HN 0.170 nan 8.210 nan 0.000 0.405 145 K N 1.146 121.454 120.400 -0.153 0.000 2.097 145 K HA -0.195 4.125 4.320 0.000 0.000 0.206 145 K C 2.189 178.754 176.600 -0.058 0.000 1.049 145 K CA 1.482 57.710 56.287 -0.099 0.000 0.933 145 K CB -0.091 32.368 32.500 -0.070 0.000 0.717 145 K HN 0.321 nan 8.250 nan 0.000 0.442 146 A N 0.359 123.164 122.820 -0.025 0.000 1.902 146 A HA -0.203 4.118 4.320 0.000 0.000 0.217 146 A C 2.031 179.623 177.584 0.014 0.000 1.181 146 A CA 1.380 53.420 52.037 0.005 0.000 0.623 146 A CB -0.865 18.158 19.000 0.039 0.000 0.818 146 A HN 0.563 nan 8.150 nan 0.000 0.443 147 Y N 0.547 120.804 120.300 -0.073 0.000 2.128 147 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 147 Y C 2.024 177.914 175.900 -0.018 0.000 1.154 147 Y CA 1.917 60.014 58.100 -0.004 0.000 1.149 147 Y CB -0.258 38.224 38.460 0.036 0.000 0.976 147 Y HN 0.280 nan 8.280 nan 0.000 0.505 148 I N 0.058 120.645 120.570 0.029 0.000 2.163 148 I HA -0.347 3.823 4.170 0.000 0.000 0.243 148 I C 1.998 178.054 176.117 -0.102 0.000 1.085 148 I CA 1.702 62.988 61.300 -0.023 0.000 1.347 148 I CB -0.505 37.485 38.000 -0.017 0.000 1.044 148 I HN 0.232 nan 8.210 nan 0.000 0.408 149 D N 0.694 121.041 120.400 -0.089 0.000 2.104 149 D HA -0.193 4.447 4.640 0.000 0.000 0.194 149 D C 2.154 178.392 176.300 -0.104 0.000 0.994 149 D CA 1.399 55.350 54.000 -0.082 0.000 0.830 149 D CB -0.249 40.516 40.800 -0.058 0.000 0.959 149 D HN 0.339 nan 8.370 nan 0.000 0.452 150 E N -0.115 120.003 120.200 -0.137 0.000 2.107 150 E HA -0.056 4.294 4.350 0.000 0.000 0.191 150 E C 1.589 178.065 176.600 -0.207 0.000 0.982 150 E CA 0.908 57.220 56.400 -0.147 0.000 0.809 150 E CB 0.255 29.881 29.700 -0.124 0.000 0.756 150 E HN 0.050 nan 8.360 nan 0.000 0.459 151 K N 0.046 120.229 120.400 -0.362 0.000 2.355 151 K HA 0.158 4.479 4.320 0.000 0.000 0.198 151 K C -0.317 176.159 176.600 -0.208 0.000 1.039 151 K CA -0.029 56.039 56.287 -0.366 0.000 1.075 151 K CB 0.619 32.677 32.500 -0.737 0.000 0.870 151 K HN -0.044 nan 8.250 nan 0.000 0.540 152 K N 2.603 122.907 120.400 -0.161 0.000 4.075 152 K HA -0.131 4.189 4.320 0.000 0.000 0.278 152 K C -2.418 174.171 176.600 -0.018 0.000 0.862 152 K CA 0.041 56.286 56.287 -0.070 0.000 0.762 152 K CB -1.124 31.346 32.500 -0.049 0.000 1.660 152 K HN 0.225 nan 8.250 nan 0.000 0.437 153 P HA -0.043 nan 4.420 nan 0.000 0.267 153 P C 0.149 177.501 177.300 0.088 0.000 1.209 153 P CA 0.096 63.267 63.100 0.117 0.000 0.763 153 P CB 1.097 32.937 31.700 0.233 0.000 0.816 154 R N 2.330 122.889 120.500 0.098 0.000 2.127 154 R HA -0.031 4.309 4.340 0.000 0.000 0.217 154 R C 0.622 177.005 176.300 0.137 0.000 1.074 154 R CA 0.741 56.897 56.100 0.093 0.000 0.991 154 R CB 0.168 30.519 30.300 0.084 0.000 0.895 154 R HN 0.633 nan 8.270 nan 0.000 0.450 155 H N -0.807 118.292 119.070 0.049 0.000 2.865 155 H HA 0.521 5.077 4.556 0.000 0.000 0.362 155 H C -1.984 173.376 175.328 0.053 0.000 1.114 155 H CA -0.406 55.667 56.048 0.041 0.000 1.208 155 H CB 2.146 31.925 29.762 0.028 0.000 1.727 155 H HN 0.197 nan 8.280 nan 0.000 0.534 156 A N 3.183 125.768 122.820 -0.390 0.000 2.386 156 A HA 0.563 4.883 4.320 0.000 0.000 0.311 156 A C -0.732 176.697 177.584 -0.259 0.000 1.068 156 A CA -0.683 51.252 52.037 -0.170 0.000 0.743 156 A CB 1.386 20.330 19.000 -0.093 0.000 1.258 156 A HN 0.624 nan 8.150 nan 0.000 0.429 157 T N 1.699 116.241 114.554 -0.020 0.000 2.770 157 T HA 0.509 4.860 4.350 0.000 0.000 0.283 157 T C -0.469 174.228 174.700 -0.005 0.000 0.988 157 T CA -0.281 61.829 62.100 0.018 0.000 0.957 157 T CB 1.036 69.959 68.868 0.092 0.000 0.930 157 T HN 0.450 nan 8.240 nan 0.000 0.443 158 V N 5.164 125.065 119.914 -0.022 0.000 2.370 158 V HA 0.438 4.558 4.120 0.000 0.000 0.279 158 V C 0.024 176.112 176.094 -0.009 0.000 1.029 158 V CA -0.794 61.497 62.300 -0.014 0.000 0.870 158 V CB 1.086 32.895 31.823 -0.024 0.000 0.984 158 V HN 0.811 nan 8.190 nan 0.000 0.451 159 I N 4.685 125.256 120.570 0.003 0.000 2.307 159 I HA 0.697 4.867 4.170 0.000 0.000 0.289 159 I C 0.702 176.831 176.117 0.019 0.000 1.021 159 I CA -0.004 61.300 61.300 0.007 0.000 1.224 159 I CB 1.159 39.163 38.000 0.007 0.000 1.376 159 I HN 0.879 nan 8.210 nan 0.000 0.470 160 G N 3.664 112.480 108.800 0.026 0.000 3.444 160 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 160 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 160 G C -0.006 174.930 174.900 0.060 0.000 1.145 160 G CA -0.509 44.621 45.100 0.050 0.000 0.973 160 G HN 0.966 nan 8.290 nan 0.000 0.525 161 G N 0.864 109.719 108.800 0.093 0.000 3.959 161 G HA2 0.670 4.631 3.960 0.000 0.000 0.298 161 G HA3 0.670 4.631 3.960 0.000 0.000 0.298 161 G C 0.884 175.876 174.900 0.153 0.000 1.211 161 G CA 0.890 46.059 45.100 0.116 0.000 1.001 161 G HN 1.264 nan 8.290 nan 0.000 0.561 162 G N -0.685 108.204 108.800 0.149 0.000 2.563 162 G HA2 0.401 4.361 3.960 0.000 0.000 0.283 162 G HA3 0.401 4.361 3.960 0.000 0.000 0.283 162 G C 0.731 175.780 174.900 0.248 0.000 1.309 162 G CA -0.826 44.406 45.100 0.219 0.000 1.022 162 G HN 0.143 nan 8.290 nan 0.000 0.501 163 F N -0.932 119.043 119.950 0.040 0.000 2.115 163 F HA -0.165 4.362 4.527 0.000 0.000 0.300 163 F C 2.563 178.368 175.800 0.009 0.000 1.092 163 F CA 1.056 59.074 58.000 0.029 0.000 1.245 163 F CB -0.050 38.969 39.000 0.032 0.000 0.995 163 F HN 0.186 nan 8.300 nan 0.000 0.481 164 I N -0.728 119.950 120.570 0.179 0.000 2.333 164 I HA -0.163 4.007 4.170 0.000 0.000 0.246 164 I C 2.769 178.899 176.117 0.020 0.000 1.106 164 I CA 1.251 62.598 61.300 0.077 0.000 1.411 164 I CB -0.982 37.063 38.000 0.076 0.000 1.082 164 I HN 0.130 nan 8.210 nan 0.000 0.420 165 G N 0.433 109.257 108.800 0.040 0.000 2.446 165 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 165 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 165 G C 1.705 176.593 174.900 -0.021 0.000 1.168 165 G CA 1.054 46.162 45.100 0.014 0.000 0.771 165 G HN 0.243 nan 8.290 nan 0.000 0.551 166 V N 0.774 120.676 119.914 -0.020 0.000 2.343 166 V HA -0.061 4.059 4.120 0.000 0.000 0.247 166 V C 1.713 177.713 176.094 -0.157 0.000 1.051 166 V CA 1.174 63.434 62.300 -0.067 0.000 1.036 166 V CB -0.428 31.348 31.823 -0.080 0.000 0.654 166 V HN 0.459 nan 8.190 nan 0.000 0.451 170 E N 1.222 121.207 120.200 -0.359 0.000 2.058 170 E HA -0.243 4.107 4.350 0.000 0.000 0.194 170 E C 1.683 178.113 176.600 -0.283 0.000 0.997 170 E CA 1.971 57.978 56.400 -0.655 0.000 0.801 170 E CB -0.049 29.110 29.700 -0.902 0.000 0.746 170 E HN 0.650 nan 8.360 nan 0.000 0.450 171 N N 0.267 118.822 118.700 -0.241 0.000 2.331 171 N HA -0.093 4.647 4.740 0.000 0.000 0.180 171 N C 2.044 177.497 175.510 -0.095 0.000 1.019 171 N CA 0.684 53.638 53.050 -0.161 0.000 0.881 171 N CB 0.028 38.383 38.487 -0.220 0.000 0.972 171 N HN 0.260 nan 8.380 nan 0.000 0.435 172 L N 0.639 121.810 121.223 -0.087 0.000 2.068 172 L HA -0.023 4.317 4.340 0.000 0.000 0.204 172 L C 2.597 179.460 176.870 -0.012 0.000 1.076 172 L CA 0.652 55.461 54.840 -0.053 0.000 0.753 172 L CB -0.272 41.752 42.059 -0.059 0.000 0.910 172 L HN 0.015 nan 8.230 nan 0.000 0.439 173 R N 0.438 120.956 120.500 0.029 0.000 2.096 173 R HA -0.156 4.184 4.340 0.000 0.000 0.240 173 R C 1.977 178.340 176.300 0.105 0.000 1.139 173 R CA 1.300 57.463 56.100 0.105 0.000 0.952 173 R CB -0.406 30.066 30.300 0.286 0.000 0.854 173 R HN 0.379 nan 8.270 nan 0.000 0.436 174 E N 0.123 120.384 120.200 0.101 0.000 2.478 174 E HA -0.098 4.252 4.350 0.000 0.000 0.198 174 E C 1.605 178.228 176.600 0.038 0.000 1.046 174 E CA 0.399 56.851 56.400 0.088 0.000 0.870 174 E CB -0.073 29.677 29.700 0.083 0.000 0.818 174 E HN 0.289 nan 8.360 nan 0.000 0.527 175 R N -0.288 120.220 120.500 0.013 0.000 2.313 175 R HA 0.055 4.395 4.340 0.000 0.000 0.199 175 R C 1.013 177.315 176.300 0.004 0.000 0.958 175 R CA 0.565 56.662 56.100 -0.005 0.000 1.047 175 R CB 0.263 30.547 30.300 -0.027 0.000 0.955 175 R HN 0.197 nan 8.270 nan 0.000 0.481 176 G N 1.454 110.265 108.800 0.019 0.000 2.143 176 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 176 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 176 G C 0.155 175.064 174.900 0.016 0.000 0.981 176 G CA -0.224 44.887 45.100 0.019 0.000 0.665 176 G HN 0.237 nan 8.290 nan 0.000 0.528 177 I N 1.425 122.001 120.570 0.010 0.000 2.395 177 I HA 0.275 4.445 4.170 0.000 0.000 0.289 177 I C 0.456 176.563 176.117 -0.017 0.000 1.023 177 I CA -0.868 60.432 61.300 -0.000 0.000 1.350 177 I CB 0.874 38.866 38.000 -0.012 0.000 1.409 177 I HN -0.023 nan 8.210 nan 0.000 0.507 178 E N 5.513 125.705 120.200 -0.013 0.000 2.384 178 E HA 0.226 4.576 4.350 0.000 0.000 0.266 178 E C -0.678 175.776 176.600 -0.242 0.000 1.012 178 E CA -0.040 56.342 56.400 -0.030 0.000 0.901 178 E CB 1.440 31.208 29.700 0.113 0.000 0.967 178 E HN 0.224 nan 8.360 nan 0.000 0.435 179 V N 2.826 122.623 119.914 -0.196 0.000 2.638 179 V HA 0.285 4.405 4.120 0.000 0.000 0.306 179 V C -0.139 175.864 176.094 -0.151 0.000 1.052 179 V CA -0.726 61.416 62.300 -0.264 0.000 0.885 179 V CB 2.298 34.061 31.823 -0.100 0.000 0.999 179 V HN 0.587 nan 8.190 nan 0.000 0.424 180 T N 5.845 120.303 114.554 -0.159 0.000 2.770 180 T HA 0.561 4.911 4.350 0.000 0.000 0.283 180 T C -0.679 173.995 174.700 -0.044 0.000 0.988 180 T CA -0.270 61.830 62.100 0.001 0.000 0.957 180 T CB 1.295 70.267 68.868 0.174 0.000 0.930 180 T HN 0.408 nan 8.240 nan 0.000 0.443 181 L N 5.454 126.629 121.223 -0.080 0.000 2.275 181 L HA 0.649 4.989 4.340 0.000 0.000 0.288 181 L C -0.888 175.888 176.870 -0.157 0.000 1.046 181 L CA -0.391 54.388 54.840 -0.101 0.000 0.805 181 L CB 0.980 42.977 42.059 -0.103 0.000 1.193 181 L HN 0.415 nan 8.230 nan 0.000 0.426 182 V N 5.008 124.862 119.914 -0.101 0.000 2.384 182 V HA 0.618 4.738 4.120 0.000 0.000 0.287 182 V C -0.137 175.918 176.094 -0.065 0.000 1.020 182 V CA -0.488 61.752 62.300 -0.100 0.000 0.850 182 V CB 1.211 33.007 31.823 -0.045 0.000 0.987 182 V HN 0.857 nan 8.190 nan 0.000 0.436 186 N N -0.017 118.772 118.700 0.149 0.000 2.370 186 N HA 0.165 4.905 4.740 0.000 0.000 0.198 186 N C 0.065 175.439 175.510 -0.227 0.000 1.156 186 N CA 0.854 53.940 53.050 0.059 0.000 0.839 186 N CB -0.044 38.507 38.487 0.105 0.000 0.989 186 N HN 0.817 nan 8.380 nan 0.000 0.468 187 Q N -1.786 117.969 119.800 -0.074 0.000 2.522 187 Q HA 0.491 4.831 4.340 0.000 0.000 0.285 187 Q C -0.623 175.587 176.000 0.349 0.000 0.982 187 Q CA -1.257 54.528 55.803 -0.031 0.000 0.805 187 Q CB 1.574 30.379 28.738 0.112 0.000 1.457 187 Q HN -0.071 nan 8.270 nan 0.000 0.394 191 P HA -0.000 nan 4.420 nan 0.000 0.222 191 P C 0.726 178.080 177.300 0.089 0.000 1.147 191 P CA 0.872 63.997 63.100 0.041 0.000 0.790 191 P CB 0.069 31.716 31.700 -0.088 0.000 0.780 192 I N -4.225 116.435 120.570 0.151 0.000 2.783 192 I HA 0.448 4.618 4.170 0.000 0.000 0.312 192 I C -0.190 175.989 176.117 0.102 0.000 0.988 192 I CA -0.981 60.389 61.300 0.117 0.000 1.182 192 I CB 1.169 39.239 38.000 0.117 0.000 1.368 192 I HN -0.370 nan 8.210 nan 0.000 0.511 193 D N 1.664 122.125 120.400 0.102 0.000 2.348 193 D HA 0.070 4.710 4.640 0.000 0.000 0.249 193 D C 0.362 176.747 176.300 0.142 0.000 1.110 193 D CA -0.055 54.036 54.000 0.151 0.000 0.967 193 D CB 1.180 42.098 40.800 0.197 0.000 1.139 193 D HN 0.731 nan 8.370 nan 0.000 0.466 194 Y N 1.126 121.473 120.300 0.080 0.000 2.114 194 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 194 Y C 1.475 177.287 175.900 -0.147 0.000 1.165 194 Y CA 1.562 59.665 58.100 0.004 0.000 1.148 194 Y CB 0.059 38.573 38.460 0.091 0.000 0.972 194 Y HN 0.408 nan 8.280 nan 0.000 0.504 198 A N -0.250 122.139 122.820 -0.718 0.000 1.948 198 A HA -0.080 4.241 4.320 0.000 0.000 0.220 198 A C 1.874 179.203 177.584 -0.424 0.000 1.177 198 A CA 2.142 53.807 52.037 -0.620 0.000 0.636 198 A CB -0.908 17.713 19.000 -0.633 0.000 0.815 198 A HN 0.761 nan 8.150 nan 0.000 0.449 199 Y N -0.298 119.815 120.300 -0.312 0.000 2.200 199 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 199 Y C 2.612 178.450 175.900 -0.104 0.000 1.137 199 Y CA 1.445 59.441 58.100 -0.173 0.000 1.163 199 Y CB -0.638 37.731 38.460 -0.150 0.000 0.988 199 Y HN 0.103 nan 8.280 nan 0.000 0.518 200 V N -0.197 119.713 119.914 -0.007 0.000 2.295 200 V HA -0.340 3.781 4.120 0.000 0.000 0.246 200 V C 1.940 178.127 176.094 0.154 0.000 1.049 200 V CA 2.339 64.668 62.300 0.048 0.000 1.024 200 V CB -0.932 30.875 31.823 -0.027 0.000 0.648 200 V HN 0.533 nan 8.190 nan 0.000 0.447 201 H N -0.044 119.071 119.070 0.074 0.000 2.319 201 H HA -0.236 4.320 4.556 0.000 0.000 0.299 201 H C 2.457 177.832 175.328 0.078 0.000 1.092 201 H CA 1.687 57.795 56.048 0.101 0.000 1.302 201 H CB 0.067 29.856 29.762 0.044 0.000 1.373 201 H HN 0.526 nan 8.280 nan 0.000 0.497 202 E N 0.751 121.038 120.200 0.145 0.000 2.058 202 E HA -0.188 4.162 4.350 0.000 0.000 0.194 202 E C 0.973 177.645 176.600 0.120 0.000 0.997 202 E CA 0.714 57.162 56.400 0.079 0.000 0.801 202 E CB 0.028 29.725 29.700 -0.006 0.000 0.746 202 E HN 0.416 nan 8.360 nan 0.000 0.450 206 N N 1.301 119.910 118.700 -0.152 0.000 2.381 206 N HA -0.076 4.664 4.740 0.000 0.000 0.182 206 N C 0.673 175.897 175.510 -0.477 0.000 1.025 206 N CA 1.069 53.961 53.050 -0.263 0.000 0.888 206 N CB -0.046 38.296 38.487 -0.242 0.000 0.965 206 N HN 0.315 nan 8.380 nan 0.000 0.438 207 H N 0.054 118.823 119.070 -0.502 0.000 2.537 207 H HA 0.084 4.640 4.556 0.000 0.000 0.295 207 H C -0.310 174.781 175.328 -0.395 0.000 1.054 207 H CA -0.011 55.657 56.048 -0.633 0.000 1.156 207 H CB 0.335 29.229 29.762 -1.446 0.000 1.468 207 H HN 0.078 nan 8.280 nan 0.000 0.551 208 D N 0.067 120.359 120.400 -0.181 0.000 2.981 208 D HA -0.147 4.493 4.640 0.000 0.000 0.223 208 D C -0.502 175.768 176.300 -0.050 0.000 1.151 208 D CA 0.346 54.289 54.000 -0.096 0.000 0.827 208 D CB -1.032 39.722 40.800 -0.076 0.000 1.101 208 D HN 0.083 nan 8.370 nan 0.000 0.426 209 V N 0.742 120.628 119.914 -0.046 0.000 2.498 209 V HA 0.158 4.278 4.120 0.000 0.000 0.279 209 V C 0.841 176.928 176.094 -0.013 0.000 1.048 209 V CA -0.313 61.988 62.300 0.001 0.000 0.967 209 V CB 1.654 33.514 31.823 0.061 0.000 0.988 209 V HN 0.140 nan 8.190 nan 0.000 0.473 210 E N 4.882 125.075 120.200 -0.012 0.000 2.223 210 E HA 0.362 4.712 4.350 0.000 0.000 0.282 210 E C -1.162 175.383 176.600 -0.090 0.000 1.046 210 E CA -0.441 55.942 56.400 -0.028 0.000 0.857 210 E CB 0.621 30.328 29.700 0.010 0.000 1.055 210 E HN 0.590 nan 8.360 nan 0.000 0.409 211 L N 4.869 126.003 121.223 -0.147 0.000 2.282 211 L HA 0.417 4.757 4.340 0.000 0.000 0.288 211 L C -0.825 175.756 176.870 -0.481 0.000 1.033 211 L CA -1.043 53.572 54.840 -0.374 0.000 0.807 211 L CB 1.673 43.504 42.059 -0.381 0.000 1.209 211 L HN 0.366 nan 8.230 nan 0.000 0.423 212 V N 3.770 123.323 119.914 -0.601 0.000 2.376 212 V HA 0.445 4.565 4.120 0.000 0.000 0.287 212 V C -0.424 175.352 176.094 -0.530 0.000 1.015 212 V CA -0.403 61.654 62.300 -0.404 0.000 0.834 212 V CB 1.180 32.890 31.823 -0.188 0.000 1.001 212 V HN 0.383 nan 8.190 nan 0.000 0.428 213 F N 1.042 120.975 119.950 -0.029 0.000 2.541 213 F HA 0.505 5.033 4.527 0.000 0.000 0.331 213 F C 1.114 176.919 175.800 0.009 0.000 1.057 213 F CA -1.219 56.772 58.000 -0.015 0.000 0.975 213 F CB 0.980 39.961 39.000 -0.031 0.000 1.246 213 F HN 0.582 nan 8.300 nan 0.000 0.484 214 E N 0.774 121.123 120.200 0.249 0.000 2.269 214 E HA -0.258 4.092 4.350 0.000 0.000 0.223 214 E C -1.139 175.514 176.600 0.088 0.000 1.244 214 E CA 0.575 57.060 56.400 0.141 0.000 0.713 214 E CB -0.961 28.813 29.700 0.123 0.000 1.178 214 E HN 0.451 nan 8.360 nan 0.000 0.370 215 D N -1.657 118.784 120.400 0.070 0.000 2.626 215 D HA 0.750 5.391 4.640 0.000 0.000 0.278 215 D C -0.174 176.142 176.300 0.027 0.000 1.211 215 D CA 0.243 54.265 54.000 0.035 0.000 0.903 215 D CB 2.119 42.927 40.800 0.013 0.000 1.408 215 D HN 0.118 nan 8.370 nan 0.000 0.454 216 G N -0.771 108.038 108.800 0.016 0.000 2.623 216 G HA2 0.455 4.416 3.960 0.000 0.000 0.290 216 G HA3 0.455 4.416 3.960 0.000 0.000 0.290 216 G C -1.508 173.395 174.900 0.006 0.000 1.437 216 G CA -0.457 44.651 45.100 0.013 0.000 0.798 216 G HN 0.291 nan 8.290 nan 0.000 0.488 217 V N 1.456 121.372 119.914 0.004 0.000 2.408 217 V HA 0.219 4.339 4.120 0.000 0.000 0.267 217 V C 0.410 176.504 176.094 0.000 0.000 1.047 217 V CA -0.090 62.210 62.300 -0.000 0.000 0.937 217 V CB 1.282 33.104 31.823 -0.003 0.000 0.999 217 V HN 0.751 nan 8.190 nan 0.000 0.472 218 D N 3.292 123.692 120.400 -0.001 0.000 2.249 218 D HA 0.276 4.916 4.640 0.000 0.000 0.205 218 D C 0.653 176.951 176.300 -0.004 0.000 0.962 218 D CA 1.229 55.228 54.000 -0.001 0.000 0.860 218 D CB 0.753 41.553 40.800 -0.000 0.000 0.955 218 D HN 0.724 nan 8.370 nan 0.000 0.505 219 A N -0.285 122.531 122.820 -0.006 0.000 2.594 219 A HA 0.576 4.896 4.320 0.000 0.000 0.296 219 A C -1.698 175.879 177.584 -0.012 0.000 1.061 219 A CA -0.621 51.411 52.037 -0.009 0.000 0.689 219 A CB 0.788 19.783 19.000 -0.008 0.000 1.280 219 A HN 0.031 nan 8.150 nan 0.000 0.406 220 L N 1.889 123.102 121.223 -0.016 0.000 2.305 220 L HA 0.569 4.909 4.340 0.000 0.000 0.284 220 L C 0.015 176.875 176.870 -0.018 0.000 1.013 220 L CA -0.185 54.644 54.840 -0.019 0.000 0.819 220 L CB 1.671 43.713 42.059 -0.028 0.000 1.227 220 L HN 0.819 nan 8.230 nan 0.000 0.417 221 E N 2.606 122.797 120.200 -0.015 0.000 2.320 221 E HA 0.343 4.693 4.350 0.000 0.000 0.264 221 E C -0.648 175.945 176.600 -0.011 0.000 0.923 221 E CA -0.828 55.564 56.400 -0.012 0.000 0.796 221 E CB 1.474 31.167 29.700 -0.011 0.000 1.262 221 E HN 0.373 nan 8.360 nan 0.000 0.428 222 E N 2.097 122.292 120.200 -0.008 0.000 2.389 222 E HA -0.253 4.098 4.350 0.000 0.000 0.243 222 E C -0.787 175.811 176.600 -0.003 0.000 1.154 222 E CA 0.498 56.896 56.400 -0.004 0.000 0.723 222 E CB -1.768 27.931 29.700 -0.002 0.000 1.261 222 E HN 0.734 nan 8.360 nan 0.000 0.390 223 N N -1.719 116.975 118.700 -0.010 0.000 2.754 223 N HA -0.268 4.472 4.740 0.000 0.000 0.248 223 N C 0.888 176.382 175.510 -0.027 0.000 1.093 223 N CA 2.011 55.051 53.050 -0.017 0.000 0.699 223 N CB -1.499 36.985 38.487 -0.006 0.000 1.016 223 N HN 0.831 nan 8.380 nan 0.000 0.552 224 G N -1.449 107.335 108.800 -0.028 0.000 2.217 224 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 224 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 224 G C 0.966 175.857 174.900 -0.015 0.000 0.990 224 G CA 0.916 45.995 45.100 -0.035 0.000 0.627 224 G HN 1.028 nan 8.290 nan 0.000 0.522 225 A N -0.584 122.236 122.820 -0.001 0.000 2.119 225 A HA 0.578 4.898 4.320 0.000 0.000 0.217 225 A C 1.104 178.688 177.584 -0.000 0.000 1.153 225 A CA 1.662 53.707 52.037 0.013 0.000 0.692 225 A CB 0.224 19.238 19.000 0.023 0.000 0.799 225 A HN 1.077 nan 8.150 nan 0.000 0.458 226 V N 1.097 121.007 119.914 -0.008 0.000 2.378 226 V HA 0.324 4.445 4.120 0.000 0.000 0.288 226 V C -0.721 175.365 176.094 -0.014 0.000 1.016 226 V CA -0.544 61.747 62.300 -0.015 0.000 0.840 226 V CB 1.561 33.375 31.823 -0.014 0.000 0.994 226 V HN 0.061 nan 8.190 nan 0.000 0.431 227 V N 6.353 126.258 119.914 -0.015 0.000 2.333 227 V HA 0.461 4.581 4.120 0.000 0.000 0.274 227 V C 0.330 176.416 176.094 -0.013 0.000 1.028 227 V CA -0.756 61.537 62.300 -0.010 0.000 0.851 227 V CB 1.236 33.058 31.823 -0.002 0.000 1.000 227 V HN 0.697 nan 8.190 nan 0.000 0.456 228 R N 5.356 125.849 120.500 -0.011 0.000 2.196 228 R HA 0.504 4.844 4.340 0.000 0.000 0.340 228 R C -0.641 175.655 176.300 -0.007 0.000 1.043 228 R CA -0.320 55.774 56.100 -0.010 0.000 0.883 228 R CB 1.162 31.457 30.300 -0.008 0.000 1.078 228 R HN 0.589 nan 8.270 nan 0.000 0.462 229 L N 2.774 123.993 121.223 -0.007 0.000 2.421 229 L HA 0.253 4.593 4.340 0.000 0.000 0.263 229 L C 1.731 178.601 176.870 -0.000 0.000 1.122 229 L CA -0.421 54.417 54.840 -0.004 0.000 0.804 229 L CB 0.845 42.901 42.059 -0.006 0.000 1.150 229 L HN 0.417 nan 8.230 nan 0.000 0.457 230 K N 0.440 120.842 120.400 0.004 0.000 2.209 230 K HA -0.126 4.194 4.320 0.000 0.000 0.204 230 K C 1.921 178.525 176.600 0.008 0.000 1.048 230 K CA 1.537 57.828 56.287 0.007 0.000 0.940 230 K CB -0.048 32.459 32.500 0.012 0.000 0.729 230 K HN 0.772 nan 8.250 nan 0.000 0.451 231 S N -0.817 114.888 115.700 0.008 0.000 2.481 231 S HA 0.042 4.512 4.470 0.000 0.000 0.231 231 S C 1.555 176.158 174.600 0.005 0.000 0.996 231 S CA 0.754 58.960 58.200 0.009 0.000 0.942 231 S CB 0.225 63.432 63.200 0.011 0.000 0.768 231 S HN 0.466 nan 8.310 nan 0.000 0.520 232 G N 0.361 109.162 108.800 0.002 0.000 2.259 232 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 232 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 232 G C 0.241 175.139 174.900 -0.005 0.000 1.001 232 G CA -0.037 45.062 45.100 -0.001 0.000 0.627 232 G HN 0.610 nan 8.290 nan 0.000 0.501 233 S N -0.085 115.612 115.700 -0.005 0.000 2.568 233 S HA 0.479 4.950 4.470 0.000 0.000 0.282 233 S C 0.311 174.902 174.600 -0.015 0.000 1.338 233 S CA 0.280 58.474 58.200 -0.011 0.000 1.045 233 S CB 1.843 65.036 63.200 -0.011 0.000 0.873 233 S HN 0.872 nan 8.310 nan 0.000 0.516 234 V N 4.054 123.955 119.914 -0.021 0.000 2.487 234 V HA 0.452 4.572 4.120 0.000 0.000 0.298 234 V C -0.356 175.713 176.094 -0.041 0.000 1.028 234 V CA -0.538 61.746 62.300 -0.026 0.000 0.860 234 V CB 1.351 33.159 31.823 -0.025 0.000 0.991 234 V HN 0.704 nan 8.190 nan 0.000 0.427 235 I N 4.349 124.893 120.570 -0.044 0.000 2.354 235 I HA 0.445 4.615 4.170 0.000 0.000 0.292 235 I C -0.408 175.653 176.117 -0.092 0.000 0.989 235 I CA -0.680 60.574 61.300 -0.077 0.000 1.188 235 I CB 1.805 39.781 38.000 -0.040 0.000 1.342 235 I HN 0.564 nan 8.210 nan 0.000 0.457 236 Q N 4.160 123.869 119.800 -0.150 0.000 2.256 236 Q HA 0.604 4.944 4.340 0.000 0.000 0.254 236 Q C -0.269 175.614 176.000 -0.195 0.000 0.916 236 Q CA -0.151 55.574 55.803 -0.129 0.000 0.932 236 Q CB 1.794 30.468 28.738 -0.107 0.000 1.207 236 Q HN 0.595 nan 8.270 nan 0.000 0.426 237 T N 1.076 115.603 114.554 -0.044 0.000 2.843 237 T HA 0.419 4.769 4.350 0.000 0.000 0.302 237 T C -1.427 173.349 174.700 0.126 0.000 1.232 237 T CA -0.730 61.431 62.100 0.102 0.000 1.009 237 T CB 1.189 70.177 68.868 0.199 0.000 1.254 237 T HN 0.501 nan 8.240 nan 0.000 0.504 241 I N 3.188 123.789 120.570 0.051 0.000 2.362 241 I HA 0.416 4.586 4.170 0.000 0.000 0.289 241 I C -0.616 175.522 176.117 0.034 0.000 0.994 241 I CA -0.554 60.784 61.300 0.064 0.000 1.158 241 I CB 1.692 39.716 38.000 0.039 0.000 1.315 241 I HN 0.407 nan 8.210 nan 0.000 0.451 242 L N 7.030 128.275 121.223 0.037 0.000 2.257 242 L HA 0.683 5.023 4.340 0.000 0.000 0.290 242 L C 0.153 177.043 176.870 0.033 0.000 1.044 242 L CA 0.002 54.856 54.840 0.025 0.000 0.810 242 L CB 1.017 43.084 42.059 0.012 0.000 1.193 242 L HN 0.689 nan 8.230 nan 0.000 0.425 243 A N 6.231 129.071 122.820 0.032 0.000 3.317 243 A HA 0.399 4.719 4.320 0.000 0.000 0.307 243 A C 0.276 177.888 177.584 0.046 0.000 1.003 243 A CA -0.314 51.747 52.037 0.040 0.000 0.882 243 A CB -0.482 18.541 19.000 0.038 0.000 1.136 243 A HN 0.827 nan 8.150 nan 0.000 0.488 244 I N -2.380 118.216 120.570 0.042 0.000 3.914 244 I HA 0.636 4.807 4.170 0.000 0.000 0.333 244 I C 0.578 176.722 176.117 0.045 0.000 1.449 244 I CA 0.222 61.549 61.300 0.045 0.000 1.135 244 I CB 0.215 38.237 38.000 0.037 0.000 1.073 244 I HN 0.638 nan 8.210 nan 0.000 0.401 245 G N 1.008 109.836 108.800 0.047 0.000 2.408 245 G HA2 0.202 4.162 3.960 0.000 0.000 0.682 245 G HA3 0.202 4.162 3.960 0.000 0.000 0.682 245 G C -0.975 173.948 174.900 0.038 0.000 1.303 245 G CA -0.455 44.671 45.100 0.043 0.000 0.966 245 G HN 0.824 nan 8.290 nan 0.000 0.560 246 V N -2.588 117.347 119.914 0.034 0.000 2.914 246 V HA 0.961 5.081 4.120 0.000 0.000 0.314 246 V C -0.194 175.916 176.094 0.026 0.000 1.084 246 V CA -0.294 62.025 62.300 0.031 0.000 0.963 246 V CB 1.603 33.446 31.823 0.033 0.000 1.025 246 V HN 1.482 nan 8.190 nan 0.000 0.432 247 Q N 2.192 122.006 119.800 0.023 0.000 2.377 247 Q HA 0.692 5.033 4.340 0.000 0.000 0.271 247 Q C -2.917 173.094 176.000 0.018 0.000 1.077 247 Q CA -2.293 53.522 55.803 0.020 0.000 0.820 247 Q CB 2.286 31.034 28.738 0.018 0.000 1.347 247 Q HN 0.575 nan 8.270 nan 0.000 0.444 248 P HA -0.061 nan 4.420 nan 0.000 0.268 248 P C -0.567 176.739 177.300 0.010 0.000 1.205 248 P CA 0.194 63.301 63.100 0.012 0.000 0.771 248 P CB 0.601 32.308 31.700 0.011 0.000 0.858 249 E N 1.522 121.727 120.200 0.007 0.000 1.979 249 E HA 0.072 4.422 4.350 0.000 0.000 0.285 249 E C 0.513 177.113 176.600 -0.000 0.000 1.188 249 E CA 0.150 56.553 56.400 0.006 0.000 1.214 249 E CB -0.171 29.533 29.700 0.007 0.000 1.210 249 E HN 0.412 nan 8.360 nan 0.000 0.477 250 S N -1.017 114.684 115.700 0.001 0.000 2.557 250 S HA -0.037 4.433 4.470 0.000 0.000 0.223 250 S C 1.749 176.347 174.600 -0.004 0.000 0.969 250 S CA -0.013 58.185 58.200 -0.002 0.000 0.927 250 S CB 0.199 63.399 63.200 0.000 0.000 0.806 250 S HN 0.259 nan 8.310 nan 0.000 0.489 251 S N 2.316 118.014 115.700 -0.003 0.000 2.383 251 S HA -0.093 4.377 4.470 0.000 0.000 0.229 251 S C 1.603 176.200 174.600 -0.006 0.000 1.030 251 S CA 0.839 59.037 58.200 -0.003 0.000 1.002 251 S CB -0.742 62.458 63.200 -0.001 0.000 0.829 251 S HN 0.363 nan 8.310 nan 0.000 0.467 252 L N 2.060 123.277 121.223 -0.010 0.000 2.046 252 L HA 0.076 4.416 4.340 0.000 0.000 0.208 252 L C 2.981 179.844 176.870 -0.012 0.000 1.077 252 L CA 1.629 56.460 54.840 -0.014 0.000 0.747 252 L CB -1.390 40.655 42.059 -0.023 0.000 0.896 252 L HN 0.453 nan 8.230 nan 0.000 0.432 253 A N -0.951 121.861 122.820 -0.013 0.000 1.872 253 A HA -0.223 4.097 4.320 0.000 0.000 0.214 253 A C 2.418 179.998 177.584 -0.007 0.000 1.187 253 A CA 1.684 53.714 52.037 -0.012 0.000 0.614 253 A CB -0.482 18.510 19.000 -0.014 0.000 0.826 253 A HN 0.348 nan 8.150 nan 0.000 0.442 254 K N -0.588 119.809 120.400 -0.005 0.000 2.044 254 K HA -0.156 4.165 4.320 0.000 0.000 0.210 254 K C 1.954 178.553 176.600 -0.001 0.000 1.049 254 K CA 1.590 57.876 56.287 -0.002 0.000 0.927 254 K CB -0.541 31.958 32.500 -0.001 0.000 0.713 254 K HN 0.404 nan 8.250 nan 0.000 0.443 255 G N -0.220 108.579 108.800 -0.001 0.000 2.443 255 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 255 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 255 G C 1.298 176.201 174.900 0.004 0.000 1.131 255 G CA 0.732 45.833 45.100 0.001 0.000 0.775 255 G HN 0.422 nan 8.290 nan 0.000 0.547 256 A N -0.339 122.484 122.820 0.005 0.000 2.275 256 A HA 0.495 4.815 4.320 0.000 0.000 0.212 256 A C 1.869 179.458 177.584 0.009 0.000 1.201 256 A CA 1.120 53.164 52.037 0.012 0.000 0.843 256 A CB -0.380 18.629 19.000 0.016 0.000 0.873 256 A HN 1.515 nan 8.150 nan 0.000 0.492 257 G N -0.534 108.268 108.800 0.004 0.000 2.160 257 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 257 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 257 G C 0.013 174.911 174.900 -0.003 0.000 1.022 257 G CA 0.314 45.415 45.100 0.001 0.000 0.741 257 G HN 0.454 nan 8.290 nan 0.000 0.508 258 L N 0.241 121.461 121.223 -0.006 0.000 2.395 258 L HA 0.613 4.953 4.340 0.000 0.000 0.269 258 L C 1.350 178.213 176.870 -0.012 0.000 1.133 258 L CA -0.363 54.469 54.840 -0.013 0.000 0.812 258 L CB 0.976 43.024 42.059 -0.018 0.000 1.125 258 L HN 0.357 nan 8.230 nan 0.000 0.452 259 A N 4.243 127.053 122.820 -0.016 0.000 2.546 259 A HA 0.372 4.692 4.320 0.000 0.000 0.243 259 A C -0.178 177.401 177.584 -0.009 0.000 1.063 259 A CA 0.051 52.080 52.037 -0.013 0.000 0.757 259 A CB -0.121 18.869 19.000 -0.017 0.000 0.991 259 A HN 0.610 nan 8.150 nan 0.000 0.503 260 L N 2.228 123.448 121.223 -0.005 0.000 2.334 260 L HA 0.721 5.061 4.340 0.000 0.000 0.270 260 L C 1.025 177.897 176.870 0.002 0.000 1.018 260 L CA -0.536 54.303 54.840 -0.000 0.000 0.811 260 L CB 1.956 44.016 42.059 0.001 0.000 1.271 260 L HN 0.845 nan 8.230 nan 0.000 0.443 261 G N -0.064 108.740 108.800 0.007 0.000 3.122 261 G HA2 0.547 4.507 3.960 0.000 0.000 0.180 261 G HA3 0.547 4.507 3.960 0.000 0.000 0.180 261 G C -0.356 174.551 174.900 0.011 0.000 1.279 261 G CA -0.488 44.618 45.100 0.009 0.000 0.987 261 G HN 0.495 nan 8.290 nan 0.000 0.589 262 V N -1.776 118.147 119.914 0.014 0.000 2.788 262 V HA 0.274 4.394 4.120 0.000 0.000 0.307 262 V C 1.018 177.121 176.094 0.015 0.000 1.069 262 V CA 0.469 62.778 62.300 0.014 0.000 1.173 262 V CB 0.186 32.019 31.823 0.017 0.000 0.925 262 V HN 0.899 nan 8.190 nan 0.000 0.492 263 R N 2.524 123.032 120.500 0.013 0.000 3.863 263 R HA -0.184 4.156 4.340 0.000 0.000 0.313 263 R C 1.224 177.531 176.300 0.013 0.000 1.202 263 R CA 0.846 56.955 56.100 0.014 0.000 0.852 263 R CB -2.090 28.220 30.300 0.016 0.000 1.292 263 R HN 2.246 nan 8.270 nan 0.000 0.519 264 G N -0.357 108.450 108.800 0.011 0.000 2.136 264 G HA2 -0.366 3.594 3.960 0.000 0.000 0.242 264 G HA3 -0.366 3.594 3.960 0.000 0.000 0.242 264 G C 0.334 175.240 174.900 0.009 0.000 0.989 264 G CA 0.493 45.598 45.100 0.009 0.000 0.682 264 G HN 0.703 nan 8.290 nan 0.000 0.522 265 T N -0.915 113.647 114.554 0.012 0.000 2.856 265 T HA 0.535 4.885 4.350 0.000 0.000 0.306 265 T C 0.949 175.656 174.700 0.011 0.000 1.062 265 T CA -0.322 61.787 62.100 0.014 0.000 1.083 265 T CB 1.343 70.224 68.868 0.022 0.000 0.984 265 T HN 0.534 nan 8.240 nan 0.000 0.542 266 I N 1.634 122.210 120.570 0.010 0.000 2.505 266 I HA 0.151 4.321 4.170 0.000 0.000 0.287 266 I C 0.870 176.996 176.117 0.014 0.000 1.104 266 I CA -0.395 60.910 61.300 0.007 0.000 1.387 266 I CB 0.394 38.397 38.000 0.004 0.000 1.404 266 I HN 0.660 nan 8.210 nan 0.000 0.528 267 K N 7.135 127.539 120.400 0.006 0.000 2.368 267 K HA 0.418 4.738 4.320 0.000 0.000 0.282 267 K C -0.651 175.950 176.600 0.002 0.000 1.035 267 K CA -0.407 55.884 56.287 0.006 0.000 0.973 267 K CB 0.763 33.261 32.500 -0.003 0.000 0.957 267 K HN 0.518 nan 8.250 nan 0.000 0.474 268 V N 1.162 121.083 119.914 0.012 0.000 3.040 268 V HA 0.530 4.650 4.120 0.000 0.000 0.312 268 V C -0.590 175.487 176.094 -0.027 0.000 1.115 268 V CA -1.249 61.053 62.300 0.004 0.000 0.998 268 V CB 1.628 33.493 31.823 0.070 0.000 1.042 268 V HN 0.992 nan 8.190 nan 0.000 0.433 269 N N 0.943 119.609 118.700 -0.056 0.000 2.431 269 N HA 0.261 5.001 4.740 0.000 0.000 0.289 269 N C 0.517 175.933 175.510 -0.157 0.000 1.277 269 N CA 0.072 53.075 53.050 -0.078 0.000 0.972 269 N CB 0.120 38.566 38.487 -0.068 0.000 1.143 269 N HN 0.704 nan 8.380 nan 0.000 0.578 270 E N -0.784 119.328 120.200 -0.148 0.000 2.338 270 E HA -0.030 4.320 4.350 0.000 0.000 0.197 270 E C 0.414 176.792 176.600 -0.369 0.000 1.007 270 E CA 1.220 57.498 56.400 -0.203 0.000 0.849 270 E CB -0.184 29.459 29.700 -0.095 0.000 0.774 270 E HN 0.602 nan 8.360 nan 0.000 0.506 271 K N -0.381 119.864 120.400 -0.258 0.000 2.397 271 K HA 0.195 4.515 4.320 0.000 0.000 0.202 271 K C -0.597 176.026 176.600 0.039 0.000 1.022 271 K CA -0.204 55.997 56.287 -0.143 0.000 1.141 271 K CB 0.100 32.641 32.500 0.068 0.000 0.857 271 K HN 0.030 nan 8.250 nan 0.000 0.514 272 F N 0.169 120.184 119.950 0.109 0.000 2.926 272 F HA -0.304 4.223 4.527 0.000 0.000 0.288 272 F C 0.393 176.281 175.800 0.147 0.000 0.756 272 F CA 0.227 58.290 58.000 0.105 0.000 1.292 272 F CB -1.817 37.231 39.000 0.079 0.000 1.482 272 F HN 0.235 nan 8.300 nan 0.000 0.400 273 Q N 1.907 121.764 119.800 0.093 0.000 2.267 273 Q HA 0.374 4.714 4.340 0.000 0.000 0.255 273 Q C 0.896 176.784 176.000 -0.188 0.000 0.923 273 Q CA 0.264 55.879 55.803 -0.313 0.000 0.925 273 Q CB 1.385 29.896 28.738 -0.377 0.000 1.195 273 Q HN 0.338 nan 8.270 nan 0.000 0.417 274 T N -0.235 114.186 114.554 -0.222 0.000 2.715 274 T HA 0.043 4.393 4.350 0.000 0.000 0.320 274 T C 1.312 175.933 174.700 -0.131 0.000 1.046 274 T CA 0.074 62.098 62.100 -0.127 0.000 0.983 274 T CB 0.400 69.207 68.868 -0.101 0.000 1.183 274 T HN 0.695 nan 8.240 nan 0.000 0.522 275 S N -1.254 114.394 115.700 -0.085 0.000 2.547 275 S HA -0.020 4.450 4.470 0.000 0.000 0.235 275 S C 0.516 175.067 174.600 -0.082 0.000 0.980 275 S CA 0.264 58.420 58.200 -0.074 0.000 0.941 275 S CB -0.514 62.659 63.200 -0.045 0.000 0.763 275 S HN 0.811 nan 8.310 nan 0.000 0.532 276 D N 2.304 122.647 120.400 -0.097 0.000 2.233 276 D HA 0.231 4.871 4.640 0.000 0.000 0.240 276 D C -1.861 174.327 176.300 -0.186 0.000 1.074 276 D CA -2.157 51.790 54.000 -0.088 0.000 0.838 276 D CB 2.115 42.902 40.800 -0.020 0.000 1.124 276 D HN 0.008 nan 8.370 nan 0.000 0.475 277 P HA -0.094 nan 4.420 nan 0.000 0.225 277 P C 0.302 177.291 177.300 -0.518 0.000 1.148 277 P CA 1.057 63.917 63.100 -0.399 0.000 0.779 277 P CB 0.171 31.621 31.700 -0.417 0.000 0.780 278 H N -1.475 117.583 119.070 -0.020 0.000 2.594 278 H HA 0.344 4.901 4.556 0.000 0.000 0.279 278 H C 0.603 175.995 175.328 0.108 0.000 1.042 278 H CA -0.249 55.871 56.048 0.120 0.000 1.177 278 H CB 0.057 29.951 29.762 0.220 0.000 1.524 278 H HN 0.093 nan 8.280 nan 0.000 0.537 279 I N 1.184 121.734 120.570 -0.034 0.000 2.406 279 I HA 0.232 4.402 4.170 0.000 0.000 0.290 279 I C -1.019 174.957 176.117 -0.236 0.000 0.999 279 I CA -0.839 60.418 61.300 -0.072 0.000 1.124 279 I CB 1.194 39.151 38.000 -0.071 0.000 1.289 279 I HN 0.044 nan 8.210 nan 0.000 0.441 280 Y N 4.041 124.327 120.300 -0.024 0.000 2.587 280 Y HA 0.832 5.382 4.550 0.000 0.000 0.337 280 Y C 0.190 176.076 175.900 -0.024 0.000 1.065 280 Y CA -0.880 57.221 58.100 0.002 0.000 1.126 280 Y CB 2.106 40.577 38.460 0.019 0.000 1.279 280 Y HN 0.571 nan 8.280 nan 0.000 0.489 281 A N 2.231 125.146 122.820 0.159 0.000 2.517 281 A HA 0.832 5.152 4.320 0.000 0.000 0.297 281 A C -1.318 176.273 177.584 0.013 0.000 1.050 281 A CA -0.555 51.512 52.037 0.049 0.000 0.694 281 A CB 0.951 19.966 19.000 0.025 0.000 1.277 281 A HN 0.750 nan 8.150 nan 0.000 0.400 282 I N -1.079 119.429 120.570 -0.103 0.000 3.264 282 I HA 0.978 5.148 4.170 0.000 0.000 0.315 282 I C 0.463 176.483 176.117 -0.161 0.000 1.154 282 I CA -0.454 60.705 61.300 -0.236 0.000 0.962 282 I CB 1.950 39.672 38.000 -0.462 0.000 1.265 282 I HN 2.069 nan 8.210 nan 0.000 0.463 283 G N 2.047 110.741 108.800 -0.176 0.000 2.587 283 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 283 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 283 G C -0.175 174.695 174.900 -0.051 0.000 1.327 283 G CA 0.354 45.386 45.100 -0.113 0.000 0.898 283 G HN 0.803 nan 8.290 nan 0.000 0.551 284 D N 0.315 120.695 120.400 -0.033 0.000 2.221 284 D HA 0.068 4.708 4.640 0.000 0.000 0.204 284 D C 2.610 178.910 176.300 0.000 0.000 0.982 284 D CA 2.014 56.010 54.000 -0.006 0.000 0.857 284 D CB -0.511 40.287 40.800 -0.003 0.000 0.934 284 D HN 0.950 nan 8.370 nan 0.000 0.475 285 A N 0.536 123.350 122.820 -0.010 0.000 2.119 285 A HA 0.058 4.378 4.320 0.000 0.000 0.217 285 A C 1.294 178.882 177.584 0.007 0.000 1.153 285 A CA 0.149 52.185 52.037 -0.003 0.000 0.692 285 A CB -0.623 18.370 19.000 -0.011 0.000 0.799 285 A HN 0.405 nan 8.150 nan 0.000 0.458 286 I N -3.379 117.198 120.570 0.013 0.000 2.676 286 I HA 0.519 4.689 4.170 0.000 0.000 0.309 286 I C -0.016 176.131 176.117 0.049 0.000 0.990 286 I CA -0.897 60.423 61.300 0.034 0.000 1.168 286 I CB 1.173 39.206 38.000 0.054 0.000 1.343 286 I HN 0.108 nan 8.210 nan 0.000 0.482 287 E N 3.885 124.116 120.200 0.052 0.000 2.313 287 E HA 0.449 4.799 4.350 0.000 0.000 0.276 287 E C -0.894 175.761 176.600 0.092 0.000 1.031 287 E CA -0.732 55.704 56.400 0.060 0.000 0.857 287 E CB 1.351 31.077 29.700 0.043 0.000 1.040 287 E HN 0.628 nan 8.360 nan 0.000 0.408 288 V N 0.836 120.819 119.914 0.116 0.000 3.046 288 V HA 0.574 4.694 4.120 0.000 0.000 0.316 288 V C -0.696 175.481 176.094 0.139 0.000 1.104 288 V CA -1.133 61.276 62.300 0.182 0.000 1.006 288 V CB 1.746 33.736 31.823 0.278 0.000 1.058 288 V HN 0.589 nan 8.190 nan 0.000 0.440 289 K N 2.313 122.801 120.400 0.147 0.000 2.172 289 K HA 0.325 4.645 4.320 0.000 0.000 0.276 289 K C -0.409 176.250 176.600 0.099 0.000 1.013 289 K CA -0.472 55.867 56.287 0.086 0.000 0.913 289 K CB 0.968 33.495 32.500 0.045 0.000 1.055 289 K HN 1.023 nan 8.250 nan 0.000 0.461 290 D N 2.559 123.002 120.400 0.072 0.000 2.372 290 D HA -0.084 4.556 4.640 0.000 0.000 0.243 290 D C 0.635 176.987 176.300 0.087 0.000 1.121 290 D CA -0.169 53.885 54.000 0.091 0.000 0.898 290 D CB 0.710 41.550 40.800 0.067 0.000 1.202 290 D HN 0.468 nan 8.370 nan 0.000 0.428 291 F N 2.569 122.510 119.950 -0.015 0.000 2.134 291 F HA -0.194 4.333 4.527 0.000 0.000 0.299 291 F C 1.897 177.692 175.800 -0.009 0.000 1.097 291 F CA 1.172 59.150 58.000 -0.036 0.000 1.264 291 F CB 0.010 38.973 39.000 -0.062 0.000 1.001 291 F HN 0.233 nan 8.300 nan 0.000 0.479 292 V N -0.342 119.639 119.914 0.112 0.000 2.283 292 V HA -0.232 3.888 4.120 0.000 0.000 0.243 292 V C 2.237 178.333 176.094 0.005 0.000 1.039 292 V CA 2.350 64.702 62.300 0.087 0.000 1.016 292 V CB -0.963 30.978 31.823 0.195 0.000 0.650 292 V HN 0.590 nan 8.190 nan 0.000 0.449 293 T N -4.087 110.471 114.554 0.006 0.000 3.044 293 T HA 0.210 4.560 4.350 0.000 0.000 0.260 293 T C 0.552 175.231 174.700 -0.036 0.000 1.019 293 T CA 0.354 62.451 62.100 -0.005 0.000 0.921 293 T CB 0.085 68.952 68.868 -0.003 0.000 1.053 293 T HN 0.510 nan 8.240 nan 0.000 0.533 294 E N 1.087 121.255 120.200 -0.053 0.000 2.476 294 E HA -0.139 4.212 4.350 0.000 0.000 0.251 294 E C -0.837 175.752 176.600 -0.018 0.000 1.130 294 E CA 0.563 56.933 56.400 -0.050 0.000 0.736 294 E CB -2.103 27.550 29.700 -0.078 0.000 1.298 294 E HN 0.558 nan 8.360 nan 0.000 0.400 295 T N 1.084 115.635 114.554 -0.005 0.000 2.856 295 T HA 0.256 4.606 4.350 0.000 0.000 0.292 295 T C 0.175 174.885 174.700 0.017 0.000 0.980 295 T CA -0.663 61.438 62.100 0.002 0.000 1.091 295 T CB 0.978 69.845 68.868 -0.001 0.000 0.936 295 T HN 0.049 nan 8.240 nan 0.000 0.503 296 E N 1.899 122.109 120.200 0.016 0.000 2.417 296 E HA 0.383 4.733 4.350 0.000 0.000 0.261 296 E C 0.384 177.002 176.600 0.029 0.000 1.000 296 E CA 0.281 56.697 56.400 0.026 0.000 0.919 296 E CB 0.550 30.261 29.700 0.019 0.000 0.955 296 E HN 0.565 nan 8.360 nan 0.000 0.455 300 P HA 0.438 nan 4.420 nan 0.000 0.247 300 P C -0.871 176.443 177.300 0.023 0.000 1.756 300 P CA 0.111 63.224 63.100 0.023 0.000 1.117 300 P CB 0.453 32.163 31.700 0.016 0.000 1.869 301 L N 1.156 122.405 121.223 0.043 0.000 2.350 301 L HA 0.601 4.941 4.340 0.000 0.000 0.260 301 L C 1.401 178.315 176.870 0.073 0.000 1.015 301 L CA -0.962 53.914 54.840 0.059 0.000 0.821 301 L CB 1.894 43.997 42.059 0.074 0.000 1.370 301 L HN 0.009 nan 8.230 nan 0.000 0.416 302 A N 0.746 123.612 122.820 0.077 0.000 1.930 302 A HA -0.132 4.188 4.320 0.000 0.000 0.215 302 A C 1.729 179.352 177.584 0.064 0.000 1.176 302 A CA 0.812 52.873 52.037 0.041 0.000 0.632 302 A CB -0.548 18.469 19.000 0.027 0.000 0.819 302 A HN 0.956 nan 8.150 nan 0.000 0.445 303 W N 1.451 122.744 121.300 -0.012 0.000 2.354 303 W HA -0.119 4.542 4.660 0.000 0.000 0.315 303 W C -1.089 175.438 176.519 0.015 0.000 1.206 303 W CA 2.583 59.926 57.345 -0.003 0.000 1.290 303 W CB -0.931 28.530 29.460 0.002 0.000 1.152 303 W HN 0.257 nan 8.180 nan 0.000 0.489 304 P HA -0.227 nan 4.420 nan 0.000 0.215 304 P C 1.534 178.787 177.300 -0.078 0.000 1.157 304 P CA 3.195 66.451 63.100 0.260 0.000 0.868 304 P CB -0.581 31.322 31.700 0.338 0.000 0.788 305 A N -0.417 122.350 122.820 -0.088 0.000 1.902 305 A HA -0.239 4.081 4.320 0.000 0.000 0.217 305 A C 2.237 179.666 177.584 -0.259 0.000 1.181 305 A CA 1.805 53.737 52.037 -0.175 0.000 0.623 305 A CB -1.502 17.422 19.000 -0.125 0.000 0.818 305 A HN 0.162 nan 8.150 nan 0.000 0.443 306 N N -0.851 117.686 118.700 -0.272 0.000 2.120 306 N HA -0.175 4.565 4.740 0.000 0.000 0.188 306 N C 2.028 177.286 175.510 -0.421 0.000 1.024 306 N CA 1.571 54.426 53.050 -0.326 0.000 0.852 306 N CB -0.180 38.121 38.487 -0.310 0.000 1.003 306 N HN 0.467 nan 8.380 nan 0.000 0.424 307 R N 1.765 121.912 120.500 -0.589 0.000 2.066 307 R HA -0.038 4.302 4.340 0.000 0.000 0.232 307 R C 2.104 178.193 176.300 -0.352 0.000 1.131 307 R CA 1.463 57.209 56.100 -0.591 0.000 0.955 307 R CB -0.410 29.300 30.300 -0.983 0.000 0.851 307 R HN 0.263 nan 8.270 nan 0.000 0.432 308 Q N -0.859 118.702 119.800 -0.399 0.000 2.096 308 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 308 Q C 2.065 177.674 176.000 -0.652 0.000 0.982 308 Q CA 1.633 57.034 55.803 -0.670 0.000 0.850 308 Q CB -0.389 27.798 28.738 -0.919 0.000 0.901 308 Q HN 0.589 nan 8.270 nan 0.000 0.422 309 G N 1.015 109.536 108.800 -0.465 0.000 2.421 309 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 309 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 309 G C 0.981 175.712 174.900 -0.282 0.000 1.171 309 G CA 0.065 44.949 45.100 -0.360 0.000 0.775 309 G HN 0.044 nan 8.290 nan 0.000 0.543 313 A N 0.167 122.904 122.820 -0.137 0.000 1.902 313 A HA -0.156 4.164 4.320 0.000 0.000 0.217 313 A C 1.696 179.244 177.584 -0.061 0.000 1.181 313 A CA 2.181 54.155 52.037 -0.105 0.000 0.623 313 A CB -0.702 18.228 19.000 -0.117 0.000 0.818 313 A HN 0.581 nan 8.150 nan 0.000 0.443 314 D N -0.108 120.259 120.400 -0.055 0.000 2.144 314 D HA -0.096 4.544 4.640 0.000 0.000 0.199 314 D C 1.774 178.065 176.300 -0.016 0.000 0.984 314 D CA 0.989 54.969 54.000 -0.033 0.000 0.834 314 D CB -0.339 40.447 40.800 -0.024 0.000 0.955 314 D HN 0.528 nan 8.370 nan 0.000 0.465 315 I N 0.516 121.075 120.570 -0.019 0.000 2.226 315 I HA -0.222 3.948 4.170 0.000 0.000 0.245 315 I C 2.280 178.345 176.117 -0.086 0.000 1.100 315 I CA 0.811 62.099 61.300 -0.020 0.000 1.374 315 I CB -0.039 37.968 38.000 0.013 0.000 1.057 315 I HN -0.039 nan 8.210 nan 0.000 0.413 316 I N -0.692 119.783 120.570 -0.158 0.000 2.233 316 I HA -0.259 3.911 4.170 0.000 0.000 0.243 316 I C 1.559 177.470 176.117 -0.343 0.000 1.093 316 I CA 1.685 62.831 61.300 -0.258 0.000 1.380 316 I CB -0.219 37.623 38.000 -0.264 0.000 1.067 316 I HN 0.254 nan 8.210 nan 0.000 0.413 317 H N -0.930 118.113 119.070 -0.045 0.000 3.230 317 H HA 0.286 4.842 4.556 0.000 0.000 0.259 317 H C 0.850 176.166 175.328 -0.020 0.000 1.195 317 H CA -0.017 56.019 56.048 -0.021 0.000 1.112 317 H CB 0.672 30.415 29.762 -0.031 0.000 1.638 317 H HN 0.227 nan 8.280 nan 0.000 0.624 318 G N -1.016 107.814 108.800 0.050 0.000 2.641 318 G HA2 0.119 4.079 3.960 0.000 0.000 0.239 318 G HA3 0.119 4.079 3.960 0.000 0.000 0.239 318 G C -0.057 174.905 174.900 0.103 0.000 1.402 318 G CA -0.247 44.835 45.100 -0.030 0.000 1.046 318 G HN 0.141 nan 8.290 nan 0.000 0.565 319 H N -0.768 118.317 119.070 0.025 0.000 3.609 319 H HA 0.266 4.822 4.556 0.000 0.000 0.116 319 H C 1.032 176.371 175.328 0.019 0.000 1.561 319 H CA 0.714 56.775 56.048 0.022 0.000 1.579 319 H CB -0.854 28.921 29.762 0.021 0.000 0.891 319 H HN 0.440 nan 8.280 nan 0.000 0.669 320 T N 2.665 117.329 114.554 0.185 0.000 2.799 320 T HA 0.006 4.356 4.350 0.000 0.000 0.296 320 T C -0.571 174.178 174.700 0.081 0.000 0.947 320 T CA -0.797 61.361 62.100 0.096 0.000 1.141 320 T CB -0.561 68.351 68.868 0.072 0.000 0.891 320 T HN 0.173 nan 8.240 nan 0.000 0.533 321 D N 4.422 124.860 120.400 0.063 0.000 2.472 321 D HA 0.079 4.720 4.640 0.000 0.000 0.248 321 D C 0.497 176.834 176.300 0.062 0.000 1.174 321 D CA 0.389 54.425 54.000 0.059 0.000 0.883 321 D CB 0.606 41.435 40.800 0.048 0.000 1.149 321 D HN 0.702 nan 8.370 nan 0.000 0.488 322 S N 2.028 117.773 115.700 0.075 0.000 2.537 322 S HA 0.457 4.927 4.470 0.000 0.000 0.275 322 S C -0.151 174.506 174.600 0.095 0.000 1.272 322 S CA -0.986 57.265 58.200 0.084 0.000 1.050 322 S CB 1.225 64.483 63.200 0.097 0.000 0.961 322 S HN 0.182 nan 8.310 nan 0.000 0.496 323 L N 2.537 123.806 121.223 0.076 0.000 2.343 323 L HA 0.416 4.756 4.340 0.000 0.000 0.275 323 L C -0.309 176.628 176.870 0.111 0.000 1.056 323 L CA -0.792 54.080 54.840 0.053 0.000 0.804 323 L CB 0.545 42.612 42.059 0.014 0.000 1.203 323 L HN 0.809 nan 8.230 nan 0.000 0.440 324 Y N 2.912 123.166 120.300 -0.077 0.000 2.480 324 Y HA 0.093 4.643 4.550 0.000 0.000 0.341 324 Y C 1.172 177.101 175.900 0.049 0.000 1.031 324 Y CA -0.286 57.827 58.100 0.021 0.000 1.295 324 Y CB 0.505 38.924 38.460 -0.069 0.000 1.162 324 Y HN 0.591 nan 8.280 nan 0.000 0.523 325 K N 4.694 124.981 120.400 -0.189 0.000 2.504 325 K HA 0.422 4.742 4.320 0.000 0.000 0.199 325 K C 0.652 177.198 176.600 -0.089 0.000 1.028 325 K CA 0.474 56.721 56.287 -0.066 0.000 1.164 325 K CB -0.337 32.234 32.500 0.117 0.000 0.877 325 K HN 0.867 nan 8.250 nan 0.000 0.508 326 G N 0.811 109.368 108.800 -0.405 0.000 2.655 326 G HA2 -0.195 3.765 3.960 0.000 0.000 0.680 326 G HA3 -0.195 3.765 3.960 0.000 0.000 0.680 326 G C -0.974 173.827 174.900 -0.165 0.000 1.302 326 G CA -0.876 44.143 45.100 -0.135 0.000 0.872 326 G HN 0.093 nan 8.290 nan 0.000 0.540 327 T N 1.084 115.731 114.554 0.155 0.000 2.767 327 T HA 0.506 4.856 4.350 0.000 0.000 0.284 327 T C 1.698 176.475 174.700 0.127 0.000 0.973 327 T CA -0.217 61.998 62.100 0.191 0.000 0.996 327 T CB 1.670 70.705 68.868 0.278 0.000 0.927 327 T HN 0.607 nan 8.240 nan 0.000 0.456 328 L N 2.651 123.889 121.223 0.024 0.000 2.131 328 L HA 0.174 4.514 4.340 0.000 0.000 0.206 328 L C 1.645 178.507 176.870 -0.012 0.000 1.087 328 L CA 1.179 56.009 54.840 -0.016 0.000 0.767 328 L CB -0.326 41.603 42.059 -0.217 0.000 0.917 328 L HN 1.056 nan 8.230 nan 0.000 0.441 329 G N 0.510 109.294 108.800 -0.027 0.000 2.203 329 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 329 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 329 G C 0.139 174.989 174.900 -0.083 0.000 1.058 329 G CA 0.264 45.343 45.100 -0.035 0.000 0.781 329 G HN 0.296 nan 8.290 nan 0.000 0.496 330 T N 1.348 115.828 114.554 -0.123 0.000 2.817 330 T HA 0.515 4.865 4.350 0.000 0.000 0.295 330 T C 0.693 175.336 174.700 -0.096 0.000 0.958 330 T CA 0.846 62.865 62.100 -0.135 0.000 1.157 330 T CB 1.202 69.938 68.868 -0.221 0.000 0.898 330 T HN 1.515 nan 8.240 nan 0.000 0.536 331 S N 2.114 117.773 115.700 -0.068 0.000 2.627 331 S HA 0.838 5.308 4.470 0.000 0.000 0.283 331 S C -1.051 173.629 174.600 0.134 0.000 1.127 331 S CA -0.868 57.314 58.200 -0.030 0.000 0.863 331 S CB 2.218 65.269 63.200 -0.250 0.000 1.121 331 S HN 0.645 nan 8.310 nan 0.000 0.479 332 V N 0.150 120.223 119.914 0.266 0.000 2.969 332 V HA 0.867 4.987 4.120 0.000 0.000 0.304 332 V C -1.193 175.095 176.094 0.324 0.000 1.192 332 V CA 0.094 62.569 62.300 0.293 0.000 0.962 332 V CB 1.698 33.594 31.823 0.121 0.000 1.045 332 V HN 1.782 nan 8.190 nan 0.000 0.428 333 A N 5.137 128.033 122.820 0.126 0.000 2.449 333 A HA 0.766 5.086 4.320 0.000 0.000 0.302 333 A C -0.902 176.639 177.584 -0.070 0.000 1.048 333 A CA -0.799 51.215 52.037 -0.038 0.000 0.708 333 A CB 1.804 20.551 19.000 -0.422 0.000 1.274 333 A HN 0.879 nan 8.150 nan 0.000 0.410 334 K N 1.419 121.814 120.400 -0.009 0.000 2.276 334 K HA 0.509 4.829 4.320 0.000 0.000 0.283 334 K C -1.262 175.290 176.600 -0.081 0.000 1.044 334 K CA -0.089 56.188 56.287 -0.016 0.000 0.944 334 K CB 0.631 33.157 32.500 0.044 0.000 1.012 334 K HN 0.415 nan 8.250 nan 0.000 0.472 335 V N 7.460 127.331 119.914 -0.071 0.000 2.380 335 V HA 0.204 4.324 4.120 0.000 0.000 0.272 335 V C -0.179 175.981 176.094 0.111 0.000 1.011 335 V CA -0.643 61.613 62.300 -0.074 0.000 0.826 335 V CB -0.651 31.175 31.823 0.006 0.000 1.040 335 V HN 1.010 nan 8.190 nan 0.000 0.441 336 F N 1.092 121.028 119.950 -0.024 0.000 2.640 336 F HA -0.357 4.170 4.527 0.000 0.000 0.227 336 F C 1.654 177.489 175.800 0.058 0.000 1.481 336 F CA 2.123 60.056 58.000 -0.112 0.000 1.964 336 F CB -0.933 37.733 39.000 -0.558 0.000 0.564 336 F HN 0.491 nan 8.300 nan 0.000 0.224 337 D N 0.627 121.344 120.400 0.529 0.000 2.340 337 D HA 0.198 4.838 4.640 0.000 0.000 0.220 337 D C 0.299 176.620 176.300 0.035 0.000 1.039 337 D CA 0.530 54.691 54.000 0.268 0.000 0.866 337 D CB 0.046 41.051 40.800 0.342 0.000 0.913 337 D HN -0.089 nan 8.370 nan 0.000 0.523 338 L N 0.569 121.768 121.223 -0.040 0.000 2.334 338 L HA 0.301 4.641 4.340 0.000 0.000 0.275 338 L C 0.359 177.194 176.870 -0.059 0.000 1.036 338 L CA -0.178 54.580 54.840 -0.136 0.000 0.807 338 L CB 1.882 43.811 42.059 -0.217 0.000 1.231 338 L HN -0.309 nan 8.230 nan 0.000 0.438 339 T N 2.275 116.790 114.554 -0.066 0.000 2.824 339 T HA 0.678 5.028 4.350 0.000 0.000 0.280 339 T C -0.724 173.936 174.700 -0.066 0.000 0.995 339 T CA -0.411 61.659 62.100 -0.051 0.000 1.009 339 T CB 1.387 70.236 68.868 -0.030 0.000 0.955 339 T HN 0.242 nan 8.240 nan 0.000 0.452 340 V N 2.348 122.219 119.914 -0.071 0.000 2.483 340 V HA 0.845 4.965 4.120 0.000 0.000 0.297 340 V C -0.181 175.933 176.094 0.033 0.000 1.027 340 V CA -0.810 61.452 62.300 -0.063 0.000 0.855 340 V CB 1.360 33.094 31.823 -0.148 0.000 0.995 340 V HN 1.098 nan 8.190 nan 0.000 0.424 341 A N 3.146 126.007 122.820 0.068 0.000 2.454 341 A HA 0.964 5.284 4.320 0.000 0.000 0.302 341 A C -0.513 177.134 177.584 0.105 0.000 1.079 341 A CA -0.631 51.477 52.037 0.119 0.000 0.731 341 A CB 2.408 21.438 19.000 0.050 0.000 1.299 341 A HN 0.725 nan 8.150 nan 0.000 0.413 342 T N -0.386 114.225 114.554 0.096 0.000 2.883 342 T HA 0.767 5.117 4.350 0.000 0.000 0.301 342 T C -1.099 173.592 174.700 -0.016 0.000 1.158 342 T CA 0.018 62.142 62.100 0.041 0.000 1.007 342 T CB 1.877 70.779 68.868 0.057 0.000 1.186 342 T HN 1.277 nan 8.240 nan 0.000 0.499 343 T N 1.184 115.722 114.554 -0.027 0.000 2.942 343 T HA 0.630 4.980 4.350 0.000 0.000 0.327 343 T C 0.315 175.003 174.700 -0.021 0.000 1.360 343 T CA 1.092 63.162 62.100 -0.049 0.000 1.055 343 T CB 0.675 69.496 68.868 -0.079 0.000 1.261 343 T HN 1.674 nan 8.240 nan 0.000 0.485 344 G N 2.528 111.323 108.800 -0.010 0.000 2.564 344 G HA2 -0.134 3.826 3.960 0.000 0.000 0.273 344 G HA3 -0.134 3.826 3.960 0.000 0.000 0.273 344 G C -1.109 173.803 174.900 0.021 0.000 1.242 344 G CA 0.151 45.272 45.100 0.035 0.000 0.951 344 G HN 0.875 nan 8.290 nan 0.000 0.564 345 L N 1.710 122.952 121.223 0.032 0.000 2.344 345 L HA 0.586 4.926 4.340 0.000 0.000 0.272 345 L C 0.712 177.557 176.870 -0.042 0.000 1.035 345 L CA -0.395 54.438 54.840 -0.012 0.000 0.807 345 L CB 1.585 43.623 42.059 -0.036 0.000 1.237 345 L HN 1.024 nan 8.230 nan 0.000 0.442 346 N N -0.550 118.112 118.700 -0.063 0.000 2.502 346 N HA 0.240 4.980 4.740 0.000 0.000 0.280 346 N C 0.372 175.776 175.510 -0.177 0.000 1.223 346 N CA -0.641 52.361 53.050 -0.079 0.000 0.966 346 N CB 0.379 38.856 38.487 -0.015 0.000 1.203 346 N HN 0.545 nan 8.380 nan 0.000 0.565 347 E N -0.122 119.962 120.200 -0.193 0.000 2.118 347 E HA -0.201 4.149 4.350 0.000 0.000 0.195 347 E C 1.096 177.623 176.600 -0.122 0.000 0.992 347 E CA 1.322 57.545 56.400 -0.296 0.000 0.804 347 E CB -0.125 29.532 29.700 -0.072 0.000 0.741 347 E HN 0.558 nan 8.360 nan 0.000 0.458 348 K N 0.464 120.842 120.400 -0.037 0.000 2.063 348 K HA -0.141 4.179 4.320 0.000 0.000 0.208 348 K C 2.165 178.751 176.600 -0.023 0.000 1.048 348 K CA 1.221 57.506 56.287 -0.004 0.000 0.928 348 K CB -0.143 32.372 32.500 0.025 0.000 0.713 348 K HN 0.143 nan 8.250 nan 0.000 0.442 349 I N 0.965 121.506 120.570 -0.048 0.000 2.233 349 I HA -0.254 3.916 4.170 0.000 0.000 0.243 349 I C 2.213 178.283 176.117 -0.080 0.000 1.093 349 I CA 1.067 62.335 61.300 -0.053 0.000 1.380 349 I CB -0.295 37.673 38.000 -0.054 0.000 1.067 349 I HN 0.075 nan 8.210 nan 0.000 0.413 350 L N 0.685 121.820 121.223 -0.146 0.000 2.042 350 L HA -0.255 4.085 4.340 0.000 0.000 0.210 350 L C 2.641 179.501 176.870 -0.016 0.000 1.076 350 L CA 1.581 56.318 54.840 -0.171 0.000 0.749 350 L CB -0.558 41.263 42.059 -0.397 0.000 0.893 350 L HN 0.196 nan 8.230 nan 0.000 0.432 351 K N 0.058 120.490 120.400 0.052 0.000 2.057 351 K HA -0.234 4.086 4.320 0.000 0.000 0.207 351 K C 2.348 178.960 176.600 0.021 0.000 1.049 351 K CA 1.352 57.691 56.287 0.087 0.000 0.931 351 K CB -0.056 32.497 32.500 0.089 0.000 0.714 351 K HN 0.108 nan 8.250 nan 0.000 0.440 352 R N 0.617 121.116 120.500 -0.001 0.000 2.091 352 R HA -0.104 4.236 4.340 0.000 0.000 0.238 352 R C 1.866 178.157 176.300 -0.015 0.000 1.136 352 R CA 1.375 57.470 56.100 -0.008 0.000 0.959 352 R CB -0.150 30.143 30.300 -0.011 0.000 0.856 352 R HN 0.211 nan 8.270 nan 0.000 0.437 353 L N 0.530 121.737 121.223 -0.026 0.000 2.599 353 L HA 0.048 4.388 4.340 0.000 0.000 0.230 353 L C 0.432 177.285 176.870 -0.028 0.000 1.141 353 L CA 0.087 54.908 54.840 -0.033 0.000 0.877 353 L CB -0.338 41.689 42.059 -0.054 0.000 1.009 353 L HN 0.331 nan 8.230 nan 0.000 0.447 354 N N 0.623 119.314 118.700 -0.015 0.000 2.747 354 N HA -0.217 4.524 4.740 0.000 0.000 0.249 354 N C -0.372 175.128 175.510 -0.017 0.000 1.107 354 N CA 0.441 53.485 53.050 -0.011 0.000 0.707 354 N CB -1.281 37.197 38.487 -0.015 0.000 1.054 354 N HN 0.309 nan 8.380 nan 0.000 0.555 355 I N 1.283 121.838 120.570 -0.025 0.000 2.342 355 I HA 0.290 4.460 4.170 0.000 0.000 0.291 355 I C -1.673 174.451 176.117 0.011 0.000 1.010 355 I CA -1.779 59.488 61.300 -0.055 0.000 1.308 355 I CB 1.114 38.987 38.000 -0.211 0.000 1.400 355 I HN 0.014 nan 8.210 nan 0.000 0.488 356 P HA 0.170 nan 4.420 nan 0.000 0.276 356 P C -1.561 175.789 177.300 0.083 0.000 1.235 356 P CA 0.153 63.234 63.100 -0.032 0.000 0.772 356 P CB 0.465 32.151 31.700 -0.022 0.000 0.871 357 Y N -0.596 119.697 120.300 -0.013 0.000 2.625 357 Y HA 0.737 5.287 4.550 0.000 0.000 0.338 357 Y C -0.673 175.137 175.900 -0.150 0.000 1.123 357 Y CA -1.237 56.865 58.100 0.004 0.000 1.046 357 Y CB 1.172 39.653 38.460 0.034 0.000 1.299 357 Y HN 0.152 nan 8.280 nan 0.000 0.464 358 E N 1.068 121.133 120.200 -0.225 0.000 2.339 358 E HA 0.666 5.017 4.350 0.000 0.000 0.262 358 E C -1.167 175.207 176.600 -0.378 0.000 0.934 358 E CA -0.987 55.169 56.400 -0.406 0.000 0.802 358 E CB 2.841 32.145 29.700 -0.661 0.000 1.275 358 E HN 0.809 nan 8.360 nan 0.000 0.427 359 V N -2.246 117.620 119.914 -0.079 0.000 3.007 359 V HA 0.848 4.968 4.120 0.000 0.000 0.311 359 V C -0.514 175.734 176.094 0.256 0.000 1.120 359 V CA -0.923 61.450 62.300 0.121 0.000 0.980 359 V CB 1.730 33.660 31.823 0.180 0.000 1.033 359 V HN 0.472 nan 8.190 nan 0.000 0.429 360 V N 0.605 120.679 119.914 0.266 0.000 2.876 360 V HA 0.762 4.882 4.120 0.000 0.000 0.312 360 V C -1.091 175.029 176.094 0.043 0.000 1.085 360 V CA -0.550 61.891 62.300 0.235 0.000 0.945 360 V CB 1.663 33.624 31.823 0.229 0.000 1.017 360 V HN 1.109 nan 8.190 nan 0.000 0.428 361 H N 1.812 120.973 119.070 0.152 0.000 2.638 361 H HA 0.781 5.337 4.556 0.000 0.000 0.317 361 H C -0.720 174.651 175.328 0.073 0.000 1.006 361 H CA -0.504 55.607 56.048 0.104 0.000 1.222 361 H CB 1.884 31.717 29.762 0.118 0.000 1.419 361 H HN 0.661 nan 8.280 nan 0.000 0.489 362 V N 3.826 123.810 119.914 0.117 0.000 2.376 362 V HA 0.213 4.333 4.120 0.000 0.000 0.287 362 V C -0.200 175.917 176.094 0.038 0.000 1.015 362 V CA -0.808 61.536 62.300 0.073 0.000 0.834 362 V CB 1.551 33.398 31.823 0.039 0.000 1.001 362 V HN 0.732 nan 8.190 nan 0.000 0.428 363 Q N 3.454 123.278 119.800 0.040 0.000 2.274 363 Q HA 0.738 5.079 4.340 0.000 0.000 0.256 363 Q C -0.472 175.533 176.000 0.008 0.000 0.927 363 Q CA -0.247 55.561 55.803 0.008 0.000 0.939 363 Q CB 1.520 30.267 28.738 0.015 0.000 1.201 363 Q HN 0.929 nan 8.270 nan 0.000 0.426 364 A N 4.166 126.979 122.820 -0.012 0.000 2.566 364 A HA 0.565 4.885 4.320 0.000 0.000 0.292 364 A C -1.179 176.383 177.584 -0.035 0.000 1.112 364 A CA -0.986 51.043 52.037 -0.014 0.000 0.707 364 A CB 1.407 20.402 19.000 -0.009 0.000 1.302 364 A HN 0.817 nan 8.150 nan 0.000 0.409 365 N N 0.820 119.492 118.700 -0.046 0.000 2.525 365 N HA 0.175 4.915 4.740 0.000 0.000 0.271 365 N C 1.573 177.025 175.510 -0.096 0.000 1.194 365 N CA 0.620 53.617 53.050 -0.089 0.000 0.964 365 N CB 1.424 39.845 38.487 -0.109 0.000 1.126 365 N HN 0.727 nan 8.380 nan 0.000 0.452 366 S N 0.547 116.161 115.700 -0.144 0.000 2.400 366 S HA -0.136 4.334 4.470 0.000 0.000 0.232 366 S C 0.681 175.269 174.600 -0.021 0.000 1.025 366 S CA 0.998 59.142 58.200 -0.095 0.000 0.993 366 S CB -0.563 62.569 63.200 -0.113 0.000 0.808 366 S HN 0.834 nan 8.310 nan 0.000 0.478 367 H N -1.491 117.569 119.070 -0.017 0.000 2.933 367 H HA 0.677 5.233 4.556 0.000 0.000 0.310 367 H C -0.604 174.680 175.328 -0.074 0.000 1.351 367 H CA -0.911 55.118 56.048 -0.032 0.000 1.137 367 H CB 0.953 30.675 29.762 -0.068 0.000 1.853 367 H HN 0.169 nan 8.280 nan 0.000 0.539 368 A N 0.242 123.122 122.820 0.099 0.000 2.567 368 A HA 0.199 4.519 4.320 0.000 0.000 0.240 368 A C 1.500 178.973 177.584 -0.185 0.000 1.053 368 A CA 0.631 52.564 52.037 -0.173 0.000 0.755 368 A CB -0.538 18.114 19.000 -0.580 0.000 0.978 368 A HN 0.871 nan 8.150 nan 0.000 0.507 369 G N 1.083 109.813 108.800 -0.116 0.000 2.534 369 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 369 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 369 G C 0.970 175.899 174.900 0.049 0.000 1.128 369 G CA 1.308 46.395 45.100 -0.021 0.000 0.784 369 G HN 1.062 nan 8.290 nan 0.000 0.542 370 Y N -1.618 118.774 120.300 0.154 0.000 2.561 370 Y HA 0.384 4.935 4.550 0.000 0.000 0.291 370 Y C 0.713 176.712 175.900 0.165 0.000 1.141 370 Y CA -1.605 56.574 58.100 0.132 0.000 1.303 370 Y CB -0.595 37.936 38.460 0.120 0.000 1.015 370 Y HN 0.111 nan 8.280 nan 0.000 0.547 371 Y N 3.014 123.247 120.300 -0.111 0.000 2.334 371 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 371 Y C -2.390 173.557 175.900 0.077 0.000 1.130 371 Y CA -3.444 54.644 58.100 -0.021 0.000 1.163 371 Y CB 1.047 39.393 38.460 -0.190 0.000 1.207 371 Y HN -0.138 nan 8.280 nan 0.000 0.471 372 P HA -0.047 nan 4.420 nan 0.000 0.265 372 P C -0.775 176.591 177.300 0.111 0.000 1.187 372 P CA 0.819 63.811 63.100 -0.179 0.000 0.766 372 P CB 0.335 31.816 31.700 -0.365 0.000 0.820 373 N N -1.624 117.122 118.700 0.077 0.000 2.776 373 N HA -0.181 4.559 4.740 0.000 0.000 0.250 373 N C -0.115 175.419 175.510 0.040 0.000 1.112 373 N CA 0.981 54.083 53.050 0.087 0.000 0.733 373 N CB -1.534 37.014 38.487 0.102 0.000 1.097 373 N HN 0.595 nan 8.380 nan 0.000 0.558 374 A N 0.349 123.101 122.820 -0.113 0.000 2.462 374 A HA 0.484 4.804 4.320 0.000 0.000 0.243 374 A C 0.783 178.229 177.584 -0.230 0.000 1.076 374 A CA 0.809 52.540 52.037 -0.510 0.000 0.773 374 A CB 0.769 19.525 19.000 -0.407 0.000 1.010 374 A HN 0.237 nan 8.150 nan 0.000 0.493 375 T N 2.391 116.809 114.554 -0.226 0.000 2.909 375 T HA 0.633 4.984 4.350 0.000 0.000 0.299 375 T C -3.033 171.606 174.700 -0.101 0.000 1.073 375 T CA -1.563 60.469 62.100 -0.112 0.000 0.999 375 T CB 1.450 70.276 68.868 -0.070 0.000 1.098 375 T HN 0.373 nan 8.240 nan 0.000 0.477 376 P HA 0.296 nan 4.420 nan 0.000 0.268 376 P C -1.224 176.033 177.300 -0.072 0.000 1.205 376 P CA -0.303 62.761 63.100 -0.059 0.000 0.771 376 P CB 0.527 32.206 31.700 -0.034 0.000 0.858 377 V N 4.623 124.495 119.914 -0.070 0.000 2.378 377 V HA 0.252 4.372 4.120 0.000 0.000 0.288 377 V C -0.152 175.892 176.094 -0.083 0.000 1.016 377 V CA -0.663 61.592 62.300 -0.076 0.000 0.840 377 V CB 1.439 33.228 31.823 -0.056 0.000 0.994 377 V HN 0.354 nan 8.190 nan 0.000 0.431 378 L N 7.454 128.600 121.223 -0.128 0.000 2.257 378 L HA 0.624 4.964 4.340 0.000 0.000 0.290 378 L C -0.486 176.321 176.870 -0.104 0.000 1.044 378 L CA 0.349 55.106 54.840 -0.140 0.000 0.810 378 L CB 0.715 42.594 42.059 -0.299 0.000 1.193 378 L HN 0.527 nan 8.230 nan 0.000 0.425 379 I N 5.318 125.854 120.570 -0.057 0.000 2.378 379 I HA 0.396 4.566 4.170 0.000 0.000 0.291 379 I C -0.254 175.833 176.117 -0.051 0.000 0.992 379 I CA -0.675 60.595 61.300 -0.050 0.000 1.154 379 I CB 1.498 39.474 38.000 -0.040 0.000 1.315 379 I HN 0.553 nan 8.210 nan 0.000 0.448 380 K N 6.815 127.165 120.400 -0.084 0.000 2.265 380 K HA 0.549 4.869 4.320 0.000 0.000 0.267 380 K C -1.641 174.909 176.600 -0.084 0.000 0.994 380 K CA -0.662 55.514 56.287 -0.184 0.000 0.860 380 K CB 1.489 33.835 32.500 -0.258 0.000 1.099 380 K HN 0.437 nan 8.250 nan 0.000 0.448 381 L N 6.408 127.616 121.223 -0.026 0.000 2.341 381 L HA 0.523 4.864 4.340 0.000 0.000 0.278 381 L C -1.208 175.802 176.870 0.234 0.000 1.005 381 L CA -0.488 54.402 54.840 0.084 0.000 0.818 381 L CB 1.381 43.478 42.059 0.064 0.000 1.259 381 L HN 0.610 nan 8.230 nan 0.000 0.418 382 I N 5.940 126.643 120.570 0.221 0.000 2.433 382 I HA 0.571 4.741 4.170 0.000 0.000 0.292 382 I C -0.876 175.449 176.117 0.347 0.000 1.001 382 I CA -0.610 60.822 61.300 0.220 0.000 1.119 382 I CB 1.336 39.371 38.000 0.058 0.000 1.289 382 I HN 0.622 nan 8.210 nan 0.000 0.438 383 F N 3.473 123.533 119.950 0.183 0.000 2.741 383 F HA 0.456 4.984 4.527 0.000 0.000 0.313 383 F C -1.168 174.674 175.800 0.070 0.000 1.153 383 F CA -1.128 56.864 58.000 -0.012 0.000 0.931 383 F CB 1.168 40.137 39.000 -0.051 0.000 1.335 383 F HN 0.300 nan 8.300 nan 0.000 0.460 384 N N 2.062 120.752 118.700 -0.016 0.000 2.444 384 N HA 0.119 4.859 4.740 0.000 0.000 0.271 384 N C 0.420 176.054 175.510 0.207 0.000 1.069 384 N CA -0.132 52.970 53.050 0.087 0.000 0.965 384 N CB 1.758 40.239 38.487 -0.010 0.000 1.092 384 N HN 0.944 nan 8.380 nan 0.000 0.476 385 K N 2.872 123.350 120.400 0.130 0.000 2.147 385 K HA -0.114 4.206 4.320 0.000 0.000 0.205 385 K C 0.316 177.001 176.600 0.141 0.000 1.049 385 K CA 1.335 57.725 56.287 0.172 0.000 0.936 385 K CB 0.320 32.861 32.500 0.068 0.000 0.722 385 K HN 0.567 nan 8.250 nan 0.000 0.446 386 D N -0.494 119.963 120.400 0.095 0.000 2.144 386 D HA -0.092 4.548 4.640 0.000 0.000 0.207 386 D C 2.011 178.344 176.300 0.055 0.000 0.970 386 D CA 1.553 55.591 54.000 0.064 0.000 0.853 386 D CB -0.114 40.715 40.800 0.048 0.000 1.007 386 D HN 0.267 nan 8.370 nan 0.000 0.469 387 S N -0.782 114.948 115.700 0.050 0.000 2.456 387 S HA 0.244 4.714 4.470 0.000 0.000 0.224 387 S C 1.873 176.482 174.600 0.015 0.000 1.035 387 S CA 0.983 59.197 58.200 0.023 0.000 0.940 387 S CB 0.533 63.737 63.200 0.007 0.000 0.799 387 S HN 0.337 nan 8.310 nan 0.000 0.508 388 G N 1.657 110.484 108.800 0.046 0.000 2.176 388 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 388 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 388 G C 0.008 174.884 174.900 -0.039 0.000 0.979 388 G CA 0.300 45.416 45.100 0.026 0.000 0.641 388 G HN 0.809 nan 8.290 nan 0.000 0.530 389 K N 0.725 121.069 120.400 -0.095 0.000 2.530 389 K HA 0.237 4.558 4.320 0.000 0.000 0.280 389 K C 0.602 177.038 176.600 -0.275 0.000 1.004 389 K CA -0.043 56.128 56.287 -0.194 0.000 1.071 389 K CB -0.006 32.328 32.500 -0.277 0.000 0.876 389 K HN 0.326 nan 8.250 nan 0.000 0.487 390 I N 5.866 126.337 120.570 -0.166 0.000 2.352 390 I HA 0.008 4.178 4.170 0.000 0.000 0.290 390 I C 0.209 176.271 176.117 -0.092 0.000 1.036 390 I CA -0.463 60.782 61.300 -0.092 0.000 1.336 390 I CB 0.587 38.572 38.000 -0.026 0.000 1.407 390 I HN 0.713 nan 8.210 nan 0.000 0.497 391 Y N 4.544 124.901 120.300 0.095 0.000 2.476 391 Y HA 0.336 4.887 4.550 0.000 0.000 0.283 391 Y C 1.377 177.289 175.900 0.019 0.000 1.109 391 Y CA -0.074 58.053 58.100 0.045 0.000 1.246 391 Y CB 0.168 38.633 38.460 0.008 0.000 1.068 391 Y HN 0.639 nan 8.280 nan 0.000 0.552 392 G N -1.342 107.552 108.800 0.158 0.000 2.338 392 G HA2 0.605 4.565 3.960 0.000 0.000 0.295 392 G HA3 0.605 4.565 3.960 0.000 0.000 0.295 392 G C -1.964 172.965 174.900 0.048 0.000 1.461 392 G CA -0.219 44.927 45.100 0.076 0.000 0.817 392 G HN 0.257 nan 8.290 nan 0.000 0.556 393 A N -0.355 122.474 122.820 0.015 0.000 2.594 393 A HA 0.908 5.228 4.320 0.000 0.000 0.295 393 A C -0.935 176.645 177.584 -0.007 0.000 1.071 393 A CA -0.535 51.502 52.037 -0.001 0.000 0.685 393 A CB 1.922 20.914 19.000 -0.014 0.000 1.285 393 A HN 0.796 nan 8.150 nan 0.000 0.405 394 Q N -0.210 119.581 119.800 -0.014 0.000 2.389 394 Q HA 0.763 5.103 4.340 0.000 0.000 0.277 394 Q C -0.973 175.010 176.000 -0.028 0.000 1.082 394 Q CA -0.678 55.122 55.803 -0.004 0.000 0.810 394 Q CB 2.704 31.449 28.738 0.011 0.000 1.374 394 Q HN 0.763 nan 8.270 nan 0.000 0.422 395 T N 1.299 115.836 114.554 -0.028 0.000 2.923 395 T HA 0.765 5.116 4.350 0.000 0.000 0.311 395 T C -2.109 172.548 174.700 -0.072 0.000 1.183 395 T CA -0.554 61.511 62.100 -0.057 0.000 1.020 395 T CB 0.910 69.749 68.868 -0.048 0.000 1.165 395 T HN 0.484 nan 8.240 nan 0.000 0.482 396 L N 1.318 122.470 121.223 -0.119 0.000 2.540 396 L HA 1.100 5.441 4.340 0.000 0.000 0.256 396 L C -0.136 176.646 176.870 -0.147 0.000 1.001 396 L CA -0.480 54.281 54.840 -0.131 0.000 0.843 396 L CB 1.444 43.408 42.059 -0.157 0.000 1.436 396 L HN 1.129 nan 8.230 nan 0.000 0.410 397 G N 0.273 108.998 108.800 -0.125 0.000 2.359 397 G HA2 0.197 4.157 3.960 0.000 0.000 0.293 397 G HA3 0.197 4.157 3.960 0.000 0.000 0.293 397 G C -0.473 174.372 174.900 -0.092 0.000 1.300 397 G CA -0.390 44.643 45.100 -0.112 0.000 0.888 397 G HN 0.693 nan 8.290 nan 0.000 0.541 398 R N -0.526 119.930 120.500 -0.073 0.000 2.161 398 R HA 0.260 4.600 4.340 0.000 0.000 0.213 398 R C -0.003 176.284 176.300 -0.022 0.000 1.055 398 R CA 1.322 57.393 56.100 -0.048 0.000 0.996 398 R CB 0.220 30.503 30.300 -0.028 0.000 0.901 398 R HN 0.544 nan 8.270 nan 0.000 0.456 399 D N -2.733 117.653 120.400 -0.023 0.000 2.717 399 D HA 0.279 4.919 4.640 0.000 0.000 0.223 399 D C -0.200 176.099 176.300 -0.002 0.000 1.240 399 D CA 0.426 54.426 54.000 -0.001 0.000 0.801 399 D CB 1.504 42.316 40.800 0.020 0.000 1.556 399 D HN 0.061 nan 8.370 nan 0.000 0.462 400 G N 0.698 109.508 108.800 0.017 0.000 2.136 400 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 400 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 400 G C 0.916 175.816 174.900 0.001 0.000 0.989 400 G CA 0.457 45.571 45.100 0.022 0.000 0.682 400 G HN 0.558 nan 8.290 nan 0.000 0.522 401 V N 1.317 121.225 119.914 -0.010 0.000 2.500 401 V HA -0.024 4.096 4.120 0.000 0.000 0.243 401 V C 2.754 178.839 176.094 -0.015 0.000 1.039 401 V CA 2.315 64.602 62.300 -0.022 0.000 1.053 401 V CB -0.228 31.575 31.823 -0.033 0.000 0.695 401 V HN 0.623 nan 8.190 nan 0.000 0.463 402 D N 1.064 121.460 120.400 -0.007 0.000 2.117 402 D HA -0.279 4.361 4.640 0.000 0.000 0.197 402 D C 1.952 178.243 176.300 -0.015 0.000 0.987 402 D CA 1.623 55.619 54.000 -0.007 0.000 0.829 402 D CB -0.373 40.426 40.800 -0.000 0.000 0.961 402 D HN 0.433 nan 8.370 nan 0.000 0.460 403 K N 0.154 120.550 120.400 -0.006 0.000 2.032 403 K HA -0.140 4.180 4.320 0.000 0.000 0.209 403 K C 0.881 177.469 176.600 -0.020 0.000 1.048 403 K CA 0.685 56.967 56.287 -0.007 0.000 0.927 403 K CB 0.183 32.691 32.500 0.013 0.000 0.712 403 K HN -0.095 nan 8.250 nan 0.000 0.441 407 V N 1.785 121.655 119.914 -0.072 0.000 2.295 407 V HA -0.162 3.958 4.120 0.000 0.000 0.246 407 V C 2.457 178.501 176.094 -0.084 0.000 1.049 407 V CA 1.580 63.837 62.300 -0.071 0.000 1.024 407 V CB -0.403 31.387 31.823 -0.055 0.000 0.648 407 V HN 0.217 nan 8.190 nan 0.000 0.447 408 I N 0.412 120.933 120.570 -0.082 0.000 2.252 408 I HA -0.212 3.958 4.170 0.000 0.000 0.245 408 I C 2.639 178.693 176.117 -0.105 0.000 1.102 408 I CA 1.467 62.716 61.300 -0.085 0.000 1.385 408 I CB -0.595 37.363 38.000 -0.070 0.000 1.064 408 I HN 0.273 nan 8.210 nan 0.000 0.414 409 A N 0.199 122.943 122.820 -0.127 0.000 1.972 409 A HA -0.192 4.128 4.320 0.000 0.000 0.219 409 A C 2.363 179.820 177.584 -0.212 0.000 1.169 409 A CA 2.336 54.265 52.037 -0.180 0.000 0.635 409 A CB -1.000 17.870 19.000 -0.216 0.000 0.810 409 A HN 0.396 nan 8.150 nan 0.000 0.446 410 T N 0.119 114.570 114.554 -0.171 0.000 2.777 410 T HA 0.033 4.383 4.350 0.000 0.000 0.266 410 T C 2.261 176.880 174.700 -0.136 0.000 1.040 410 T CA 1.425 63.431 62.100 -0.158 0.000 1.141 410 T CB -0.404 68.395 68.868 -0.115 0.000 0.868 410 T HN 0.591 nan 8.240 nan 0.000 0.444 411 A N 1.247 124.000 122.820 -0.111 0.000 1.902 411 A HA -0.030 4.290 4.320 0.000 0.000 0.217 411 A C 2.273 179.809 177.584 -0.080 0.000 1.181 411 A CA 1.247 53.231 52.037 -0.088 0.000 0.623 411 A CB -0.797 18.153 19.000 -0.084 0.000 0.818 411 A HN 0.524 nan 8.150 nan 0.000 0.443 412 I N -0.744 119.767 120.570 -0.097 0.000 2.179 412 I HA -0.252 3.918 4.170 0.000 0.000 0.242 412 I C 2.506 178.567 176.117 -0.093 0.000 1.088 412 I CA 1.521 62.785 61.300 -0.059 0.000 1.357 412 I CB -0.287 37.675 38.000 -0.063 0.000 1.051 412 I HN 0.252 nan 8.210 nan 0.000 0.409 413 K N 0.804 121.009 120.400 -0.326 0.000 2.211 413 K HA -0.042 4.278 4.320 0.000 0.000 0.203 413 K C 1.861 178.379 176.600 -0.137 0.000 1.050 413 K CA 1.182 57.144 56.287 -0.542 0.000 0.945 413 K CB -0.035 32.096 32.500 -0.614 0.000 0.732 413 K HN 0.294 nan 8.250 nan 0.000 0.451 414 A N 1.012 123.784 122.820 -0.081 0.000 2.259 414 A HA -0.006 4.315 4.320 0.000 0.000 0.208 414 A C -0.024 177.575 177.584 0.026 0.000 1.201 414 A CA 0.331 52.358 52.037 -0.018 0.000 0.824 414 A CB -0.529 18.448 19.000 -0.039 0.000 0.838 414 A HN 0.563 nan 8.150 nan 0.000 0.485 415 N N -1.418 117.324 118.700 0.070 0.000 2.741 415 N HA -0.139 4.601 4.740 0.000 0.000 0.250 415 N C -0.436 175.086 175.510 0.020 0.000 1.115 415 N CA 0.508 53.605 53.050 0.079 0.000 0.724 415 N CB -1.566 36.967 38.487 0.077 0.000 1.090 415 N HN 0.536 nan 8.380 nan 0.000 0.558 416 L N 0.248 121.468 121.223 -0.006 0.000 2.453 416 L HA 0.392 4.732 4.340 0.000 0.000 0.261 416 L C 1.503 178.347 176.870 -0.044 0.000 1.179 416 L CA -0.107 54.713 54.840 -0.033 0.000 0.813 416 L CB 0.631 42.659 42.059 -0.052 0.000 1.110 416 L HN 0.228 nan 8.230 nan 0.000 0.466 417 T N -2.643 111.874 114.554 -0.061 0.000 2.922 417 T HA 0.299 4.650 4.350 0.000 0.000 0.281 417 T C 1.118 175.747 174.700 -0.119 0.000 1.005 417 T CA -0.287 61.766 62.100 -0.078 0.000 0.982 417 T CB 1.489 70.318 68.868 -0.066 0.000 1.158 417 T HN 0.410 nan 8.240 nan 0.000 0.566 418 V N -0.296 119.521 119.914 -0.161 0.000 2.594 418 V HA -0.015 4.105 4.120 0.000 0.000 0.253 418 V C 2.213 178.172 176.094 -0.225 0.000 1.069 418 V CA 1.304 63.456 62.300 -0.248 0.000 1.082 418 V CB -1.477 30.069 31.823 -0.462 0.000 0.680 418 V HN 0.780 nan 8.190 nan 0.000 0.469 419 L N 0.194 121.318 121.223 -0.165 0.000 2.376 419 L HA 0.002 4.342 4.340 0.000 0.000 0.219 419 L C 2.159 178.946 176.870 -0.140 0.000 1.133 419 L CA 1.202 55.961 54.840 -0.135 0.000 0.816 419 L CB -0.610 41.403 42.059 -0.076 0.000 0.933 419 L HN 0.326 nan 8.230 nan 0.000 0.449 420 D N -0.281 120.039 120.400 -0.133 0.000 2.327 420 D HA 0.008 4.648 4.640 0.000 0.000 0.205 420 D C 2.367 178.574 176.300 -0.155 0.000 0.989 420 D CA 0.546 54.474 54.000 -0.121 0.000 0.873 420 D CB 0.279 41.027 40.800 -0.088 0.000 0.955 420 D HN 0.286 nan 8.370 nan 0.000 0.515 421 L N 1.098 122.209 121.223 -0.187 0.000 2.042 421 L HA -0.132 4.208 4.340 0.000 0.000 0.210 421 L C -0.505 176.205 176.870 -0.268 0.000 1.076 421 L CA 1.349 56.068 54.840 -0.200 0.000 0.749 421 L CB -1.656 40.285 42.059 -0.198 0.000 0.893 421 L HN 0.000 nan 8.230 nan 0.000 0.432 422 P HA -0.171 nan 4.420 nan 0.000 0.221 422 P C 0.740 177.836 177.300 -0.340 0.000 1.145 422 P CA 1.409 64.100 63.100 -0.683 0.000 0.795 422 P CB 0.012 31.040 31.700 -1.120 0.000 0.775 423 D N -1.702 118.570 120.400 -0.213 0.000 2.340 423 D HA 0.061 4.701 4.640 0.000 0.000 0.217 423 D C 0.138 176.391 176.300 -0.078 0.000 1.081 423 D CA -0.005 53.929 54.000 -0.110 0.000 0.842 423 D CB -0.397 40.352 40.800 -0.085 0.000 0.934 423 D HN 0.041 nan 8.370 nan 0.000 0.511 424 L N 1.853 123.021 121.223 -0.093 0.000 2.385 424 L HA 0.172 4.512 4.340 0.000 0.000 0.281 424 L C 0.550 177.396 176.870 -0.039 0.000 1.106 424 L CA -0.045 54.757 54.840 -0.064 0.000 0.856 424 L CB 0.595 42.609 42.059 -0.073 0.000 1.186 424 L HN 0.051 nan 8.230 nan 0.000 0.453 425 E N 5.118 125.305 120.200 -0.022 0.000 1.932 425 E HA 0.300 4.650 4.350 0.000 0.000 0.275 425 E C -0.703 175.899 176.600 0.003 0.000 1.159 425 E CA -0.314 56.085 56.400 -0.002 0.000 0.905 425 E CB 0.445 30.147 29.700 0.004 0.000 1.059 425 E HN 0.491 nan 8.360 nan 0.000 0.400 426 L N 1.890 123.121 121.223 0.014 0.000 2.397 426 L HA 0.402 4.742 4.340 0.000 0.000 0.266 426 L C 0.300 177.199 176.870 0.048 0.000 1.040 426 L CA -1.177 53.673 54.840 0.017 0.000 0.800 426 L CB 1.523 43.589 42.059 0.012 0.000 1.324 426 L HN 0.299 nan 8.230 nan 0.000 0.469 427 S N 0.059 115.781 115.700 0.035 0.000 2.455 427 S HA 0.213 4.683 4.470 0.000 0.000 0.278 427 S C -0.886 173.797 174.600 0.139 0.000 1.216 427 S CA -0.139 58.080 58.200 0.032 0.000 1.055 427 S CB -0.282 62.879 63.200 -0.065 0.000 0.939 427 S HN 0.416 nan 8.310 nan 0.000 0.494 428 Y N 2.691 122.998 120.300 0.012 0.000 2.338 428 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 428 Y C -0.383 175.554 175.900 0.062 0.000 0.965 428 Y CA -0.658 57.471 58.100 0.048 0.000 1.208 428 Y CB 0.377 38.865 38.460 0.048 0.000 1.132 428 Y HN 0.748 nan 8.280 nan 0.000 0.469 429 A N 6.475 129.135 122.820 -0.266 0.000 2.556 429 A HA 0.577 4.897 4.320 0.000 0.000 0.294 429 A C -2.529 174.846 177.584 -0.349 0.000 1.091 429 A CA -1.942 49.803 52.037 -0.488 0.000 0.704 429 A CB 1.456 20.384 19.000 -0.119 0.000 1.300 429 A HN 0.532 nan 8.150 nan 0.000 0.406 430 P HA -0.157 nan 4.420 nan 0.000 0.217 430 P C -1.548 175.222 177.300 -0.884 0.000 1.158 430 P CA 2.184 65.032 63.100 -0.420 0.000 0.887 430 P CB -0.684 30.846 31.700 -0.284 0.000 0.792 431 P HA -0.093 nan 4.420 nan 0.000 0.226 431 P C 0.713 177.324 177.300 -1.147 0.000 1.153 431 P CA 1.369 63.492 63.100 -1.628 0.000 0.777 431 P CB -0.326 30.400 31.700 -1.623 0.000 0.794 432 Y N -2.623 117.519 120.300 -0.263 0.000 2.607 432 Y HA 0.358 4.908 4.550 0.000 0.000 0.276 432 Y C 1.517 177.467 175.900 0.084 0.000 1.117 432 Y CA 0.216 58.285 58.100 -0.053 0.000 1.273 432 Y CB 0.193 38.617 38.460 -0.059 0.000 1.282 432 Y HN -0.155 nan 8.280 nan 0.000 0.514 433 S N -1.890 113.986 115.700 0.294 0.000 2.873 433 S HA 0.692 5.162 4.470 0.000 0.000 0.303 433 S C -1.115 173.649 174.600 0.274 0.000 1.222 433 S CA -0.550 57.810 58.200 0.265 0.000 0.923 433 S CB 0.849 64.192 63.200 0.239 0.000 1.286 433 S HN -0.063 nan 8.310 nan 0.000 0.571 434 S N 0.267 115.965 115.700 -0.003 0.000 2.638 434 S HA 0.711 5.181 4.470 0.000 0.000 0.302 434 S C 1.082 175.145 174.600 -0.894 0.000 1.096 434 S CA -0.047 57.933 58.200 -0.365 0.000 0.953 434 S CB 1.412 64.516 63.200 -0.161 0.000 1.107 434 S HN 1.001 nan 8.310 nan 0.000 0.503 435 A N 1.112 123.240 122.820 -1.153 0.000 1.986 435 A HA -0.065 4.255 4.320 0.000 0.000 0.220 435 A C 0.536 177.943 177.584 -0.296 0.000 1.171 435 A CA 1.501 53.069 52.037 -0.782 0.000 0.640 435 A CB -0.300 18.475 19.000 -0.374 0.000 0.811 435 A HN 0.636 nan 8.150 nan 0.000 0.451 436 K N 0.745 121.028 120.400 -0.194 0.000 2.425 436 K HA 0.311 4.632 4.320 0.000 0.000 0.259 436 K C -1.372 175.196 176.600 -0.052 0.000 0.978 436 K CA -0.528 55.730 56.287 -0.049 0.000 0.883 436 K CB 1.403 33.925 32.500 0.037 0.000 1.110 436 K HN 0.317 nan 8.250 nan 0.000 0.436 437 D N 3.101 123.481 120.400 -0.034 0.000 2.449 437 D HA -0.006 4.634 4.640 0.000 0.000 0.236 437 D C -1.471 174.826 176.300 -0.005 0.000 1.149 437 D CA -1.361 52.628 54.000 -0.017 0.000 0.878 437 D CB 0.922 41.719 40.800 -0.005 0.000 1.198 437 D HN 0.172 nan 8.370 nan 0.000 0.446 438 P HA -0.265 nan 4.420 nan 0.000 0.222 438 P C 1.205 178.494 177.300 -0.018 0.000 1.155 438 P CA 0.936 64.030 63.100 -0.010 0.000 0.890 438 P CB 0.136 31.826 31.700 -0.016 0.000 0.790 439 V N -1.344 118.553 119.914 -0.029 0.000 2.307 439 V HA -0.203 3.917 4.120 0.000 0.000 0.245 439 V C 1.222 177.270 176.094 -0.077 0.000 1.045 439 V CA 1.333 63.601 62.300 -0.053 0.000 1.024 439 V CB -1.357 30.432 31.823 -0.056 0.000 0.651 439 V HN 0.211 nan 8.190 nan 0.000 0.449 443 G N -0.269 108.437 108.800 -0.156 0.000 2.421 443 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 443 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 443 G C 1.133 175.883 174.900 -0.250 0.000 1.171 443 G CA 1.829 46.775 45.100 -0.257 0.000 0.775 443 G HN 0.567 nan 8.290 nan 0.000 0.543 444 Y N 1.348 121.566 120.300 -0.136 0.000 2.145 444 Y HA 0.012 4.562 4.550 0.000 0.000 0.286 444 Y C 3.180 178.967 175.900 -0.187 0.000 1.145 444 Y CA 0.823 58.838 58.100 -0.141 0.000 1.148 444 Y CB -0.648 37.739 38.460 -0.122 0.000 0.981 444 Y HN 0.264 nan 8.280 nan 0.000 0.507 445 A N -0.012 122.787 122.820 -0.034 0.000 1.883 445 A HA -0.178 4.142 4.320 0.000 0.000 0.217 445 A C 2.465 179.984 177.584 -0.108 0.000 1.186 445 A CA 2.134 54.098 52.037 -0.123 0.000 0.624 445 A CB -1.301 17.657 19.000 -0.070 0.000 0.822 445 A HN 0.411 nan 8.150 nan 0.000 0.444 446 A N -0.706 121.988 122.820 -0.210 0.000 1.898 446 A HA -0.034 4.287 4.320 0.000 0.000 0.216 446 A C 2.428 179.792 177.584 -0.367 0.000 1.181 446 A CA 1.965 53.696 52.037 -0.511 0.000 0.620 446 A CB -0.876 17.492 19.000 -1.054 0.000 0.819 446 A HN 0.458 nan 8.150 nan 0.000 0.442 447 S N 0.855 116.414 115.700 -0.234 0.000 2.383 447 S HA -0.167 4.303 4.470 0.000 0.000 0.229 447 S C 1.823 176.466 174.600 0.072 0.000 1.030 447 S CA 1.354 59.505 58.200 -0.081 0.000 1.002 447 S CB -0.478 62.688 63.200 -0.055 0.000 0.829 447 S HN 0.653 nan 8.310 nan 0.000 0.467 448 N N 1.257 120.006 118.700 0.081 0.000 2.289 448 N HA 0.035 4.775 4.740 0.000 0.000 0.184 448 N C 1.584 177.232 175.510 0.230 0.000 1.016 448 N CA 0.845 54.027 53.050 0.220 0.000 0.872 448 N CB -0.303 38.230 38.487 0.078 0.000 0.973 448 N HN 0.412 nan 8.380 nan 0.000 0.433 449 I N 0.178 120.851 120.570 0.171 0.000 2.233 449 I HA -0.167 4.003 4.170 0.000 0.000 0.243 449 I C 2.113 178.354 176.117 0.205 0.000 1.093 449 I CA 0.517 61.951 61.300 0.223 0.000 1.380 449 I CB -0.147 38.066 38.000 0.354 0.000 1.067 449 I HN -0.139 nan 8.210 nan 0.000 0.413 450 V N 0.745 120.779 119.914 0.199 0.000 2.332 450 V HA -0.304 3.816 4.120 0.000 0.000 0.248 450 V C 1.616 177.763 176.094 0.089 0.000 1.055 450 V CA 1.964 64.356 62.300 0.154 0.000 1.038 450 V CB -0.617 31.264 31.823 0.096 0.000 0.651 450 V HN 0.421 nan 8.190 nan 0.000 0.450 451 D N -0.342 120.119 120.400 0.100 0.000 2.349 451 D HA 0.147 4.787 4.640 0.000 0.000 0.224 451 D C 1.758 177.949 176.300 -0.181 0.000 1.029 451 D CA 1.050 55.063 54.000 0.021 0.000 0.879 451 D CB 0.274 41.198 40.800 0.208 0.000 0.906 451 D HN 0.545 nan 8.370 nan 0.000 0.528 452 G N 0.669 109.433 108.800 -0.059 0.000 2.143 452 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 452 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 452 G C 0.730 175.552 174.900 -0.130 0.000 0.991 452 G CA 0.070 45.111 45.100 -0.098 0.000 0.689 452 G HN 0.303 nan 8.290 nan 0.000 0.522 453 F N -0.659 119.355 119.950 0.107 0.000 2.407 453 F HA 0.446 4.973 4.527 0.000 0.000 0.299 453 F C 1.527 177.436 175.800 0.182 0.000 1.097 453 F CA 1.287 59.370 58.000 0.139 0.000 1.422 453 F CB 0.416 39.520 39.000 0.174 0.000 1.067 453 F HN 0.262 nan 8.300 nan 0.000 0.539 454 V N -0.858 119.251 119.914 0.324 0.000 3.012 454 V HA 0.409 4.529 4.120 0.000 0.000 0.307 454 V C -1.694 174.509 176.094 0.182 0.000 1.166 454 V CA -0.789 61.676 62.300 0.275 0.000 0.974 454 V CB 2.252 34.315 31.823 0.399 0.000 1.040 454 V HN -0.173 nan 8.190 nan 0.000 0.428 455 D N 2.171 122.655 120.400 0.140 0.000 2.342 455 D HA 0.812 5.452 4.640 0.000 0.000 0.243 455 D C -0.525 175.847 176.300 0.121 0.000 1.019 455 D CA 0.244 54.309 54.000 0.108 0.000 0.864 455 D CB 2.450 43.290 40.800 0.066 0.000 1.315 455 D HN 0.925 nan 8.370 nan 0.000 0.468 456 T N -1.346 113.281 114.554 0.122 0.000 2.883 456 T HA 0.728 5.078 4.350 0.000 0.000 0.296 456 T C -0.296 174.479 174.700 0.124 0.000 1.117 456 T CA -0.746 61.438 62.100 0.139 0.000 1.006 456 T CB 1.127 70.089 68.868 0.156 0.000 1.191 456 T HN 0.313 nan 8.240 nan 0.000 0.508 457 V N -1.227 118.764 119.914 0.129 0.000 3.102 457 V HA 0.775 4.895 4.120 0.000 0.000 0.312 457 V C -1.018 175.076 176.094 0.000 0.000 1.135 457 V CA -1.126 61.208 62.300 0.055 0.000 1.022 457 V CB 1.913 33.780 31.823 0.073 0.000 1.056 457 V HN 0.980 nan 8.190 nan 0.000 0.436 458 Q N 1.627 121.320 119.800 -0.179 0.000 2.193 458 Q HA 0.279 4.619 4.340 0.000 0.000 0.246 458 Q C 1.129 176.954 176.000 -0.292 0.000 0.959 458 Q CA -0.325 55.300 55.803 -0.297 0.000 0.904 458 Q CB 1.493 29.770 28.738 -0.769 0.000 1.238 458 Q HN 1.092 nan 8.270 nan 0.000 0.469 459 W N 2.101 123.344 121.300 -0.094 0.000 2.305 459 W HA -0.277 4.383 4.660 0.000 0.000 0.308 459 W C 1.031 177.589 176.519 0.065 0.000 1.226 459 W CA 2.092 59.476 57.345 0.066 0.000 1.253 459 W CB -0.976 28.507 29.460 0.038 0.000 1.146 459 W HN 0.878 nan 8.180 nan 0.000 0.507 460 H N -0.730 117.819 119.070 -0.868 0.000 2.547 460 H HA 0.262 4.818 4.556 0.000 0.000 0.266 460 H C 1.409 176.517 175.328 -0.366 0.000 0.988 460 H CA 1.202 56.746 56.048 -0.839 0.000 1.147 460 H CB -0.660 28.192 29.762 -1.516 0.000 1.365 460 H HN 0.301 nan 8.280 nan 0.000 0.589 461 E N -0.251 119.683 120.200 -0.443 0.000 2.372 461 E HA 0.062 4.413 4.350 0.000 0.000 0.201 461 E C 1.341 177.845 176.600 -0.160 0.000 0.938 461 E CA 0.243 56.498 56.400 -0.241 0.000 0.944 461 E CB 0.220 29.750 29.700 -0.283 0.000 0.937 461 E HN 0.314 nan 8.360 nan 0.000 0.495 462 I N 2.360 122.857 120.570 -0.123 0.000 2.226 462 I HA -0.249 3.922 4.170 0.000 0.000 0.245 462 I C 1.485 177.525 176.117 -0.128 0.000 1.100 462 I CA 1.618 62.830 61.300 -0.147 0.000 1.374 462 I CB -0.113 37.821 38.000 -0.110 0.000 1.057 462 I HN -0.013 nan 8.210 nan 0.000 0.413 463 D N 0.213 120.602 120.400 -0.019 0.000 2.097 463 D HA -0.249 4.391 4.640 0.000 0.000 0.195 463 D C 2.257 178.528 176.300 -0.048 0.000 0.989 463 D CA 1.365 55.360 54.000 -0.007 0.000 0.827 463 D CB -0.358 40.494 40.800 0.086 0.000 0.966 463 D HN 0.384 nan 8.370 nan 0.000 0.456 464 R N 0.677 121.147 120.500 -0.051 0.000 2.091 464 R HA -0.116 4.224 4.340 0.000 0.000 0.238 464 R C 2.543 178.786 176.300 -0.094 0.000 1.136 464 R CA 0.886 56.951 56.100 -0.059 0.000 0.959 464 R CB -0.316 29.953 30.300 -0.052 0.000 0.856 464 R HN 0.137 nan 8.270 nan 0.000 0.437 465 I N 0.219 120.693 120.570 -0.161 0.000 2.163 465 I HA -0.293 3.877 4.170 0.000 0.000 0.243 465 I C 2.275 178.267 176.117 -0.209 0.000 1.085 465 I CA 1.208 62.359 61.300 -0.248 0.000 1.347 465 I CB -0.195 37.490 38.000 -0.526 0.000 1.044 465 I HN 0.052 nan 8.210 nan 0.000 0.408 466 V N 0.588 120.384 119.914 -0.196 0.000 2.332 466 V HA -0.295 3.826 4.120 0.000 0.000 0.248 466 V C 2.315 178.368 176.094 -0.067 0.000 1.055 466 V CA 1.941 64.166 62.300 -0.127 0.000 1.038 466 V CB -0.707 31.042 31.823 -0.124 0.000 0.651 466 V HN 0.450 nan 8.190 nan 0.000 0.450 467 E N 0.261 120.426 120.200 -0.057 0.000 2.209 467 E HA -0.165 4.185 4.350 0.000 0.000 0.196 467 E C 0.921 177.509 176.600 -0.019 0.000 0.993 467 E CA 1.010 57.392 56.400 -0.030 0.000 0.819 467 E CB -0.118 29.567 29.700 -0.024 0.000 0.745 467 E HN 0.595 nan 8.360 nan 0.000 0.477 468 N N -0.664 118.020 118.700 -0.026 0.000 2.458 468 N HA 0.105 4.845 4.740 0.000 0.000 0.274 468 N C 0.280 175.798 175.510 0.015 0.000 1.242 468 N CA 0.576 53.622 53.050 -0.007 0.000 0.904 468 N CB 1.605 40.084 38.487 -0.013 0.000 1.206 468 N HN 0.226 nan 8.380 nan 0.000 0.510 469 G N -0.281 108.535 108.800 0.027 0.000 2.176 469 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 469 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 469 G C 0.495 175.469 174.900 0.123 0.000 0.986 469 G CA -0.262 44.880 45.100 0.070 0.000 0.643 469 G HN 0.527 nan 8.290 nan 0.000 0.522 470 G N -0.310 108.543 108.800 0.088 0.000 2.398 470 G HA2 0.426 4.386 3.960 0.000 0.000 0.246 470 G HA3 0.426 4.386 3.960 0.000 0.000 0.246 470 G C -0.462 174.573 174.900 0.225 0.000 1.289 470 G CA -0.110 45.101 45.100 0.185 0.000 0.869 470 G HN 0.665 nan 8.290 nan 0.000 0.543 471 Y N 2.935 123.371 120.300 0.228 0.000 2.385 471 Y HA 0.456 5.006 4.550 0.000 0.000 0.341 471 Y C -0.323 175.671 175.900 0.157 0.000 0.965 471 Y CA -1.032 57.148 58.100 0.135 0.000 1.180 471 Y CB 1.349 39.863 38.460 0.090 0.000 1.139 471 Y HN 0.445 nan 8.280 nan 0.000 0.502 472 L N 7.959 129.079 121.223 -0.172 0.000 2.265 472 L HA 0.558 4.899 4.340 0.000 0.000 0.289 472 L C -1.296 175.483 176.870 -0.151 0.000 1.033 472 L CA -0.276 54.525 54.840 -0.064 0.000 0.814 472 L CB 0.443 42.450 42.059 -0.086 0.000 1.203 472 L HN 0.536 nan 8.230 nan 0.000 0.423 473 I N 4.563 125.125 120.570 -0.013 0.000 2.339 473 I HA 0.269 4.439 4.170 0.000 0.000 0.290 473 I C -0.469 175.639 176.117 -0.014 0.000 0.994 473 I CA -0.568 60.724 61.300 -0.014 0.000 1.191 473 I CB 1.404 39.435 38.000 0.052 0.000 1.343 473 I HN 0.537 nan 8.210 nan 0.000 0.458 474 D N 6.540 126.916 120.400 -0.041 0.000 2.347 474 D HA 0.137 4.778 4.640 0.000 0.000 0.235 474 D C 0.615 176.901 176.300 -0.024 0.000 1.149 474 D CA -0.277 53.700 54.000 -0.037 0.000 0.850 474 D CB 1.664 42.418 40.800 -0.077 0.000 1.061 474 D HN 0.371 nan 8.370 nan 0.000 0.487 475 V N 2.065 121.976 119.914 -0.005 0.000 3.421 475 V HA 0.347 4.467 4.120 0.000 0.000 0.316 475 V C 0.885 176.979 176.094 -0.000 0.000 1.347 475 V CA -0.482 61.816 62.300 -0.003 0.000 1.183 475 V CB -0.764 31.059 31.823 0.001 0.000 1.092 475 V HN 0.250 nan 8.190 nan 0.000 0.433 476 R N 1.420 121.917 120.500 -0.006 0.000 2.738 476 R HA 0.305 4.645 4.340 0.000 0.000 0.268 476 R C 0.130 176.424 176.300 -0.011 0.000 1.062 476 R CA -0.104 55.993 56.100 -0.004 0.000 1.158 476 R CB 0.578 30.868 30.300 -0.016 0.000 1.046 476 R HN 0.577 nan 8.270 nan 0.000 0.493 477 E N 2.360 122.558 120.200 -0.004 0.000 2.398 477 E HA -0.017 4.333 4.350 0.000 0.000 0.263 477 E C -1.667 174.925 176.600 -0.014 0.000 1.046 477 E CA -1.356 55.041 56.400 -0.006 0.000 0.908 477 E CB 0.438 30.139 29.700 0.002 0.000 0.963 477 E HN 0.340 nan 8.360 nan 0.000 0.431 478 P HA -0.223 nan 4.420 nan 0.000 0.217 478 P C 0.758 178.047 177.300 -0.019 0.000 1.148 478 P CA 1.518 64.606 63.100 -0.021 0.000 0.828 478 P CB 0.020 31.711 31.700 -0.015 0.000 0.783 479 N N 0.331 119.026 118.700 -0.009 0.000 2.205 479 N HA -0.210 4.530 4.740 0.000 0.000 0.186 479 N C 1.293 176.801 175.510 -0.002 0.000 1.015 479 N CA 1.461 54.510 53.050 -0.003 0.000 0.862 479 N CB -1.329 37.160 38.487 0.004 0.000 0.986 479 N HN 0.219 nan 8.380 nan 0.000 0.429 480 E N -0.261 119.935 120.200 -0.007 0.000 2.511 480 E HA 0.049 4.400 4.350 0.000 0.000 0.196 480 E C 0.898 177.476 176.600 -0.037 0.000 1.066 480 E CA 0.148 56.547 56.400 -0.003 0.000 0.871 480 E CB -0.072 29.631 29.700 0.006 0.000 0.863 480 E HN 0.521 nan 8.360 nan 0.000 0.520 481 L N 0.558 121.747 121.223 -0.058 0.000 2.627 481 L HA 0.017 4.357 4.340 0.000 0.000 0.233 481 L C 1.856 178.691 176.870 -0.058 0.000 1.144 481 L CA 0.202 54.976 54.840 -0.110 0.000 0.892 481 L CB -0.157 41.845 42.059 -0.096 0.000 1.039 481 L HN 0.020 nan 8.230 nan 0.000 0.442 482 K N 0.895 121.291 120.400 -0.007 0.000 2.074 482 K HA -0.204 4.116 4.320 0.000 0.000 0.209 482 K C 1.837 178.495 176.600 0.098 0.000 1.048 482 K CA 1.452 57.761 56.287 0.037 0.000 0.926 482 K CB -0.007 32.516 32.500 0.038 0.000 0.713 482 K HN 0.343 nan 8.250 nan 0.000 0.444 483 Q N 0.130 120.002 119.800 0.121 0.000 2.246 483 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 483 Q C 0.489 176.672 176.000 0.305 0.000 0.883 483 Q CA 0.655 56.617 55.803 0.264 0.000 0.952 483 Q CB 0.459 29.386 28.738 0.313 0.000 1.078 483 Q HN 0.252 nan 8.270 nan 0.000 0.493 487 K N 3.467 123.806 120.400 -0.102 0.000 2.511 487 K HA 0.236 4.556 4.320 0.000 0.000 0.280 487 K C 1.117 177.656 176.600 -0.101 0.000 1.008 487 K CA 1.712 57.955 56.287 -0.073 0.000 1.050 487 K CB 0.285 32.768 32.500 -0.028 0.000 0.889 487 K HN 1.006 nan 8.250 nan 0.000 0.484 488 G N 2.230 110.971 108.800 -0.098 0.000 2.176 488 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 488 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 488 G C -0.039 174.759 174.900 -0.170 0.000 0.979 488 G CA 0.264 45.290 45.100 -0.122 0.000 0.641 488 G HN 0.624 nan 8.290 nan 0.000 0.530 489 S N -0.014 115.592 115.700 -0.156 0.000 2.549 489 S HA 0.499 4.969 4.470 0.000 0.000 0.286 489 S C 0.363 174.866 174.600 -0.163 0.000 1.314 489 S CA 0.329 58.431 58.200 -0.164 0.000 1.062 489 S CB 0.851 63.965 63.200 -0.144 0.000 0.865 489 S HN 0.410 nan 8.310 nan 0.000 0.498 490 I N 3.386 123.848 120.570 -0.181 0.000 2.382 490 I HA 0.234 4.404 4.170 0.000 0.000 0.286 490 I C 0.417 176.490 176.117 -0.073 0.000 1.002 490 I CA -0.158 61.066 61.300 -0.128 0.000 1.135 490 I CB 1.282 39.187 38.000 -0.158 0.000 1.288 490 I HN 0.569 nan 8.210 nan 0.000 0.448 491 N N 8.069 126.736 118.700 -0.055 0.000 2.405 491 N HA 0.325 5.066 4.740 0.000 0.000 0.260 491 N C -1.039 174.460 175.510 -0.019 0.000 1.152 491 N CA -0.101 52.924 53.050 -0.041 0.000 0.948 491 N CB 0.565 39.025 38.487 -0.046 0.000 1.111 491 N HN 0.492 nan 8.380 nan 0.000 0.485 492 I N 4.881 125.443 120.570 -0.012 0.000 2.466 492 I HA 0.296 4.466 4.170 0.000 0.000 0.279 492 I C -2.388 173.722 176.117 -0.012 0.000 1.033 492 I CA -2.219 59.077 61.300 -0.007 0.000 1.123 492 I CB 1.783 39.784 38.000 0.001 0.000 1.237 492 I HN 0.273 nan 8.210 nan 0.000 0.460 493 P HA -0.050 nan 4.420 nan 0.000 0.262 493 P C 0.842 178.135 177.300 -0.011 0.000 1.182 493 P CA -0.162 62.931 63.100 -0.010 0.000 0.761 493 P CB 0.764 32.459 31.700 -0.009 0.000 0.795 494 L N 4.200 125.417 121.223 -0.009 0.000 2.034 494 L HA -0.260 4.080 4.340 0.000 0.000 0.217 494 L C 1.367 178.228 176.870 -0.016 0.000 1.077 494 L CA 2.159 56.990 54.840 -0.014 0.000 0.769 494 L CB -1.066 40.987 42.059 -0.009 0.000 0.890 494 L HN 0.333 nan 8.230 nan 0.000 0.435 495 D N -0.718 119.676 120.400 -0.011 0.000 2.348 495 D HA -0.116 4.525 4.640 0.000 0.000 0.216 495 D C 1.822 178.116 176.300 -0.011 0.000 0.970 495 D CA 0.943 54.937 54.000 -0.010 0.000 0.889 495 D CB 0.088 40.884 40.800 -0.006 0.000 0.912 495 D HN 0.641 nan 8.370 nan 0.000 0.524 496 E N -0.212 119.981 120.200 -0.011 0.000 2.415 496 E HA 0.008 4.359 4.350 0.000 0.000 0.197 496 E C 1.809 178.401 176.600 -0.014 0.000 1.007 496 E CA -0.252 56.142 56.400 -0.010 0.000 0.890 496 E CB 0.321 30.017 29.700 -0.008 0.000 0.891 496 E HN 0.049 nan 8.360 nan 0.000 0.496 497 L N 1.722 122.933 121.223 -0.020 0.000 2.083 497 L HA -0.149 4.191 4.340 0.000 0.000 0.209 497 L C 2.317 179.167 176.870 -0.032 0.000 1.083 497 L CA 1.768 56.590 54.840 -0.031 0.000 0.752 497 L CB -0.226 41.807 42.059 -0.042 0.000 0.899 497 L HN -0.074 nan 8.230 nan 0.000 0.433 498 R N -0.750 119.735 120.500 -0.025 0.000 2.120 498 R HA -0.152 4.188 4.340 0.000 0.000 0.234 498 R C 1.546 177.841 176.300 -0.008 0.000 1.123 498 R CA 1.613 57.703 56.100 -0.017 0.000 0.975 498 R CB -0.184 30.107 30.300 -0.014 0.000 0.866 498 R HN 0.446 nan 8.270 nan 0.000 0.446 499 D N -0.187 120.208 120.400 -0.008 0.000 2.317 499 D HA -0.048 4.592 4.640 0.000 0.000 0.211 499 D C 0.669 176.967 176.300 -0.002 0.000 0.966 499 D CA 0.904 54.902 54.000 -0.003 0.000 0.876 499 D CB 0.205 41.003 40.800 -0.003 0.000 0.927 499 D HN 0.220 nan 8.370 nan 0.000 0.519 500 R N 0.194 120.690 120.500 -0.007 0.000 2.652 500 R HA 0.310 4.650 4.340 0.000 0.000 0.372 500 R C 1.623 177.916 176.300 -0.013 0.000 1.104 500 R CA -0.154 55.942 56.100 -0.006 0.000 1.072 500 R CB 0.390 30.687 30.300 -0.005 0.000 1.367 500 R HN 0.060 nan 8.270 nan 0.000 0.577 501 L N 0.762 121.980 121.223 -0.009 0.000 2.127 501 L HA -0.214 4.126 4.340 0.000 0.000 0.211 501 L C 1.749 178.634 176.870 0.025 0.000 1.089 501 L CA 1.608 56.445 54.840 -0.005 0.000 0.757 501 L CB -0.213 41.871 42.059 0.042 0.000 0.899 501 L HN 0.358 nan 8.230 nan 0.000 0.434 502 E N -0.020 120.196 120.200 0.027 0.000 2.209 502 E HA -0.250 4.100 4.350 0.000 0.000 0.196 502 E C 1.824 178.430 176.600 0.011 0.000 0.993 502 E CA 1.052 57.468 56.400 0.028 0.000 0.819 502 E CB -0.042 29.668 29.700 0.017 0.000 0.745 502 E HN 0.568 nan 8.360 nan 0.000 0.477 503 E N 0.317 120.516 120.200 -0.002 0.000 2.358 503 E HA -0.034 4.316 4.350 0.000 0.000 0.195 503 E C -0.087 176.484 176.600 -0.049 0.000 1.010 503 E CA 0.090 56.486 56.400 -0.007 0.000 0.856 503 E CB 0.476 30.184 29.700 0.013 0.000 0.795 503 E HN -0.012 nan 8.360 nan 0.000 0.504 504 V N 4.215 124.080 119.914 -0.081 0.000 2.408 504 V HA 0.122 4.242 4.120 0.000 0.000 0.267 504 V C -2.042 173.988 176.094 -0.106 0.000 1.047 504 V CA -1.726 60.463 62.300 -0.184 0.000 0.937 504 V CB 0.424 32.020 31.823 -0.378 0.000 0.999 504 V HN 0.031 nan 8.190 nan 0.000 0.472 505 P HA 0.103 nan 4.420 nan 0.000 0.267 505 P C 0.621 177.944 177.300 0.037 0.000 1.205 505 P CA 0.101 63.101 63.100 -0.166 0.000 0.765 505 P CB 1.345 32.828 31.700 -0.362 0.000 0.828 506 V N 1.700 121.646 119.914 0.054 0.000 3.354 506 V HA -0.059 4.061 4.120 0.000 0.000 0.258 506 V C 1.672 177.748 176.094 -0.031 0.000 1.159 506 V CA 1.493 63.803 62.300 0.016 0.000 1.125 506 V CB -0.952 30.787 31.823 -0.141 0.000 0.774 506 V HN 0.547 nan 8.190 nan 0.000 0.464 507 D N -0.122 120.264 120.400 -0.024 0.000 2.328 507 D HA 0.026 4.666 4.640 0.000 0.000 0.221 507 D C 0.532 176.834 176.300 0.003 0.000 1.072 507 D CA 0.086 54.075 54.000 -0.019 0.000 0.850 507 D CB 0.207 40.995 40.800 -0.019 0.000 0.922 507 D HN 0.360 nan 8.370 nan 0.000 0.516 508 K N 0.423 120.830 120.400 0.012 0.000 2.208 508 K HA 0.268 4.588 4.320 0.000 0.000 0.247 508 K C -0.857 175.779 176.600 0.061 0.000 0.953 508 K CA -0.905 55.407 56.287 0.043 0.000 0.837 508 K CB 1.486 34.007 32.500 0.036 0.000 1.131 508 K HN -0.147 nan 8.250 nan 0.000 0.431 509 D N 2.098 122.550 120.400 0.087 0.000 2.383 509 D HA 0.124 4.764 4.640 0.000 0.000 0.252 509 D C -0.069 176.239 176.300 0.014 0.000 1.166 509 D CA 0.072 54.089 54.000 0.028 0.000 0.879 509 D CB 0.547 41.401 40.800 0.090 0.000 1.164 509 D HN 0.181 nan 8.370 nan 0.000 0.462 510 I N 2.902 123.386 120.570 -0.144 0.000 2.385 510 I HA 0.236 4.406 4.170 0.000 0.000 0.294 510 I C -0.189 175.694 176.117 -0.390 0.000 0.988 510 I CA -0.631 60.625 61.300 -0.074 0.000 1.265 510 I CB 0.242 38.218 38.000 -0.040 0.000 1.388 510 I HN 0.222 nan 8.210 nan 0.000 0.480 511 Y N 5.361 125.711 120.300 0.083 0.000 2.446 511 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 511 Y C 0.112 176.030 175.900 0.029 0.000 0.984 511 Y CA -0.838 57.290 58.100 0.045 0.000 1.058 511 Y CB 2.157 40.631 38.460 0.023 0.000 1.220 511 Y HN 0.238 nan 8.280 nan 0.000 0.455 512 I N 2.012 122.672 120.570 0.150 0.000 2.545 512 I HA 0.398 4.568 4.170 0.000 0.000 0.292 512 I C -0.328 175.847 176.117 0.097 0.000 1.040 512 I CA -0.453 60.900 61.300 0.088 0.000 1.068 512 I CB 2.013 40.044 38.000 0.052 0.000 1.251 512 I HN 0.586 nan 8.210 nan 0.000 0.424 513 T N 4.812 119.407 114.554 0.069 0.000 2.900 513 T HA 0.661 5.011 4.350 0.000 0.000 0.295 513 T C -0.263 174.480 174.700 0.072 0.000 1.044 513 T CA -0.331 61.818 62.100 0.081 0.000 0.995 513 T CB 1.294 70.204 68.868 0.071 0.000 1.072 513 T HN 0.906 nan 8.240 nan 0.000 0.473 514 C N 3.332 122.690 119.300 0.098 0.000 3.704 514 C HA 0.706 5.166 4.460 0.000 0.000 0.338 514 C C 1.648 176.720 174.990 0.136 0.000 3.585 514 C CA -0.175 58.897 59.018 0.090 0.000 1.633 514 C CB 0.564 28.351 27.740 0.080 0.000 4.025 514 C HN 0.847 nan 8.230 nan 0.000 0.531 515 Q N -0.098 119.779 119.800 0.129 0.000 2.033 515 Q HA 0.294 4.634 4.340 0.000 0.000 0.196 515 Q C 1.449 177.548 176.000 0.164 0.000 0.970 515 Q CA 2.098 58.004 55.803 0.171 0.000 0.828 515 Q CB -0.264 28.554 28.738 0.134 0.000 0.895 515 Q HN 0.795 nan 8.270 nan 0.000 0.440 516 L N -1.315 119.986 121.223 0.130 0.000 2.731 516 L HA 0.485 4.825 4.340 0.000 0.000 0.240 516 L C 0.630 177.576 176.870 0.126 0.000 1.120 516 L CA -0.001 54.911 54.840 0.121 0.000 0.913 516 L CB 0.778 42.895 42.059 0.097 0.000 1.213 516 L HN 0.343 nan 8.230 nan 0.000 0.515 520 G N 0.650 109.509 108.800 0.098 0.000 2.422 520 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 520 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 520 G C 1.088 176.058 174.900 0.117 0.000 1.146 520 G CA 1.187 46.344 45.100 0.096 0.000 0.769 520 G HN 0.293 nan 8.290 nan 0.000 0.547 521 Y N 1.499 121.830 120.300 0.052 0.000 2.181 521 Y HA -0.111 4.440 4.550 0.000 0.000 0.288 521 Y C 2.668 178.589 175.900 0.034 0.000 1.146 521 Y CA 1.475 59.607 58.100 0.052 0.000 1.164 521 Y CB -0.452 38.042 38.460 0.058 0.000 0.982 521 Y HN 0.032 nan 8.280 nan 0.000 0.515 522 V N 0.940 120.687 119.914 -0.278 0.000 2.343 522 V HA -0.320 3.800 4.120 0.000 0.000 0.247 522 V C 2.779 178.740 176.094 -0.221 0.000 1.051 522 V CA 1.864 63.960 62.300 -0.341 0.000 1.036 522 V CB -1.725 30.012 31.823 -0.143 0.000 0.654 522 V HN 0.583 nan 8.190 nan 0.000 0.451 523 A N 0.092 122.843 122.820 -0.115 0.000 1.877 523 A HA -0.145 4.175 4.320 0.000 0.000 0.216 523 A C 2.447 179.978 177.584 -0.088 0.000 1.186 523 A CA 2.237 54.225 52.037 -0.082 0.000 0.620 523 A CB -0.851 18.123 19.000 -0.043 0.000 0.822 523 A HN 0.578 nan 8.150 nan 0.000 0.443 524 A N -0.327 122.449 122.820 -0.073 0.000 1.877 524 A HA -0.058 4.262 4.320 0.000 0.000 0.216 524 A C 1.673 179.222 177.584 -0.058 0.000 1.186 524 A CA 0.840 52.855 52.037 -0.037 0.000 0.620 524 A CB -0.407 18.618 19.000 0.042 0.000 0.822 524 A HN 0.423 nan 8.150 nan 0.000 0.443 530 K N 0.822 121.283 120.400 0.103 0.000 2.444 530 K HA 0.269 4.589 4.320 0.000 0.000 0.193 530 K C 1.104 177.705 176.600 0.002 0.000 1.024 530 K CA 0.781 57.136 56.287 0.113 0.000 1.077 530 K CB 0.694 33.340 32.500 0.245 0.000 0.833 530 K HN 0.314 nan 8.250 nan 0.000 0.517 531 G N 0.731 109.530 108.800 -0.002 0.000 2.148 531 G HA2 -0.247 3.713 3.960 0.000 0.000 0.203 531 G HA3 -0.247 3.713 3.960 0.000 0.000 0.203 531 G C -0.405 174.380 174.900 -0.193 0.000 0.993 531 G CA -0.412 44.614 45.100 -0.123 0.000 0.661 531 G HN 0.216 nan 8.290 nan 0.000 0.518 532 Y N 0.570 120.851 120.300 -0.033 0.000 2.320 532 Y HA 0.576 5.127 4.550 0.000 0.000 0.324 532 Y C 0.985 176.855 175.900 -0.051 0.000 1.190 532 Y CA -0.628 57.445 58.100 -0.045 0.000 1.215 532 Y CB 0.893 39.324 38.460 -0.049 0.000 1.221 532 Y HN -0.191 nan 8.280 nan 0.000 0.486 533 K N 2.795 123.251 120.400 0.094 0.000 2.292 533 K HA 0.342 4.662 4.320 0.000 0.000 0.290 533 K C -1.023 175.550 176.600 -0.045 0.000 1.083 533 K CA -0.142 56.152 56.287 0.012 0.000 0.918 533 K CB 0.795 33.288 32.500 -0.012 0.000 1.089 533 K HN 0.506 nan 8.250 nan 0.000 0.473 534 V N 3.242 123.116 119.914 -0.066 0.000 2.925 534 V HA 0.510 4.630 4.120 0.000 0.000 0.311 534 V C -1.377 174.629 176.094 -0.147 0.000 1.104 534 V CA -0.811 61.404 62.300 -0.143 0.000 0.954 534 V CB 2.107 33.893 31.823 -0.061 0.000 1.022 534 V HN 0.662 nan 8.190 nan 0.000 0.427 535 K N 3.631 123.889 120.400 -0.236 0.000 2.422 535 K HA 0.488 4.808 4.320 0.000 0.000 0.251 535 K C -1.216 175.422 176.600 0.063 0.000 0.933 535 K CA -0.817 55.437 56.287 -0.055 0.000 0.798 535 K CB 1.997 34.494 32.500 -0.005 0.000 1.238 535 K HN 0.708 nan 8.250 nan 0.000 0.428 536 N N 0.902 119.680 118.700 0.129 0.000 2.479 536 N HA 0.175 4.915 4.740 0.000 0.000 0.285 536 N C -1.079 174.536 175.510 0.175 0.000 1.075 536 N CA -0.459 52.686 53.050 0.158 0.000 0.967 536 N CB 1.254 39.856 38.487 0.191 0.000 1.137 536 N HN 0.209 nan 8.380 nan 0.000 0.472 537 V N 3.031 123.044 119.914 0.166 0.000 2.387 537 V HA 0.036 4.156 4.120 0.000 0.000 0.260 537 V C 0.172 176.363 176.094 0.162 0.000 1.054 537 V CA -0.640 61.751 62.300 0.151 0.000 0.967 537 V CB 0.210 32.105 31.823 0.120 0.000 1.036 537 V HN 0.706 nan 8.190 nan 0.000 0.481 538 D N 4.622 125.127 120.400 0.175 0.000 2.472 538 D HA 0.321 4.961 4.640 0.000 0.000 0.248 538 D C 1.246 177.663 176.300 0.196 0.000 1.174 538 D CA 1.706 55.833 54.000 0.212 0.000 0.883 538 D CB 0.642 41.604 40.800 0.270 0.000 1.149 538 D HN 0.854 nan 8.370 nan 0.000 0.488 539 G N 2.234 111.146 108.800 0.186 0.000 2.217 539 G HA2 -0.091 3.869 3.960 0.000 0.000 0.246 539 G HA3 -0.091 3.869 3.960 0.000 0.000 0.246 539 G C 1.008 175.988 174.900 0.135 0.000 0.990 539 G CA 0.381 45.567 45.100 0.144 0.000 0.627 539 G HN 1.616 nan 8.290 nan 0.000 0.522 540 G N -0.739 108.153 108.800 0.152 0.000 2.601 540 G HA2 -0.033 3.927 3.960 0.000 0.000 0.261 540 G HA3 -0.033 3.927 3.960 0.000 0.000 0.261 540 G C 0.646 175.660 174.900 0.189 0.000 1.289 540 G CA 0.688 45.888 45.100 0.167 0.000 0.920 540 G HN 1.498 nan 8.290 nan 0.000 0.571 541 F N 1.416 121.416 119.950 0.083 0.000 2.234 541 F HA 0.094 4.622 4.527 0.000 0.000 0.299 541 F C 2.605 178.481 175.800 0.126 0.000 1.087 541 F CA 2.319 60.377 58.000 0.095 0.000 1.340 541 F CB -0.210 38.815 39.000 0.043 0.000 1.031 541 F HN 0.510 nan 8.300 nan 0.000 0.500 542 K N 0.676 121.100 120.400 0.040 0.000 2.032 542 K HA -0.198 4.122 4.320 0.000 0.000 0.209 542 K C 1.972 178.504 176.600 -0.113 0.000 1.048 542 K CA 1.865 58.131 56.287 -0.035 0.000 0.927 542 K CB -0.898 31.666 32.500 0.106 0.000 0.712 542 K HN 0.363 nan 8.250 nan 0.000 0.441 543 L N 0.001 121.212 121.223 -0.020 0.000 1.994 543 L HA -0.118 4.222 4.340 0.000 0.000 0.208 543 L C 2.143 178.878 176.870 -0.225 0.000 1.071 543 L CA 1.909 56.711 54.840 -0.063 0.000 0.745 543 L CB -1.040 40.990 42.059 -0.048 0.000 0.892 543 L HN 0.395 nan 8.230 nan 0.000 0.431 544 Y N 0.200 120.353 120.300 -0.246 0.000 2.114 544 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 544 Y C 2.215 177.887 175.900 -0.380 0.000 1.165 544 Y CA 2.184 60.156 58.100 -0.215 0.000 1.148 544 Y CB -0.766 37.619 38.460 -0.125 0.000 0.972 544 Y HN 0.241 nan 8.280 nan 0.000 0.504 545 G N -1.731 106.738 108.800 -0.552 0.000 2.421 545 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 545 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 545 G C 1.589 176.215 174.900 -0.456 0.000 1.143 545 G CA 1.214 45.945 45.100 -0.615 0.000 0.784 545 G HN 0.431 nan 8.290 nan 0.000 0.541 546 T N 0.143 114.396 114.554 -0.502 0.000 2.777 546 T HA -0.086 4.264 4.350 0.000 0.000 0.266 546 T C 2.320 176.683 174.700 -0.561 0.000 1.040 546 T CA 1.241 62.992 62.100 -0.581 0.000 1.141 546 T CB -0.168 68.115 68.868 -0.974 0.000 0.868 546 T HN 0.079 nan 8.240 nan 0.000 0.444 547 V N 0.276 119.829 119.914 -0.601 0.000 2.725 547 V HA 0.303 4.423 4.120 0.000 0.000 0.247 547 V C 0.719 176.577 176.094 -0.393 0.000 1.058 547 V CA 1.000 62.944 62.300 -0.592 0.000 1.080 547 V CB -0.055 31.211 31.823 -0.928 0.000 0.713 547 V HN 0.405 nan 8.190 nan 0.000 0.465 548 L N 2.217 123.163 121.223 -0.461 0.000 2.892 548 L HA 0.346 4.686 4.340 0.000 0.000 0.251 548 L C -1.523 175.176 176.870 -0.286 0.000 1.339 548 L CA -0.866 53.759 54.840 -0.359 0.000 0.900 548 L CB 1.115 42.857 42.059 -0.528 0.000 1.246 548 L HN 0.193 nan 8.230 nan 0.000 0.524 549 P HA -0.145 nan 4.420 nan 0.000 0.221 549 P C 0.915 178.197 177.300 -0.030 0.000 1.150 549 P CA 1.112 64.146 63.100 -0.111 0.000 0.800 549 P CB 0.497 32.144 31.700 -0.088 0.000 0.787 550 E N 0.081 120.269 120.200 -0.021 0.000 2.347 550 E HA -0.059 4.291 4.350 0.000 0.000 0.196 550 E C 1.945 178.563 176.600 0.030 0.000 1.008 550 E CA 0.545 56.957 56.400 0.019 0.000 0.852 550 E CB -0.211 29.504 29.700 0.024 0.000 0.783 550 E HN 0.427 nan 8.360 nan 0.000 0.505 551 R N 0.085 120.602 120.500 0.028 0.000 2.280 551 R HA 0.208 4.548 4.340 0.000 0.000 0.195 551 R C 0.875 177.256 176.300 0.134 0.000 0.935 551 R CA -0.128 56.028 56.100 0.093 0.000 1.033 551 R CB 0.198 30.588 30.300 0.151 0.000 0.964 551 R HN 0.089 nan 8.270 nan 0.000 0.489 552 I N 1.902 122.531 120.570 0.098 0.000 2.845 552 I HA -0.102 4.068 4.170 0.000 0.000 0.296 552 I C 0.189 176.182 176.117 -0.207 0.000 1.216 552 I CA 0.438 61.768 61.300 0.050 0.000 1.438 552 I CB 0.548 38.555 38.000 0.012 0.000 1.342 552 I HN -0.216 nan 8.210 nan 0.000 0.577 553 V N 7.397 127.173 119.914 -0.230 0.000 2.581 553 V HA 0.370 4.490 4.120 0.000 0.000 0.303 553 V C -0.356 175.477 176.094 -0.435 0.000 1.041 553 V CA -0.443 61.695 62.300 -0.271 0.000 0.907 553 V CB 1.639 33.401 31.823 -0.102 0.000 0.994 553 V HN 0.425 nan 8.190 nan 0.000 0.442 554 Y N 0.000 120.313 120.300 0.022 0.000 2.660 554 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 554 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 554 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 554 Y HN 0.000 nan 8.280 nan 0.000 0.758