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 2d0v_1_I DATA FIRST_RESID 1 DATA SEQUENCE NDKLIELSNS NENWVMPGKN YDSNNYSTST QINVDNVKQL KHAWSFSTGE DATA SEQUENCE LHGHEGAPLV IGDVMYVHSS FPNKTFALDL NDPGHILWQH SPKQDPAARS DATA SEQUENCE VACCDLVNRG LAYWPGDDKT PSLIIKTQLD GHLVALNAKT GEEFWKVENG DATA SEQUENCE DIKVGQTLTQ APYVVHDLAI VGSSGAELGV RGHVTAYNVR TGEQAWRYYA DATA SEQUENCE TGPDAEIGLA DDFNSANPHY GQKGLGTATW EGDAWKIGGG TNWGWYAYDP DATA SEQUENCE AANLIYYGSG NPAPWNETMR PGDNKWTMTI TARDADTGKM KFGYQKTPHD DATA SEQUENCE EWDFAGVNVI MLSEQTDKTG KKRKLLTHPD RNGIVYTLDR ENGDLISADK DATA SEQUENCE LDDTVNVFKT VDLKTGLPVR DPEYGTRMDH KGTDIcPSAM GYHNQGHDSY DATA SEQUENCE DPQKQLFFMG INHIcMDWEP FMLPYRAGQF FVGATLWMYP GPKGDRQNYL DATA SEQUENCE GLGQIKAYNA ITNEYKWQHM ERFSVWGGTL ATAGNLVFYG TLDGFLKARN DATA SEQUENCE SDTGELVWKH KLPSGVIGYP MTYEHKGVQY IAVMSGVGGW PGVGLVFDLQ DATA SEQUENCE DPTAGLGAVG AFKNLQNYTQ MGGSLEVFSL DGKNPYDDVN VGEYE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.697 175.510 0.312 0.000 1.280 1 N CA 0.000 53.260 53.050 0.349 0.000 0.885 1 N CB 0.000 38.639 38.487 0.253 0.000 1.341 2 D N 1.943 122.497 120.400 0.257 0.000 2.263 2 D HA -0.069 4.571 4.640 0.000 0.000 0.208 2 D C 1.209 177.577 176.300 0.114 0.000 0.971 2 D CA 1.087 55.199 54.000 0.186 0.000 0.867 2 D CB 0.618 41.504 40.800 0.144 0.000 0.929 2 D HN 0.560 nan 8.370 nan 0.000 0.492 3 K N -0.015 120.422 120.400 0.061 0.000 2.167 3 K HA 0.068 4.388 4.320 0.000 0.000 0.203 3 K C 2.226 178.832 176.600 0.010 0.000 1.052 3 K CA 0.188 56.475 56.287 -0.000 0.000 0.956 3 K CB 0.122 32.562 32.500 -0.101 0.000 0.735 3 K HN 0.095 nan 8.250 nan 0.000 0.451 4 L N 0.780 122.017 121.223 0.023 0.000 2.083 4 L HA -0.172 4.168 4.340 0.000 0.000 0.209 4 L C 2.207 179.076 176.870 -0.001 0.000 1.083 4 L CA 1.117 55.957 54.840 -0.000 0.000 0.752 4 L CB -0.341 41.687 42.059 -0.053 0.000 0.899 4 L HN 0.163 nan 8.230 nan 0.000 0.433 5 I N 0.025 120.652 120.570 0.095 0.000 2.226 5 I HA -0.281 3.889 4.170 0.000 0.000 0.245 5 I C 2.626 178.781 176.117 0.063 0.000 1.100 5 I CA 1.604 62.974 61.300 0.117 0.000 1.374 5 I CB -0.127 38.006 38.000 0.222 0.000 1.057 5 I HN 0.359 nan 8.210 nan 0.000 0.413 6 E N 1.437 121.672 120.200 0.059 0.000 2.086 6 E HA -0.126 4.224 4.350 0.000 0.000 0.190 6 E C 2.170 178.789 176.600 0.031 0.000 0.975 6 E CA 0.865 57.294 56.400 0.048 0.000 0.813 6 E CB -0.575 29.153 29.700 0.047 0.000 0.768 6 E HN 0.365 nan 8.360 nan 0.000 0.457 7 L N 1.601 122.839 121.223 0.025 0.000 2.129 7 L HA -0.165 4.175 4.340 0.000 0.000 0.212 7 L C 2.420 179.294 176.870 0.007 0.000 1.087 7 L CA 1.590 56.443 54.840 0.023 0.000 0.757 7 L CB -0.556 41.524 42.059 0.034 0.000 0.896 7 L HN 0.363 nan 8.230 nan 0.000 0.434 8 S N -1.561 114.128 115.700 -0.019 0.000 2.650 8 S HA 0.005 4.475 4.470 0.000 0.000 0.219 8 S C 1.294 175.883 174.600 -0.019 0.000 0.960 8 S CA 0.136 58.304 58.200 -0.054 0.000 0.925 8 S CB -0.264 62.868 63.200 -0.112 0.000 0.775 8 S HN 0.410 nan 8.310 nan 0.000 0.525 9 N N 1.347 120.055 118.700 0.014 0.000 2.325 9 N HA 0.136 4.876 4.740 0.000 0.000 0.182 9 N C -0.019 175.513 175.510 0.035 0.000 1.088 9 N CA 0.175 53.243 53.050 0.031 0.000 0.879 9 N CB 0.639 39.150 38.487 0.040 0.000 0.983 9 N HN 0.401 nan 8.380 nan 0.000 0.471 10 S N 0.422 116.144 115.700 0.036 0.000 2.452 10 S HA 0.250 4.720 4.470 0.000 0.000 0.284 10 S C 0.777 175.417 174.600 0.067 0.000 1.171 10 S CA -0.580 57.648 58.200 0.048 0.000 1.064 10 S CB 0.203 63.432 63.200 0.048 0.000 0.967 10 S HN 0.157 nan 8.310 nan 0.000 0.484 11 N N 3.287 122.030 118.700 0.073 0.000 2.609 11 N HA -0.040 4.700 4.740 0.000 0.000 0.190 11 N C 1.215 176.825 175.510 0.167 0.000 1.157 11 N CA 0.288 53.401 53.050 0.105 0.000 0.918 11 N CB 0.182 38.711 38.487 0.070 0.000 0.978 11 N HN 0.701 nan 8.380 nan 0.000 0.448 12 E N 0.135 120.424 120.200 0.149 0.000 2.158 12 E HA 0.017 4.367 4.350 0.000 0.000 0.191 12 E C 0.088 176.823 176.600 0.225 0.000 0.982 12 E CA 0.569 57.084 56.400 0.192 0.000 0.823 12 E CB 0.298 30.078 29.700 0.133 0.000 0.766 12 E HN 0.360 nan 8.360 nan 0.000 0.468 13 N N -0.540 118.264 118.700 0.173 0.000 2.518 13 N HA 0.179 4.919 4.740 0.000 0.000 0.284 13 N C -1.102 174.562 175.510 0.257 0.000 1.230 13 N CA -0.372 52.768 53.050 0.151 0.000 0.941 13 N CB 1.286 39.811 38.487 0.064 0.000 1.219 13 N HN 0.054 nan 8.380 nan 0.000 0.560 14 W N 1.732 123.044 121.300 0.021 0.000 2.725 14 W HA 0.225 4.885 4.660 0.000 0.000 0.305 14 W C -0.576 175.956 176.519 0.021 0.000 1.045 14 W CA -0.655 56.720 57.345 0.050 0.000 1.202 14 W CB 0.188 29.698 29.460 0.084 0.000 1.083 14 W HN 0.304 nan 8.180 nan 0.000 0.343 15 V N 3.570 123.502 119.914 0.029 0.000 3.660 15 V HA 0.334 4.454 4.120 0.000 0.000 0.276 15 V C 0.380 176.526 176.094 0.085 0.000 1.317 15 V CA 0.946 63.278 62.300 0.054 0.000 1.097 15 V CB -0.229 31.604 31.823 0.017 0.000 0.863 15 V HN 0.435 nan 8.190 nan 0.000 0.438 16 M N -1.938 117.685 119.600 0.038 0.000 2.622 16 M HA 0.766 5.246 4.480 0.000 0.000 0.276 16 M C -3.249 173.256 176.300 0.342 0.000 1.265 16 M CA -1.907 53.472 55.300 0.132 0.000 0.850 16 M CB 1.626 34.184 32.600 -0.069 0.000 1.720 16 M HN -0.290 nan 8.290 nan 0.000 0.465 17 P HA 0.182 nan 4.420 nan 0.000 0.264 17 P C 0.772 178.287 177.300 0.359 0.000 1.193 17 P CA 1.586 65.071 63.100 0.642 0.000 0.763 17 P CB 0.370 32.606 31.700 0.893 0.000 0.810 18 G N 2.726 111.526 108.800 -0.001 0.000 2.148 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 18 G C 0.851 175.595 174.900 -0.260 0.000 0.981 18 G CA 0.682 45.506 45.100 -0.461 0.000 0.670 18 G HN 0.769 nan 8.290 nan 0.000 0.528 19 K N -2.021 118.089 120.400 -0.483 0.000 4.998 19 K HA -0.378 3.942 4.320 0.000 0.000 0.444 19 K C 0.630 176.865 176.600 -0.607 0.000 0.393 19 K CA 2.854 58.398 56.287 -1.239 0.000 1.908 19 K CB -1.534 30.032 32.500 -1.557 0.000 0.757 19 K HN 1.502 nan 8.250 nan 0.000 0.588 20 N N -2.759 115.774 118.700 -0.278 0.000 3.243 20 N HA 0.238 4.978 4.740 0.000 0.000 0.280 20 N C 0.178 175.698 175.510 0.017 0.000 1.545 20 N CA -0.404 52.536 53.050 -0.183 0.000 0.854 20 N CB -0.263 38.179 38.487 -0.074 0.000 1.612 20 N HN 0.026 nan 8.380 nan 0.000 0.577 21 Y N -0.758 119.651 120.300 0.182 0.000 2.373 21 Y HA -0.040 4.510 4.550 0.000 0.000 0.293 21 Y C 0.874 176.955 175.900 0.301 0.000 1.129 21 Y CA 0.535 58.824 58.100 0.316 0.000 1.226 21 Y CB 0.108 38.754 38.460 0.311 0.000 1.000 21 Y HN 0.512 nan 8.280 nan 0.000 0.549 22 D N -0.334 120.285 120.400 0.365 0.000 2.263 22 D HA -0.145 4.495 4.640 0.000 0.000 0.208 22 D C 1.008 177.472 176.300 0.275 0.000 0.971 22 D CA 1.173 55.330 54.000 0.261 0.000 0.867 22 D CB -0.269 40.644 40.800 0.188 0.000 0.929 22 D HN -0.001 nan 8.370 nan 0.000 0.492 23 S N -0.030 115.855 115.700 0.309 0.000 3.682 23 S HA -0.215 4.255 4.470 0.000 0.000 0.354 23 S C 0.831 175.641 174.600 0.350 0.000 1.034 23 S CA 0.613 59.018 58.200 0.342 0.000 1.084 23 S CB -1.356 62.099 63.200 0.424 0.000 0.903 23 S HN 0.529 nan 8.310 nan 0.000 0.470 24 N N 1.162 120.031 118.700 0.283 0.000 2.353 24 N HA 0.057 4.797 4.740 0.000 0.000 0.185 24 N C 0.153 175.876 175.510 0.355 0.000 1.098 24 N CA 0.575 53.832 53.050 0.345 0.000 0.872 24 N CB -0.768 37.930 38.487 0.352 0.000 0.970 24 N HN 0.665 nan 8.380 nan 0.000 0.467 25 N N -0.503 118.339 118.700 0.237 0.000 2.707 25 N HA -0.289 4.451 4.740 0.000 0.000 0.253 25 N C -1.554 174.168 175.510 0.354 0.000 0.998 25 N CA 0.308 53.513 53.050 0.258 0.000 0.751 25 N CB -1.132 37.514 38.487 0.264 0.000 0.920 25 N HN 0.557 nan 8.380 nan 0.000 0.539 26 Y N 0.266 120.660 120.300 0.157 0.000 2.341 26 Y HA 0.439 4.989 4.550 0.000 0.000 0.338 26 Y C -0.420 175.557 175.900 0.128 0.000 0.965 26 Y CA -0.718 57.474 58.100 0.152 0.000 1.108 26 Y CB 1.503 40.035 38.460 0.120 0.000 1.180 26 Y HN -0.015 nan 8.280 nan 0.000 0.458 27 S N 3.061 118.408 115.700 -0.588 0.000 2.462 27 S HA 0.172 4.642 4.470 0.000 0.000 0.294 27 S C 0.814 174.997 174.600 -0.695 0.000 1.144 27 S CA -0.101 57.837 58.200 -0.437 0.000 1.088 27 S CB 0.750 63.876 63.200 -0.123 0.000 1.009 27 S HN 0.875 nan 8.310 nan 0.000 0.484 28 T N 1.565 115.918 114.554 -0.335 0.000 3.163 28 T HA 0.108 4.458 4.350 0.000 0.000 0.260 28 T C 0.652 175.295 174.700 -0.095 0.000 1.156 28 T CA -0.009 61.999 62.100 -0.154 0.000 1.072 28 T CB -0.207 68.675 68.868 0.024 0.000 0.937 28 T HN 0.335 nan 8.240 nan 0.000 0.528 29 S N 2.302 117.933 115.700 -0.116 0.000 2.505 29 S HA 0.318 4.788 4.470 0.000 0.000 0.276 29 S C 1.413 175.972 174.600 -0.069 0.000 1.274 29 S CA -0.256 57.901 58.200 -0.072 0.000 1.053 29 S CB 0.883 64.042 63.200 -0.069 0.000 0.919 29 S HN 0.710 nan 8.310 nan 0.000 0.490 30 T N 0.623 115.149 114.554 -0.047 0.000 3.023 30 T HA 0.089 4.439 4.350 0.000 0.000 0.253 30 T C 1.408 176.079 174.700 -0.048 0.000 1.038 30 T CA -0.184 61.896 62.100 -0.035 0.000 0.962 30 T CB -0.029 68.830 68.868 -0.015 0.000 1.018 30 T HN 0.597 nan 8.240 nan 0.000 0.521 31 Q N 0.996 120.756 119.800 -0.067 0.000 2.291 31 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 31 Q C 0.104 176.049 176.000 -0.092 0.000 0.976 31 Q CA 0.751 56.507 55.803 -0.080 0.000 0.875 31 Q CB -0.176 28.502 28.738 -0.100 0.000 0.927 31 Q HN 0.633 nan 8.270 nan 0.000 0.450 32 I N 2.411 122.925 120.570 -0.094 0.000 2.362 32 I HA 0.301 4.471 4.170 0.000 0.000 0.289 32 I C -0.992 175.100 176.117 -0.043 0.000 0.994 32 I CA -0.999 60.247 61.300 -0.090 0.000 1.158 32 I CB 1.534 39.459 38.000 -0.126 0.000 1.315 32 I HN 0.201 nan 8.210 nan 0.000 0.451 33 N N 3.150 121.823 118.700 -0.045 0.000 2.708 33 N HA 0.296 5.036 4.740 0.000 0.000 0.257 33 N C 0.251 175.736 175.510 -0.041 0.000 1.373 33 N CA -1.023 52.010 53.050 -0.028 0.000 0.843 33 N CB 1.207 39.681 38.487 -0.021 0.000 1.503 33 N HN 0.087 nan 8.380 nan 0.000 0.504 34 V N -0.628 119.264 119.914 -0.038 0.000 2.511 34 V HA -0.297 3.823 4.120 0.000 0.000 0.257 34 V C 0.837 176.910 176.094 -0.035 0.000 1.088 34 V CA 2.181 64.454 62.300 -0.044 0.000 1.098 34 V CB -0.681 31.121 31.823 -0.035 0.000 0.674 34 V HN 0.716 nan 8.190 nan 0.000 0.470 35 D N 0.347 120.729 120.400 -0.029 0.000 2.289 35 D HA -0.030 4.610 4.640 0.000 0.000 0.207 35 D C 1.410 177.693 176.300 -0.027 0.000 0.966 35 D CA 1.115 55.100 54.000 -0.024 0.000 0.868 35 D CB -0.166 40.623 40.800 -0.018 0.000 0.943 35 D HN 0.765 nan 8.370 nan 0.000 0.514 36 N N -0.516 118.159 118.700 -0.041 0.000 2.240 36 N HA -0.035 4.705 4.740 0.000 0.000 0.240 36 N C 0.989 176.455 175.510 -0.074 0.000 1.277 36 N CA -0.138 52.884 53.050 -0.047 0.000 0.873 36 N CB -0.060 38.398 38.487 -0.049 0.000 1.222 36 N HN -0.060 nan 8.380 nan 0.000 0.507 37 V N 1.129 120.991 119.914 -0.088 0.000 2.667 37 V HA -0.063 4.058 4.120 0.000 0.000 0.252 37 V C 1.643 177.637 176.094 -0.167 0.000 1.065 37 V CA 1.463 63.657 62.300 -0.177 0.000 1.083 37 V CB -0.354 31.371 31.823 -0.163 0.000 0.692 37 V HN 0.185 nan 8.190 nan 0.000 0.468 38 K N -0.147 120.250 120.400 -0.005 0.000 2.362 38 K HA -0.111 4.209 4.320 0.000 0.000 0.200 38 K C 1.650 178.308 176.600 0.096 0.000 1.046 38 K CA 0.933 57.293 56.287 0.121 0.000 0.952 38 K CB -0.163 32.395 32.500 0.098 0.000 0.753 38 K HN 0.532 nan 8.250 nan 0.000 0.466 39 Q N 0.560 120.362 119.800 0.003 0.000 2.280 39 Q HA 0.089 4.429 4.340 0.000 0.000 0.202 39 Q C -0.310 175.673 176.000 -0.028 0.000 0.903 39 Q CA -0.177 55.631 55.803 0.008 0.000 0.948 39 Q CB 0.202 28.933 28.738 -0.011 0.000 1.058 39 Q HN 0.023 nan 8.270 nan 0.000 0.493 40 L N 1.559 122.709 121.223 -0.122 0.000 2.360 40 L HA 0.212 4.552 4.340 0.000 0.000 0.276 40 L C -0.774 176.152 176.870 0.095 0.000 1.121 40 L CA 0.478 55.180 54.840 -0.231 0.000 0.845 40 L CB 0.308 41.859 42.059 -0.847 0.000 1.143 40 L HN -0.138 nan 8.230 nan 0.000 0.452 41 K N 3.500 123.996 120.400 0.159 0.000 2.477 41 K HA 0.293 4.613 4.320 0.000 0.000 0.255 41 K C -0.876 175.911 176.600 0.311 0.000 0.952 41 K CA -0.804 55.652 56.287 0.281 0.000 0.826 41 K CB 1.288 33.899 32.500 0.186 0.000 1.331 41 K HN 0.563 nan 8.250 nan 0.000 0.437 42 H N 1.063 120.205 119.070 0.121 0.000 3.167 42 H HA -0.044 4.512 4.556 0.000 0.000 0.306 42 H C 0.376 175.641 175.328 -0.106 0.000 0.965 42 H CA 1.104 56.989 56.048 -0.272 0.000 1.408 42 H CB 0.896 30.492 29.762 -0.277 0.000 1.406 42 H HN 0.713 nan 8.280 nan 0.000 0.576 43 A N 6.673 129.247 122.820 -0.409 0.000 1.920 43 A HA 0.142 4.462 4.320 0.000 0.000 0.209 43 A C 0.032 177.701 177.584 0.143 0.000 1.229 43 A CA 0.885 52.913 52.037 -0.014 0.000 0.671 43 A CB 0.516 19.616 19.000 0.168 0.000 0.886 43 A HN 0.852 nan 8.150 nan 0.000 0.461 44 W N -2.282 118.771 121.300 -0.412 0.000 3.002 44 W HA 0.535 5.195 4.660 -0.000 0.000 0.346 44 W C -1.401 175.013 176.519 -0.174 0.000 1.158 44 W CA -0.216 57.061 57.345 -0.114 0.000 1.150 44 W CB -0.028 29.445 29.460 0.023 0.000 1.446 44 W HN 0.482 nan 8.180 nan 0.000 0.564 45 S N 0.602 116.499 115.700 0.329 0.000 2.588 45 S HA 0.883 5.353 4.470 0.000 0.000 0.275 45 S C -1.751 173.061 174.600 0.353 0.000 1.130 45 S CA -0.739 57.549 58.200 0.146 0.000 0.855 45 S CB 3.128 66.434 63.200 0.175 0.000 1.116 45 S HN 0.857 nan 8.310 nan 0.000 0.472 46 F N 1.180 121.154 119.950 0.041 0.000 2.607 46 F HA 0.652 5.179 4.527 -0.000 0.000 0.322 46 F C -0.533 175.204 175.800 -0.106 0.000 1.176 46 F CA -0.304 57.706 58.000 0.016 0.000 0.977 46 F CB 1.949 41.011 39.000 0.104 0.000 1.242 46 F HN 0.745 nan 8.300 nan 0.000 0.465 47 S N 2.971 118.099 115.700 -0.955 0.000 2.499 47 S HA 0.299 4.769 4.470 0.000 0.000 0.279 47 S C 1.014 174.936 174.600 -1.130 0.000 1.219 47 S CA 0.204 57.931 58.200 -0.787 0.000 1.062 47 S CB 0.991 63.891 63.200 -0.500 0.000 0.978 47 S HN 0.866 nan 8.310 nan 0.000 0.489 48 T N 1.585 115.771 114.554 -0.613 0.000 3.081 48 T HA 0.286 4.636 4.350 0.000 0.000 0.255 48 T C 1.446 176.089 174.700 -0.095 0.000 1.113 48 T CA 0.668 62.540 62.100 -0.380 0.000 1.082 48 T CB -0.368 68.608 68.868 0.180 0.000 0.939 48 T HN 1.561 nan 8.240 nan 0.000 0.506 49 G N 0.825 109.547 108.800 -0.131 0.000 2.143 49 G HA2 -0.175 3.785 3.960 0.000 0.000 0.249 49 G HA3 -0.175 3.785 3.960 0.000 0.000 0.249 49 G C -0.267 174.679 174.900 0.076 0.000 0.981 49 G CA 0.132 45.220 45.100 -0.021 0.000 0.665 49 G HN 0.609 nan 8.290 nan 0.000 0.528 50 E N -0.720 119.561 120.200 0.135 0.000 2.336 50 E HA 0.758 5.108 4.350 0.000 0.000 0.267 50 E C 0.694 177.435 176.600 0.234 0.000 0.906 50 E CA -0.695 55.831 56.400 0.211 0.000 0.781 50 E CB 1.870 31.732 29.700 0.271 0.000 1.261 50 E HN 0.232 nan 8.360 nan 0.000 0.436 51 L N 0.628 121.989 121.223 0.229 0.000 2.805 51 L HA 0.488 4.828 4.340 0.000 0.000 0.242 51 L C 0.175 177.230 176.870 0.310 0.000 1.180 51 L CA -0.769 54.165 54.840 0.156 0.000 1.001 51 L CB 0.278 42.321 42.059 -0.027 0.000 1.864 51 L HN 0.530 nan 8.230 nan 0.000 0.551 52 H N -1.409 117.707 119.070 0.076 0.000 4.827 52 H HA -0.128 4.428 4.556 0.000 0.000 0.256 52 H C -0.054 175.385 175.328 0.185 0.000 0.525 52 H CA 0.568 56.652 56.048 0.060 0.000 0.694 52 H CB -0.764 29.021 29.762 0.038 0.000 0.862 52 H HN 0.821 nan 8.280 nan 0.000 0.305 53 G N 1.325 110.287 108.800 0.271 0.000 2.340 53 G HA2 0.173 4.133 3.960 0.000 0.000 0.245 53 G HA3 0.173 4.133 3.960 0.000 0.000 0.245 53 G C -0.157 174.880 174.900 0.228 0.000 1.294 53 G CA -0.168 45.081 45.100 0.249 0.000 0.896 53 G HN 0.510 nan 8.290 nan 0.000 0.522 54 H N 2.653 121.803 119.070 0.133 0.000 2.661 54 H HA 0.205 4.761 4.556 0.000 0.000 0.290 54 H C 0.090 175.513 175.328 0.158 0.000 1.082 54 H CA -0.186 55.924 56.048 0.103 0.000 1.234 54 H CB 1.183 30.968 29.762 0.038 0.000 1.387 54 H HN 0.609 nan 8.280 nan 0.000 0.476 55 E N 1.214 121.573 120.200 0.265 0.000 2.302 55 E HA 0.443 4.793 4.350 0.000 0.000 0.255 55 E C 0.710 177.578 176.600 0.446 0.000 1.099 55 E CA -0.534 56.099 56.400 0.388 0.000 0.929 55 E CB 1.481 31.453 29.700 0.453 0.000 1.203 55 E HN 0.749 nan 8.360 nan 0.000 0.459 56 G N -0.118 108.988 108.800 0.510 0.000 2.641 56 G HA2 0.012 3.972 3.960 0.000 0.000 0.254 56 G HA3 0.012 3.972 3.960 0.000 0.000 0.254 56 G C -0.658 174.248 174.900 0.010 0.000 1.315 56 G CA -0.321 45.053 45.100 0.457 0.000 0.907 56 G HN 0.885 nan 8.290 nan 0.000 0.572 57 A N -0.456 122.349 122.820 -0.026 0.000 2.609 57 A HA 0.921 5.241 4.320 0.000 0.000 0.291 57 A C -2.655 174.965 177.584 0.061 0.000 1.096 57 A CA -0.117 51.799 52.037 -0.201 0.000 0.684 57 A CB 1.632 20.166 19.000 -0.777 0.000 1.282 57 A HN 1.074 nan 8.150 nan 0.000 0.412 58 P HA 0.361 nan 4.420 nan 0.000 0.271 58 P C -0.751 176.564 177.300 0.025 0.000 1.233 58 P CA 0.001 63.138 63.100 0.062 0.000 0.789 58 P CB 0.478 32.155 31.700 -0.038 0.000 0.951 59 L N 0.721 122.029 121.223 0.141 0.000 2.325 59 L HA 0.421 4.761 4.340 0.000 0.000 0.279 59 L C 0.044 176.957 176.870 0.072 0.000 1.054 59 L CA -1.060 53.901 54.840 0.202 0.000 0.804 59 L CB 1.542 43.749 42.059 0.246 0.000 1.200 59 L HN 0.081 nan 8.230 nan 0.000 0.436 60 V N 4.442 124.380 119.914 0.040 0.000 2.378 60 V HA 0.376 4.496 4.120 0.000 0.000 0.288 60 V C -0.228 175.833 176.094 -0.054 0.000 1.016 60 V CA -0.439 61.779 62.300 -0.137 0.000 0.840 60 V CB 1.918 33.525 31.823 -0.359 0.000 0.994 60 V HN 0.393 nan 8.190 nan 0.000 0.431 61 I N 4.948 125.460 120.570 -0.096 0.000 2.405 61 I HA 0.631 4.801 4.170 0.000 0.000 0.280 61 I C 1.006 177.071 176.117 -0.086 0.000 1.027 61 I CA 0.235 61.450 61.300 -0.141 0.000 1.161 61 I CB 0.130 37.916 38.000 -0.357 0.000 1.300 61 I HN 0.825 nan 8.210 nan 0.000 0.463 62 G N 6.932 115.716 108.800 -0.027 0.000 2.591 62 G HA2 -0.311 3.649 3.960 0.000 0.000 0.298 62 G HA3 -0.311 3.649 3.960 0.000 0.000 0.298 62 G C 0.542 175.453 174.900 0.018 0.000 1.195 62 G CA 0.425 45.535 45.100 0.018 0.000 0.989 62 G HN 0.451 nan 8.290 nan 0.000 0.551 63 D N 0.707 121.108 120.400 0.001 0.000 2.352 63 D HA 0.322 4.962 4.640 0.000 0.000 0.232 63 D C 0.727 176.898 176.300 -0.216 0.000 1.055 63 D CA 0.768 54.741 54.000 -0.045 0.000 0.891 63 D CB 0.244 41.045 40.800 0.001 0.000 0.897 63 D HN 0.376 nan 8.370 nan 0.000 0.529 64 V N 1.237 120.989 119.914 -0.269 0.000 2.604 64 V HA 0.403 4.523 4.120 0.000 0.000 0.305 64 V C -0.132 175.608 176.094 -0.590 0.000 1.043 64 V CA -0.815 61.203 62.300 -0.469 0.000 0.888 64 V CB 2.540 34.064 31.823 -0.497 0.000 0.995 64 V HN -0.041 nan 8.190 nan 0.000 0.429 65 M N 4.275 123.455 119.600 -0.699 0.000 2.528 65 M HA 0.657 5.137 4.480 0.000 0.000 0.321 65 M C -2.129 173.729 176.300 -0.736 0.000 1.153 65 M CA -0.521 54.425 55.300 -0.588 0.000 0.951 65 M CB 2.258 34.606 32.600 -0.420 0.000 1.705 65 M HN 0.666 nan 8.290 nan 0.000 0.451 66 Y N 2.525 122.710 120.300 -0.193 0.000 2.376 66 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 66 Y C -0.412 175.475 175.900 -0.022 0.000 0.965 66 Y CA -0.746 57.262 58.100 -0.153 0.000 1.078 66 Y CB 1.994 40.399 38.460 -0.091 0.000 1.193 66 Y HN 0.470 nan 8.280 nan 0.000 0.452 67 V N 4.093 124.129 119.914 0.203 0.000 2.823 67 V HA 0.683 4.803 4.120 0.000 0.000 0.312 67 V C -1.354 175.045 176.094 0.508 0.000 1.072 67 V CA -0.344 62.157 62.300 0.336 0.000 0.937 67 V CB 1.914 33.858 31.823 0.202 0.000 1.013 67 V HN 0.935 nan 8.190 nan 0.000 0.430 68 H N 2.976 122.244 119.070 0.332 0.000 2.768 68 H HA 0.790 5.347 4.556 0.000 0.000 0.371 68 H C -0.571 174.952 175.328 0.325 0.000 1.151 68 H CA -0.072 56.147 56.048 0.284 0.000 1.165 68 H CB 1.614 31.494 29.762 0.198 0.000 1.722 68 H HN 0.878 nan 8.280 nan 0.000 0.543 69 S N 1.880 117.682 115.700 0.170 0.000 2.768 69 S HA 0.511 4.981 4.470 0.000 0.000 0.300 69 S C 0.377 174.871 174.600 -0.176 0.000 1.122 69 S CA -0.135 58.091 58.200 0.043 0.000 0.995 69 S CB 0.908 64.290 63.200 0.303 0.000 1.195 69 S HN 0.944 nan 8.310 nan 0.000 0.547 70 S N 0.176 115.615 115.700 -0.435 0.000 2.562 70 S HA 0.342 4.812 4.470 0.000 0.000 0.256 70 S C 0.024 174.660 174.600 0.059 0.000 1.248 70 S CA -0.676 57.438 58.200 -0.144 0.000 0.988 70 S CB -0.669 62.448 63.200 -0.138 0.000 1.035 70 S HN 0.727 nan 8.310 nan 0.000 0.548 71 F N 3.259 123.191 119.950 -0.031 0.000 2.563 71 F HA 0.305 4.832 4.527 -0.000 0.000 0.363 71 F C -1.546 174.255 175.800 0.003 0.000 1.123 71 F CA -1.887 56.106 58.000 -0.011 0.000 1.307 71 F CB 0.682 39.655 39.000 -0.044 0.000 1.115 71 F HN 0.329 nan 8.300 nan 0.000 0.592 72 P HA 0.059 nan 4.420 nan 0.000 0.243 72 P C -1.274 175.793 177.300 -0.387 0.000 1.668 72 P CA 0.114 62.481 63.100 -1.220 0.000 0.898 72 P CB -0.645 30.380 31.700 -1.124 0.000 1.637 73 N N -0.863 117.764 118.700 -0.121 0.000 2.681 73 N HA -0.158 4.582 4.740 0.000 0.000 0.259 73 N C -0.475 175.027 175.510 -0.014 0.000 1.066 73 N CA 0.454 53.516 53.050 0.021 0.000 0.717 73 N CB -1.365 37.178 38.487 0.094 0.000 0.885 73 N HN 0.361 nan 8.380 nan 0.000 0.547 74 K N 0.475 120.837 120.400 -0.064 0.000 2.126 74 K HA 0.485 4.805 4.320 0.000 0.000 0.257 74 K C 0.129 176.572 176.600 -0.262 0.000 1.007 74 K CA -0.031 56.122 56.287 -0.224 0.000 0.928 74 K CB 0.860 33.137 32.500 -0.371 0.000 1.013 74 K HN 0.067 nan 8.250 nan 0.000 0.473 75 T N 1.901 116.222 114.554 -0.388 0.000 2.848 75 T HA 0.518 4.868 4.350 0.000 0.000 0.285 75 T C -1.149 173.225 174.700 -0.544 0.000 0.995 75 T CA -0.648 61.318 62.100 -0.224 0.000 0.970 75 T CB 0.373 69.328 68.868 0.145 0.000 0.976 75 T HN 0.246 nan 8.240 nan 0.000 0.441 76 F N 1.198 121.120 119.950 -0.047 0.000 2.546 76 F HA 0.768 5.295 4.527 0.000 0.000 0.320 76 F C 0.310 175.742 175.800 -0.612 0.000 1.076 76 F CA -1.202 56.632 58.000 -0.277 0.000 0.928 76 F CB 1.576 40.437 39.000 -0.231 0.000 1.189 76 F HN 0.618 nan 8.300 nan 0.000 0.465 77 A N 2.807 125.129 122.820 -0.830 0.000 2.330 77 A HA 0.878 5.198 4.320 0.000 0.000 0.327 77 A C -1.598 175.533 177.584 -0.755 0.000 1.155 77 A CA -0.570 50.821 52.037 -1.076 0.000 0.803 77 A CB 1.029 18.949 19.000 -1.800 0.000 1.208 77 A HN 0.651 nan 8.150 nan 0.000 0.477 78 L N 1.700 122.495 121.223 -0.714 0.000 2.436 78 L HA 0.390 4.730 4.340 0.000 0.000 0.268 78 L C -0.773 175.779 176.870 -0.529 0.000 0.974 78 L CA -0.276 54.211 54.840 -0.590 0.000 0.826 78 L CB 2.131 43.824 42.059 -0.610 0.000 1.291 78 L HN 0.769 nan 8.230 nan 0.000 0.406 79 D N 3.254 123.400 120.400 -0.424 0.000 2.344 79 D HA 0.124 4.764 4.640 0.000 0.000 0.253 79 D C 1.076 177.115 176.300 -0.436 0.000 1.255 79 D CA 0.194 53.993 54.000 -0.334 0.000 0.894 79 D CB 0.788 41.484 40.800 -0.172 0.000 1.067 79 D HN 0.498 nan 8.370 nan 0.000 0.492 80 L N 3.480 124.407 121.223 -0.493 0.000 2.265 80 L HA -0.144 4.196 4.340 0.000 0.000 0.215 80 L C 1.669 178.149 176.870 -0.650 0.000 1.117 80 L CA 0.512 54.935 54.840 -0.694 0.000 0.782 80 L CB -0.231 41.299 42.059 -0.882 0.000 0.914 80 L HN 0.427 nan 8.230 nan 0.000 0.441 81 N N -0.399 118.091 118.700 -0.351 0.000 2.459 81 N HA -0.112 4.628 4.740 0.000 0.000 0.181 81 N C 0.209 175.550 175.510 -0.281 0.000 1.046 81 N CA 0.937 53.886 53.050 -0.168 0.000 0.904 81 N CB 0.037 38.492 38.487 -0.054 0.000 0.964 81 N HN 0.240 nan 8.380 nan 0.000 0.444 82 D N -1.241 118.961 120.400 -0.329 0.000 3.250 82 D HA 0.111 4.751 4.640 0.000 0.000 0.252 82 D C -2.189 173.982 176.300 -0.214 0.000 1.342 82 D CA -1.063 52.793 54.000 -0.239 0.000 0.807 82 D CB 0.708 41.465 40.800 -0.072 0.000 1.449 82 D HN -0.097 nan 8.370 nan 0.000 0.610 83 P HA -0.016 nan 4.420 nan 0.000 0.222 83 P C 1.584 178.706 177.300 -0.297 0.000 1.147 83 P CA 0.786 63.501 63.100 -0.641 0.000 0.790 83 P CB 0.166 30.921 31.700 -1.575 0.000 0.780 84 G N -0.887 107.881 108.800 -0.054 0.000 2.485 84 G HA2 -0.230 3.730 3.960 0.000 0.000 0.221 84 G HA3 -0.230 3.730 3.960 0.000 0.000 0.221 84 G C 0.707 175.645 174.900 0.062 0.000 1.115 84 G CA 0.370 45.487 45.100 0.029 0.000 0.751 84 G HN 0.397 nan 8.290 nan 0.000 0.567 85 H N -0.385 118.638 119.070 -0.078 0.000 2.517 85 H HA 0.423 4.979 4.556 0.000 0.000 0.317 85 H C -0.649 174.613 175.328 -0.110 0.000 1.080 85 H CA -0.917 55.095 56.048 -0.061 0.000 1.301 85 H CB 0.808 30.540 29.762 -0.049 0.000 1.425 85 H HN -0.045 nan 8.280 nan 0.000 0.471 86 I N 7.360 127.702 120.570 -0.381 0.000 2.291 86 I HA -0.064 4.106 4.170 0.000 0.000 0.290 86 I C 1.268 177.079 176.117 -0.509 0.000 1.050 86 I CA -0.217 60.864 61.300 -0.365 0.000 1.245 86 I CB 1.179 39.116 38.000 -0.106 0.000 1.405 86 I HN 0.642 nan 8.210 nan 0.000 0.478 87 L N 7.229 128.163 121.223 -0.481 0.000 2.042 87 L HA -0.059 4.281 4.340 0.000 0.000 0.210 87 L C 0.545 177.418 176.870 0.004 0.000 1.076 87 L CA 1.410 56.074 54.840 -0.294 0.000 0.749 87 L CB -0.231 41.698 42.059 -0.217 0.000 0.893 87 L HN 0.653 nan 8.230 nan 0.000 0.432 88 W N -2.423 118.829 121.300 -0.080 0.000 2.982 88 W HA 0.530 5.190 4.660 0.000 0.000 0.344 88 W C -1.566 174.983 176.519 0.050 0.000 1.215 88 W CA -0.783 56.561 57.345 -0.001 0.000 1.182 88 W CB 1.246 30.718 29.460 0.021 0.000 1.437 88 W HN -0.290 nan 8.180 nan 0.000 0.570 89 Q N 1.561 121.692 119.800 0.552 0.000 2.295 89 Q HA 0.224 4.564 4.340 0.000 0.000 0.268 89 Q C -1.836 174.386 176.000 0.370 0.000 1.010 89 Q CA -0.414 55.579 55.803 0.316 0.000 0.856 89 Q CB 2.691 31.550 28.738 0.201 0.000 1.349 89 Q HN 0.571 nan 8.270 nan 0.000 0.412 90 H N 2.064 121.254 119.070 0.200 0.000 2.466 90 H HA 0.506 5.062 4.556 -0.000 0.000 0.338 90 H C -1.388 173.897 175.328 -0.071 0.000 1.091 90 H CA -0.349 55.746 56.048 0.079 0.000 1.207 90 H CB 1.656 31.498 29.762 0.134 0.000 1.466 90 H HN 0.566 nan 8.280 nan 0.000 0.493 91 S N 7.279 122.613 115.700 -0.610 0.000 2.542 91 S HA 0.246 4.716 4.470 0.000 0.000 0.245 91 S C -2.526 171.771 174.600 -0.504 0.000 1.325 91 S CA -1.055 56.892 58.200 -0.421 0.000 1.176 91 S CB 1.197 64.258 63.200 -0.231 0.000 1.045 91 S HN 0.602 nan 8.310 nan 0.000 0.481 92 P HA 0.073 nan 4.420 nan 0.000 0.266 92 P C -0.622 176.543 177.300 -0.226 0.000 1.195 92 P CA -0.264 62.662 63.100 -0.289 0.000 0.768 92 P CB 0.423 32.031 31.700 -0.153 0.000 0.838 93 K N 3.835 124.134 120.400 -0.168 0.000 2.273 93 K HA 0.209 4.529 4.320 0.000 0.000 0.287 93 K C 0.117 176.666 176.600 -0.084 0.000 1.089 93 K CA -0.081 56.137 56.287 -0.115 0.000 0.909 93 K CB 0.654 33.106 32.500 -0.080 0.000 1.123 93 K HN 0.532 nan 8.250 nan 0.000 0.473 94 Q N 0.806 120.572 119.800 -0.057 0.000 2.399 94 Q HA 0.194 4.534 4.340 0.000 0.000 0.276 94 Q C -0.882 175.204 176.000 0.144 0.000 1.098 94 Q CA -1.086 54.755 55.803 0.064 0.000 0.827 94 Q CB 1.758 30.599 28.738 0.172 0.000 1.386 94 Q HN 0.347 nan 8.270 nan 0.000 0.443 95 D N 1.742 122.242 120.400 0.167 0.000 2.346 95 D HA 0.071 4.711 4.640 0.000 0.000 0.260 95 D C -1.717 174.696 176.300 0.188 0.000 1.252 95 D CA -1.810 52.274 54.000 0.140 0.000 0.895 95 D CB 1.119 41.980 40.800 0.102 0.000 1.097 95 D HN 0.185 nan 8.370 nan 0.000 0.489 96 P HA -0.098 nan 4.420 nan 0.000 0.223 96 P C 0.809 178.143 177.300 0.057 0.000 1.144 96 P CA 0.800 64.013 63.100 0.190 0.000 0.783 96 P CB 0.164 31.952 31.700 0.145 0.000 0.771 97 A N 0.013 122.857 122.820 0.040 0.000 2.121 97 A HA 0.036 4.356 4.320 0.000 0.000 0.218 97 A C 2.254 179.806 177.584 -0.054 0.000 1.154 97 A CA 1.343 53.376 52.037 -0.007 0.000 0.679 97 A CB -1.272 17.729 19.000 0.002 0.000 0.795 97 A HN 0.205 nan 8.150 nan 0.000 0.458 98 A N 0.629 123.413 122.820 -0.059 0.000 1.948 98 A HA -0.231 4.089 4.320 0.000 0.000 0.220 98 A C 2.148 179.580 177.584 -0.253 0.000 1.177 98 A CA 1.629 53.592 52.037 -0.124 0.000 0.636 98 A CB -0.502 18.456 19.000 -0.070 0.000 0.815 98 A HN 0.587 nan 8.150 nan 0.000 0.449 99 R N 0.161 120.429 120.500 -0.387 0.000 2.200 99 R HA -0.124 4.216 4.340 0.000 0.000 0.234 99 R C 2.330 178.543 176.300 -0.145 0.000 1.127 99 R CA 1.527 57.418 56.100 -0.348 0.000 0.989 99 R CB -0.377 29.739 30.300 -0.307 0.000 0.869 99 R HN 0.739 nan 8.270 nan 0.000 0.459 100 S N -0.073 115.571 115.700 -0.094 0.000 2.501 100 S HA -0.025 4.445 4.470 0.000 0.000 0.220 100 S C 1.850 176.464 174.600 0.024 0.000 0.997 100 S CA 0.491 58.680 58.200 -0.017 0.000 0.919 100 S CB 0.211 63.405 63.200 -0.010 0.000 0.778 100 S HN 0.218 nan 8.310 nan 0.000 0.523 101 V N -1.356 118.512 119.914 -0.076 0.000 3.647 101 V HA 0.622 4.742 4.120 0.000 0.000 0.279 101 V C 0.900 176.937 176.094 -0.095 0.000 1.314 101 V CA -0.292 61.904 62.300 -0.174 0.000 1.125 101 V CB -1.177 30.514 31.823 -0.220 0.000 0.907 101 V HN 0.559 nan 8.190 nan 0.000 0.434 102 A N 0.433 123.229 122.820 -0.039 0.000 2.454 102 A HA 0.351 4.671 4.320 0.000 0.000 0.260 102 A C 1.390 179.014 177.584 0.066 0.000 1.106 102 A CA 0.339 52.358 52.037 -0.029 0.000 0.780 102 A CB 0.213 19.174 19.000 -0.066 0.000 1.044 102 A HN 1.009 nan 8.150 nan 0.000 0.498 103 C N 0.030 119.354 119.300 0.039 0.000 2.504 103 C HA 0.225 4.685 4.460 0.000 0.000 0.279 103 C C 0.929 175.824 174.990 -0.158 0.000 1.358 103 C CA 0.387 59.433 59.018 0.047 0.000 1.747 103 C CB -1.425 26.333 27.740 0.030 0.000 2.037 103 C HN 0.747 nan 8.230 nan 0.000 0.503 104 C N 2.363 121.586 119.300 -0.129 0.000 3.359 104 C HA 0.591 5.051 4.460 0.000 0.000 0.194 104 C C -0.671 174.394 174.990 0.125 0.000 1.659 104 C CA -0.533 58.443 59.018 -0.070 0.000 1.338 104 C CB -2.270 25.379 27.740 -0.152 0.000 2.109 104 C HN 0.786 nan 8.230 nan 0.000 0.518 105 D N 0.344 120.873 120.400 0.216 0.000 10.694 105 D HA -0.149 4.491 4.640 0.000 0.000 0.343 105 D C -0.418 175.993 176.300 0.185 0.000 3.140 105 D CA 0.228 54.445 54.000 0.361 0.000 2.670 105 D CB -0.007 41.013 40.800 0.367 0.000 1.232 105 D HN 0.443 nan 8.370 nan 0.000 0.946 106 L N 1.430 122.730 121.223 0.128 0.000 2.727 106 L HA 0.267 4.607 4.340 0.000 0.000 0.237 106 L C 0.684 177.613 176.870 0.098 0.000 1.370 106 L CA -0.616 54.233 54.840 0.015 0.000 1.248 106 L CB -0.839 41.120 42.059 -0.168 0.000 1.556 106 L HN 0.298 nan 8.230 nan 0.000 0.420 107 V N -2.757 117.237 119.914 0.133 0.000 3.109 107 V HA 0.586 4.706 4.120 0.000 0.000 0.317 107 V C -0.143 176.062 176.094 0.186 0.000 1.074 107 V CA -0.722 61.678 62.300 0.168 0.000 1.033 107 V CB 2.084 34.050 31.823 0.237 0.000 1.111 107 V HN 0.478 nan 8.190 nan 0.000 0.458 108 N N 0.897 119.736 118.700 0.232 0.000 2.406 108 N HA 0.394 5.134 4.740 0.000 0.000 0.283 108 N C -0.267 175.471 175.510 0.380 0.000 1.074 108 N CA -0.626 52.590 53.050 0.276 0.000 0.916 108 N CB 2.694 41.361 38.487 0.300 0.000 1.639 108 N HN 0.736 nan 8.380 nan 0.000 0.485 109 R N 1.414 122.088 120.500 0.290 0.000 2.359 109 R HA 0.318 4.658 4.340 0.000 0.000 0.231 109 R C 0.682 177.152 176.300 0.284 0.000 0.913 109 R CA 0.273 56.578 56.100 0.342 0.000 1.075 109 R CB 0.219 30.593 30.300 0.123 0.000 1.087 109 R HN 0.761 nan 8.270 nan 0.000 0.515 110 G N 0.165 108.904 108.800 -0.102 0.000 2.353 110 G HA2 -0.086 3.874 3.960 0.000 0.000 0.615 110 G HA3 -0.086 3.874 3.960 0.000 0.000 0.615 110 G C -1.264 173.507 174.900 -0.216 0.000 1.280 110 G CA -1.141 43.582 45.100 -0.630 0.000 1.000 110 G HN 0.016 nan 8.290 nan 0.000 0.516 111 L N 0.041 121.192 121.223 -0.119 0.000 2.358 111 L HA 0.897 5.237 4.340 0.000 0.000 0.268 111 L C 0.871 177.838 176.870 0.162 0.000 1.032 111 L CA -0.475 54.389 54.840 0.040 0.000 0.805 111 L CB 1.689 43.769 42.059 0.035 0.000 1.253 111 L HN 1.298 nan 8.230 nan 0.000 0.452 112 A N 0.413 123.322 122.820 0.148 0.000 2.386 112 A HA 0.719 5.039 4.320 0.000 0.000 0.308 112 A C -1.843 175.836 177.584 0.158 0.000 1.128 112 A CA -0.425 51.717 52.037 0.175 0.000 0.789 112 A CB 1.369 20.468 19.000 0.165 0.000 1.325 112 A HN 0.668 nan 8.150 nan 0.000 0.437 113 Y N -0.361 119.948 120.300 0.014 0.000 2.406 113 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 113 Y C -1.554 174.380 175.900 0.057 0.000 0.975 113 Y CA -0.771 57.316 58.100 -0.021 0.000 1.056 113 Y CB 1.556 39.988 38.460 -0.047 0.000 1.210 113 Y HN 0.831 nan 8.280 nan 0.000 0.448 114 W N 10.533 131.393 121.300 -0.733 0.000 2.361 114 W HA 0.598 5.258 4.660 0.000 0.000 0.314 114 W C -2.994 173.010 176.519 -0.858 0.000 1.041 114 W CA -2.846 54.143 57.345 -0.592 0.000 1.241 114 W CB 1.469 30.747 29.460 -0.304 0.000 1.279 114 W HN 0.372 nan 8.180 nan 0.000 0.436 115 P HA 0.253 nan 4.420 nan 0.000 0.281 115 P C 0.233 176.595 177.300 -1.564 0.000 1.252 115 P CA 0.130 62.558 63.100 -1.119 0.000 0.778 115 P CB 1.238 32.607 31.700 -0.552 0.000 0.895 116 G N 2.427 110.658 108.800 -0.949 0.000 2.532 116 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 116 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 116 G C -0.716 173.979 174.900 -0.342 0.000 1.349 116 G CA -0.423 44.248 45.100 -0.715 0.000 1.038 116 G HN 0.541 nan 8.290 nan 0.000 0.518 117 D N -3.372 116.965 120.400 -0.104 0.000 3.236 117 D HA 0.173 4.813 4.640 0.000 0.000 0.325 117 D C 0.714 177.028 176.300 0.024 0.000 1.352 117 D CA -0.004 53.977 54.000 -0.033 0.000 0.979 117 D CB -0.050 40.750 40.800 0.000 0.000 1.410 117 D HN 0.352 nan 8.370 nan 0.000 0.588 118 D N -0.371 120.050 120.400 0.036 0.000 2.264 118 D HA -0.131 4.509 4.640 0.000 0.000 0.208 118 D C 1.213 177.553 176.300 0.067 0.000 0.966 118 D CA 1.008 55.035 54.000 0.044 0.000 0.864 118 D CB 0.098 40.921 40.800 0.037 0.000 0.933 118 D HN 0.169 nan 8.370 nan 0.000 0.499 119 K N -0.543 119.914 120.400 0.093 0.000 2.276 119 K HA 0.157 4.477 4.320 0.000 0.000 0.198 119 K C 0.007 176.699 176.600 0.152 0.000 1.052 119 K CA 0.607 56.962 56.287 0.113 0.000 0.984 119 K CB 0.839 33.406 32.500 0.112 0.000 0.836 119 K HN 0.006 nan 8.250 nan 0.000 0.490 120 T N 2.671 117.339 114.554 0.190 0.000 2.879 120 T HA 0.360 4.710 4.350 0.000 0.000 0.290 120 T C -2.859 171.933 174.700 0.154 0.000 0.993 120 T CA -1.814 60.409 62.100 0.206 0.000 0.975 120 T CB 2.189 71.216 68.868 0.265 0.000 0.981 120 T HN -0.134 nan 8.240 nan 0.000 0.439 121 P HA 0.248 nan 4.420 nan 0.000 0.274 121 P C -0.220 177.051 177.300 -0.047 0.000 1.237 121 P CA -0.462 62.602 63.100 -0.061 0.000 0.793 121 P CB 0.418 32.041 31.700 -0.129 0.000 0.977 122 S N 0.529 116.172 115.700 -0.095 0.000 2.593 122 S HA 0.045 4.515 4.470 0.000 0.000 0.300 122 S C 0.341 174.857 174.600 -0.141 0.000 1.267 122 S CA 0.187 58.287 58.200 -0.168 0.000 1.065 122 S CB -0.676 62.472 63.200 -0.087 0.000 0.807 122 S HN 0.225 nan 8.310 nan 0.000 0.499 123 L N 4.046 125.176 121.223 -0.155 0.000 2.346 123 L HA 0.543 4.883 4.340 0.000 0.000 0.274 123 L C -0.274 176.506 176.870 -0.149 0.000 1.007 123 L CA -0.822 53.902 54.840 -0.193 0.000 0.818 123 L CB 1.196 43.143 42.059 -0.188 0.000 1.284 123 L HN 0.430 nan 8.230 nan 0.000 0.424 124 I N 4.051 124.548 120.570 -0.122 0.000 2.353 124 I HA 0.334 4.504 4.170 0.000 0.000 0.293 124 I C -0.073 175.958 176.117 -0.145 0.000 0.992 124 I CA -0.326 60.917 61.300 -0.094 0.000 1.268 124 I CB 1.688 39.618 38.000 -0.116 0.000 1.387 124 I HN 0.318 nan 8.210 nan 0.000 0.478 125 I N 6.978 127.494 120.570 -0.090 0.000 2.441 125 I HA 0.434 4.604 4.170 0.000 0.000 0.295 125 I C 0.078 176.168 176.117 -0.044 0.000 0.994 125 I CA -0.687 60.540 61.300 -0.122 0.000 1.144 125 I CB 1.596 39.571 38.000 -0.042 0.000 1.314 125 I HN 0.563 nan 8.210 nan 0.000 0.445 126 K N 2.921 123.287 120.400 -0.057 0.000 2.512 126 K HA 0.755 5.075 4.320 0.000 0.000 0.263 126 K C -0.805 175.822 176.600 0.046 0.000 0.966 126 K CA -0.706 55.591 56.287 0.017 0.000 0.851 126 K CB 2.200 34.717 32.500 0.028 0.000 1.395 126 K HN 0.557 nan 8.250 nan 0.000 0.440 127 T N -1.141 113.468 114.554 0.092 0.000 2.948 127 T HA 0.423 4.773 4.350 0.000 0.000 0.285 127 T C -0.340 174.445 174.700 0.142 0.000 1.019 127 T CA -0.797 61.376 62.100 0.122 0.000 1.013 127 T CB 1.472 70.422 68.868 0.138 0.000 1.117 127 T HN 0.601 nan 8.240 nan 0.000 0.533 128 Q N 0.019 119.919 119.800 0.168 0.000 2.397 128 Q HA 0.413 4.753 4.340 0.000 0.000 0.275 128 Q C 0.366 176.497 176.000 0.218 0.000 1.090 128 Q CA -0.881 55.037 55.803 0.192 0.000 0.809 128 Q CB 2.635 31.482 28.738 0.182 0.000 1.362 128 Q HN 0.573 nan 8.270 nan 0.000 0.431 129 L N 2.128 123.513 121.223 0.270 0.000 2.191 129 L HA -0.176 4.164 4.340 0.000 0.000 0.212 129 L C 1.451 178.424 176.870 0.172 0.000 1.103 129 L CA 2.145 57.108 54.840 0.204 0.000 0.769 129 L CB -0.122 42.056 42.059 0.198 0.000 0.908 129 L HN 0.762 nan 8.230 nan 0.000 0.438 130 D N -1.280 119.270 120.400 0.250 0.000 2.371 130 D HA 0.067 4.707 4.640 0.000 0.000 0.234 130 D C 1.572 177.992 176.300 0.200 0.000 1.049 130 D CA 0.754 54.890 54.000 0.226 0.000 0.907 130 D CB -0.391 40.580 40.800 0.284 0.000 0.891 130 D HN 0.392 nan 8.370 nan 0.000 0.531 131 G N -0.416 108.487 108.800 0.172 0.000 2.175 131 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 131 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 131 G C -0.085 174.845 174.900 0.049 0.000 0.982 131 G CA -0.018 45.136 45.100 0.090 0.000 0.641 131 G HN 0.576 nan 8.290 nan 0.000 0.527 132 H N -0.664 118.450 119.070 0.074 0.000 2.562 132 H HA 0.639 5.195 4.556 0.000 0.000 0.352 132 H C 0.266 175.626 175.328 0.052 0.000 1.125 132 H CA -0.082 55.998 56.048 0.054 0.000 1.379 132 H CB 1.584 31.378 29.762 0.054 0.000 1.464 132 H HN 0.334 nan 8.280 nan 0.000 0.563 133 L N 3.118 124.428 121.223 0.145 0.000 2.307 133 L HA 0.546 4.886 4.340 0.000 0.000 0.284 133 L C -1.221 175.742 176.870 0.154 0.000 1.023 133 L CA -0.393 54.515 54.840 0.114 0.000 0.810 133 L CB 1.018 43.099 42.059 0.037 0.000 1.231 133 L HN 0.439 nan 8.230 nan 0.000 0.423 134 V N 3.907 123.808 119.914 -0.022 0.000 2.876 134 V HA 0.916 5.036 4.120 0.000 0.000 0.312 134 V C -0.547 175.213 176.094 -0.557 0.000 1.085 134 V CA -0.356 61.822 62.300 -0.203 0.000 0.945 134 V CB 1.901 33.646 31.823 -0.129 0.000 1.017 134 V HN 0.954 nan 8.190 nan 0.000 0.428 135 A N 4.630 126.903 122.820 -0.913 0.000 2.356 135 A HA 0.940 5.260 4.320 0.000 0.000 0.310 135 A C -1.337 175.874 177.584 -0.622 0.000 1.075 135 A CA -0.475 50.963 52.037 -0.998 0.000 0.746 135 A CB 1.175 19.043 19.000 -1.887 0.000 1.221 135 A HN 0.735 nan 8.150 nan 0.000 0.443 136 L N 1.937 122.879 121.223 -0.468 0.000 2.362 136 L HA 0.440 4.780 4.340 0.000 0.000 0.271 136 L C 0.209 176.857 176.870 -0.370 0.000 1.002 136 L CA -1.117 53.476 54.840 -0.412 0.000 0.818 136 L CB 1.780 43.585 42.059 -0.424 0.000 1.298 136 L HN 0.796 nan 8.230 nan 0.000 0.420 137 N N 1.617 120.094 118.700 -0.372 0.000 2.434 137 N HA 0.028 4.768 4.740 0.000 0.000 0.268 137 N C 0.768 176.107 175.510 -0.285 0.000 1.256 137 N CA 0.489 53.340 53.050 -0.331 0.000 0.914 137 N CB 1.770 40.094 38.487 -0.273 0.000 1.088 137 N HN 0.821 nan 8.380 nan 0.000 0.478 138 A N 5.573 128.354 122.820 -0.065 0.000 1.948 138 A HA -0.174 4.146 4.320 0.000 0.000 0.220 138 A C 1.947 179.822 177.584 0.485 0.000 1.177 138 A CA 1.393 53.575 52.037 0.240 0.000 0.636 138 A CB -0.110 19.078 19.000 0.314 0.000 0.815 138 A HN 0.803 nan 8.150 nan 0.000 0.449 139 K N -1.484 119.041 120.400 0.208 0.000 2.242 139 K HA -0.013 4.307 4.320 0.000 0.000 0.200 139 K C 1.891 178.546 176.600 0.091 0.000 1.050 139 K CA 1.500 57.944 56.287 0.261 0.000 0.981 139 K CB -0.017 32.571 32.500 0.147 0.000 0.795 139 K HN 0.700 nan 8.250 nan 0.000 0.477 140 T N -3.827 110.539 114.554 -0.314 0.000 2.978 140 T HA 0.216 4.566 4.350 0.000 0.000 0.248 140 T C 1.462 175.479 174.700 -1.137 0.000 1.018 140 T CA 0.679 62.502 62.100 -0.461 0.000 1.026 140 T CB 0.744 69.468 68.868 -0.240 0.000 1.032 140 T HN 0.272 nan 8.240 nan 0.000 0.485 141 G N 2.239 110.100 108.800 -1.565 0.000 2.176 141 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 141 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 141 G C -0.092 174.344 174.900 -0.773 0.000 0.979 141 G CA 0.289 44.224 45.100 -1.942 0.000 0.641 141 G HN 1.107 nan 8.290 nan 0.000 0.530 142 E N 1.058 120.972 120.200 -0.477 0.000 2.390 142 E HA 0.427 4.777 4.350 0.000 0.000 0.261 142 E C 0.120 176.583 176.600 -0.228 0.000 1.076 142 E CA -0.290 55.966 56.400 -0.240 0.000 0.905 142 E CB 0.505 30.123 29.700 -0.137 0.000 0.984 142 E HN 0.516 nan 8.360 nan 0.000 0.427 143 E N 2.214 122.321 120.200 -0.154 0.000 2.316 143 E HA 0.051 4.401 4.350 0.000 0.000 0.275 143 E C -0.444 176.124 176.600 -0.052 0.000 1.029 143 E CA -0.264 56.031 56.400 -0.175 0.000 0.871 143 E CB 0.617 30.246 29.700 -0.119 0.000 1.022 143 E HN 0.556 nan 8.360 nan 0.000 0.418 144 F N 3.404 123.182 119.950 -0.286 0.000 2.298 144 F HA 0.155 4.682 4.527 0.000 0.000 0.282 144 F C 0.225 175.992 175.800 -0.056 0.000 1.045 144 F CA 0.516 58.391 58.000 -0.210 0.000 1.280 144 F CB 0.554 39.359 39.000 -0.325 0.000 1.114 144 F HN 0.577 nan 8.300 nan 0.000 0.546 145 W N 0.519 121.817 121.300 -0.004 0.000 3.062 145 W HA 0.556 5.216 4.660 0.000 0.000 0.336 145 W C -1.512 174.959 176.519 -0.081 0.000 1.224 145 W CA -1.186 56.092 57.345 -0.112 0.000 1.159 145 W CB 1.024 30.396 29.460 -0.147 0.000 1.454 145 W HN -0.179 nan 8.180 nan 0.000 0.569 146 K N 1.705 122.328 120.400 0.372 0.000 2.619 146 K HA 0.461 4.781 4.320 0.000 0.000 0.251 146 K C -1.638 175.102 176.600 0.234 0.000 0.987 146 K CA -0.448 56.009 56.287 0.284 0.000 0.844 146 K CB 2.121 34.699 32.500 0.130 0.000 1.237 146 K HN 0.525 nan 8.250 nan 0.000 0.447 147 V N -0.268 119.755 119.914 0.183 0.000 2.960 147 V HA 0.606 4.726 4.120 0.000 0.000 0.315 147 V C -0.570 175.484 176.094 -0.067 0.000 1.087 147 V CA -0.936 61.345 62.300 -0.031 0.000 0.982 147 V CB 1.749 33.358 31.823 -0.357 0.000 1.039 147 V HN 0.811 nan 8.190 nan 0.000 0.437 148 E N 1.613 121.728 120.200 -0.142 0.000 2.266 148 E HA 0.469 4.819 4.350 0.000 0.000 0.277 148 E C -0.640 175.873 176.600 -0.145 0.000 1.018 148 E CA -0.130 56.090 56.400 -0.300 0.000 0.840 148 E CB 1.324 30.867 29.700 -0.261 0.000 1.082 148 E HN 0.851 nan 8.360 nan 0.000 0.395 149 N N 1.129 119.752 118.700 -0.128 0.000 2.581 149 N HA 0.246 4.986 4.740 0.000 0.000 0.274 149 N C -1.615 173.920 175.510 0.041 0.000 1.629 149 N CA -0.157 52.899 53.050 0.010 0.000 0.884 149 N CB 1.029 39.577 38.487 0.102 0.000 1.423 149 N HN 0.552 nan 8.380 nan 0.000 0.507 150 G N 0.703 109.486 108.800 -0.029 0.000 2.050 150 G HA2 0.138 4.098 3.960 0.000 0.000 0.274 150 G HA3 0.138 4.098 3.960 0.000 0.000 0.274 150 G C -2.310 172.571 174.900 -0.032 0.000 1.733 150 G CA -0.825 44.286 45.100 0.018 0.000 0.905 150 G HN 0.092 nan 8.290 nan 0.000 0.728 151 D N 2.802 123.192 120.400 -0.017 0.000 2.472 151 D HA 0.244 4.884 4.640 0.000 0.000 0.234 151 D C 2.064 178.354 176.300 -0.017 0.000 1.088 151 D CA -0.705 53.280 54.000 -0.024 0.000 0.882 151 D CB 0.835 41.616 40.800 -0.032 0.000 1.037 151 D HN 0.534 nan 8.370 nan 0.000 0.520 152 I N 1.131 121.694 120.570 -0.012 0.000 2.300 152 I HA -0.265 3.905 4.170 0.000 0.000 0.252 152 I C 1.347 177.433 176.117 -0.052 0.000 1.119 152 I CA 0.998 62.279 61.300 -0.031 0.000 1.384 152 I CB -0.078 37.909 38.000 -0.021 0.000 1.062 152 I HN 0.027 nan 8.210 nan 0.000 0.426 153 K N 1.359 121.735 120.400 -0.041 0.000 2.286 153 K HA -0.079 4.241 4.320 0.000 0.000 0.203 153 K C 1.824 178.384 176.600 -0.067 0.000 1.045 153 K CA 1.794 58.050 56.287 -0.052 0.000 0.935 153 K CB -0.639 31.836 32.500 -0.041 0.000 0.737 153 K HN 0.703 nan 8.250 nan 0.000 0.460 154 V N -4.539 115.343 119.914 -0.054 0.000 3.276 154 V HA 0.488 4.608 4.120 0.000 0.000 0.319 154 V C 0.861 176.923 176.094 -0.052 0.000 1.427 154 V CA 0.430 62.701 62.300 -0.048 0.000 1.102 154 V CB 0.243 32.060 31.823 -0.010 0.000 1.020 154 V HN 0.280 nan 8.190 nan 0.000 0.456 155 G N 0.036 108.784 108.800 -0.085 0.000 2.179 155 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 155 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 155 G C 0.031 174.886 174.900 -0.076 0.000 0.990 155 G CA 0.164 45.183 45.100 -0.135 0.000 0.646 155 G HN 0.660 nan 8.290 nan 0.000 0.517 156 Q N 1.465 121.259 119.800 -0.011 0.000 2.296 156 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 156 Q C 0.611 176.624 176.000 0.021 0.000 0.981 156 Q CA 0.828 56.658 55.803 0.046 0.000 0.905 156 Q CB 0.992 29.784 28.738 0.091 0.000 1.186 156 Q HN 0.578 nan 8.270 nan 0.000 0.399 157 T N -0.686 113.882 114.554 0.025 0.000 2.864 157 T HA 0.728 5.078 4.350 0.000 0.000 0.289 157 T C -0.556 174.184 174.700 0.067 0.000 1.082 157 T CA -0.950 61.170 62.100 0.034 0.000 1.009 157 T CB 0.923 69.785 68.868 -0.010 0.000 1.234 157 T HN 0.388 nan 8.240 nan 0.000 0.526 158 L N 1.531 122.808 121.223 0.090 0.000 2.341 158 L HA 0.570 4.910 4.340 0.000 0.000 0.278 158 L C 0.937 177.873 176.870 0.111 0.000 1.005 158 L CA -0.819 54.086 54.840 0.108 0.000 0.818 158 L CB 2.285 44.424 42.059 0.134 0.000 1.259 158 L HN 1.130 nan 8.230 nan 0.000 0.418 159 T N -2.462 112.159 114.554 0.111 0.000 3.043 159 T HA 0.110 4.460 4.350 0.000 0.000 0.272 159 T C 0.234 175.025 174.700 0.152 0.000 0.990 159 T CA -0.371 61.808 62.100 0.130 0.000 0.897 159 T CB 0.221 69.149 68.868 0.100 0.000 1.111 159 T HN 0.612 nan 8.240 nan 0.000 0.529 160 Q N 1.242 121.125 119.800 0.138 0.000 2.193 160 Q HA 0.791 5.131 4.340 0.000 0.000 0.246 160 Q C -0.438 175.614 176.000 0.087 0.000 0.959 160 Q CA -1.168 54.672 55.803 0.060 0.000 0.904 160 Q CB 1.390 30.145 28.738 0.029 0.000 1.238 160 Q HN 0.190 nan 8.270 nan 0.000 0.469 161 A N 2.004 124.857 122.820 0.056 0.000 2.371 161 A HA 0.531 4.851 4.320 0.000 0.000 0.257 161 A C -2.149 175.598 177.584 0.271 0.000 1.089 161 A CA -1.304 50.843 52.037 0.183 0.000 0.794 161 A CB -0.182 19.004 19.000 0.310 0.000 1.029 161 A HN 0.745 nan 8.150 nan 0.000 0.488 162 P HA 0.353 nan 4.420 nan 0.000 0.302 162 P C -1.173 176.359 177.300 0.387 0.000 1.307 162 P CA -0.131 63.130 63.100 0.269 0.000 0.754 162 P CB 0.513 32.318 31.700 0.175 0.000 1.298 163 Y N -1.717 118.608 120.300 0.042 0.000 2.479 163 Y HA 0.376 4.926 4.550 -0.000 0.000 0.338 163 Y C -1.059 174.845 175.900 0.007 0.000 1.055 163 Y CA -1.000 57.130 58.100 0.049 0.000 1.023 163 Y CB 2.056 40.446 38.460 -0.117 0.000 1.287 163 Y HN -0.069 nan 8.280 nan 0.000 0.447 164 V N 6.521 126.375 119.914 -0.100 0.000 2.328 164 V HA 0.460 4.580 4.120 0.000 0.000 0.278 164 V C -0.825 175.217 176.094 -0.087 0.000 1.021 164 V CA -0.587 61.692 62.300 -0.034 0.000 0.838 164 V CB 1.109 32.985 31.823 0.087 0.000 0.999 164 V HN 0.484 nan 8.190 nan 0.000 0.447 165 V N 5.012 124.856 119.914 -0.116 0.000 2.588 165 V HA 0.535 4.655 4.120 0.000 0.000 0.304 165 V C 0.419 176.441 176.094 -0.119 0.000 1.042 165 V CA -0.430 61.684 62.300 -0.309 0.000 0.877 165 V CB 1.098 32.478 31.823 -0.739 0.000 0.996 165 V HN 1.103 nan 8.190 nan 0.000 0.425 166 H N 2.486 121.576 119.070 0.034 0.000 1.452 166 H HA -0.249 4.307 4.556 0.000 0.000 0.090 166 H C -0.072 175.379 175.328 0.204 0.000 0.670 166 H CA 1.434 57.554 56.048 0.119 0.000 1.901 166 H CB -0.380 29.427 29.762 0.075 0.000 2.257 166 H HN 0.707 nan 8.280 nan 0.000 0.961 167 D N 1.302 121.849 120.400 0.245 0.000 2.804 167 D HA 0.346 4.986 4.640 0.000 0.000 0.308 167 D C -0.771 175.457 176.300 -0.121 0.000 1.371 167 D CA 0.101 54.123 54.000 0.037 0.000 0.823 167 D CB 0.259 41.062 40.800 0.004 0.000 1.126 167 D HN 0.138 nan 8.370 nan 0.000 0.467 168 L N 0.410 121.602 121.223 -0.051 0.000 2.362 168 L HA 0.788 5.128 4.340 0.000 0.000 0.271 168 L C -0.143 176.690 176.870 -0.061 0.000 1.002 168 L CA -1.252 53.535 54.840 -0.088 0.000 0.818 168 L CB 2.210 44.217 42.059 -0.088 0.000 1.298 168 L HN -0.113 nan 8.230 nan 0.000 0.420 169 A N 4.044 126.850 122.820 -0.023 0.000 2.258 169 A HA 0.725 5.045 4.320 0.000 0.000 0.316 169 A C -0.534 177.039 177.584 -0.018 0.000 1.279 169 A CA -0.478 51.587 52.037 0.047 0.000 0.876 169 A CB 0.408 19.534 19.000 0.211 0.000 1.170 169 A HN 0.448 nan 8.150 nan 0.000 0.520 170 I N 2.489 122.999 120.570 -0.099 0.000 2.428 170 I HA 0.602 4.772 4.170 0.000 0.000 0.296 170 I C 0.144 176.184 176.117 -0.128 0.000 0.985 170 I CA -0.591 60.561 61.300 -0.247 0.000 1.260 170 I CB 1.055 38.791 38.000 -0.440 0.000 1.389 170 I HN 0.385 nan 8.210 nan 0.000 0.484 171 V N 4.403 124.273 119.914 -0.075 0.000 3.120 171 V HA 0.872 4.992 4.120 0.000 0.000 0.303 171 V C -0.126 176.007 176.094 0.064 0.000 1.238 171 V CA -0.115 62.231 62.300 0.078 0.000 1.008 171 V CB 2.152 34.059 31.823 0.141 0.000 1.064 171 V HN 0.918 nan 8.190 nan 0.000 0.434 172 G N 2.676 111.541 108.800 0.108 0.000 3.414 172 G HA2 0.791 4.751 3.960 0.000 0.000 0.196 172 G HA3 0.791 4.751 3.960 0.000 0.000 0.196 172 G C -0.290 174.551 174.900 -0.099 0.000 1.486 172 G CA 0.194 45.290 45.100 -0.006 0.000 0.811 172 G HN 1.793 nan 8.290 nan 0.000 0.704 173 S N -1.155 114.490 115.700 -0.092 0.000 2.563 173 S HA 0.649 5.119 4.470 0.000 0.000 0.279 173 S C -1.088 173.532 174.600 0.033 0.000 1.155 173 S CA -0.581 57.485 58.200 -0.223 0.000 0.928 173 S CB 1.458 64.162 63.200 -0.827 0.000 1.107 173 S HN 0.655 nan 8.310 nan 0.000 0.462 174 S N 0.771 116.501 115.700 0.050 0.000 2.607 174 S HA 0.947 5.417 4.470 0.000 0.000 0.303 174 S C 0.754 175.362 174.600 0.012 0.000 1.086 174 S CA -0.219 57.985 58.200 0.006 0.000 0.995 174 S CB 1.424 64.560 63.200 -0.107 0.000 1.084 174 S HN 2.276 nan 8.310 nan 0.000 0.507 175 G N -0.109 108.675 108.800 -0.026 0.000 2.157 175 G HA2 0.035 3.995 3.960 0.000 0.000 0.118 175 G HA3 0.035 3.995 3.960 0.000 0.000 0.118 175 G C 0.571 175.529 174.900 0.096 0.000 1.032 175 G CA 0.102 45.204 45.100 0.005 0.000 0.697 175 G HN 0.937 nan 8.290 nan 0.000 0.495 176 A N -0.179 122.735 122.820 0.157 0.000 2.070 176 A HA 0.215 4.535 4.320 0.000 0.000 0.220 176 A C 1.838 179.600 177.584 0.297 0.000 1.159 176 A CA 2.128 54.320 52.037 0.258 0.000 0.656 176 A CB -0.130 19.065 19.000 0.324 0.000 0.800 176 A HN 0.427 nan 8.150 nan 0.000 0.453 177 E N -1.216 119.128 120.200 0.240 0.000 2.511 177 E HA 0.119 4.469 4.350 0.000 0.000 0.196 177 E C 0.131 176.860 176.600 0.214 0.000 1.066 177 E CA 0.454 57.015 56.400 0.267 0.000 0.871 177 E CB 0.052 29.890 29.700 0.230 0.000 0.863 177 E HN 0.519 nan 8.360 nan 0.000 0.520 178 L N -1.517 119.800 121.223 0.156 0.000 3.347 178 L HA 0.351 4.691 4.340 0.000 0.000 0.306 178 L C 0.878 177.886 176.870 0.230 0.000 1.301 178 L CA -0.016 54.866 54.840 0.069 0.000 0.985 178 L CB 1.010 42.939 42.059 -0.216 0.000 1.400 178 L HN 0.048 nan 8.230 nan 0.000 0.601 179 G N 0.224 109.249 108.800 0.375 0.000 2.258 179 G HA2 -0.257 3.703 3.960 0.000 0.000 0.274 179 G HA3 -0.257 3.703 3.960 0.000 0.000 0.274 179 G C 0.306 175.286 174.900 0.134 0.000 1.021 179 G CA 0.398 45.674 45.100 0.293 0.000 0.798 179 G HN 0.186 nan 8.290 nan 0.000 0.507 180 V N 0.122 120.134 119.914 0.164 0.000 2.637 180 V HA 0.264 4.384 4.120 0.000 0.000 0.296 180 V C 1.238 177.443 176.094 0.185 0.000 1.046 180 V CA -0.050 62.343 62.300 0.156 0.000 1.066 180 V CB 1.313 33.236 31.823 0.168 0.000 0.968 180 V HN 0.551 nan 8.190 nan 0.000 0.483 181 R N 3.853 124.465 120.500 0.188 0.000 2.248 181 R HA 0.409 4.749 4.340 0.000 0.000 0.328 181 R C 0.640 177.176 176.300 0.392 0.000 1.067 181 R CA -0.147 56.101 56.100 0.246 0.000 0.924 181 R CB 0.434 30.850 30.300 0.193 0.000 1.013 181 R HN 0.954 nan 8.270 nan 0.000 0.454 182 G N 4.018 113.014 108.800 0.327 0.000 2.187 182 G HA2 -0.048 3.912 3.960 0.000 0.000 0.239 182 G HA3 -0.048 3.912 3.960 0.000 0.000 0.239 182 G C -0.791 174.289 174.900 0.300 0.000 1.200 182 G CA 0.130 45.381 45.100 0.253 0.000 0.888 182 G HN 0.921 nan 8.290 nan 0.000 0.482 183 H N -1.444 117.694 119.070 0.113 0.000 2.954 183 H HA 0.667 5.223 4.556 0.000 0.000 0.361 183 H C -1.301 173.980 175.328 -0.077 0.000 1.122 183 H CA -1.292 54.678 56.048 -0.130 0.000 1.217 183 H CB 1.771 31.374 29.762 -0.266 0.000 1.776 183 H HN 0.547 nan 8.280 nan 0.000 0.533 184 V N 2.553 122.450 119.914 -0.029 0.000 2.823 184 V HA 0.817 4.937 4.120 0.000 0.000 0.312 184 V C -1.099 174.930 176.094 -0.110 0.000 1.072 184 V CA -0.122 62.153 62.300 -0.043 0.000 0.937 184 V CB 2.275 34.058 31.823 -0.067 0.000 1.013 184 V HN 1.141 nan 8.190 nan 0.000 0.430 185 T N 4.741 119.102 114.554 -0.320 0.000 2.982 185 T HA 0.789 5.139 4.350 0.000 0.000 0.321 185 T C -0.836 173.345 174.700 -0.865 0.000 1.229 185 T CA -0.018 61.710 62.100 -0.620 0.000 1.044 185 T CB 1.610 70.257 68.868 -0.368 0.000 1.184 185 T HN 1.207 nan 8.240 nan 0.000 0.477 186 A N 2.153 124.163 122.820 -1.349 0.000 2.355 186 A HA 0.894 5.214 4.320 0.000 0.000 0.324 186 A C -1.844 175.179 177.584 -0.934 0.000 1.117 186 A CA -0.692 50.697 52.037 -1.079 0.000 0.785 186 A CB 1.003 19.098 19.000 -1.509 0.000 1.254 186 A HN 0.797 nan 8.150 nan 0.000 0.453 187 Y N 0.622 120.648 120.300 -0.457 0.000 2.442 187 Y HA 0.310 4.860 4.550 0.000 0.000 0.344 187 Y C 0.427 176.104 175.900 -0.372 0.000 0.976 187 Y CA -0.563 57.275 58.100 -0.436 0.000 1.040 187 Y CB 2.021 40.173 38.460 -0.514 0.000 1.228 187 Y HN 0.845 nan 8.280 nan 0.000 0.451 188 N N 2.066 120.630 118.700 -0.227 0.000 2.452 188 N HA 0.077 4.817 4.740 0.000 0.000 0.266 188 N C 1.106 176.480 175.510 -0.226 0.000 1.209 188 N CA -0.123 52.804 53.050 -0.205 0.000 0.929 188 N CB 1.227 39.605 38.487 -0.181 0.000 1.063 188 N HN 0.699 nan 8.380 nan 0.000 0.472 189 V N 2.900 122.688 119.914 -0.210 0.000 2.626 189 V HA -0.125 3.995 4.120 0.000 0.000 0.252 189 V C 2.023 178.132 176.094 0.025 0.000 1.067 189 V CA 1.114 63.377 62.300 -0.062 0.000 1.081 189 V CB -0.549 31.002 31.823 -0.455 0.000 0.686 189 V HN 0.692 nan 8.190 nan 0.000 0.468 190 R N 1.252 121.640 120.500 -0.187 0.000 2.148 190 R HA -0.014 4.326 4.340 0.000 0.000 0.223 190 R C 2.111 178.470 176.300 0.097 0.000 1.088 190 R CA 1.770 57.854 56.100 -0.027 0.000 0.985 190 R CB -0.332 29.918 30.300 -0.083 0.000 0.880 190 R HN 0.799 nan 8.270 nan 0.000 0.451 191 T N -5.173 109.339 114.554 -0.070 0.000 3.087 191 T HA 0.208 4.558 4.350 0.000 0.000 0.283 191 T C 1.146 175.633 174.700 -0.355 0.000 0.956 191 T CA 0.382 62.390 62.100 -0.154 0.000 0.894 191 T CB 1.171 69.953 68.868 -0.144 0.000 1.160 191 T HN 0.284 nan 8.240 nan 0.000 0.532 192 G N 1.357 109.718 108.800 -0.732 0.000 2.187 192 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 192 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 192 G C -0.158 174.404 174.900 -0.563 0.000 1.000 192 G CA 0.549 44.952 45.100 -1.162 0.000 0.718 192 G HN 0.859 nan 8.290 nan 0.000 0.519 193 E N 0.052 120.033 120.200 -0.364 0.000 2.266 193 E HA 0.529 4.879 4.350 0.000 0.000 0.277 193 E C 0.525 176.996 176.600 -0.215 0.000 1.018 193 E CA -0.614 55.652 56.400 -0.224 0.000 0.840 193 E CB 0.507 30.098 29.700 -0.183 0.000 1.082 193 E HN 0.346 nan 8.360 nan 0.000 0.395 194 Q N 2.797 122.460 119.800 -0.229 0.000 2.304 194 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 194 Q C -0.294 175.488 176.000 -0.364 0.000 0.965 194 Q CA 0.210 55.737 55.803 -0.459 0.000 0.898 194 Q CB 1.130 29.605 28.738 -0.438 0.000 1.196 194 Q HN 0.740 nan 8.270 nan 0.000 0.402 195 A N 5.937 128.489 122.820 -0.447 0.000 1.920 195 A HA 0.193 4.513 4.320 0.000 0.000 0.209 195 A C -0.308 177.189 177.584 -0.144 0.000 1.229 195 A CA 0.407 52.291 52.037 -0.254 0.000 0.671 195 A CB 0.354 19.212 19.000 -0.235 0.000 0.886 195 A HN 0.881 nan 8.150 nan 0.000 0.461 196 W N -2.193 118.897 121.300 -0.349 0.000 3.066 196 W HA 0.735 5.395 4.660 0.000 0.000 0.330 196 W C -1.157 175.060 176.519 -0.503 0.000 1.253 196 W CA -0.969 56.131 57.345 -0.409 0.000 1.187 196 W CB 0.692 29.948 29.460 -0.340 0.000 1.434 196 W HN 0.125 nan 8.180 nan 0.000 0.572 197 R N 1.709 122.026 120.500 -0.306 0.000 2.564 197 R HA 0.571 4.911 4.340 0.000 0.000 0.284 197 R C -2.204 173.780 176.300 -0.528 0.000 1.031 197 R CA -0.313 55.573 56.100 -0.356 0.000 0.904 197 R CB 1.982 32.071 30.300 -0.353 0.000 1.199 197 R HN 0.471 nan 8.270 nan 0.000 0.443 198 Y N 2.097 122.409 120.300 0.020 0.000 2.576 198 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 198 Y C -0.851 174.903 175.900 -0.243 0.000 1.018 198 Y CA -0.867 57.219 58.100 -0.022 0.000 1.050 198 Y CB 1.645 40.158 38.460 0.088 0.000 1.280 198 Y HN 0.445 nan 8.280 nan 0.000 0.474 199 Y N -1.020 119.497 120.300 0.362 0.000 2.621 199 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 199 Y C 0.631 176.679 175.900 0.246 0.000 1.074 199 Y CA -0.904 57.366 58.100 0.283 0.000 1.149 199 Y CB 1.729 40.333 38.460 0.240 0.000 1.302 199 Y HN 0.645 nan 8.280 nan 0.000 0.501 200 A N -0.072 122.996 122.820 0.414 0.000 2.267 200 A HA 0.265 4.585 4.320 0.000 0.000 0.213 200 A C 0.344 178.159 177.584 0.385 0.000 1.192 200 A CA 0.806 53.064 52.037 0.369 0.000 0.851 200 A CB -0.434 18.781 19.000 0.359 0.000 0.881 200 A HN 0.677 nan 8.150 nan 0.000 0.494 201 T N -4.681 110.065 114.554 0.320 0.000 2.883 201 T HA 0.662 5.012 4.350 0.000 0.000 0.301 201 T C 0.205 174.873 174.700 -0.053 0.000 1.158 201 T CA -0.019 62.206 62.100 0.209 0.000 1.007 201 T CB 1.394 70.365 68.868 0.172 0.000 1.186 201 T HN 1.926 nan 8.240 nan 0.000 0.499 202 G N 1.553 110.064 108.800 -0.483 0.000 2.587 202 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 202 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 202 G C -3.013 171.512 174.900 -0.625 0.000 1.327 202 G CA -0.714 43.609 45.100 -1.296 0.000 0.898 202 G HN 0.869 nan 8.290 nan 0.000 0.551 203 P HA 0.181 nan 4.420 nan 0.000 0.264 203 P C 0.581 177.793 177.300 -0.147 0.000 1.183 203 P CA 0.421 63.356 63.100 -0.275 0.000 0.763 203 P CB 0.321 31.908 31.700 -0.189 0.000 0.807 204 D N 2.986 123.326 120.400 -0.099 0.000 2.248 204 D HA -0.282 4.358 4.640 0.000 0.000 0.189 204 D C 1.884 178.122 176.300 -0.104 0.000 1.011 204 D CA 2.514 56.457 54.000 -0.095 0.000 0.868 204 D CB -0.718 40.039 40.800 -0.072 0.000 0.931 204 D HN 0.436 nan 8.370 nan 0.000 0.449 205 A N 0.291 123.077 122.820 -0.057 0.000 2.019 205 A HA -0.177 4.143 4.320 0.000 0.000 0.219 205 A C 2.016 179.647 177.584 0.079 0.000 1.164 205 A CA 1.481 53.513 52.037 -0.010 0.000 0.644 205 A CB -0.393 18.616 19.000 0.014 0.000 0.805 205 A HN 0.271 nan 8.150 nan 0.000 0.449 206 E N -0.767 119.484 120.200 0.085 0.000 2.299 206 E HA 0.047 4.397 4.350 0.000 0.000 0.193 206 E C 1.583 178.398 176.600 0.358 0.000 0.998 206 E CA 0.482 57.027 56.400 0.241 0.000 0.851 206 E CB -0.054 29.700 29.700 0.090 0.000 0.795 206 E HN 0.696 nan 8.360 nan 0.000 0.492 207 I N -0.361 120.258 120.570 0.082 0.000 2.585 207 I HA 0.016 4.186 4.170 0.000 0.000 0.254 207 I C 1.260 177.107 176.117 -0.450 0.000 1.129 207 I CA 0.628 61.903 61.300 -0.041 0.000 1.455 207 I CB 0.228 38.187 38.000 -0.070 0.000 1.111 207 I HN 0.206 nan 8.210 nan 0.000 0.433 208 G N 2.068 110.494 108.800 -0.624 0.000 2.204 208 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 208 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 208 G C 0.135 174.569 174.900 -0.778 0.000 1.062 208 G CA -0.491 43.926 45.100 -1.138 0.000 0.798 208 G HN 0.223 nan 8.290 nan 0.000 0.496 209 L N 0.140 121.003 121.223 -0.600 0.000 2.601 209 L HA 0.311 4.651 4.340 0.000 0.000 0.277 209 L C 1.512 178.192 176.870 -0.317 0.000 1.219 209 L CA 0.445 54.937 54.840 -0.579 0.000 0.915 209 L CB 0.106 41.843 42.059 -0.535 0.000 1.160 209 L HN 0.558 nan 8.230 nan 0.000 0.494 210 A N 3.147 125.841 122.820 -0.211 0.000 2.429 210 A HA 0.030 4.350 4.320 0.000 0.000 0.242 210 A C 1.008 178.583 177.584 -0.016 0.000 1.088 210 A CA -0.318 51.662 52.037 -0.095 0.000 0.784 210 A CB 0.165 19.138 19.000 -0.045 0.000 1.038 210 A HN 0.835 nan 8.150 nan 0.000 0.501 211 D N 0.231 120.623 120.400 -0.014 0.000 2.218 211 D HA -0.121 4.519 4.640 0.000 0.000 0.204 211 D C 0.532 176.853 176.300 0.036 0.000 0.976 211 D CA 1.764 55.770 54.000 0.010 0.000 0.853 211 D CB -0.050 40.748 40.800 -0.004 0.000 0.939 211 D HN 0.727 nan 8.370 nan 0.000 0.481 212 D N -0.436 119.987 120.400 0.038 0.000 2.501 212 D HA -0.055 4.585 4.640 0.000 0.000 0.226 212 D C 0.305 176.632 176.300 0.045 0.000 1.198 212 D CA -0.862 53.156 54.000 0.029 0.000 0.830 212 D CB -1.314 39.489 40.800 0.006 0.000 1.014 212 D HN 0.079 nan 8.370 nan 0.000 0.496 213 F N 2.746 122.654 119.950 -0.069 0.000 2.395 213 F HA -0.182 4.345 4.527 -0.000 0.000 0.421 213 F C 0.893 176.668 175.800 -0.042 0.000 0.942 213 F CA 1.092 59.042 58.000 -0.084 0.000 1.107 213 F CB -0.388 38.526 39.000 -0.145 0.000 0.895 213 F HN 0.169 nan 8.300 nan 0.000 0.522 214 N N 2.048 120.314 118.700 -0.724 0.000 2.741 214 N HA -0.305 4.435 4.740 0.000 0.000 0.251 214 N C 1.335 176.640 175.510 -0.342 0.000 1.112 214 N CA 0.487 53.160 53.050 -0.629 0.000 0.750 214 N CB -0.675 37.222 38.487 -0.983 0.000 1.119 214 N HN 0.757 nan 8.380 nan 0.000 0.561 215 S N -0.606 114.970 115.700 -0.207 0.000 2.374 215 S HA -0.206 4.264 4.470 0.000 0.000 0.227 215 S C 2.026 176.543 174.600 -0.138 0.000 1.037 215 S CA 1.120 59.244 58.200 -0.127 0.000 1.024 215 S CB -0.291 62.867 63.200 -0.070 0.000 0.861 215 S HN 0.515 nan 8.310 nan 0.000 0.456 216 A N 1.495 124.219 122.820 -0.161 0.000 2.167 216 A HA 0.231 4.551 4.320 0.000 0.000 0.214 216 A C 0.833 178.267 177.584 -0.251 0.000 1.151 216 A CA 0.638 52.572 52.037 -0.171 0.000 0.735 216 A CB -0.422 18.484 19.000 -0.156 0.000 0.802 216 A HN 0.660 nan 8.150 nan 0.000 0.467 217 N N -1.096 117.374 118.700 -0.383 0.000 2.687 217 N HA 0.236 4.976 4.740 0.000 0.000 0.275 217 N C -2.578 172.589 175.510 -0.572 0.000 1.789 217 N CA -0.947 51.718 53.050 -0.642 0.000 0.806 217 N CB 1.348 38.931 38.487 -1.507 0.000 1.256 217 N HN -0.002 nan 8.380 nan 0.000 0.500 218 P HA -0.202 nan 4.420 nan 0.000 0.218 218 P C 0.795 178.081 177.300 -0.023 0.000 1.148 218 P CA 1.354 64.399 63.100 -0.090 0.000 0.822 218 P CB -0.072 31.620 31.700 -0.014 0.000 0.784 219 H N -3.788 115.244 119.070 -0.063 0.000 2.543 219 H HA -0.058 4.498 4.556 0.000 0.000 0.286 219 H C 1.600 177.052 175.328 0.207 0.000 1.037 219 H CA 0.585 56.661 56.048 0.047 0.000 1.250 219 H CB -1.380 28.401 29.762 0.032 0.000 1.373 219 H HN 0.279 nan 8.280 nan 0.000 0.580 220 Y N 1.499 121.599 120.300 -0.332 0.000 2.457 220 Y HA 0.124 4.674 4.550 0.000 0.000 0.292 220 Y C 0.953 176.918 175.900 0.108 0.000 1.125 220 Y CA -0.107 57.915 58.100 -0.129 0.000 1.254 220 Y CB 0.560 38.961 38.460 -0.097 0.000 1.012 220 Y HN 0.550 nan 8.280 nan 0.000 0.555 221 G N 0.516 109.496 108.800 0.299 0.000 2.931 221 G HA2 -0.064 3.896 3.960 0.000 0.000 0.675 221 G HA3 -0.064 3.896 3.960 0.000 0.000 0.675 221 G C -1.136 174.027 174.900 0.438 0.000 1.339 221 G CA -0.685 44.661 45.100 0.410 0.000 0.866 221 G HN 0.175 nan 8.290 nan 0.000 0.616 222 Q N 0.184 120.212 119.800 0.379 0.000 3.046 222 Q HA 0.404 4.744 4.340 0.000 0.000 0.211 222 Q C 0.695 176.974 176.000 0.466 0.000 1.153 222 Q CA -0.550 55.490 55.803 0.395 0.000 0.326 222 Q CB 0.655 29.502 28.738 0.181 0.000 5.660 222 Q HN 0.584 nan 8.270 nan 0.000 0.312 223 K N 0.122 120.686 120.400 0.273 0.000 2.168 223 K HA 0.344 4.664 4.320 0.000 0.000 0.258 223 K C 0.405 177.108 176.600 0.172 0.000 1.010 223 K CA 0.564 56.968 56.287 0.195 0.000 0.929 223 K CB 0.411 32.980 32.500 0.115 0.000 0.998 223 K HN 0.750 nan 8.250 nan 0.000 0.479 224 G N 0.989 109.863 108.800 0.123 0.000 2.155 224 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 224 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 224 G C 0.568 175.498 174.900 0.050 0.000 0.983 224 G CA 0.379 45.516 45.100 0.063 0.000 0.676 224 G HN 0.542 nan 8.290 nan 0.000 0.528 225 L N 0.169 121.452 121.223 0.100 0.000 2.375 225 L HA 0.216 4.556 4.340 0.000 0.000 0.215 225 L C 2.968 179.792 176.870 -0.076 0.000 1.108 225 L CA 0.881 55.706 54.840 -0.026 0.000 0.830 225 L CB -0.473 41.518 42.059 -0.114 0.000 0.959 225 L HN 0.276 nan 8.230 nan 0.000 0.457 226 G N 0.291 109.105 108.800 0.023 0.000 2.532 226 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 226 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 226 G C 1.540 176.399 174.900 -0.068 0.000 1.102 226 G CA 1.819 46.933 45.100 0.024 0.000 0.742 226 G HN 0.482 nan 8.290 nan 0.000 0.577 227 T N -3.258 111.232 114.554 -0.106 0.000 3.125 227 T HA 0.471 4.821 4.350 0.000 0.000 0.252 227 T C 2.545 177.325 174.700 0.133 0.000 0.981 227 T CA 1.159 63.192 62.100 -0.112 0.000 1.069 227 T CB -0.382 68.325 68.868 -0.269 0.000 1.091 227 T HN 0.323 nan 8.240 nan 0.000 0.460 228 A N 2.451 125.300 122.820 0.049 0.000 2.009 228 A HA -0.110 4.210 4.320 0.000 0.000 0.222 228 A C 2.406 180.007 177.584 0.027 0.000 1.175 228 A CA 2.449 54.511 52.037 0.041 0.000 0.651 228 A CB -1.527 17.477 19.000 0.008 0.000 0.815 228 A HN 0.807 nan 8.150 nan 0.000 0.459 229 T N -5.519 109.031 114.554 -0.008 0.000 3.206 229 T HA 0.344 4.694 4.350 0.000 0.000 0.253 229 T C -0.199 174.313 174.700 -0.315 0.000 1.042 229 T CA -0.516 61.477 62.100 -0.178 0.000 0.931 229 T CB -0.461 68.210 68.868 -0.329 0.000 1.029 229 T HN 0.417 nan 8.240 nan 0.000 0.564 230 W N 0.891 122.208 121.300 0.028 0.000 2.799 230 W HA 0.571 5.231 4.660 -0.000 0.000 0.349 230 W C -0.168 176.408 176.519 0.096 0.000 1.100 230 W CA -1.224 56.182 57.345 0.102 0.000 1.174 230 W CB 1.369 30.963 29.460 0.224 0.000 1.427 230 W HN 0.034 nan 8.180 nan 0.000 0.547 231 E N 1.675 122.076 120.200 0.334 0.000 2.089 231 E HA 0.462 4.812 4.350 0.000 0.000 0.284 231 E C 0.800 177.539 176.600 0.232 0.000 1.023 231 E CA 0.644 57.179 56.400 0.225 0.000 0.819 231 E CB 0.178 29.964 29.700 0.143 0.000 1.076 231 E HN 0.649 nan 8.360 nan 0.000 0.396 232 G N 4.916 113.838 108.800 0.203 0.000 2.528 232 G HA2 -0.306 3.654 3.960 0.000 0.000 0.262 232 G HA3 -0.306 3.654 3.960 0.000 0.000 0.262 232 G C 0.303 175.297 174.900 0.157 0.000 1.200 232 G CA 0.103 45.292 45.100 0.149 0.000 0.951 232 G HN 0.668 nan 8.290 nan 0.000 0.566 233 D N 1.341 121.708 120.400 -0.054 0.000 2.340 233 D HA 0.395 5.035 4.640 0.000 0.000 0.220 233 D C 2.428 178.345 176.300 -0.638 0.000 1.039 233 D CA 1.330 55.077 54.000 -0.421 0.000 0.866 233 D CB -0.370 40.179 40.800 -0.417 0.000 0.913 233 D HN 0.835 nan 8.370 nan 0.000 0.523 234 A N 1.337 124.018 122.820 -0.232 0.000 2.054 234 A HA -0.198 4.122 4.320 0.000 0.000 0.223 234 A C 1.989 179.297 177.584 -0.460 0.000 1.169 234 A CA 1.315 53.258 52.037 -0.157 0.000 0.655 234 A CB -1.212 17.915 19.000 0.211 0.000 0.812 234 A HN 0.621 nan 8.150 nan 0.000 0.462 235 W N -0.130 120.711 121.300 -0.765 0.000 2.525 235 W HA -0.049 4.611 4.660 -0.000 0.000 0.259 235 W C 1.106 177.198 176.519 -0.712 0.000 1.253 235 W CA 0.980 57.480 57.345 -1.408 0.000 1.262 235 W CB -0.586 27.970 29.460 -1.506 0.000 1.122 235 W HN 0.292 nan 8.180 nan 0.000 0.607 236 K N 1.622 121.290 120.400 -1.220 0.000 2.283 236 K HA -0.058 4.262 4.320 0.000 0.000 0.202 236 K C 1.463 177.732 176.600 -0.551 0.000 1.048 236 K CA 1.360 57.056 56.287 -0.985 0.000 0.948 236 K CB -0.179 31.682 32.500 -1.065 0.000 0.742 236 K HN 0.381 nan 8.250 nan 0.000 0.458 237 I N -3.516 116.720 120.570 -0.556 0.000 3.064 237 I HA 0.350 4.520 4.170 0.000 0.000 0.340 237 I C 0.527 176.520 176.117 -0.206 0.000 1.405 237 I CA -0.498 60.528 61.300 -0.457 0.000 0.912 237 I CB 0.856 38.295 38.000 -0.934 0.000 1.993 237 I HN -0.138 nan 8.210 nan 0.000 0.547 238 G N 0.698 109.400 108.800 -0.163 0.000 2.921 238 G HA2 0.565 4.525 3.960 0.000 0.000 0.213 238 G HA3 0.565 4.525 3.960 0.000 0.000 0.213 238 G C 0.737 175.804 174.900 0.279 0.000 1.143 238 G CA 0.351 45.388 45.100 -0.104 0.000 0.764 238 G HN 0.938 nan 8.290 nan 0.000 0.542 239 G N -0.624 108.320 108.800 0.241 0.000 2.482 239 G HA2 0.376 4.336 3.960 0.000 0.000 0.214 239 G HA3 0.376 4.336 3.960 0.000 0.000 0.214 239 G C 0.833 175.923 174.900 0.317 0.000 1.271 239 G CA 0.700 45.985 45.100 0.308 0.000 0.944 239 G HN 1.884 nan 8.290 nan 0.000 0.568 240 G N -1.036 107.959 108.800 0.324 0.000 2.295 240 G HA2 0.198 4.158 3.960 0.000 0.000 0.287 240 G HA3 0.198 4.158 3.960 0.000 0.000 0.287 240 G C 0.665 175.734 174.900 0.281 0.000 1.055 240 G CA 1.439 46.722 45.100 0.306 0.000 0.922 240 G HN 2.505 nan 8.290 nan 0.000 0.503 241 T N -0.614 114.115 114.554 0.292 0.000 2.900 241 T HA 0.439 4.789 4.350 0.000 0.000 0.307 241 T C 0.430 175.291 174.700 0.269 0.000 1.065 241 T CA -0.020 62.230 62.100 0.250 0.000 1.105 241 T CB 1.466 70.519 68.868 0.308 0.000 0.979 241 T HN 0.860 nan 8.240 nan 0.000 0.544 242 N N 2.391 121.179 118.700 0.146 0.000 2.564 242 N HA 0.101 4.841 4.740 0.000 0.000 0.248 242 N C -0.056 175.465 175.510 0.018 0.000 0.986 242 N CA -1.053 52.022 53.050 0.043 0.000 0.921 242 N CB 0.934 39.445 38.487 0.040 0.000 1.136 242 N HN 1.059 nan 8.380 nan 0.000 0.509 243 W N 1.985 123.251 121.300 -0.056 0.000 2.846 243 W HA 0.452 5.112 4.660 -0.000 0.000 0.391 243 W C -0.214 176.186 176.519 -0.198 0.000 1.011 243 W CA -0.671 56.618 57.345 -0.094 0.000 1.832 243 W CB -0.531 28.914 29.460 -0.025 0.000 1.151 243 W HN 0.347 nan 8.180 nan 0.000 0.582 244 G N 1.482 109.938 108.800 -0.573 0.000 3.286 244 G HA2 0.374 4.334 3.960 0.000 0.000 0.173 244 G HA3 0.374 4.334 3.960 0.000 0.000 0.173 244 G C -1.254 173.191 174.900 -0.757 0.000 1.704 244 G CA -0.433 44.267 45.100 -0.667 0.000 1.041 244 G HN 0.135 nan 8.290 nan 0.000 0.561 245 W N -1.738 119.447 121.300 -0.193 0.000 2.578 245 W HA 0.691 5.351 4.660 0.000 0.000 0.364 245 W C -1.076 175.192 176.519 -0.419 0.000 1.144 245 W CA -0.719 56.538 57.345 -0.147 0.000 1.242 245 W CB 1.052 30.556 29.460 0.072 0.000 1.382 245 W HN 0.270 nan 8.180 nan 0.000 0.625 246 Y N 0.540 120.892 120.300 0.087 0.000 2.549 246 Y HA 0.752 5.302 4.550 -0.000 0.000 0.339 246 Y C 0.406 176.265 175.900 -0.069 0.000 1.053 246 Y CA -1.295 56.702 58.100 -0.173 0.000 1.105 246 Y CB 1.775 39.741 38.460 -0.822 0.000 1.258 246 Y HN 0.456 nan 8.280 nan 0.000 0.478 247 A N 1.240 124.284 122.820 0.374 0.000 2.485 247 A HA 0.805 5.125 4.320 0.000 0.000 0.292 247 A C -2.415 175.620 177.584 0.751 0.000 1.147 247 A CA -0.723 51.649 52.037 0.559 0.000 0.750 247 A CB 1.732 20.988 19.000 0.426 0.000 1.331 247 A HN 0.679 nan 8.150 nan 0.000 0.419 248 Y N 0.561 121.187 120.300 0.543 0.000 2.441 248 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 248 Y C -1.633 174.365 175.900 0.164 0.000 1.061 248 Y CA -1.142 57.110 58.100 0.255 0.000 1.032 248 Y CB 1.883 40.296 38.460 -0.078 0.000 1.266 248 Y HN 0.659 nan 8.280 nan 0.000 0.441 249 D N 8.322 128.540 120.400 -0.304 0.000 2.412 249 D HA 0.300 4.940 4.640 0.000 0.000 0.224 249 D C -2.108 173.678 176.300 -0.857 0.000 1.093 249 D CA -2.147 51.632 54.000 -0.369 0.000 0.850 249 D CB 2.191 43.024 40.800 0.054 0.000 1.046 249 D HN 0.383 nan 8.370 nan 0.000 0.507 250 P HA -0.013 nan 4.420 nan 0.000 0.222 250 P C 1.022 178.216 177.300 -0.176 0.000 1.153 250 P CA 0.527 63.257 63.100 -0.616 0.000 0.798 250 P CB 0.335 31.924 31.700 -0.185 0.000 0.796 251 A N 0.812 123.563 122.820 -0.116 0.000 1.873 251 A HA 0.015 4.335 4.320 0.000 0.000 0.215 251 A C 2.394 179.968 177.584 -0.017 0.000 1.186 251 A CA 1.960 53.981 52.037 -0.027 0.000 0.616 251 A CB -1.574 17.422 19.000 -0.005 0.000 0.823 251 A HN 0.196 nan 8.150 nan 0.000 0.442 252 A N -1.198 121.604 122.820 -0.029 0.000 2.121 252 A HA -0.032 4.288 4.320 0.000 0.000 0.218 252 A C 1.114 178.690 177.584 -0.013 0.000 1.154 252 A CA 1.121 53.159 52.037 0.001 0.000 0.679 252 A CB -0.819 18.208 19.000 0.045 0.000 0.795 252 A HN 0.782 nan 8.150 nan 0.000 0.458 253 N N -1.504 117.164 118.700 -0.053 0.000 2.725 253 N HA -0.145 4.595 4.740 0.000 0.000 0.249 253 N C -0.982 174.580 175.510 0.088 0.000 1.103 253 N CA 0.206 53.303 53.050 0.079 0.000 0.707 253 N CB -0.981 37.606 38.487 0.168 0.000 1.043 253 N HN 0.470 nan 8.380 nan 0.000 0.553 254 L N 2.229 123.403 121.223 -0.082 0.000 2.296 254 L HA 0.517 4.857 4.340 0.000 0.000 0.286 254 L C 0.757 177.477 176.870 -0.251 0.000 1.023 254 L CA -0.831 53.842 54.840 -0.279 0.000 0.812 254 L CB 1.319 43.042 42.059 -0.559 0.000 1.223 254 L HN 0.037 nan 8.230 nan 0.000 0.421 255 I N 1.844 122.351 120.570 -0.106 0.000 2.472 255 I HA 0.281 4.451 4.170 0.000 0.000 0.290 255 I C -0.747 175.242 176.117 -0.215 0.000 1.016 255 I CA -0.409 60.916 61.300 0.041 0.000 1.348 255 I CB 0.443 38.591 38.000 0.248 0.000 1.417 255 I HN 0.432 nan 8.210 nan 0.000 0.521 256 Y N 5.154 125.620 120.300 0.277 0.000 2.425 256 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 256 Y C -0.357 175.666 175.900 0.205 0.000 0.969 256 Y CA -0.878 57.281 58.100 0.099 0.000 1.052 256 Y CB 1.811 40.292 38.460 0.034 0.000 1.215 256 Y HN 0.569 nan 8.280 nan 0.000 0.451 257 Y N -1.033 119.319 120.300 0.087 0.000 2.641 257 Y HA 0.806 5.356 4.550 -0.000 0.000 0.333 257 Y C -0.812 175.013 175.900 -0.125 0.000 1.174 257 Y CA -1.999 56.045 58.100 -0.093 0.000 1.057 257 Y CB 0.896 39.221 38.460 -0.226 0.000 1.322 257 Y HN 0.779 nan 8.280 nan 0.000 0.457 258 G N 1.173 109.906 108.800 -0.111 0.000 2.371 258 G HA2 0.518 4.478 3.960 0.000 0.000 0.326 258 G HA3 0.518 4.478 3.960 0.000 0.000 0.326 258 G C -0.861 174.061 174.900 0.036 0.000 1.127 258 G CA -0.514 44.510 45.100 -0.128 0.000 0.885 258 G HN 1.039 nan 8.290 nan 0.000 0.477 259 S N 0.801 116.535 115.700 0.058 0.000 2.617 259 S HA 0.825 5.295 4.470 0.000 0.000 0.283 259 S C 0.466 175.150 174.600 0.141 0.000 1.189 259 S CA -0.204 58.098 58.200 0.169 0.000 1.036 259 S CB 1.884 65.214 63.200 0.217 0.000 1.014 259 S HN 0.975 nan 8.310 nan 0.000 0.522 260 G N 0.275 109.184 108.800 0.183 0.000 2.509 260 G HA2 0.472 4.432 3.960 0.000 0.000 0.328 260 G HA3 0.472 4.432 3.960 0.000 0.000 0.328 260 G C -0.409 174.642 174.900 0.253 0.000 1.194 260 G CA -1.250 43.978 45.100 0.213 0.000 0.967 260 G HN 1.011 nan 8.290 nan 0.000 0.488 261 N N 0.590 119.436 118.700 0.243 0.000 2.585 261 N HA -0.136 4.604 4.740 0.000 0.000 0.317 261 N C -2.220 173.436 175.510 0.244 0.000 1.242 261 N CA 0.121 53.295 53.050 0.207 0.000 0.693 261 N CB 0.318 38.958 38.487 0.256 0.000 1.033 261 N HN 0.217 nan 8.380 nan 0.000 0.529 262 P HA 0.248 nan 4.420 nan 0.000 0.276 262 P C -1.141 176.353 177.300 0.323 0.000 1.244 262 P CA -0.461 62.832 63.100 0.322 0.000 0.801 262 P CB 1.026 32.873 31.700 0.245 0.000 1.006 263 A N 3.001 126.074 122.820 0.421 0.000 2.306 263 A HA 0.749 5.069 4.320 0.000 0.000 0.330 263 A C -2.293 175.529 177.584 0.397 0.000 1.146 263 A CA -1.881 50.407 52.037 0.419 0.000 0.827 263 A CB 0.299 19.612 19.000 0.522 0.000 1.178 263 A HN 0.411 nan 8.150 nan 0.000 0.490 264 P HA 0.182 nan 4.420 nan 0.000 0.297 264 P C -0.144 177.214 177.300 0.097 0.000 1.307 264 P CA -0.412 62.512 63.100 -0.293 0.000 0.773 264 P CB 0.510 31.513 31.700 -1.161 0.000 1.265 265 W N -1.338 119.844 121.300 -0.198 0.000 2.699 265 W HA 0.068 4.728 4.660 -0.000 0.000 0.249 265 W C 1.032 177.572 176.519 0.035 0.000 1.280 265 W CA 0.280 57.630 57.345 0.009 0.000 1.345 265 W CB -1.586 27.887 29.460 0.021 0.000 1.128 265 W HN 0.246 nan 8.180 nan 0.000 0.642 266 N N 1.931 120.671 118.700 0.066 0.000 2.421 266 N HA -0.043 4.697 4.740 0.000 0.000 0.260 266 N C 1.308 176.823 175.510 0.007 0.000 1.173 266 N CA 0.487 53.548 53.050 0.019 0.000 0.960 266 N CB 0.683 39.101 38.487 -0.116 0.000 1.273 266 N HN 0.278 nan 8.380 nan 0.000 0.497 267 E N 1.934 122.112 120.200 -0.038 0.000 2.097 267 E HA -0.199 4.151 4.350 0.000 0.000 0.196 267 E C 1.104 177.733 176.600 0.050 0.000 1.000 267 E CA 2.024 58.322 56.400 -0.170 0.000 0.804 267 E CB -0.749 28.723 29.700 -0.380 0.000 0.740 267 E HN 0.442 nan 8.360 nan 0.000 0.454 268 T N 0.480 115.074 114.554 0.067 0.000 2.849 268 T HA -0.113 4.237 4.350 0.000 0.000 0.270 268 T C 1.520 176.280 174.700 0.099 0.000 1.066 268 T CA 1.725 63.879 62.100 0.090 0.000 1.130 268 T CB -0.273 68.638 68.868 0.072 0.000 0.864 268 T HN 0.212 nan 8.240 nan 0.000 0.481 269 M N 1.043 120.701 119.600 0.096 0.000 2.618 269 M HA 0.102 4.582 4.480 0.000 0.000 0.240 269 M C 0.241 176.650 176.300 0.181 0.000 1.123 269 M CA 0.556 55.932 55.300 0.127 0.000 1.060 269 M CB 0.162 32.831 32.600 0.116 0.000 1.535 269 M HN 0.194 nan 8.290 nan 0.000 0.507 270 R N -0.862 119.749 120.500 0.184 0.000 2.818 270 R HA 0.391 4.731 4.340 0.000 0.000 0.258 270 R C -3.174 173.239 176.300 0.188 0.000 1.797 270 R CA -1.581 54.655 56.100 0.228 0.000 1.532 270 R CB -0.399 30.084 30.300 0.305 0.000 1.413 270 R HN -0.154 nan 8.270 nan 0.000 0.622 271 P HA 0.318 nan 4.420 nan 0.000 0.269 271 P C 0.413 177.628 177.300 -0.141 0.000 1.209 271 P CA 0.706 63.766 63.100 -0.067 0.000 0.776 271 P CB 1.121 32.787 31.700 -0.057 0.000 0.876 272 G N 1.995 110.591 108.800 -0.341 0.000 2.497 272 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 272 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 272 G C 0.074 174.798 174.900 -0.294 0.000 1.288 272 G CA -0.424 44.498 45.100 -0.296 0.000 0.899 272 G HN 0.336 nan 8.290 nan 0.000 0.608 273 D N 0.732 120.946 120.400 -0.311 0.000 2.218 273 D HA -0.014 4.626 4.640 0.000 0.000 0.204 273 D C 1.359 177.386 176.300 -0.454 0.000 0.976 273 D CA 1.502 55.324 54.000 -0.297 0.000 0.853 273 D CB -0.103 40.521 40.800 -0.293 0.000 0.939 273 D HN 0.666 nan 8.370 nan 0.000 0.481 274 N N 0.385 118.585 118.700 -0.834 0.000 2.771 274 N HA -0.179 4.561 4.740 0.000 0.000 0.249 274 N C -0.369 174.845 175.510 -0.493 0.000 1.069 274 N CA 0.504 52.712 53.050 -1.404 0.000 0.688 274 N CB -1.228 36.578 38.487 -1.134 0.000 0.928 274 N HN 0.357 nan 8.380 nan 0.000 0.551 275 K N -0.932 119.228 120.400 -0.399 0.000 2.107 275 K HA 0.172 4.492 4.320 0.000 0.000 0.251 275 K C 0.445 176.955 176.600 -0.150 0.000 1.012 275 K CA -0.062 55.944 56.287 -0.470 0.000 0.920 275 K CB 0.413 32.244 32.500 -1.116 0.000 1.033 275 K HN 0.357 nan 8.250 nan 0.000 0.478 276 W N -1.104 120.278 121.300 0.137 0.000 3.245 276 W HA -0.303 4.357 4.660 -0.000 0.000 0.284 276 W C 0.735 177.341 176.519 0.144 0.000 1.073 276 W CA 0.331 57.744 57.345 0.115 0.000 0.611 276 W CB -2.555 26.949 29.460 0.074 0.000 2.100 276 W HN 0.595 nan 8.180 nan 0.000 1.474 277 T N -2.245 112.493 114.554 0.306 0.000 2.849 277 T HA 0.462 4.812 4.350 0.000 0.000 0.284 277 T C 1.058 175.863 174.700 0.176 0.000 1.004 277 T CA 0.174 62.433 62.100 0.266 0.000 1.021 277 T CB 0.993 70.033 68.868 0.285 0.000 1.013 277 T HN 0.292 nan 8.240 nan 0.000 0.527 278 M N -0.523 119.171 119.600 0.158 0.000 2.503 278 M HA -0.148 4.332 4.480 0.000 0.000 0.199 278 M C -0.119 176.213 176.300 0.053 0.000 0.466 278 M CA 0.742 56.108 55.300 0.109 0.000 0.510 278 M CB -3.339 29.321 32.600 0.100 0.000 1.858 278 M HN 0.874 nan 8.290 nan 0.000 0.799 279 T N 0.744 115.349 114.554 0.084 0.000 2.807 279 T HA 0.688 5.038 4.350 0.000 0.000 0.279 279 T C 0.655 175.327 174.700 -0.046 0.000 0.993 279 T CA -0.625 61.513 62.100 0.062 0.000 0.970 279 T CB 2.122 71.146 68.868 0.260 0.000 0.950 279 T HN 0.231 nan 8.240 nan 0.000 0.441 280 I N 3.732 124.258 120.570 -0.074 0.000 2.421 280 I HA 0.157 4.327 4.170 0.000 0.000 0.291 280 I C 0.427 176.467 176.117 -0.128 0.000 1.089 280 I CA 0.031 61.236 61.300 -0.158 0.000 1.354 280 I CB 0.250 38.195 38.000 -0.091 0.000 1.413 280 I HN 0.542 nan 8.210 nan 0.000 0.513 281 T N 5.744 120.081 114.554 -0.363 0.000 2.824 281 T HA 0.646 4.996 4.350 0.000 0.000 0.280 281 T C -0.102 174.279 174.700 -0.532 0.000 0.995 281 T CA -0.612 61.194 62.100 -0.489 0.000 1.009 281 T CB 1.765 70.172 68.868 -0.769 0.000 0.955 281 T HN 0.656 nan 8.240 nan 0.000 0.452 282 A N 3.758 126.222 122.820 -0.593 0.000 2.319 282 A HA 0.751 5.071 4.320 0.000 0.000 0.310 282 A C -0.211 177.060 177.584 -0.521 0.000 1.152 282 A CA -0.880 50.714 52.037 -0.740 0.000 0.783 282 A CB 0.867 18.997 19.000 -1.449 0.000 1.184 282 A HN 0.788 nan 8.150 nan 0.000 0.474 283 R N 1.474 121.764 120.500 -0.350 0.000 2.670 283 R HA 0.341 4.681 4.340 0.000 0.000 0.289 283 R C -1.314 174.842 176.300 -0.239 0.000 0.965 283 R CA -0.850 55.089 56.100 -0.267 0.000 0.899 283 R CB 2.044 32.243 30.300 -0.168 0.000 1.173 283 R HN 0.861 nan 8.270 nan 0.000 0.456 284 D N 1.446 121.697 120.400 -0.248 0.000 2.487 284 D HA 0.032 4.672 4.640 0.000 0.000 0.243 284 D C 1.127 177.345 176.300 -0.137 0.000 1.154 284 D CA 0.362 54.267 54.000 -0.158 0.000 0.876 284 D CB 1.194 41.905 40.800 -0.148 0.000 1.161 284 D HN 0.583 nan 8.370 nan 0.000 0.478 285 A N 4.320 127.150 122.820 0.015 0.000 1.873 285 A HA -0.250 4.070 4.320 0.000 0.000 0.218 285 A C 1.770 179.489 177.584 0.226 0.000 1.193 285 A CA 1.797 53.888 52.037 0.089 0.000 0.629 285 A CB -0.376 18.560 19.000 -0.107 0.000 0.826 285 A HN 0.774 nan 8.150 nan 0.000 0.447 286 D N -1.252 119.249 120.400 0.167 0.000 2.194 286 D HA -0.076 4.564 4.640 0.000 0.000 0.204 286 D C 1.975 178.353 176.300 0.130 0.000 0.964 286 D CA 1.921 56.058 54.000 0.229 0.000 0.846 286 D CB -0.260 40.662 40.800 0.203 0.000 0.962 286 D HN 0.676 nan 8.370 nan 0.000 0.490 287 T N -3.846 110.610 114.554 -0.164 0.000 2.990 287 T HA 0.352 4.702 4.350 0.000 0.000 0.250 287 T C 1.758 175.959 174.700 -0.832 0.000 1.041 287 T CA 0.775 62.700 62.100 -0.291 0.000 1.010 287 T CB 0.938 69.708 68.868 -0.164 0.000 1.003 287 T HN 0.161 nan 8.240 nan 0.000 0.499 288 G N 2.076 110.128 108.800 -1.247 0.000 2.184 288 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 288 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 288 G C 0.125 174.565 174.900 -0.767 0.000 0.975 288 G CA 0.130 44.138 45.100 -1.820 0.000 0.642 288 G HN 0.594 nan 8.290 nan 0.000 0.536 289 K N 0.219 120.315 120.400 -0.507 0.000 2.524 289 K HA 0.141 4.461 4.320 0.000 0.000 0.279 289 K C 0.769 177.131 176.600 -0.396 0.000 0.993 289 K CA 0.004 56.029 56.287 -0.437 0.000 1.030 289 K CB 0.424 32.758 32.500 -0.278 0.000 0.891 289 K HN 0.464 nan 8.250 nan 0.000 0.488 290 M N 3.947 123.288 119.600 -0.432 0.000 2.135 290 M HA -0.019 4.461 4.480 0.000 0.000 0.345 290 M C 1.101 177.326 176.300 -0.126 0.000 1.340 290 M CA -0.092 54.994 55.300 -0.356 0.000 1.162 290 M CB 0.488 32.773 32.600 -0.526 0.000 1.570 290 M HN 0.442 nan 8.290 nan 0.000 0.454 291 K N 5.817 126.142 120.400 -0.126 0.000 2.076 291 K HA 0.044 4.364 4.320 0.000 0.000 0.204 291 K C -0.543 176.158 176.600 0.169 0.000 1.051 291 K CA 1.476 57.766 56.287 0.005 0.000 0.949 291 K CB 0.157 32.608 32.500 -0.081 0.000 0.726 291 K HN 0.572 nan 8.250 nan 0.000 0.443 292 F N -2.881 117.119 119.950 0.083 0.000 2.645 292 F HA 0.731 5.258 4.527 -0.000 0.000 0.310 292 F C -0.413 175.439 175.800 0.086 0.000 1.102 292 F CA -1.183 56.796 58.000 -0.035 0.000 0.952 292 F CB 1.386 40.361 39.000 -0.042 0.000 1.326 292 F HN -0.104 nan 8.300 nan 0.000 0.456 293 G N 1.068 110.022 108.800 0.256 0.000 2.719 293 G HA2 0.460 4.420 3.960 0.000 0.000 0.284 293 G HA3 0.460 4.420 3.960 0.000 0.000 0.284 293 G C -2.809 172.193 174.900 0.169 0.000 1.488 293 G CA -0.744 44.424 45.100 0.114 0.000 1.139 293 G HN 0.911 nan 8.290 nan 0.000 0.552 294 Y N 2.359 122.645 120.300 -0.024 0.000 2.369 294 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 294 Y C 0.491 176.304 175.900 -0.145 0.000 0.961 294 Y CA -0.851 57.056 58.100 -0.321 0.000 1.186 294 Y CB 1.632 39.742 38.460 -0.583 0.000 1.139 294 Y HN 0.515 nan 8.280 nan 0.000 0.494 295 Q N 6.295 125.739 119.800 -0.595 0.000 2.325 295 Q HA 0.087 4.427 4.340 0.000 0.000 0.256 295 Q C 0.513 176.021 176.000 -0.820 0.000 1.142 295 Q CA 0.114 55.630 55.803 -0.479 0.000 0.902 295 Q CB 0.728 29.308 28.738 -0.264 0.000 1.350 295 Q HN 0.877 nan 8.270 nan 0.000 0.449 296 K N 1.370 121.449 120.400 -0.536 0.000 2.002 296 K HA -0.058 4.262 4.320 0.000 0.000 0.209 296 K C 0.201 176.761 176.600 -0.066 0.000 1.048 296 K CA 1.295 57.377 56.287 -0.342 0.000 0.930 296 K CB 0.271 32.590 32.500 -0.301 0.000 0.714 296 K HN 0.393 nan 8.250 nan 0.000 0.438 297 T N 3.093 117.670 114.554 0.039 0.000 3.155 297 T HA 0.273 4.623 4.350 0.000 0.000 0.384 297 T C -2.706 172.056 174.700 0.103 0.000 1.351 297 T CA -1.618 60.617 62.100 0.225 0.000 1.198 297 T CB 1.530 70.658 68.868 0.433 0.000 1.106 297 T HN -0.121 nan 8.240 nan 0.000 0.564 298 P HA 0.087 nan 4.420 nan 0.000 0.271 298 P C 0.326 177.651 177.300 0.041 0.000 1.218 298 P CA -0.131 62.945 63.100 -0.041 0.000 0.780 298 P CB 0.154 31.805 31.700 -0.081 0.000 0.901 299 H N 0.824 119.795 119.070 -0.166 0.000 2.496 299 H HA -0.272 4.284 4.556 0.000 0.000 0.323 299 H C -0.311 174.930 175.328 -0.146 0.000 1.054 299 H CA 0.075 56.008 56.048 -0.193 0.000 1.095 299 H CB -0.809 28.838 29.762 -0.192 0.000 1.595 299 H HN 0.497 nan 8.280 nan 0.000 0.388 300 D N 1.312 121.565 120.400 -0.245 0.000 2.583 300 D HA -0.053 4.587 4.640 0.000 0.000 0.232 300 D C 0.934 176.839 176.300 -0.658 0.000 1.128 300 D CA 0.915 54.780 54.000 -0.226 0.000 0.859 300 D CB 0.625 41.368 40.800 -0.095 0.000 1.169 300 D HN 0.675 nan 8.370 nan 0.000 0.481 301 E N 2.474 122.014 120.200 -1.099 0.000 2.526 301 E HA 0.106 4.456 4.350 0.000 0.000 0.208 301 E C 0.372 175.851 176.600 -1.869 0.000 0.997 301 E CA -0.193 55.236 56.400 -1.618 0.000 0.961 301 E CB 0.454 28.820 29.700 -2.223 0.000 1.030 301 E HN 0.663 nan 8.360 nan 0.000 0.483 302 W N 0.078 120.731 121.300 -1.079 0.000 2.725 302 W HA 0.152 4.812 4.660 0.000 0.000 0.336 302 W C 0.130 176.144 176.519 -0.842 0.000 1.012 302 W CA -0.240 56.285 57.345 -1.367 0.000 1.566 302 W CB 0.699 28.949 29.460 -2.016 0.000 1.068 302 W HN 0.056 nan 8.180 nan 0.000 0.546 303 D N 0.611 120.721 120.400 -0.483 0.000 2.870 303 D HA -0.242 4.398 4.640 0.000 0.000 0.228 303 D C -0.112 176.197 176.300 0.016 0.000 1.147 303 D CA 0.505 54.245 54.000 -0.434 0.000 0.757 303 D CB -1.733 38.372 40.800 -1.158 0.000 1.091 303 D HN -0.103 nan 8.370 nan 0.000 0.429 304 F N 0.520 120.517 119.950 0.078 0.000 2.600 304 F HA 0.410 4.938 4.527 0.000 0.000 0.369 304 F C 1.671 177.544 175.800 0.122 0.000 1.164 304 F CA -0.212 57.851 58.000 0.105 0.000 1.375 304 F CB -1.484 37.558 39.000 0.070 0.000 1.633 304 F HN 0.242 nan 8.300 nan 0.000 0.624 305 A N 0.512 123.530 122.820 0.329 0.000 2.591 305 A HA 0.252 4.572 4.320 0.000 0.000 0.244 305 A C 1.571 179.250 177.584 0.159 0.000 1.031 305 A CA 0.652 52.854 52.037 0.274 0.000 0.767 305 A CB -0.128 19.129 19.000 0.430 0.000 0.942 305 A HN 0.662 nan 8.150 nan 0.000 0.514 306 G N 1.376 110.250 108.800 0.124 0.000 3.639 306 G HA2 0.346 4.306 3.960 0.000 0.000 0.279 306 G HA3 0.346 4.306 3.960 0.000 0.000 0.279 306 G C 0.608 175.551 174.900 0.071 0.000 1.312 306 G CA 0.541 45.709 45.100 0.114 0.000 1.355 306 G HN 1.459 nan 8.290 nan 0.000 0.595 307 V N -3.426 116.431 119.914 -0.095 0.000 3.621 307 V HA 0.220 4.340 4.120 0.000 0.000 0.285 307 V C 0.572 176.586 176.094 -0.133 0.000 1.346 307 V CA -1.098 61.041 62.300 -0.267 0.000 1.104 307 V CB -0.811 30.466 31.823 -0.910 0.000 0.913 307 V HN 0.088 nan 8.190 nan 0.000 0.432 308 N N 1.232 119.953 118.700 0.036 0.000 2.326 308 N HA 0.213 4.953 4.740 0.000 0.000 0.239 308 N C 0.119 175.749 175.510 0.199 0.000 1.301 308 N CA 0.061 53.126 53.050 0.024 0.000 0.909 308 N CB 1.167 39.524 38.487 -0.217 0.000 1.156 308 N HN 0.239 nan 8.380 nan 0.000 0.462 309 V N 0.807 120.817 119.914 0.160 0.000 3.061 309 V HA 0.070 4.190 4.120 0.000 0.000 0.306 309 V C 0.024 176.175 176.094 0.096 0.000 1.118 309 V CA 0.355 62.694 62.300 0.064 0.000 1.231 309 V CB -0.060 31.523 31.823 -0.399 0.000 0.956 309 V HN 0.402 nan 8.190 nan 0.000 0.499 310 I N 6.656 127.256 120.570 0.051 0.000 2.499 310 I HA 0.431 4.601 4.170 0.000 0.000 0.288 310 I C -0.378 175.759 176.117 0.033 0.000 1.048 310 I CA -0.315 61.014 61.300 0.047 0.000 1.062 310 I CB 1.843 39.856 38.000 0.022 0.000 1.238 310 I HN 0.528 nan 8.210 nan 0.000 0.426 311 M N 6.710 126.325 119.600 0.026 0.000 2.190 311 M HA 0.442 4.922 4.480 0.000 0.000 0.312 311 M C -1.306 175.026 176.300 0.054 0.000 0.990 311 M CA -0.927 54.439 55.300 0.111 0.000 0.927 311 M CB 2.142 34.889 32.600 0.246 0.000 1.571 311 M HN 0.226 nan 8.290 nan 0.000 0.427 312 L N 2.611 123.848 121.223 0.023 0.000 2.375 312 L HA 0.675 5.015 4.340 0.000 0.000 0.271 312 L C 0.425 177.194 176.870 -0.168 0.000 1.107 312 L CA 0.148 54.945 54.840 -0.072 0.000 0.806 312 L CB 1.373 43.418 42.059 -0.024 0.000 1.146 312 L HN 0.882 nan 8.230 nan 0.000 0.447 313 S N 0.950 116.515 115.700 -0.225 0.000 2.752 313 S HA 0.841 5.311 4.470 0.000 0.000 0.284 313 S C -1.230 173.289 174.600 -0.135 0.000 1.189 313 S CA -0.920 57.110 58.200 -0.283 0.000 0.835 313 S CB 1.973 64.716 63.200 -0.761 0.000 1.192 313 S HN 0.354 nan 8.310 nan 0.000 0.506 314 E N 0.896 121.047 120.200 -0.081 0.000 2.316 314 E HA 0.464 4.814 4.350 0.000 0.000 0.254 314 E C -1.180 175.402 176.600 -0.030 0.000 0.902 314 E CA -0.408 55.966 56.400 -0.043 0.000 0.801 314 E CB 1.582 31.273 29.700 -0.017 0.000 1.270 314 E HN 0.571 nan 8.360 nan 0.000 0.414 315 Q N 0.877 120.654 119.800 -0.039 0.000 2.451 315 Q HA 0.608 4.948 4.340 0.000 0.000 0.281 315 Q C -0.611 175.368 176.000 -0.036 0.000 1.099 315 Q CA -1.186 54.598 55.803 -0.031 0.000 0.806 315 Q CB 1.902 30.622 28.738 -0.030 0.000 1.419 315 Q HN 0.241 nan 8.270 nan 0.000 0.427 316 T N 2.499 117.032 114.554 -0.035 0.000 2.749 316 T HA 0.144 4.494 4.350 0.000 0.000 0.295 316 T C -0.246 174.427 174.700 -0.045 0.000 0.936 316 T CA -0.483 61.594 62.100 -0.037 0.000 1.060 316 T CB 0.136 68.984 68.868 -0.033 0.000 0.904 316 T HN 0.540 nan 8.240 nan 0.000 0.500 317 D N 2.749 123.121 120.400 -0.047 0.000 2.414 317 D HA 0.145 4.785 4.640 0.000 0.000 0.251 317 D C 1.260 177.530 176.300 -0.050 0.000 1.252 317 D CA -0.732 53.237 54.000 -0.053 0.000 0.999 317 D CB 0.737 41.504 40.800 -0.055 0.000 1.093 317 D HN 0.032 nan 8.370 nan 0.000 0.515 318 K N -0.911 119.457 120.400 -0.053 0.000 2.173 318 K HA -0.142 4.178 4.320 0.000 0.000 0.207 318 K C 1.809 178.384 176.600 -0.042 0.000 1.046 318 K CA 1.930 58.188 56.287 -0.049 0.000 0.929 318 K CB -0.906 31.564 32.500 -0.049 0.000 0.720 318 K HN 0.785 nan 8.250 nan 0.000 0.453 319 T N -3.571 110.958 114.554 -0.041 0.000 3.060 319 T HA 0.228 4.579 4.350 0.000 0.000 0.249 319 T C 1.265 175.944 174.700 -0.034 0.000 1.079 319 T CA 0.899 62.977 62.100 -0.037 0.000 1.013 319 T CB 0.425 69.270 68.868 -0.039 0.000 0.975 319 T HN 0.335 nan 8.240 nan 0.000 0.518 320 G N 1.032 109.811 108.800 -0.035 0.000 2.176 320 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 320 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 320 G C -0.039 174.842 174.900 -0.031 0.000 0.986 320 G CA -0.050 45.031 45.100 -0.031 0.000 0.643 320 G HN 0.647 nan 8.290 nan 0.000 0.522 321 K N 1.167 121.546 120.400 -0.034 0.000 2.276 321 K HA 0.262 4.582 4.320 0.000 0.000 0.285 321 K C 0.200 176.779 176.600 -0.035 0.000 1.062 321 K CA -0.601 55.665 56.287 -0.034 0.000 0.918 321 K CB 0.389 32.866 32.500 -0.038 0.000 1.055 321 K HN -0.041 nan 8.250 nan 0.000 0.477 322 K N 4.646 125.028 120.400 -0.030 0.000 2.395 322 K HA 0.028 4.348 4.320 0.000 0.000 0.283 322 K C -0.028 176.553 176.600 -0.032 0.000 1.068 322 K CA 0.433 56.703 56.287 -0.028 0.000 1.039 322 K CB 0.276 32.764 32.500 -0.021 0.000 0.924 322 K HN 0.480 nan 8.250 nan 0.000 0.468 323 R N 2.763 123.240 120.500 -0.038 0.000 2.637 323 R HA 0.281 4.621 4.340 0.000 0.000 0.291 323 R C -0.208 176.065 176.300 -0.044 0.000 0.963 323 R CA -0.850 55.224 56.100 -0.043 0.000 0.901 323 R CB 1.907 32.174 30.300 -0.056 0.000 1.160 323 R HN 0.268 nan 8.270 nan 0.000 0.457 324 K N 3.698 124.076 120.400 -0.038 0.000 2.316 324 K HA 0.260 4.580 4.320 0.000 0.000 0.289 324 K C -0.321 176.240 176.600 -0.066 0.000 1.070 324 K CA 0.021 56.284 56.287 -0.040 0.000 0.928 324 K CB 0.564 33.056 32.500 -0.013 0.000 1.039 324 K HN 0.292 nan 8.250 nan 0.000 0.480 325 L N 2.766 123.933 121.223 -0.094 0.000 2.235 325 L HA 0.640 4.980 4.340 0.000 0.000 0.260 325 L C -0.724 176.043 176.870 -0.171 0.000 1.025 325 L CA -1.449 53.318 54.840 -0.121 0.000 0.836 325 L CB 0.950 42.948 42.059 -0.102 0.000 1.395 325 L HN 0.417 nan 8.230 nan 0.000 0.443 326 L N -2.197 118.920 121.223 -0.177 0.000 2.434 326 L HA 0.952 5.292 4.340 0.000 0.000 0.260 326 L C -0.883 175.904 176.870 -0.139 0.000 0.983 326 L CA -0.196 54.528 54.840 -0.193 0.000 0.820 326 L CB 2.161 44.039 42.059 -0.301 0.000 1.361 326 L HN 0.434 nan 8.230 nan 0.000 0.410 327 T N 0.871 115.336 114.554 -0.148 0.000 2.916 327 T HA 0.504 4.854 4.350 0.000 0.000 0.298 327 T C -1.447 173.161 174.700 -0.153 0.000 1.031 327 T CA -0.318 61.636 62.100 -0.244 0.000 0.993 327 T CB 0.944 69.395 68.868 -0.696 0.000 1.045 327 T HN 0.896 nan 8.240 nan 0.000 0.454 328 H N 3.324 122.252 119.070 -0.238 0.000 2.941 328 H HA 0.230 4.786 4.556 0.000 0.000 0.291 328 H C -3.060 172.179 175.328 -0.149 0.000 1.361 328 H CA -1.732 54.218 56.048 -0.163 0.000 1.606 328 H CB 1.677 31.399 29.762 -0.066 0.000 1.848 328 H HN 0.288 nan 8.280 nan 0.000 0.601 329 P HA 0.067 nan 4.420 nan 0.000 0.274 329 P C -0.275 176.673 177.300 -0.586 0.000 1.291 329 P CA 0.124 62.911 63.100 -0.522 0.000 0.815 329 P CB 0.999 32.338 31.700 -0.601 0.000 0.897 330 D N 2.899 123.070 120.400 -0.382 0.000 2.264 330 D HA 0.081 4.721 4.640 0.000 0.000 0.249 330 D C 1.632 177.822 176.300 -0.184 0.000 1.070 330 D CA -0.592 53.230 54.000 -0.297 0.000 0.912 330 D CB 0.877 41.653 40.800 -0.040 0.000 1.193 330 D HN 0.038 nan 8.370 nan 0.000 0.427 331 R N 2.143 122.576 120.500 -0.113 0.000 2.293 331 R HA -0.247 4.093 4.340 0.000 0.000 0.270 331 R C 1.077 177.017 176.300 -0.599 0.000 1.192 331 R CA 1.558 57.587 56.100 -0.120 0.000 1.017 331 R CB -1.017 29.338 30.300 0.092 0.000 0.887 331 R HN 0.635 nan 8.270 nan 0.000 0.480 332 N N -1.134 117.156 118.700 -0.684 0.000 2.398 332 N HA 0.017 4.757 4.740 0.000 0.000 0.188 332 N C 1.087 176.033 175.510 -0.940 0.000 1.122 332 N CA 1.052 53.309 53.050 -1.322 0.000 0.866 332 N CB 0.394 38.449 38.487 -0.720 0.000 0.970 332 N HN 0.307 nan 8.380 nan 0.000 0.462 333 G N -0.566 107.906 108.800 -0.547 0.000 2.211 333 G HA2 -0.133 3.827 3.960 0.000 0.000 0.201 333 G HA3 -0.133 3.827 3.960 0.000 0.000 0.201 333 G C -0.527 174.227 174.900 -0.243 0.000 0.997 333 G CA 0.066 44.925 45.100 -0.402 0.000 0.652 333 G HN 0.243 nan 8.290 nan 0.000 0.500 334 I N 1.409 121.826 120.570 -0.255 0.000 2.406 334 I HA 0.637 4.807 4.170 0.000 0.000 0.290 334 I C 0.103 175.942 176.117 -0.464 0.000 0.999 334 I CA -1.272 59.803 61.300 -0.377 0.000 1.124 334 I CB 1.321 39.002 38.000 -0.532 0.000 1.289 334 I HN -0.013 nan 8.210 nan 0.000 0.441 335 V N 8.029 127.646 119.914 -0.495 0.000 2.407 335 V HA 0.413 4.533 4.120 0.000 0.000 0.278 335 V C -1.073 174.725 176.094 -0.494 0.000 1.037 335 V CA -0.198 61.827 62.300 -0.457 0.000 0.900 335 V CB 1.044 32.527 31.823 -0.567 0.000 0.983 335 V HN 0.519 nan 8.190 nan 0.000 0.459 336 Y N 3.698 123.910 120.300 -0.147 0.000 2.342 336 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 336 Y C 0.752 176.579 175.900 -0.123 0.000 1.067 336 Y CA -0.406 57.636 58.100 -0.095 0.000 1.128 336 Y CB 2.170 40.626 38.460 -0.007 0.000 1.200 336 Y HN 0.549 nan 8.280 nan 0.000 0.464 337 T N 4.934 119.498 114.554 0.016 0.000 2.824 337 T HA 0.641 4.991 4.350 0.000 0.000 0.282 337 T C -1.086 173.567 174.700 -0.077 0.000 0.993 337 T CA -0.542 61.526 62.100 -0.052 0.000 0.967 337 T CB 0.782 69.604 68.868 -0.076 0.000 0.960 337 T HN 0.212 nan 8.240 nan 0.000 0.441 338 L N 2.233 123.391 121.223 -0.109 0.000 2.333 338 L HA 0.487 4.827 4.340 0.000 0.000 0.263 338 L C 0.066 176.839 176.870 -0.162 0.000 1.014 338 L CA -0.821 53.922 54.840 -0.161 0.000 0.820 338 L CB 1.664 43.604 42.059 -0.198 0.000 1.352 338 L HN 0.569 nan 8.230 nan 0.000 0.421 339 D N 1.490 121.778 120.400 -0.187 0.000 2.371 339 D HA 0.037 4.677 4.640 0.000 0.000 0.256 339 D C 0.773 176.961 176.300 -0.187 0.000 1.193 339 D CA -0.123 53.779 54.000 -0.164 0.000 0.881 339 D CB 1.023 41.731 40.800 -0.154 0.000 1.143 339 D HN 0.624 nan 8.370 nan 0.000 0.473 340 R N 2.697 123.155 120.500 -0.070 0.000 2.317 340 R HA 0.074 4.414 4.340 0.000 0.000 0.208 340 R C 0.638 177.161 176.300 0.372 0.000 0.914 340 R CA 0.261 56.427 56.100 0.111 0.000 1.060 340 R CB 0.112 30.335 30.300 -0.128 0.000 1.015 340 R HN 0.383 nan 8.270 nan 0.000 0.498 341 E N 1.368 121.671 120.200 0.171 0.000 2.190 341 E HA -0.054 4.296 4.350 0.000 0.000 0.191 341 E C 0.615 177.327 176.600 0.187 0.000 0.978 341 E CA 0.928 57.450 56.400 0.202 0.000 0.839 341 E CB 0.138 29.890 29.700 0.086 0.000 0.787 341 E HN 0.529 nan 8.360 nan 0.000 0.473 342 N N -1.257 117.402 118.700 -0.067 0.000 2.118 342 N HA 0.095 4.835 4.740 0.000 0.000 0.226 342 N C 1.047 176.227 175.510 -0.550 0.000 1.305 342 N CA 0.699 53.654 53.050 -0.159 0.000 0.890 342 N CB 1.206 39.620 38.487 -0.121 0.000 1.118 342 N HN 0.174 nan 8.380 nan 0.000 0.511 343 G N 0.117 108.246 108.800 -1.117 0.000 2.213 343 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 343 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 343 G C -0.750 173.904 174.900 -0.411 0.000 0.992 343 G CA 0.009 44.422 45.100 -1.145 0.000 0.632 343 G HN 0.379 nan 8.290 nan 0.000 0.511 344 D N 0.763 120.979 120.400 -0.306 0.000 2.531 344 D HA 0.272 4.912 4.640 0.000 0.000 0.239 344 D C 0.705 176.934 176.300 -0.120 0.000 1.144 344 D CA 0.001 53.906 54.000 -0.159 0.000 0.869 344 D CB 1.018 41.734 40.800 -0.140 0.000 1.160 344 D HN 0.311 nan 8.370 nan 0.000 0.484 345 L N 4.639 125.838 121.223 -0.040 0.000 2.369 345 L HA 0.038 4.378 4.340 0.000 0.000 0.279 345 L C 0.572 177.393 176.870 -0.083 0.000 1.108 345 L CA 0.231 55.000 54.840 -0.118 0.000 0.852 345 L CB 0.281 42.254 42.059 -0.144 0.000 1.169 345 L HN 0.318 nan 8.230 nan 0.000 0.452 346 I N 1.921 122.435 120.570 -0.094 0.000 2.947 346 I HA 0.195 4.365 4.170 0.000 0.000 0.263 346 I C 0.478 176.555 176.117 -0.067 0.000 1.130 346 I CA 0.553 61.807 61.300 -0.076 0.000 1.448 346 I CB -0.569 37.381 38.000 -0.082 0.000 1.222 346 I HN 0.602 nan 8.210 nan 0.000 0.453 347 S N 0.459 116.118 115.700 -0.069 0.000 2.540 347 S HA 0.783 5.253 4.470 0.000 0.000 0.275 347 S C -0.503 174.039 174.600 -0.097 0.000 1.123 347 S CA -0.612 57.547 58.200 -0.068 0.000 0.907 347 S CB 2.762 65.930 63.200 -0.052 0.000 1.081 347 S HN 0.231 nan 8.310 nan 0.000 0.476 348 A N 2.318 125.057 122.820 -0.136 0.000 2.984 348 A HA 0.598 4.918 4.320 0.000 0.000 0.320 348 A C -1.027 176.420 177.584 -0.228 0.000 1.142 348 A CA -0.737 51.121 52.037 -0.297 0.000 0.772 348 A CB 0.212 19.069 19.000 -0.238 0.000 1.195 348 A HN 0.666 nan 8.150 nan 0.000 0.459 349 D N 1.229 121.510 120.400 -0.198 0.000 2.332 349 D HA 0.295 4.935 4.640 0.000 0.000 0.252 349 D C -0.216 175.998 176.300 -0.144 0.000 1.050 349 D CA -0.256 53.681 54.000 -0.106 0.000 0.970 349 D CB 1.214 42.020 40.800 0.011 0.000 1.141 349 D HN 0.383 nan 8.370 nan 0.000 0.485 350 K N 0.735 121.104 120.400 -0.051 0.000 2.350 350 K HA 0.175 4.495 4.320 0.000 0.000 0.279 350 K C 1.167 177.760 176.600 -0.012 0.000 1.027 350 K CA -0.283 55.974 56.287 -0.050 0.000 0.969 350 K CB 1.071 33.561 32.500 -0.017 0.000 0.954 350 K HN 0.236 nan 8.250 nan 0.000 0.474 351 L N 1.131 122.327 121.223 -0.045 0.000 2.376 351 L HA -0.061 4.279 4.340 0.000 0.000 0.219 351 L C 0.222 177.038 176.870 -0.091 0.000 1.133 351 L CA 0.890 55.700 54.840 -0.050 0.000 0.816 351 L CB -0.063 41.978 42.059 -0.031 0.000 0.933 351 L HN 0.721 nan 8.230 nan 0.000 0.449 352 D N -1.969 118.452 120.400 0.035 0.000 2.878 352 D HA 0.031 4.671 4.640 0.000 0.000 0.211 352 D C 0.016 176.362 176.300 0.077 0.000 1.271 352 D CA -0.453 53.553 54.000 0.010 0.000 0.845 352 D CB 1.097 41.920 40.800 0.039 0.000 1.679 352 D HN 0.027 nan 8.370 nan 0.000 0.536 353 D N 0.849 121.264 120.400 0.026 0.000 2.354 353 D HA -0.178 4.462 4.640 0.000 0.000 0.216 353 D C 1.389 177.713 176.300 0.040 0.000 0.970 353 D CA 1.545 55.562 54.000 0.029 0.000 0.905 353 D CB -0.485 40.327 40.800 0.020 0.000 0.903 353 D HN 0.395 nan 8.370 nan 0.000 0.508 354 T N -2.368 112.244 114.554 0.097 0.000 3.160 354 T HA 0.075 4.425 4.350 0.000 0.000 0.257 354 T C 0.966 175.659 174.700 -0.011 0.000 1.147 354 T CA -0.245 61.904 62.100 0.083 0.000 1.064 354 T CB -0.622 68.354 68.868 0.180 0.000 0.949 354 T HN -0.014 nan 8.240 nan 0.000 0.526 355 V N 4.045 123.924 119.914 -0.058 0.000 2.763 355 V HA 0.135 4.255 4.120 0.000 0.000 0.306 355 V C 1.241 177.175 176.094 -0.266 0.000 1.059 355 V CA 0.597 62.703 62.300 -0.323 0.000 1.138 355 V CB 0.260 31.886 31.823 -0.327 0.000 0.940 355 V HN 0.850 nan 8.190 nan 0.000 0.489 356 N N 1.428 119.908 118.700 -0.366 0.000 2.039 356 N HA -0.010 4.730 4.740 0.000 0.000 0.228 356 N C 0.874 176.273 175.510 -0.185 0.000 1.369 356 N CA 0.497 53.393 53.050 -0.257 0.000 0.806 356 N CB 0.642 38.863 38.487 -0.443 0.000 1.190 356 N HN 0.487 nan 8.380 nan 0.000 0.506 357 V N -1.750 117.891 119.914 -0.455 0.000 2.626 357 V HA 0.207 4.327 4.120 0.000 0.000 0.252 357 V C -0.097 175.793 176.094 -0.339 0.000 1.067 357 V CA 0.844 62.788 62.300 -0.594 0.000 1.081 357 V CB -0.938 30.011 31.823 -1.456 0.000 0.686 357 V HN 0.050 nan 8.190 nan 0.000 0.468 358 F N -0.077 119.796 119.950 -0.128 0.000 2.540 358 F HA 0.656 5.183 4.527 0.000 0.000 0.317 358 F C 1.052 176.835 175.800 -0.028 0.000 1.104 358 F CA -2.164 55.801 58.000 -0.057 0.000 0.913 358 F CB 1.870 40.823 39.000 -0.078 0.000 1.170 358 F HN -0.275 nan 8.300 nan 0.000 0.450 359 K N 0.238 120.762 120.400 0.207 0.000 2.002 359 K HA -0.022 4.298 4.320 0.000 0.000 0.209 359 K C 0.752 177.410 176.600 0.097 0.000 1.048 359 K CA 1.352 57.710 56.287 0.118 0.000 0.930 359 K CB 0.095 32.650 32.500 0.091 0.000 0.714 359 K HN 0.707 nan 8.250 nan 0.000 0.438 360 T N -1.204 113.407 114.554 0.095 0.000 2.693 360 T HA 0.343 4.693 4.350 0.000 0.000 0.304 360 T C -1.928 172.773 174.700 0.002 0.000 1.471 360 T CA -0.736 61.392 62.100 0.047 0.000 0.993 360 T CB 1.577 70.460 68.868 0.023 0.000 1.554 360 T HN -0.209 nan 8.240 nan 0.000 0.496 361 V N 3.180 123.083 119.914 -0.018 0.000 2.350 361 V HA 0.402 4.522 4.120 0.000 0.000 0.285 361 V C -0.209 175.883 176.094 -0.004 0.000 1.014 361 V CA -0.910 61.367 62.300 -0.038 0.000 0.831 361 V CB 1.445 33.255 31.823 -0.022 0.000 1.000 361 V HN 0.870 nan 8.190 nan 0.000 0.433 362 D N 4.441 124.844 120.400 0.006 0.000 2.358 362 D HA 0.138 4.778 4.640 0.000 0.000 0.258 362 D C 0.969 177.298 176.300 0.049 0.000 1.223 362 D CA -0.085 53.928 54.000 0.021 0.000 0.886 362 D CB 1.500 42.314 40.800 0.023 0.000 1.120 362 D HN 0.489 nan 8.370 nan 0.000 0.482 363 L N 3.580 124.821 121.223 0.030 0.000 2.291 363 L HA -0.102 4.238 4.340 0.000 0.000 0.214 363 L C 2.238 179.144 176.870 0.059 0.000 1.120 363 L CA 0.622 55.484 54.840 0.037 0.000 0.799 363 L CB -0.190 41.869 42.059 0.000 0.000 0.925 363 L HN 0.276 nan 8.230 nan 0.000 0.446 364 K N 0.267 120.687 120.400 0.033 0.000 1.991 364 K HA -0.078 4.242 4.320 0.000 0.000 0.208 364 K C 2.231 178.858 176.600 0.044 0.000 1.038 364 K CA 1.708 57.993 56.287 -0.004 0.000 0.943 364 K CB -0.713 31.761 32.500 -0.045 0.000 0.736 364 K HN 0.247 nan 8.250 nan 0.000 0.440 365 T N -1.385 113.212 114.554 0.072 0.000 2.929 365 T HA -0.042 4.308 4.350 0.000 0.000 0.271 365 T C 1.689 176.586 174.700 0.328 0.000 1.085 365 T CA 1.276 63.474 62.100 0.162 0.000 1.125 365 T CB -0.580 68.345 68.868 0.096 0.000 0.874 365 T HN 0.501 nan 8.240 nan 0.000 0.494 366 G N 1.043 110.015 108.800 0.288 0.000 2.220 366 G HA2 -0.250 3.710 3.960 0.000 0.000 0.269 366 G HA3 -0.250 3.710 3.960 0.000 0.000 0.269 366 G C 0.044 175.105 174.900 0.269 0.000 0.977 366 G CA 0.490 45.810 45.100 0.368 0.000 0.634 366 G HN 0.685 nan 8.290 nan 0.000 0.539 367 L N 2.569 123.874 121.223 0.138 0.000 2.331 367 L HA 0.401 4.741 4.340 0.000 0.000 0.278 367 L C -1.612 175.215 176.870 -0.071 0.000 1.106 367 L CA -1.999 52.851 54.840 0.016 0.000 0.824 367 L CB 1.041 43.107 42.059 0.011 0.000 1.142 367 L HN -0.020 nan 8.230 nan 0.000 0.443 368 P HA 0.101 nan 4.420 nan 0.000 0.286 368 P C -0.636 176.434 177.300 -0.384 0.000 1.269 368 P CA -0.312 62.482 63.100 -0.509 0.000 0.787 368 P CB 1.347 32.334 31.700 -1.188 0.000 0.920 369 V N 5.621 125.418 119.914 -0.195 0.000 2.372 369 V HA 0.167 4.287 4.120 0.000 0.000 0.261 369 V C 1.230 177.388 176.094 0.107 0.000 1.055 369 V CA -0.309 61.977 62.300 -0.023 0.000 0.930 369 V CB -0.661 31.171 31.823 0.015 0.000 1.031 369 V HN 0.446 nan 8.190 nan 0.000 0.479 370 R N 2.933 123.527 120.500 0.157 0.000 2.491 370 R HA 0.200 4.540 4.340 0.000 0.000 0.283 370 R C -0.049 176.398 176.300 0.246 0.000 1.072 370 R CA -0.415 55.886 56.100 0.336 0.000 1.048 370 R CB 0.626 31.122 30.300 0.327 0.000 0.983 370 R HN 0.640 nan 8.270 nan 0.000 0.450 371 D N 4.160 124.720 120.400 0.266 0.000 2.396 371 D HA 0.138 4.778 4.640 0.000 0.000 0.225 371 D C -1.752 174.636 176.300 0.146 0.000 1.121 371 D CA -2.474 51.636 54.000 0.184 0.000 0.853 371 D CB 1.545 42.477 40.800 0.219 0.000 1.043 371 D HN 0.183 nan 8.370 nan 0.000 0.500 372 P HA -0.111 nan 4.420 nan 0.000 0.219 372 P C 1.115 178.380 177.300 -0.058 0.000 1.146 372 P CA 0.690 63.805 63.100 0.024 0.000 0.808 372 P CB 0.399 32.094 31.700 -0.009 0.000 0.779 373 E N -1.445 118.659 120.200 -0.160 0.000 2.118 373 E HA -0.177 4.173 4.350 0.000 0.000 0.195 373 E C 0.293 176.641 176.600 -0.421 0.000 0.992 373 E CA 1.145 57.311 56.400 -0.391 0.000 0.804 373 E CB -0.185 29.085 29.700 -0.717 0.000 0.741 373 E HN 0.428 nan 8.360 nan 0.000 0.458 374 Y N -0.501 119.885 120.300 0.142 0.000 2.774 374 Y HA 0.345 4.895 4.550 0.000 0.000 0.305 374 Y C 0.786 176.885 175.900 0.331 0.000 1.067 374 Y CA -0.315 57.900 58.100 0.191 0.000 1.304 374 Y CB 0.763 39.286 38.460 0.106 0.000 1.209 374 Y HN -0.129 nan 8.280 nan 0.000 0.543 375 G N -0.043 108.925 108.800 0.280 0.000 2.557 375 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 375 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 375 G C -0.318 174.518 174.900 -0.108 0.000 1.311 375 G CA -0.502 44.668 45.100 0.118 0.000 1.030 375 G HN 0.129 nan 8.290 nan 0.000 0.509 376 T N -2.716 111.578 114.554 -0.433 0.000 2.924 376 T HA 0.824 5.174 4.350 0.000 0.000 0.291 376 T C -0.401 174.211 174.700 -0.146 0.000 1.045 376 T CA -0.817 61.083 62.100 -0.333 0.000 1.015 376 T CB 2.249 70.611 68.868 -0.843 0.000 1.103 376 T HN 1.179 nan 8.240 nan 0.000 0.496 377 R N 0.791 121.323 120.500 0.052 0.000 2.828 377 R HA 0.351 4.691 4.340 0.000 0.000 0.280 377 R C -1.041 175.355 176.300 0.159 0.000 1.020 377 R CA -1.124 55.020 56.100 0.072 0.000 0.855 377 R CB 0.607 30.924 30.300 0.029 0.000 1.278 377 R HN 0.497 nan 8.270 nan 0.000 0.495 378 M N 2.272 121.948 119.600 0.127 0.000 2.248 378 M HA 0.029 4.509 4.480 0.000 0.000 0.343 378 M C -0.199 176.192 176.300 0.152 0.000 1.243 378 M CA 1.439 56.822 55.300 0.139 0.000 1.025 378 M CB -0.610 32.054 32.600 0.107 0.000 1.759 378 M HN 0.839 nan 8.290 nan 0.000 0.452 379 D N -0.169 120.327 120.400 0.161 0.000 3.076 379 D HA -0.200 4.440 4.640 0.000 0.000 0.218 379 D C 0.025 176.439 176.300 0.190 0.000 1.156 379 D CA 1.051 55.140 54.000 0.147 0.000 0.921 379 D CB -1.421 39.448 40.800 0.114 0.000 1.113 379 D HN 0.797 nan 8.370 nan 0.000 0.418 380 H N 0.122 119.258 119.070 0.110 0.000 2.690 380 H HA 0.528 5.084 4.556 0.000 0.000 0.368 380 H C -0.823 174.600 175.328 0.158 0.000 1.150 380 H CA -0.755 55.356 56.048 0.106 0.000 1.174 380 H CB 2.109 31.918 29.762 0.077 0.000 1.684 380 H HN -0.097 nan 8.280 nan 0.000 0.538 381 K N 2.852 122.930 120.400 -0.536 0.000 2.394 381 K HA 0.424 4.744 4.320 0.000 0.000 0.260 381 K C -0.563 175.723 176.600 -0.523 0.000 0.967 381 K CA -0.633 55.491 56.287 -0.272 0.000 0.855 381 K CB 1.248 33.680 32.500 -0.114 0.000 1.101 381 K HN 0.685 nan 8.250 nan 0.000 0.433 382 G N 1.589 110.346 108.800 -0.072 0.000 2.476 382 G HA2 0.482 4.442 3.960 0.000 0.000 0.286 382 G HA3 0.482 4.442 3.960 0.000 0.000 0.286 382 G C -0.674 174.364 174.900 0.230 0.000 1.177 382 G CA -0.395 44.804 45.100 0.165 0.000 0.870 382 G HN 0.663 nan 8.290 nan 0.000 0.528 383 T N -2.169 112.558 114.554 0.289 0.000 2.900 383 T HA 0.445 4.795 4.350 0.000 0.000 0.303 383 T C -0.492 174.431 174.700 0.370 0.000 1.142 383 T CA -0.332 61.944 62.100 0.295 0.000 1.007 383 T CB 1.842 70.812 68.868 0.172 0.000 1.156 383 T HN 0.489 nan 8.240 nan 0.000 0.490 384 D N 0.240 120.855 120.400 0.359 0.000 2.733 384 D HA -0.141 4.499 4.640 0.000 0.000 0.232 384 D C -0.184 176.151 176.300 0.059 0.000 1.161 384 D CA 0.831 54.997 54.000 0.277 0.000 0.653 384 D CB -1.670 39.237 40.800 0.179 0.000 1.052 384 D HN 0.780 nan 8.370 nan 0.000 0.424 385 I N 0.068 120.713 120.570 0.125 0.000 2.556 385 I HA 0.106 4.276 4.170 0.000 0.000 0.284 385 I C 0.501 176.534 176.117 -0.141 0.000 1.114 385 I CA -0.125 61.163 61.300 -0.020 0.000 1.418 385 I CB 0.724 38.849 38.000 0.208 0.000 1.394 385 I HN 0.087 nan 8.210 nan 0.000 0.552 386 c N 7.381 125.781 118.600 -0.334 0.000 2.408 386 c HA 0.495 5.065 4.570 0.000 0.000 0.321 386 c C -2.120 171.530 174.090 -0.734 0.000 1.245 386 c CA -1.378 54.661 56.329 -0.484 0.000 1.523 386 c CB 1.415 43.656 42.510 -0.450 0.000 2.178 386 c HN 0.484 nan 8.230 nan 0.000 0.488 387 P HA 0.221 nan 4.420 nan 0.000 0.275 387 P C -0.124 177.145 177.300 -0.051 0.000 1.266 387 P CA -0.078 62.641 63.100 -0.635 0.000 0.793 387 P CB 0.487 31.782 31.700 -0.676 0.000 1.074 388 S N -0.426 115.333 115.700 0.099 0.000 2.661 388 S HA 0.397 4.867 4.470 0.000 0.000 0.265 388 S C 1.502 176.359 174.600 0.429 0.000 1.225 388 S CA 0.087 58.439 58.200 0.253 0.000 0.986 388 S CB -0.127 63.160 63.200 0.144 0.000 1.008 388 S HN 0.465 nan 8.310 nan 0.000 0.565 389 A N 0.739 123.839 122.820 0.466 0.000 1.958 389 A HA -0.133 4.187 4.320 0.000 0.000 0.221 389 A C 2.188 180.122 177.584 0.582 0.000 1.178 389 A CA 1.942 54.300 52.037 0.535 0.000 0.642 389 A CB -1.156 18.205 19.000 0.601 0.000 0.816 389 A HN 0.850 nan 8.150 nan 0.000 0.453 390 M N -0.708 119.052 119.600 0.266 0.000 2.632 390 M HA 0.119 4.599 4.480 0.000 0.000 0.256 390 M C 1.154 177.658 176.300 0.341 0.000 1.080 390 M CA 0.645 56.047 55.300 0.170 0.000 1.084 390 M CB -0.877 31.672 32.600 -0.087 0.000 1.439 390 M HN 0.623 nan 8.290 nan 0.000 0.509 391 G N -0.092 108.887 108.800 0.299 0.000 2.801 391 G HA2 -0.279 3.681 3.960 0.000 0.000 0.686 391 G HA3 -0.279 3.681 3.960 0.000 0.000 0.686 391 G C -0.163 174.888 174.900 0.252 0.000 1.507 391 G CA -0.565 44.636 45.100 0.167 0.000 0.980 391 G HN 0.555 nan 8.290 nan 0.000 0.589 392 Y N 0.379 120.616 120.300 -0.104 0.000 2.651 392 Y HA -0.018 4.532 4.550 0.000 0.000 0.296 392 Y C 1.544 177.448 175.900 0.007 0.000 1.150 392 Y CA 1.110 59.171 58.100 -0.064 0.000 1.348 392 Y CB 0.167 38.546 38.460 -0.135 0.000 0.983 392 Y HN 0.687 nan 8.280 nan 0.000 0.555 393 H N -0.975 118.124 119.070 0.048 0.000 3.079 393 H HA 0.249 4.805 4.556 0.000 0.000 0.356 393 H C -1.302 173.978 175.328 -0.081 0.000 1.221 393 H CA -0.604 55.425 56.048 -0.032 0.000 1.185 393 H CB 1.809 31.522 29.762 -0.082 0.000 1.882 393 H HN 0.042 nan 8.280 nan 0.000 0.543 394 N N 0.509 119.199 118.700 -0.017 0.000 3.567 394 N HA -0.039 4.701 4.740 0.000 0.000 0.347 394 N C 0.427 175.941 175.510 0.006 0.000 1.553 394 N CA -0.002 52.963 53.050 -0.142 0.000 0.636 394 N CB 0.919 38.909 38.487 -0.828 0.000 2.483 394 N HN 0.639 nan 8.380 nan 0.000 0.608 395 Q N 0.037 119.779 119.800 -0.096 0.000 2.466 395 Q HA 0.271 4.611 4.340 0.000 0.000 0.210 395 Q C 0.551 176.826 176.000 0.457 0.000 0.961 395 Q CA 0.076 56.013 55.803 0.222 0.000 0.953 395 Q CB -0.750 28.197 28.738 0.348 0.000 1.011 395 Q HN 0.470 nan 8.270 nan 0.000 0.516 396 G N 0.560 109.487 108.800 0.212 0.000 2.340 396 G HA2 0.012 3.972 3.960 0.000 0.000 0.245 396 G HA3 0.012 3.972 3.960 0.000 0.000 0.245 396 G C -1.349 173.768 174.900 0.362 0.000 1.294 396 G CA -0.372 44.928 45.100 0.334 0.000 0.896 396 G HN 0.585 nan 8.290 nan 0.000 0.522 397 H N 2.478 121.641 119.070 0.155 0.000 2.911 397 H HA 0.206 4.762 4.556 0.000 0.000 0.273 397 H C 0.160 175.415 175.328 -0.121 0.000 1.157 397 H CA -0.701 55.139 56.048 -0.347 0.000 1.402 397 H CB 0.277 29.339 29.762 -1.167 0.000 1.463 397 H HN 0.445 nan 8.280 nan 0.000 0.475 398 D N 1.723 122.131 120.400 0.015 0.000 2.348 398 D HA 0.145 4.785 4.640 0.000 0.000 0.272 398 D C 0.109 176.594 176.300 0.309 0.000 1.237 398 D CA 0.035 54.168 54.000 0.223 0.000 1.042 398 D CB 0.779 41.722 40.800 0.238 0.000 1.117 398 D HN 0.609 nan 8.370 nan 0.000 0.548 399 S N -1.559 114.381 115.700 0.400 0.000 2.570 399 S HA 0.528 4.998 4.470 0.000 0.000 0.270 399 S C -1.644 173.280 174.600 0.540 0.000 1.149 399 S CA -0.972 57.509 58.200 0.469 0.000 0.837 399 S CB 1.669 65.150 63.200 0.468 0.000 1.124 399 S HN 0.478 nan 8.310 nan 0.000 0.465 400 Y N 1.438 121.908 120.300 0.284 0.000 2.386 400 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 400 Y C -1.614 174.271 175.900 -0.025 0.000 1.002 400 Y CA -0.615 57.439 58.100 -0.077 0.000 1.068 400 Y CB 1.731 39.997 38.460 -0.324 0.000 1.203 400 Y HN 0.888 nan 8.280 nan 0.000 0.443 401 D N 8.322 128.297 120.400 -0.708 0.000 2.373 401 D HA 0.326 4.966 4.640 0.000 0.000 0.227 401 D C -2.266 173.234 176.300 -1.333 0.000 1.091 401 D CA -2.567 50.988 54.000 -0.742 0.000 0.840 401 D CB 2.290 43.056 40.800 -0.057 0.000 1.060 401 D HN 0.361 nan 8.370 nan 0.000 0.502 402 P HA -0.084 nan 4.420 nan 0.000 0.219 402 P C 1.184 178.236 177.300 -0.413 0.000 1.150 402 P CA 0.756 63.494 63.100 -0.603 0.000 0.814 402 P CB 0.468 32.019 31.700 -0.248 0.000 0.787 403 Q N 0.240 119.791 119.800 -0.414 0.000 2.119 403 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 403 Q C 1.675 177.564 176.000 -0.185 0.000 0.972 403 Q CA 1.485 57.164 55.803 -0.207 0.000 0.847 403 Q CB -0.553 28.124 28.738 -0.100 0.000 0.903 403 Q HN 0.401 nan 8.270 nan 0.000 0.433 404 K N 0.215 120.467 120.400 -0.248 0.000 2.361 404 K HA 0.105 4.425 4.320 0.000 0.000 0.194 404 K C -0.104 176.339 176.600 -0.262 0.000 1.032 404 K CA -0.105 56.076 56.287 -0.176 0.000 1.048 404 K CB 0.519 32.979 32.500 -0.067 0.000 0.842 404 K HN 0.142 nan 8.250 nan 0.000 0.526 405 Q N 0.784 120.328 119.800 -0.426 0.000 2.463 405 Q HA -0.180 4.160 4.340 0.000 0.000 0.299 405 Q C -1.043 174.672 176.000 -0.475 0.000 1.353 405 Q CA 0.508 56.067 55.803 -0.406 0.000 0.828 405 Q CB -1.828 26.825 28.738 -0.143 0.000 1.157 405 Q HN 0.347 nan 8.270 nan 0.000 0.436 406 L N 0.453 121.222 121.223 -0.757 0.000 2.362 406 L HA 0.588 4.928 4.340 0.000 0.000 0.275 406 L C -0.123 176.158 176.870 -0.981 0.000 0.998 406 L CA -0.831 53.553 54.840 -0.760 0.000 0.820 406 L CB 0.993 42.597 42.059 -0.758 0.000 1.270 406 L HN -0.021 nan 8.230 nan 0.000 0.415 407 F N 2.389 122.117 119.950 -0.370 0.000 2.404 407 F HA 0.423 4.950 4.527 0.000 0.000 0.345 407 F C -0.145 175.355 175.800 -0.501 0.000 1.110 407 F CA -0.218 57.675 58.000 -0.178 0.000 1.130 407 F CB 0.700 39.778 39.000 0.129 0.000 1.129 407 F HN 0.140 nan 8.300 nan 0.000 0.500 408 F N 3.784 123.877 119.950 0.237 0.000 2.402 408 F HA 0.530 5.057 4.527 0.000 0.000 0.355 408 F C -0.138 175.748 175.800 0.144 0.000 1.123 408 F CA -0.756 57.310 58.000 0.111 0.000 1.021 408 F CB 0.997 40.083 39.000 0.143 0.000 1.160 408 F HN 0.213 nan 8.300 nan 0.000 0.451 409 M N 2.852 122.574 119.600 0.203 0.000 2.243 409 M HA 0.438 4.918 4.480 0.000 0.000 0.324 409 M C 0.299 176.654 176.300 0.092 0.000 1.031 409 M CA -0.623 54.790 55.300 0.187 0.000 0.949 409 M CB 1.946 34.631 32.600 0.142 0.000 1.615 409 M HN 0.762 nan 8.290 nan 0.000 0.430 410 G N 4.629 113.471 108.800 0.071 0.000 2.349 410 G HA2 0.584 4.544 3.960 0.000 0.000 0.281 410 G HA3 0.584 4.544 3.960 0.000 0.000 0.281 410 G C -0.529 174.269 174.900 -0.169 0.000 1.182 410 G CA -0.351 44.733 45.100 -0.027 0.000 0.899 410 G HN 0.671 nan 8.290 nan 0.000 0.455 411 I N 1.940 122.459 120.570 -0.084 0.000 2.750 411 I HA 0.326 4.496 4.170 0.000 0.000 0.308 411 I C -0.680 175.424 176.117 -0.022 0.000 1.016 411 I CA -1.238 60.001 61.300 -0.102 0.000 1.098 411 I CB 2.218 40.157 38.000 -0.101 0.000 1.279 411 I HN 0.322 nan 8.210 nan 0.000 0.454 412 N N 2.074 120.768 118.700 -0.011 0.000 2.362 412 N HA 0.282 5.022 4.740 0.000 0.000 0.298 412 N C -1.033 174.416 175.510 -0.102 0.000 1.048 412 N CA -0.575 52.534 53.050 0.098 0.000 0.858 412 N CB 1.305 39.946 38.487 0.257 0.000 1.218 412 N HN 0.498 nan 8.380 nan 0.000 0.488 413 H N 1.810 120.775 119.070 -0.175 0.000 2.643 413 H HA 0.551 5.107 4.556 0.000 0.000 0.259 413 H C -0.979 174.303 175.328 -0.077 0.000 1.298 413 H CA -0.289 55.561 56.048 -0.330 0.000 1.301 413 H CB -0.253 29.343 29.762 -0.276 0.000 1.422 413 H HN 0.456 nan 8.280 nan 0.000 0.521 414 I N 3.366 123.905 120.570 -0.052 0.000 2.644 414 I HA 0.306 4.476 4.170 0.000 0.000 0.291 414 I C -0.639 175.481 176.117 0.003 0.000 1.180 414 I CA -0.692 60.594 61.300 -0.023 0.000 1.040 414 I CB 1.851 39.875 38.000 0.040 0.000 1.255 414 I HN 0.445 nan 8.210 nan 0.000 0.422 415 c N 5.292 123.773 118.600 -0.199 0.000 3.028 415 c HA 0.884 5.454 4.570 0.000 0.000 0.338 415 c C -0.200 173.529 174.090 -0.602 0.000 1.366 415 c CA -0.627 55.559 56.329 -0.238 0.000 1.610 415 c CB 2.000 44.466 42.510 -0.075 0.000 2.063 415 c HN 0.885 nan 8.230 nan 0.000 0.463 416 M N 0.143 119.561 119.600 -0.303 0.000 2.578 416 M HA 0.621 5.101 4.480 0.000 0.000 0.276 416 M C -2.284 174.189 176.300 0.288 0.000 1.245 416 M CA -0.320 54.894 55.300 -0.143 0.000 0.871 416 M CB 1.804 34.511 32.600 0.177 0.000 1.722 416 M HN 0.361 nan 8.290 nan 0.000 0.473 417 D N 1.240 121.941 120.400 0.502 0.000 2.229 417 D HA 0.587 5.227 4.640 0.000 0.000 0.249 417 D C -1.630 175.092 176.300 0.703 0.000 1.027 417 D CA 0.356 54.697 54.000 0.568 0.000 0.923 417 D CB 1.898 42.983 40.800 0.475 0.000 1.174 417 D HN 0.625 nan 8.370 nan 0.000 0.443 418 W N 1.535 123.068 121.300 0.388 0.000 3.256 418 W HA 0.411 5.071 4.660 -0.000 0.000 0.324 418 W C -1.711 174.976 176.519 0.281 0.000 1.196 418 W CA -0.687 56.862 57.345 0.340 0.000 1.206 418 W CB 1.491 31.094 29.460 0.239 0.000 1.385 418 W HN 0.456 nan 8.180 nan 0.000 0.522 419 E N 6.143 126.556 120.200 0.354 0.000 2.343 419 E HA 0.392 4.742 4.350 0.000 0.000 0.288 419 E C -2.749 173.940 176.600 0.148 0.000 0.907 419 E CA -1.465 55.156 56.400 0.368 0.000 0.792 419 E CB 2.743 32.644 29.700 0.336 0.000 1.275 419 E HN -0.068 nan 8.360 nan 0.000 0.402 420 P HA 0.384 nan 4.420 nan 0.000 0.277 420 P C -1.140 176.223 177.300 0.105 0.000 1.271 420 P CA -0.231 62.890 63.100 0.035 0.000 0.795 420 P CB 0.303 32.097 31.700 0.156 0.000 1.101 421 F N -2.398 117.562 119.950 0.016 0.000 2.641 421 F HA 0.543 5.070 4.527 -0.000 0.000 0.308 421 F C -0.771 175.035 175.800 0.009 0.000 1.105 421 F CA -1.565 56.443 58.000 0.013 0.000 0.964 421 F CB 0.502 39.494 39.000 -0.012 0.000 1.294 421 F HN -0.023 nan 8.300 nan 0.000 0.442 422 M N 4.251 123.981 119.600 0.216 0.000 2.250 422 M HA 0.584 5.064 4.480 0.000 0.000 0.325 422 M C -0.323 176.122 176.300 0.242 0.000 1.084 422 M CA -0.210 55.188 55.300 0.163 0.000 1.161 422 M CB 0.549 33.236 32.600 0.144 0.000 1.481 422 M HN 0.912 nan 8.290 nan 0.000 0.449 423 L N 0.345 121.686 121.223 0.197 0.000 2.700 423 L HA 0.657 4.997 4.340 0.000 0.000 0.255 423 L C -2.940 174.097 176.870 0.279 0.000 0.933 423 L CA -1.525 53.456 54.840 0.235 0.000 0.920 423 L CB 1.745 43.958 42.059 0.257 0.000 1.472 423 L HN 0.448 nan 8.230 nan 0.000 0.426 424 P HA 0.189 nan 4.420 nan 0.000 0.274 424 P C -1.662 175.805 177.300 0.277 0.000 1.246 424 P CA 0.010 63.234 63.100 0.208 0.000 0.795 424 P CB 0.596 32.355 31.700 0.098 0.000 1.006 425 Y N 1.352 121.667 120.300 0.025 0.000 2.328 425 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 425 Y C -0.053 175.741 175.900 -0.176 0.000 1.008 425 Y CA -0.488 57.458 58.100 -0.257 0.000 1.129 425 Y CB 1.022 39.035 38.460 -0.746 0.000 1.185 425 Y HN 0.231 nan 8.280 nan 0.000 0.476 426 R N 4.774 124.665 120.500 -1.015 0.000 2.532 426 R HA 0.602 4.942 4.340 0.000 0.000 0.297 426 R C -1.022 174.693 176.300 -0.974 0.000 0.984 426 R CA -0.990 54.625 56.100 -0.808 0.000 0.884 426 R CB 1.718 31.811 30.300 -0.346 0.000 1.182 426 R HN 0.899 nan 8.270 nan 0.000 0.442 427 A N 1.205 123.542 122.820 -0.806 0.000 2.548 427 A HA 0.390 4.710 4.320 0.000 0.000 0.247 427 A C 1.182 178.587 177.584 -0.298 0.000 1.067 427 A CA 1.280 53.040 52.037 -0.462 0.000 0.757 427 A CB -0.172 18.738 19.000 -0.150 0.000 0.996 427 A HN 1.020 nan 8.150 nan 0.000 0.504 428 G N 1.222 109.875 108.800 -0.245 0.000 2.184 428 G HA2 -0.133 3.827 3.960 0.000 0.000 0.206 428 G HA3 -0.133 3.827 3.960 0.000 0.000 0.206 428 G C 0.023 174.776 174.900 -0.244 0.000 0.995 428 G CA 0.235 45.213 45.100 -0.204 0.000 0.651 428 G HN 0.838 nan 8.290 nan 0.000 0.511 429 Q N -0.653 118.984 119.800 -0.271 0.000 2.399 429 Q HA 0.696 5.036 4.340 0.000 0.000 0.276 429 Q C -0.220 175.651 176.000 -0.215 0.000 1.098 429 Q CA -0.901 54.782 55.803 -0.200 0.000 0.827 429 Q CB 1.188 29.849 28.738 -0.128 0.000 1.386 429 Q HN 0.155 nan 8.270 nan 0.000 0.443 430 F N 0.993 120.923 119.950 -0.032 0.000 2.506 430 F HA 0.111 4.638 4.527 0.000 0.000 0.351 430 F C 0.684 176.547 175.800 0.103 0.000 1.136 430 F CA 0.237 58.234 58.000 -0.006 0.000 1.298 430 F CB 0.326 39.270 39.000 -0.094 0.000 1.145 430 F HN 0.384 nan 8.300 nan 0.000 0.593 431 F N 3.581 123.588 119.950 0.096 0.000 2.627 431 F HA 0.402 4.929 4.527 0.000 0.000 0.344 431 F C -0.405 175.397 175.800 0.003 0.000 1.505 431 F CA -0.529 57.520 58.000 0.083 0.000 1.111 431 F CB -0.252 38.863 39.000 0.192 0.000 1.585 431 F HN 0.195 nan 8.300 nan 0.000 0.582 432 V N 1.074 120.811 119.914 -0.295 0.000 2.484 432 V HA 0.296 4.416 4.120 0.000 0.000 0.236 432 V C 1.797 177.452 176.094 -0.731 0.000 1.062 432 V CA 1.207 63.084 62.300 -0.704 0.000 1.081 432 V CB -0.800 30.422 31.823 -1.001 0.000 0.751 432 V HN 0.727 nan 8.190 nan 0.000 0.484 433 G N 0.298 108.578 108.800 -0.865 0.000 2.160 433 G HA2 0.044 4.004 3.960 0.000 0.000 0.244 433 G HA3 0.044 4.004 3.960 0.000 0.000 0.244 433 G C -0.009 173.999 174.900 -1.487 0.000 1.022 433 G CA 0.460 44.712 45.100 -1.414 0.000 0.741 433 G HN 1.294 nan 8.290 nan 0.000 0.508 434 A N -1.069 121.050 122.820 -1.169 0.000 2.539 434 A HA 0.922 5.242 4.320 0.000 0.000 0.296 434 A C -0.171 177.154 177.584 -0.431 0.000 1.073 434 A CA 0.218 51.779 52.037 -0.794 0.000 0.700 434 A CB 1.627 20.060 19.000 -0.945 0.000 1.296 434 A HN 0.791 nan 8.150 nan 0.000 0.405 435 T N 1.586 115.976 114.554 -0.273 0.000 2.797 435 T HA 0.636 4.986 4.350 0.000 0.000 0.279 435 T C -0.813 173.613 174.700 -0.456 0.000 0.991 435 T CA -0.100 61.811 62.100 -0.315 0.000 0.979 435 T CB 0.754 69.493 68.868 -0.216 0.000 0.943 435 T HN 0.411 nan 8.240 nan 0.000 0.444 436 L N 2.161 123.065 121.223 -0.532 0.000 2.333 436 L HA 0.648 4.988 4.340 0.000 0.000 0.263 436 L C -1.099 175.545 176.870 -0.377 0.000 1.014 436 L CA -0.613 54.094 54.840 -0.222 0.000 0.820 436 L CB 1.823 43.891 42.059 0.015 0.000 1.352 436 L HN 0.603 nan 8.230 nan 0.000 0.421 437 W N 3.672 125.083 121.300 0.184 0.000 2.715 437 W HA 0.610 5.270 4.660 -0.000 0.000 0.331 437 W C -0.844 175.761 176.519 0.144 0.000 1.031 437 W CA -0.499 56.978 57.345 0.220 0.000 1.237 437 W CB 1.904 31.546 29.460 0.304 0.000 1.378 437 W HN 0.332 nan 8.180 nan 0.000 0.454 438 M N 3.477 123.227 119.600 0.249 0.000 2.761 438 M HA 0.637 5.117 4.480 0.000 0.000 0.305 438 M C -1.178 175.123 176.300 0.002 0.000 1.235 438 M CA -0.887 54.344 55.300 -0.114 0.000 0.850 438 M CB 2.656 35.219 32.600 -0.062 0.000 1.744 438 M HN 0.329 nan 8.290 nan 0.000 0.480 439 Y N -2.641 117.713 120.300 0.091 0.000 2.774 439 Y HA 0.583 5.133 4.550 -0.000 0.000 0.346 439 Y C -3.287 172.514 175.900 -0.166 0.000 1.222 439 Y CA -2.819 55.237 58.100 -0.073 0.000 1.088 439 Y CB -0.603 37.765 38.460 -0.154 0.000 1.354 439 Y HN 0.344 nan 8.280 nan 0.000 0.455 440 P HA 0.193 nan 4.420 nan 0.000 0.266 440 P C 0.404 177.744 177.300 0.067 0.000 1.195 440 P CA 0.731 63.821 63.100 -0.018 0.000 0.768 440 P CB 0.634 32.295 31.700 -0.065 0.000 0.838 441 G N 3.598 112.352 108.800 -0.076 0.000 2.699 441 G HA2 0.069 4.029 3.960 0.000 0.000 0.246 441 G HA3 0.069 4.029 3.960 0.000 0.000 0.246 441 G C -1.527 173.441 174.900 0.113 0.000 1.219 441 G CA -0.888 44.043 45.100 -0.282 0.000 0.866 441 G HN 0.340 nan 8.290 nan 0.000 0.572 442 P HA -0.122 nan 4.420 nan 0.000 0.217 442 P C 1.498 178.904 177.300 0.177 0.000 1.151 442 P CA 1.492 64.675 63.100 0.139 0.000 0.849 442 P CB 0.144 31.899 31.700 0.091 0.000 0.787 443 K N -1.048 119.546 120.400 0.323 0.000 2.555 443 K HA 0.078 4.398 4.320 0.000 0.000 0.193 443 K C 1.598 178.159 176.600 -0.064 0.000 1.032 443 K CA 0.466 56.751 56.287 -0.004 0.000 1.004 443 K CB -0.339 32.002 32.500 -0.265 0.000 0.804 443 K HN 0.200 nan 8.250 nan 0.000 0.496 444 G N 0.845 109.689 108.800 0.073 0.000 3.137 444 G HA2 -0.024 3.936 3.960 0.000 0.000 0.163 444 G HA3 -0.024 3.936 3.960 0.000 0.000 0.163 444 G C -0.745 174.142 174.900 -0.022 0.000 1.602 444 G CA -0.148 44.958 45.100 0.010 0.000 1.067 444 G HN 0.097 nan 8.290 nan 0.000 0.568 445 D N -1.128 119.248 120.400 -0.040 0.000 2.405 445 D HA 0.220 4.860 4.640 0.000 0.000 0.264 445 D C 1.212 177.449 176.300 -0.106 0.000 1.240 445 D CA -0.529 53.436 54.000 -0.058 0.000 0.893 445 D CB 1.103 41.871 40.800 -0.054 0.000 1.198 445 D HN 0.308 nan 8.370 nan 0.000 0.514 446 R N 1.682 122.105 120.500 -0.128 0.000 2.081 446 R HA -0.197 4.143 4.340 0.000 0.000 0.235 446 R C 1.996 178.124 176.300 -0.287 0.000 1.131 446 R CA 2.165 58.111 56.100 -0.257 0.000 0.960 446 R CB 0.222 30.394 30.300 -0.212 0.000 0.856 446 R HN 0.412 nan 8.270 nan 0.000 0.436 447 Q N -0.761 118.970 119.800 -0.115 0.000 2.224 447 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 447 Q C 0.599 176.658 176.000 0.099 0.000 0.970 447 Q CA 1.374 57.169 55.803 -0.013 0.000 0.865 447 Q CB 0.055 28.794 28.738 0.002 0.000 0.922 447 Q HN 0.230 nan 8.270 nan 0.000 0.445 448 N N -0.396 118.350 118.700 0.075 0.000 2.214 448 N HA 0.079 4.819 4.740 0.000 0.000 0.214 448 N C -1.067 174.591 175.510 0.247 0.000 1.132 448 N CA -0.175 52.973 53.050 0.162 0.000 0.856 448 N CB 0.288 38.828 38.487 0.088 0.000 1.020 448 N HN 0.231 nan 8.380 nan 0.000 0.509 449 Y N 0.487 120.811 120.300 0.039 0.000 3.001 449 Y HA -0.259 4.291 4.550 -0.000 0.000 0.199 449 Y C -0.142 175.762 175.900 0.007 0.000 1.320 449 Y CA 0.314 58.439 58.100 0.041 0.000 0.974 449 Y CB -1.497 37.007 38.460 0.075 0.000 1.291 449 Y HN 0.131 nan 8.280 nan 0.000 0.465 450 L N -0.499 120.711 121.223 -0.023 0.000 2.479 450 L HA 0.752 5.092 4.340 0.000 0.000 0.255 450 L C 0.810 177.581 176.870 -0.165 0.000 1.026 450 L CA -0.758 53.978 54.840 -0.173 0.000 0.842 450 L CB 2.340 44.307 42.059 -0.154 0.000 1.444 450 L HN 0.291 nan 8.230 nan 0.000 0.409 451 G N 1.499 110.166 108.800 -0.223 0.000 2.303 451 G HA2 -0.176 3.784 3.960 0.000 0.000 0.260 451 G HA3 -0.176 3.784 3.960 0.000 0.000 0.260 451 G C -0.028 174.844 174.900 -0.046 0.000 1.106 451 G CA -0.349 44.675 45.100 -0.128 0.000 0.900 451 G HN 0.315 nan 8.290 nan 0.000 0.495 452 L N -0.229 120.982 121.223 -0.019 0.000 2.728 452 L HA 0.429 4.769 4.340 0.000 0.000 0.238 452 L C 1.352 178.323 176.870 0.169 0.000 1.143 452 L CA 1.342 56.233 54.840 0.086 0.000 0.937 452 L CB -0.265 41.850 42.059 0.093 0.000 1.225 452 L HN 0.605 nan 8.230 nan 0.000 0.507 453 G N -0.685 108.186 108.800 0.119 0.000 2.766 453 G HA2 0.671 4.631 3.960 0.000 0.000 0.288 453 G HA3 0.671 4.631 3.960 0.000 0.000 0.288 453 G C -1.224 173.688 174.900 0.021 0.000 1.408 453 G CA -0.190 44.980 45.100 0.116 0.000 0.852 453 G HN 0.066 nan 8.290 nan 0.000 0.487 454 Q N -1.492 118.313 119.800 0.007 0.000 2.590 454 Q HA 0.592 4.932 4.340 0.000 0.000 0.295 454 Q C -1.928 174.067 176.000 -0.007 0.000 0.973 454 Q CA -0.773 55.011 55.803 -0.032 0.000 0.768 454 Q CB 3.240 31.895 28.738 -0.138 0.000 1.479 454 Q HN 0.554 nan 8.270 nan 0.000 0.419 455 I N 0.551 121.135 120.570 0.023 0.000 2.571 455 I HA 0.386 4.556 4.170 0.000 0.000 0.286 455 I C -1.994 174.163 176.117 0.066 0.000 1.134 455 I CA 0.029 61.346 61.300 0.028 0.000 1.052 455 I CB 1.261 39.252 38.000 -0.015 0.000 1.237 455 I HN 0.421 nan 8.210 nan 0.000 0.435 456 K N 6.065 126.402 120.400 -0.104 0.000 2.422 456 K HA 0.858 5.178 4.320 0.000 0.000 0.251 456 K C -1.045 175.234 176.600 -0.535 0.000 0.933 456 K CA -1.013 55.079 56.287 -0.324 0.000 0.798 456 K CB 2.231 34.616 32.500 -0.192 0.000 1.238 456 K HN 0.586 nan 8.250 nan 0.000 0.428 457 A N 2.017 124.183 122.820 -1.091 0.000 2.327 457 A HA 0.484 4.804 4.320 0.000 0.000 0.283 457 A C -1.438 175.973 177.584 -0.288 0.000 1.127 457 A CA -0.176 51.332 52.037 -0.881 0.000 0.810 457 A CB 0.197 18.447 19.000 -1.249 0.000 1.066 457 A HN 0.745 nan 8.150 nan 0.000 0.492 458 Y N 2.884 122.938 120.300 -0.410 0.000 2.323 458 Y HA 0.323 4.873 4.550 -0.000 0.000 0.322 458 Y C -0.898 174.917 175.900 -0.141 0.000 1.133 458 Y CA -0.877 57.026 58.100 -0.328 0.000 1.093 458 Y CB 1.313 39.610 38.460 -0.272 0.000 1.203 458 Y HN 0.698 nan 8.280 nan 0.000 0.427 459 N N 4.541 122.762 118.700 -0.798 0.000 2.414 459 N HA 0.300 5.040 4.740 0.000 0.000 0.256 459 N C 0.545 175.435 175.510 -1.034 0.000 1.029 459 N CA 0.817 53.485 53.050 -0.636 0.000 0.948 459 N CB 2.004 40.260 38.487 -0.384 0.000 1.102 459 N HN 0.951 nan 8.380 nan 0.000 0.496 460 A N 5.066 127.520 122.820 -0.610 0.000 1.969 460 A HA -0.079 4.241 4.320 0.000 0.000 0.218 460 A C 1.929 179.338 177.584 -0.292 0.000 1.169 460 A CA 0.849 52.600 52.037 -0.476 0.000 0.635 460 A CB -0.164 18.847 19.000 0.017 0.000 0.810 460 A HN 0.726 nan 8.150 nan 0.000 0.445 461 I N 0.341 120.775 120.570 -0.227 0.000 2.333 461 I HA -0.113 4.057 4.170 0.000 0.000 0.246 461 I C 2.485 178.502 176.117 -0.166 0.000 1.106 461 I CA 2.127 63.333 61.300 -0.158 0.000 1.411 461 I CB -1.774 36.159 38.000 -0.112 0.000 1.082 461 I HN 0.514 nan 8.210 nan 0.000 0.420 462 T N -2.286 112.140 114.554 -0.213 0.000 3.060 462 T HA 0.109 4.459 4.350 0.000 0.000 0.249 462 T C 0.613 175.205 174.700 -0.181 0.000 1.079 462 T CA 0.356 62.354 62.100 -0.169 0.000 1.013 462 T CB -0.400 68.371 68.868 -0.162 0.000 0.975 462 T HN 0.382 nan 8.240 nan 0.000 0.518 463 N N 0.245 118.787 118.700 -0.264 0.000 2.829 463 N HA -0.150 4.590 4.740 0.000 0.000 0.250 463 N C -0.486 174.917 175.510 -0.178 0.000 1.090 463 N CA 0.805 53.757 53.050 -0.163 0.000 0.781 463 N CB -1.513 36.939 38.487 -0.058 0.000 1.124 463 N HN 0.706 nan 8.380 nan 0.000 0.559 464 E N 0.036 120.025 120.200 -0.352 0.000 2.210 464 E HA 0.355 4.705 4.350 0.000 0.000 0.266 464 E C -1.155 175.200 176.600 -0.408 0.000 0.883 464 E CA -0.779 55.467 56.400 -0.256 0.000 0.761 464 E CB 0.884 30.480 29.700 -0.173 0.000 1.156 464 E HN 0.135 nan 8.360 nan 0.000 0.412 465 Y N 2.921 123.226 120.300 0.008 0.000 2.350 465 Y HA 0.176 4.726 4.550 -0.000 0.000 0.340 465 Y C 1.373 177.223 175.900 -0.083 0.000 1.006 465 Y CA -0.318 57.758 58.100 -0.041 0.000 1.166 465 Y CB 1.195 39.632 38.460 -0.038 0.000 1.168 465 Y HN 0.506 nan 8.280 nan 0.000 0.502 466 K N 4.199 124.575 120.400 -0.041 0.000 2.209 466 K HA -0.073 4.247 4.320 0.000 0.000 0.204 466 K C -0.465 176.249 176.600 0.190 0.000 1.048 466 K CA 1.065 57.367 56.287 0.026 0.000 0.940 466 K CB 0.283 32.787 32.500 0.007 0.000 0.729 466 K HN 0.790 nan 8.250 nan 0.000 0.451 467 W N -0.329 121.020 121.300 0.081 0.000 3.161 467 W HA 0.232 4.892 4.660 0.000 0.000 0.314 467 W C -2.152 174.326 176.519 -0.069 0.000 1.245 467 W CA -0.950 56.379 57.345 -0.027 0.000 1.191 467 W CB 0.192 29.620 29.460 -0.053 0.000 1.392 467 W HN -0.197 nan 8.180 nan 0.000 0.568 468 Q N 2.133 122.036 119.800 0.172 0.000 2.313 468 Q HA 0.367 4.707 4.340 0.000 0.000 0.255 468 Q C -1.882 174.044 176.000 -0.124 0.000 0.944 468 Q CA -0.465 55.340 55.803 0.004 0.000 0.881 468 Q CB 2.442 31.096 28.738 -0.139 0.000 1.375 468 Q HN 0.604 nan 8.270 nan 0.000 0.422 469 H N 2.614 121.795 119.070 0.186 0.000 2.690 469 H HA 0.511 5.067 4.556 0.000 0.000 0.368 469 H C -0.011 175.327 175.328 0.016 0.000 1.150 469 H CA -0.708 55.393 56.048 0.087 0.000 1.174 469 H CB 1.882 31.707 29.762 0.104 0.000 1.684 469 H HN 0.558 nan 8.280 nan 0.000 0.538 470 M N 1.403 121.066 119.600 0.105 0.000 2.255 470 M HA 0.204 4.684 4.480 0.000 0.000 0.336 470 M C 0.261 176.576 176.300 0.026 0.000 1.135 470 M CA -0.017 55.279 55.300 -0.006 0.000 1.145 470 M CB 0.902 33.459 32.600 -0.071 0.000 1.473 470 M HN 0.464 nan 8.290 nan 0.000 0.462 471 E N 0.746 120.952 120.200 0.011 0.000 2.293 471 E HA 0.296 4.646 4.350 0.000 0.000 0.270 471 E C 0.280 176.866 176.600 -0.022 0.000 0.879 471 E CA -0.365 56.064 56.400 0.049 0.000 0.756 471 E CB 2.503 32.294 29.700 0.151 0.000 1.208 471 E HN 0.597 nan 8.360 nan 0.000 0.428 472 R N 1.759 122.207 120.500 -0.086 0.000 2.080 472 R HA -0.070 4.270 4.340 0.000 0.000 0.236 472 R C 0.084 176.117 176.300 -0.445 0.000 1.137 472 R CA 1.653 57.557 56.100 -0.326 0.000 0.943 472 R CB 0.146 30.187 30.300 -0.432 0.000 0.846 472 R HN 0.253 nan 8.270 nan 0.000 0.431 473 F N -1.004 119.005 119.950 0.098 0.000 2.639 473 F HA 0.382 4.909 4.527 -0.000 0.000 0.339 473 F C 0.275 176.221 175.800 0.243 0.000 1.071 473 F CA -1.100 57.020 58.000 0.200 0.000 0.994 473 F CB 1.463 40.602 39.000 0.231 0.000 1.341 473 F HN -0.193 nan 8.300 nan 0.000 0.498 474 S N 0.734 116.773 115.700 0.565 0.000 2.549 474 S HA 0.260 4.730 4.470 0.000 0.000 0.286 474 S C -0.456 174.401 174.600 0.429 0.000 1.314 474 S CA -0.750 57.722 58.200 0.453 0.000 1.062 474 S CB 0.426 63.978 63.200 0.585 0.000 0.865 474 S HN 0.323 nan 8.310 nan 0.000 0.498 475 V N 4.878 124.993 119.914 0.335 0.000 2.387 475 V HA 0.077 4.197 4.120 0.000 0.000 0.260 475 V C 0.658 176.952 176.094 0.333 0.000 1.054 475 V CA -0.145 62.362 62.300 0.345 0.000 0.967 475 V CB -0.247 31.715 31.823 0.233 0.000 1.036 475 V HN 1.063 nan 8.190 nan 0.000 0.481 476 W N 4.015 125.432 121.300 0.195 0.000 2.871 476 W HA 0.237 4.897 4.660 -0.000 0.000 0.267 476 W C 1.446 178.117 176.519 0.253 0.000 1.180 476 W CA 0.568 58.021 57.345 0.180 0.000 1.463 476 W CB 0.825 30.387 29.460 0.170 0.000 0.966 476 W HN 0.728 nan 8.180 nan 0.000 0.605 477 G N 1.139 110.223 108.800 0.473 0.000 3.189 477 G HA2 0.353 4.313 3.960 0.000 0.000 0.225 477 G HA3 0.353 4.313 3.960 0.000 0.000 0.225 477 G C 0.751 175.929 174.900 0.463 0.000 1.159 477 G CA 0.476 45.858 45.100 0.470 0.000 0.763 477 G HN 0.389 nan 8.290 nan 0.000 0.549 478 G N -0.394 108.630 108.800 0.374 0.000 2.698 478 G HA2 0.201 4.161 3.960 0.000 0.000 0.233 478 G HA3 0.201 4.161 3.960 0.000 0.000 0.233 478 G C 0.059 175.207 174.900 0.413 0.000 1.352 478 G CA 0.371 45.687 45.100 0.361 0.000 0.879 478 G HN 1.593 nan 8.290 nan 0.000 0.567 479 T N -3.014 111.779 114.554 0.398 0.000 2.864 479 T HA 0.744 5.094 4.350 0.000 0.000 0.299 479 T C -0.910 174.034 174.700 0.407 0.000 1.166 479 T CA 0.016 62.367 62.100 0.419 0.000 1.007 479 T CB 2.109 71.197 68.868 0.366 0.000 1.219 479 T HN 2.118 nan 8.240 nan 0.000 0.506 480 L N 1.032 122.499 121.223 0.406 0.000 2.381 480 L HA 0.939 5.279 4.340 0.000 0.000 0.268 480 L C -0.861 176.192 176.870 0.305 0.000 0.997 480 L CA -0.599 54.462 54.840 0.369 0.000 0.818 480 L CB 1.704 43.965 42.059 0.336 0.000 1.310 480 L HN 1.229 nan 8.230 nan 0.000 0.416 481 A N 2.025 125.004 122.820 0.266 0.000 2.374 481 A HA 0.871 5.191 4.320 0.000 0.000 0.317 481 A C -0.557 177.094 177.584 0.111 0.000 1.094 481 A CA 0.072 52.206 52.037 0.162 0.000 0.765 481 A CB 1.515 20.669 19.000 0.257 0.000 1.268 481 A HN 0.867 nan 8.150 nan 0.000 0.438 482 T N -1.701 112.890 114.554 0.063 0.000 2.906 482 T HA 0.615 4.965 4.350 0.000 0.000 0.295 482 T C 0.453 175.149 174.700 -0.006 0.000 1.061 482 T CA 0.096 62.147 62.100 -0.082 0.000 1.000 482 T CB 1.629 70.477 68.868 -0.032 0.000 1.103 482 T HN 1.630 nan 8.240 nan 0.000 0.486 483 A N 0.676 123.434 122.820 -0.104 0.000 2.236 483 A HA 0.423 4.743 4.320 0.000 0.000 0.214 483 A C 1.619 179.226 177.584 0.037 0.000 1.287 483 A CA 0.414 52.488 52.037 0.062 0.000 0.909 483 A CB -1.246 17.789 19.000 0.058 0.000 0.839 483 A HN 1.192 nan 8.150 nan 0.000 0.486 484 G N -0.554 108.262 108.800 0.026 0.000 3.393 484 G HA2 0.198 4.158 3.960 0.000 0.000 0.255 484 G HA3 0.198 4.158 3.960 0.000 0.000 0.255 484 G C 0.368 175.285 174.900 0.028 0.000 1.097 484 G CA 0.096 45.209 45.100 0.021 0.000 0.780 484 G HN 0.530 nan 8.290 nan 0.000 0.540 485 N N -0.837 117.893 118.700 0.050 0.000 2.714 485 N HA -0.137 4.603 4.740 0.000 0.000 0.250 485 N C -0.720 174.790 175.510 -0.000 0.000 1.117 485 N CA 0.682 53.760 53.050 0.047 0.000 0.719 485 N CB -0.842 37.670 38.487 0.041 0.000 1.081 485 N HN 0.201 nan 8.380 nan 0.000 0.557 486 L N 0.458 121.672 121.223 -0.016 0.000 2.365 486 L HA 0.558 4.898 4.340 0.000 0.000 0.273 486 L C -0.118 176.685 176.870 -0.113 0.000 1.000 486 L CA -1.006 53.772 54.840 -0.103 0.000 0.819 486 L CB 1.989 44.005 42.059 -0.072 0.000 1.284 486 L HN -0.073 nan 8.230 nan 0.000 0.418 487 V N 4.162 123.945 119.914 -0.219 0.000 2.384 487 V HA 0.562 4.682 4.120 0.000 0.000 0.287 487 V C -0.805 175.293 176.094 0.007 0.000 1.020 487 V CA -0.309 61.902 62.300 -0.147 0.000 0.850 487 V CB 1.239 32.811 31.823 -0.418 0.000 0.987 487 V HN 0.495 nan 8.190 nan 0.000 0.436 488 F N 7.455 127.501 119.950 0.161 0.000 2.425 488 F HA 0.737 5.264 4.527 -0.000 0.000 0.331 488 F C -0.097 175.964 175.800 0.436 0.000 1.085 488 F CA -0.392 57.759 58.000 0.252 0.000 1.028 488 F CB 1.490 40.571 39.000 0.136 0.000 1.177 488 F HN 0.629 nan 8.300 nan 0.000 0.487 489 Y N -0.675 119.838 120.300 0.354 0.000 2.552 489 Y HA 0.782 5.332 4.550 0.000 0.000 0.337 489 Y C -0.382 175.700 175.900 0.303 0.000 1.094 489 Y CA -1.834 56.459 58.100 0.322 0.000 1.028 489 Y CB 0.879 39.510 38.460 0.285 0.000 1.321 489 Y HN 0.771 nan 8.280 nan 0.000 0.456 490 G N 0.846 109.838 108.800 0.320 0.000 2.476 490 G HA2 0.529 4.489 3.960 0.000 0.000 0.286 490 G HA3 0.529 4.489 3.960 0.000 0.000 0.286 490 G C -0.623 174.445 174.900 0.280 0.000 1.177 490 G CA -0.190 45.047 45.100 0.229 0.000 0.870 490 G HN 1.002 nan 8.290 nan 0.000 0.528 491 T N -1.360 113.334 114.554 0.233 0.000 2.907 491 T HA 0.434 4.784 4.350 0.000 0.000 0.290 491 T C 1.205 176.044 174.700 0.232 0.000 1.066 491 T CA -0.876 61.399 62.100 0.293 0.000 1.012 491 T CB 1.506 70.558 68.868 0.306 0.000 1.184 491 T HN 0.162 nan 8.240 nan 0.000 0.522 492 L N 0.554 121.914 121.223 0.229 0.000 2.376 492 L HA 0.079 4.419 4.340 0.000 0.000 0.219 492 L C 1.439 178.331 176.870 0.036 0.000 1.133 492 L CA 0.925 55.814 54.840 0.081 0.000 0.816 492 L CB -0.367 41.681 42.059 -0.018 0.000 0.933 492 L HN 0.774 nan 8.230 nan 0.000 0.449 493 D N -0.914 119.589 120.400 0.171 0.000 2.328 493 D HA 0.096 4.736 4.640 0.000 0.000 0.221 493 D C 1.268 177.548 176.300 -0.032 0.000 1.072 493 D CA 0.574 54.669 54.000 0.159 0.000 0.850 493 D CB 0.214 41.195 40.800 0.301 0.000 0.922 493 D HN 0.149 nan 8.370 nan 0.000 0.516 494 G N -0.380 108.399 108.800 -0.035 0.000 2.164 494 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 494 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 494 G C -0.431 174.269 174.900 -0.333 0.000 1.031 494 G CA -0.482 44.509 45.100 -0.183 0.000 0.730 494 G HN 0.254 nan 8.290 nan 0.000 0.501 495 F N -0.744 119.213 119.950 0.012 0.000 2.507 495 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 495 F C 0.521 176.297 175.800 -0.040 0.000 1.068 495 F CA -1.265 56.706 58.000 -0.048 0.000 0.965 495 F CB 1.711 40.641 39.000 -0.118 0.000 1.192 495 F HN 0.014 nan 8.300 nan 0.000 0.476 496 L N 2.973 124.291 121.223 0.159 0.000 2.282 496 L HA 0.490 4.830 4.340 0.000 0.000 0.288 496 L C -0.997 175.906 176.870 0.056 0.000 1.033 496 L CA -0.467 54.453 54.840 0.133 0.000 0.807 496 L CB 1.208 43.378 42.059 0.186 0.000 1.209 496 L HN 0.674 nan 8.230 nan 0.000 0.423 497 K N 3.463 123.837 120.400 -0.044 0.000 2.316 497 K HA 0.712 5.032 4.320 0.000 0.000 0.251 497 K C -1.046 175.452 176.600 -0.170 0.000 0.934 497 K CA -0.549 55.592 56.287 -0.243 0.000 0.802 497 K CB 2.363 34.398 32.500 -0.775 0.000 1.171 497 K HN 0.647 nan 8.250 nan 0.000 0.426 498 A N 3.336 126.042 122.820 -0.190 0.000 2.318 498 A HA 0.598 4.918 4.320 0.000 0.000 0.317 498 A C -0.825 176.607 177.584 -0.252 0.000 1.159 498 A CA -0.693 50.984 52.037 -0.600 0.000 0.799 498 A CB 0.804 19.361 19.000 -0.737 0.000 1.194 498 A HN 0.734 nan 8.150 nan 0.000 0.479 499 R N 1.661 122.044 120.500 -0.195 0.000 2.740 499 R HA 0.294 4.634 4.340 0.000 0.000 0.282 499 R C -0.415 175.772 176.300 -0.189 0.000 0.969 499 R CA -0.953 55.059 56.100 -0.147 0.000 0.918 499 R CB 1.484 31.742 30.300 -0.069 0.000 1.175 499 R HN 0.854 nan 8.270 nan 0.000 0.464 500 N N 1.207 119.782 118.700 -0.208 0.000 2.414 500 N HA -0.081 4.659 4.740 0.000 0.000 0.268 500 N C 0.585 176.031 175.510 -0.106 0.000 1.286 500 N CA 0.391 53.349 53.050 -0.153 0.000 0.896 500 N CB 0.939 39.337 38.487 -0.149 0.000 1.093 500 N HN 0.677 nan 8.380 nan 0.000 0.480 501 S N 3.177 118.900 115.700 0.039 0.000 2.371 501 S HA -0.112 4.358 4.470 0.000 0.000 0.224 501 S C 1.131 176.095 174.600 0.607 0.000 1.029 501 S CA 0.637 59.022 58.200 0.308 0.000 0.978 501 S CB -0.013 63.198 63.200 0.018 0.000 0.833 501 S HN 0.553 nan 8.310 nan 0.000 0.466 502 D N 2.155 122.748 120.400 0.323 0.000 2.126 502 D HA -0.115 4.525 4.640 0.000 0.000 0.190 502 D C 2.270 178.746 176.300 0.292 0.000 1.001 502 D CA 2.389 56.560 54.000 0.285 0.000 0.841 502 D CB -0.545 40.340 40.800 0.141 0.000 0.949 502 D HN 0.751 nan 8.370 nan 0.000 0.446 503 T N -4.736 109.826 114.554 0.014 0.000 2.969 503 T HA 0.387 4.737 4.350 0.000 0.000 0.250 503 T C 1.591 175.790 174.700 -0.834 0.000 1.021 503 T CA 0.922 62.906 62.100 -0.193 0.000 1.003 503 T CB 1.124 69.918 68.868 -0.124 0.000 1.040 503 T HN 0.237 nan 8.240 nan 0.000 0.492 504 G N 1.336 109.342 108.800 -1.323 0.000 2.157 504 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 504 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 504 G C -0.203 174.337 174.900 -0.601 0.000 0.982 504 G CA 0.131 44.120 45.100 -1.852 0.000 0.650 504 G HN 0.788 nan 8.290 nan 0.000 0.527 505 E N 0.370 120.344 120.200 -0.377 0.000 2.417 505 E HA 0.257 4.607 4.350 0.000 0.000 0.261 505 E C 0.467 176.926 176.600 -0.235 0.000 1.000 505 E CA -0.713 55.551 56.400 -0.225 0.000 0.919 505 E CB 0.259 29.864 29.700 -0.159 0.000 0.955 505 E HN 0.295 nan 8.360 nan 0.000 0.455 506 L N 6.641 127.721 121.223 -0.239 0.000 2.597 506 L HA -0.055 4.285 4.340 0.000 0.000 0.271 506 L C 0.654 177.444 176.870 -0.134 0.000 1.157 506 L CA 0.542 55.275 54.840 -0.179 0.000 0.928 506 L CB 0.849 42.786 42.059 -0.204 0.000 1.216 506 L HN 0.516 nan 8.230 nan 0.000 0.481 507 V N 2.836 122.693 119.914 -0.094 0.000 3.605 507 V HA 0.421 4.541 4.120 0.000 0.000 0.284 507 V C -0.132 176.012 176.094 0.083 0.000 1.386 507 V CA -0.340 61.937 62.300 -0.038 0.000 1.053 507 V CB -0.611 31.179 31.823 -0.055 0.000 0.857 507 V HN 0.813 nan 8.190 nan 0.000 0.436 508 W N 1.454 122.653 121.300 -0.169 0.000 3.298 508 W HA 0.599 5.259 4.660 -0.000 0.000 0.302 508 W C -1.690 174.738 176.519 -0.151 0.000 1.255 508 W CA -0.439 56.829 57.345 -0.129 0.000 1.196 508 W CB 1.183 30.578 29.460 -0.109 0.000 1.364 508 W HN 0.234 nan 8.180 nan 0.000 0.566 509 K N 3.542 123.424 120.400 -0.864 0.000 2.575 509 K HA 0.583 4.903 4.320 0.000 0.000 0.279 509 K C -2.269 173.650 176.600 -1.134 0.000 0.969 509 K CA -0.921 54.811 56.287 -0.924 0.000 0.868 509 K CB 2.288 34.450 32.500 -0.563 0.000 1.457 509 K HN 0.622 nan 8.250 nan 0.000 0.426 510 H N 0.838 119.435 119.070 -0.789 0.000 3.085 510 H HA 0.260 4.816 4.556 -0.000 0.000 0.356 510 H C -1.736 173.624 175.328 0.054 0.000 1.178 510 H CA -0.707 55.107 56.048 -0.390 0.000 1.214 510 H CB 2.384 31.862 29.762 -0.474 0.000 1.881 510 H HN 0.644 nan 8.280 nan 0.000 0.538 511 K N 4.499 124.756 120.400 -0.239 0.000 2.263 511 K HA 0.234 4.554 4.320 0.000 0.000 0.282 511 K C -0.787 175.770 176.600 -0.071 0.000 1.089 511 K CA -0.458 55.687 56.287 -0.237 0.000 0.907 511 K CB -0.224 32.097 32.500 -0.298 0.000 1.148 511 K HN 0.246 nan 8.250 nan 0.000 0.470 512 L N 6.438 127.667 121.223 0.010 0.000 2.468 512 L HA 0.376 4.716 4.340 0.000 0.000 0.254 512 L C -1.351 175.489 176.870 -0.050 0.000 1.171 512 L CA -2.446 52.446 54.840 0.088 0.000 0.809 512 L CB 0.368 42.506 42.059 0.131 0.000 1.155 512 L HN 0.561 nan 8.230 nan 0.000 0.473 513 P HA -0.057 nan 4.420 nan 0.000 0.218 513 P C 0.150 177.394 177.300 -0.094 0.000 1.149 513 P CA 0.886 63.939 63.100 -0.077 0.000 0.817 513 P CB 0.418 32.072 31.700 -0.078 0.000 0.785 514 S N -2.566 113.086 115.700 -0.080 0.000 2.671 514 S HA 0.654 5.124 4.470 0.000 0.000 0.277 514 S C -0.168 174.402 174.600 -0.051 0.000 1.165 514 S CA -0.576 57.577 58.200 -0.077 0.000 0.822 514 S CB 0.721 63.874 63.200 -0.079 0.000 1.150 514 S HN 0.054 nan 8.310 nan 0.000 0.479 515 G N 0.416 109.192 108.800 -0.040 0.000 2.636 515 G HA2 0.485 4.445 3.960 0.000 0.000 0.246 515 G HA3 0.485 4.445 3.960 0.000 0.000 0.246 515 G C -0.753 174.181 174.900 0.056 0.000 1.216 515 G CA -0.233 44.867 45.100 0.000 0.000 0.854 515 G HN 0.740 nan 8.290 nan 0.000 0.572 516 V N 1.169 121.153 119.914 0.118 0.000 2.547 516 V HA 0.443 4.563 4.120 0.000 0.000 0.299 516 V C 0.882 177.131 176.094 0.257 0.000 1.040 516 V CA -0.344 62.065 62.300 0.183 0.000 0.913 516 V CB 1.513 33.461 31.823 0.208 0.000 0.992 516 V HN 0.793 nan 8.190 nan 0.000 0.449 517 I N 0.327 121.082 120.570 0.309 0.000 4.620 517 I HA 0.534 4.704 4.170 0.000 0.000 0.347 517 I C 0.642 177.035 176.117 0.459 0.000 1.302 517 I CA -0.186 61.388 61.300 0.456 0.000 1.277 517 I CB 0.510 38.796 38.000 0.476 0.000 1.566 517 I HN 0.589 nan 8.210 nan 0.000 0.547 518 G N 1.403 110.413 108.800 0.349 0.000 2.461 518 G HA2 0.535 4.495 3.960 0.000 0.000 0.329 518 G HA3 0.535 4.495 3.960 0.000 0.000 0.329 518 G C -1.067 174.002 174.900 0.282 0.000 1.170 518 G CA -0.579 44.691 45.100 0.284 0.000 0.935 518 G HN 0.336 nan 8.290 nan 0.000 0.492 519 Y N -0.550 119.925 120.300 0.291 0.000 2.320 519 Y HA 0.649 5.199 4.550 0.000 0.000 0.324 519 Y C -2.452 173.538 175.900 0.150 0.000 1.190 519 Y CA -3.379 54.867 58.100 0.242 0.000 1.215 519 Y CB 0.554 39.150 38.460 0.226 0.000 1.221 519 Y HN 0.232 nan 8.280 nan 0.000 0.486 520 P HA 0.147 nan 4.420 nan 0.000 0.271 520 P C -0.831 176.505 177.300 0.060 0.000 1.216 520 P CA -0.053 63.122 63.100 0.125 0.000 0.776 520 P CB 0.792 32.597 31.700 0.174 0.000 0.881 521 M N 0.160 119.618 119.600 -0.238 0.000 2.704 521 M HA 0.873 5.353 4.480 0.000 0.000 0.284 521 M C -0.524 175.586 176.300 -0.317 0.000 1.275 521 M CA -0.525 54.376 55.300 -0.664 0.000 0.811 521 M CB 1.616 33.317 32.600 -1.498 0.000 1.741 521 M HN 0.150 nan 8.290 nan 0.000 0.458 522 T N 0.130 114.601 114.554 -0.139 0.000 2.885 522 T HA 0.808 5.158 4.350 0.000 0.000 0.322 522 T C -2.305 172.620 174.700 0.375 0.000 1.387 522 T CA -0.471 61.690 62.100 0.101 0.000 1.041 522 T CB 1.160 70.021 68.868 -0.012 0.000 1.287 522 T HN 1.302 nan 8.240 nan 0.000 0.491 523 Y N -0.256 120.126 120.300 0.137 0.000 2.702 523 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 523 Y C -1.532 174.485 175.900 0.194 0.000 1.203 523 Y CA -1.126 57.086 58.100 0.187 0.000 1.072 523 Y CB 0.994 39.567 38.460 0.188 0.000 1.327 523 Y HN 0.535 nan 8.280 nan 0.000 0.456 524 E N 1.662 121.963 120.200 0.167 0.000 2.155 524 E HA 0.255 4.605 4.350 0.000 0.000 0.264 524 E C -1.823 174.941 176.600 0.274 0.000 0.886 524 E CA -0.782 55.679 56.400 0.102 0.000 0.752 524 E CB 1.657 31.389 29.700 0.054 0.000 1.133 524 E HN 0.726 nan 8.360 nan 0.000 0.414 525 H N 2.312 121.527 119.070 0.242 0.000 2.538 525 H HA 0.234 4.790 4.556 -0.000 0.000 0.353 525 H C -0.599 174.841 175.328 0.187 0.000 1.109 525 H CA -0.641 55.557 56.048 0.250 0.000 1.192 525 H CB 0.786 30.732 29.762 0.306 0.000 1.555 525 H HN 0.337 nan 8.280 nan 0.000 0.518 526 K N 3.977 124.102 120.400 -0.459 0.000 3.415 526 K HA -0.261 4.059 4.320 0.000 0.000 0.271 526 K C 0.897 177.432 176.600 -0.108 0.000 0.876 526 K CA 0.884 56.999 56.287 -0.286 0.000 0.670 526 K CB -1.665 30.623 32.500 -0.353 0.000 1.510 526 K HN 1.151 nan 8.250 nan 0.000 0.455 527 G N -1.155 107.608 108.800 -0.062 0.000 2.196 527 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 527 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 527 G C 0.256 175.112 174.900 -0.072 0.000 0.975 527 G CA 0.387 45.457 45.100 -0.050 0.000 0.648 527 G HN 0.321 nan 8.290 nan 0.000 0.538 528 V N 0.920 120.793 119.914 -0.069 0.000 2.439 528 V HA 0.423 4.543 4.120 0.000 0.000 0.282 528 V C 0.679 176.585 176.094 -0.314 0.000 1.039 528 V CA -0.372 61.794 62.300 -0.223 0.000 0.913 528 V CB 1.830 33.474 31.823 -0.299 0.000 0.983 528 V HN 0.447 nan 8.190 nan 0.000 0.460 529 Q N 4.008 123.584 119.800 -0.373 0.000 2.323 529 Q HA 0.275 4.615 4.340 0.000 0.000 0.257 529 Q C -1.490 174.147 176.000 -0.605 0.000 1.022 529 Q CA -0.279 55.299 55.803 -0.376 0.000 0.919 529 Q CB 0.364 28.951 28.738 -0.252 0.000 1.220 529 Q HN 0.691 nan 8.270 nan 0.000 0.427 530 Y N 3.284 123.279 120.300 -0.507 0.000 2.335 530 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 530 Y C 0.306 175.930 175.900 -0.460 0.000 1.224 530 Y CA -0.761 57.034 58.100 -0.507 0.000 1.241 530 Y CB 1.064 39.158 38.460 -0.610 0.000 1.235 530 Y HN 0.435 nan 8.280 nan 0.000 0.492 531 I N 2.673 123.143 120.570 -0.167 0.000 2.410 531 I HA 0.582 4.752 4.170 0.000 0.000 0.286 531 I C -0.585 175.499 176.117 -0.055 0.000 1.009 531 I CA -0.743 60.436 61.300 -0.203 0.000 1.111 531 I CB 1.240 38.967 38.000 -0.457 0.000 1.262 531 I HN 0.652 nan 8.210 nan 0.000 0.443 532 A N 6.099 128.887 122.820 -0.053 0.000 2.365 532 A HA 0.817 5.137 4.320 0.000 0.000 0.318 532 A C -1.228 176.321 177.584 -0.059 0.000 1.091 532 A CA -0.622 51.373 52.037 -0.069 0.000 0.763 532 A CB 2.296 21.229 19.000 -0.113 0.000 1.248 532 A HN 0.482 nan 8.150 nan 0.000 0.442 533 V N 3.934 123.849 119.914 0.001 0.000 2.789 533 V HA 0.533 4.653 4.120 0.000 0.000 0.311 533 V C -0.805 175.303 176.094 0.024 0.000 1.073 533 V CA -1.038 61.278 62.300 0.026 0.000 0.921 533 V CB 2.056 33.949 31.823 0.117 0.000 1.009 533 V HN 0.924 nan 8.190 nan 0.000 0.426 534 M N 4.051 123.666 119.600 0.024 0.000 2.228 534 M HA 0.336 4.816 4.480 0.000 0.000 0.351 534 M C 0.162 176.507 176.300 0.075 0.000 1.233 534 M CA 0.661 55.990 55.300 0.048 0.000 1.129 534 M CB 0.593 33.246 32.600 0.088 0.000 1.604 534 M HN 0.662 nan 8.290 nan 0.000 0.457 535 S N 1.559 117.272 115.700 0.022 0.000 2.454 535 S HA 0.850 5.320 4.470 0.000 0.000 0.306 535 S C -0.210 174.353 174.600 -0.062 0.000 1.100 535 S CA -0.189 58.017 58.200 0.009 0.000 1.087 535 S CB 1.142 64.338 63.200 -0.007 0.000 1.019 535 S HN 1.017 nan 8.310 nan 0.000 0.480 536 G N 3.093 111.892 108.800 -0.002 0.000 2.046 536 G HA2 0.147 4.107 3.960 0.000 0.000 0.180 536 G HA3 0.147 4.107 3.960 0.000 0.000 0.180 536 G C -0.962 173.988 174.900 0.082 0.000 1.990 536 G CA -0.513 44.578 45.100 -0.016 0.000 0.997 536 G HN 0.880 nan 8.290 nan 0.000 0.592 537 V N 1.975 121.899 119.914 0.018 0.000 2.963 537 V HA 0.817 4.937 4.120 0.000 0.000 0.306 537 V C 1.165 177.264 176.094 0.009 0.000 1.077 537 V CA 2.325 64.625 62.300 -0.000 0.000 1.124 537 V CB 1.348 33.130 31.823 -0.069 0.000 0.987 537 V HN 2.195 nan 8.190 nan 0.000 0.487 538 G N 2.915 111.714 108.800 -0.001 0.000 2.591 538 G HA2 0.555 4.515 3.960 0.000 0.000 0.104 538 G HA3 0.555 4.515 3.960 0.000 0.000 0.104 538 G C 0.387 175.317 174.900 0.050 0.000 1.097 538 G CA 0.293 45.407 45.100 0.024 0.000 1.076 538 G HN 2.054 nan 8.290 nan 0.000 0.485 539 G N -1.176 107.733 108.800 0.182 0.000 2.598 539 G HA2 -0.142 3.818 3.960 0.000 0.000 0.269 539 G HA3 -0.142 3.818 3.960 0.000 0.000 0.269 539 G C 0.886 175.918 174.900 0.220 0.000 1.289 539 G CA 1.164 46.425 45.100 0.269 0.000 0.926 539 G HN 1.781 nan 8.290 nan 0.000 0.567 540 W N 1.603 122.918 121.300 0.024 0.000 2.407 540 W HA 0.118 4.778 4.660 0.000 0.000 0.305 540 W C -0.276 176.038 176.519 -0.342 0.000 1.196 540 W CA 2.332 59.667 57.345 -0.016 0.000 1.311 540 W CB -1.433 28.195 29.460 0.279 0.000 1.135 540 W HN 0.420 nan 8.180 nan 0.000 0.514 541 P HA -0.039 nan 4.420 nan 0.000 0.225 541 P C 1.220 178.009 177.300 -0.852 0.000 1.148 541 P CA 2.363 64.609 63.100 -1.422 0.000 0.779 541 P CB -0.391 30.164 31.700 -1.908 0.000 0.780 542 G N -1.028 107.518 108.800 -0.422 0.000 3.324 542 G HA2 0.067 4.027 3.960 0.000 0.000 0.251 542 G HA3 0.067 4.027 3.960 0.000 0.000 0.251 542 G C 1.221 176.114 174.900 -0.011 0.000 1.072 542 G CA 0.079 45.046 45.100 -0.222 0.000 0.787 542 G HN 0.224 nan 8.290 nan 0.000 0.537 543 V N -0.861 119.132 119.914 0.133 0.000 2.469 543 V HA -0.041 4.079 4.120 0.000 0.000 0.251 543 V C 2.464 178.757 176.094 0.331 0.000 1.064 543 V CA 2.265 64.781 62.300 0.360 0.000 1.066 543 V CB -0.973 31.067 31.823 0.361 0.000 0.667 543 V HN 0.167 nan 8.190 nan 0.000 0.461 544 G N 0.841 109.742 108.800 0.169 0.000 2.404 544 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 544 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 544 G C 1.506 176.459 174.900 0.088 0.000 1.189 544 G CA 1.160 46.338 45.100 0.131 0.000 0.789 544 G HN 0.610 nan 8.290 nan 0.000 0.533 545 L N 0.974 122.215 121.223 0.029 0.000 2.027 545 L HA 0.040 4.380 4.340 0.000 0.000 0.206 545 L C 2.684 179.504 176.870 -0.084 0.000 1.074 545 L CA 1.663 56.485 54.840 -0.029 0.000 0.745 545 L CB -0.879 41.141 42.059 -0.064 0.000 0.898 545 L HN 0.050 nan 8.230 nan 0.000 0.433 546 V N -0.515 119.315 119.914 -0.141 0.000 2.407 546 V HA -0.213 3.907 4.120 0.000 0.000 0.248 546 V C 1.744 177.551 176.094 -0.478 0.000 1.055 546 V CA 1.935 63.994 62.300 -0.401 0.000 1.049 546 V CB -0.748 30.734 31.823 -0.569 0.000 0.662 546 V HN 0.444 nan 8.190 nan 0.000 0.455 547 F N -0.531 119.418 119.950 -0.001 0.000 2.684 547 F HA 0.353 4.880 4.527 0.000 0.000 0.298 547 F C 0.795 176.594 175.800 -0.002 0.000 1.120 547 F CA -0.261 57.747 58.000 0.014 0.000 1.332 547 F CB -0.146 38.870 39.000 0.026 0.000 0.986 547 F HN 0.090 nan 8.300 nan 0.000 0.524 548 D N 1.941 122.399 120.400 0.097 0.000 2.697 548 D HA -0.216 4.424 4.640 0.000 0.000 0.238 548 D C -0.798 175.543 176.300 0.069 0.000 1.152 548 D CA 0.617 54.652 54.000 0.057 0.000 0.666 548 D CB -0.954 39.866 40.800 0.034 0.000 1.037 548 D HN 0.267 nan 8.370 nan 0.000 0.423 549 L N 0.369 121.641 121.223 0.083 0.000 2.331 549 L HA 0.468 4.808 4.340 0.000 0.000 0.275 549 L C 1.616 178.510 176.870 0.040 0.000 1.022 549 L CA -0.685 54.191 54.840 0.059 0.000 0.812 549 L CB 1.749 43.847 42.059 0.065 0.000 1.257 549 L HN -0.051 nan 8.230 nan 0.000 0.435 550 Q N -0.362 119.451 119.800 0.022 0.000 2.532 550 Q HA 0.038 4.378 4.340 0.000 0.000 0.247 550 Q C -0.200 175.805 176.000 0.009 0.000 0.872 550 Q CA -0.231 55.581 55.803 0.014 0.000 0.963 550 Q CB 0.407 29.151 28.738 0.009 0.000 1.159 550 Q HN 0.676 nan 8.270 nan 0.000 0.598 551 D N 3.853 124.255 120.400 0.003 0.000 2.455 551 D HA -0.065 4.575 4.640 0.000 0.000 0.265 551 D C -1.571 174.723 176.300 -0.009 0.000 1.284 551 D CA -0.923 53.076 54.000 -0.002 0.000 0.944 551 D CB 0.870 41.659 40.800 -0.019 0.000 1.121 551 D HN 0.067 nan 8.370 nan 0.000 0.525 552 P HA -0.099 nan 4.420 nan 0.000 0.239 552 P C 0.771 178.030 177.300 -0.067 0.000 1.184 552 P CA 0.725 63.830 63.100 0.008 0.000 0.760 552 P CB -0.018 31.722 31.700 0.066 0.000 0.884 553 T N -3.474 110.985 114.554 -0.159 0.000 3.067 553 T HA 0.333 4.683 4.350 0.000 0.000 0.257 553 T C 1.194 175.773 174.700 -0.200 0.000 1.105 553 T CA 0.041 61.945 62.100 -0.328 0.000 1.104 553 T CB -0.448 68.138 68.868 -0.470 0.000 0.925 553 T HN 0.073 nan 8.240 nan 0.000 0.498 554 A N 1.087 123.835 122.820 -0.120 0.000 2.475 554 A HA 0.509 4.830 4.320 0.000 0.000 0.239 554 A C 1.643 179.203 177.584 -0.040 0.000 1.087 554 A CA 0.146 52.124 52.037 -0.098 0.000 0.779 554 A CB -1.166 17.793 19.000 -0.069 0.000 1.036 554 A HN 1.455 nan 8.150 nan 0.000 0.506 555 G N -0.862 107.901 108.800 -0.062 0.000 2.356 555 G HA2 0.071 4.031 3.960 0.000 0.000 0.296 555 G HA3 0.071 4.031 3.960 0.000 0.000 0.296 555 G C 0.322 175.342 174.900 0.200 0.000 1.022 555 G CA 0.273 45.398 45.100 0.042 0.000 0.961 555 G HN 1.834 nan 8.290 nan 0.000 0.510 556 L N -2.641 118.588 121.223 0.010 0.000 4.179 556 L HA -0.211 4.129 4.340 0.000 0.000 0.418 556 L C 2.078 179.109 176.870 0.269 0.000 1.168 556 L CA 2.499 57.377 54.840 0.063 0.000 0.972 556 L CB -1.726 40.400 42.059 0.111 0.000 2.005 556 L HN 2.305 nan 8.230 nan 0.000 0.935 557 G N -2.947 105.932 108.800 0.131 0.000 2.179 557 G HA2 -0.069 3.891 3.960 0.000 0.000 0.220 557 G HA3 -0.069 3.891 3.960 0.000 0.000 0.220 557 G C 0.916 175.899 174.900 0.139 0.000 0.990 557 G CA 0.725 45.871 45.100 0.078 0.000 0.646 557 G HN 1.190 nan 8.290 nan 0.000 0.517 558 A N -0.092 122.856 122.820 0.213 0.000 2.021 558 A HA 0.491 4.811 4.320 0.000 0.000 0.216 558 A C 2.481 180.209 177.584 0.241 0.000 1.163 558 A CA 2.039 54.184 52.037 0.180 0.000 0.676 558 A CB -0.218 18.802 19.000 0.033 0.000 0.818 558 A HN 1.033 nan 8.150 nan 0.000 0.453 559 V N 0.180 120.193 119.914 0.166 0.000 2.324 559 V HA -0.241 3.879 4.120 0.000 0.000 0.250 559 V C 2.770 178.925 176.094 0.101 0.000 1.060 559 V CA 2.113 64.490 62.300 0.129 0.000 1.042 559 V CB -1.456 30.413 31.823 0.076 0.000 0.650 559 V HN 0.571 nan 8.190 nan 0.000 0.450 560 G N -0.512 108.336 108.800 0.079 0.000 2.414 560 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 560 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 560 G C 1.814 176.750 174.900 0.060 0.000 1.188 560 G CA 0.992 46.109 45.100 0.029 0.000 0.783 560 G HN 0.615 nan 8.290 nan 0.000 0.537 561 A N 0.157 123.061 122.820 0.141 0.000 1.958 561 A HA -0.008 4.312 4.320 0.000 0.000 0.221 561 A C 1.739 179.146 177.584 -0.295 0.000 1.178 561 A CA 1.540 53.555 52.037 -0.036 0.000 0.642 561 A CB -0.470 18.360 19.000 -0.283 0.000 0.816 561 A HN 0.380 nan 8.150 nan 0.000 0.453 562 F N -0.494 119.542 119.950 0.145 0.000 2.698 562 F HA 0.185 4.712 4.527 -0.000 0.000 0.304 562 F C 1.612 177.462 175.800 0.084 0.000 1.108 562 F CA 0.041 58.107 58.000 0.110 0.000 1.263 562 F CB 0.197 39.172 39.000 -0.042 0.000 1.013 562 F HN 0.291 nan 8.300 nan 0.000 0.532 563 K N -0.392 120.103 120.400 0.158 0.000 2.144 563 K HA -0.241 4.079 4.320 0.000 0.000 0.209 563 K C 1.092 177.774 176.600 0.136 0.000 1.047 563 K CA 2.085 58.419 56.287 0.078 0.000 0.927 563 K CB -0.385 32.075 32.500 -0.066 0.000 0.716 563 K HN 0.105 nan 8.250 nan 0.000 0.454 564 N N 0.512 119.364 118.700 0.253 0.000 2.467 564 N HA -0.038 4.702 4.740 0.000 0.000 0.184 564 N C 1.390 177.175 175.510 0.457 0.000 1.106 564 N CA 0.384 53.656 53.050 0.370 0.000 0.892 564 N CB -0.001 38.791 38.487 0.509 0.000 0.969 564 N HN 0.142 nan 8.380 nan 0.000 0.454 565 L N 2.001 123.360 121.223 0.226 0.000 2.131 565 L HA -0.145 4.195 4.340 0.000 0.000 0.210 565 L C 2.065 178.971 176.870 0.060 0.000 1.092 565 L CA 1.640 56.431 54.840 -0.083 0.000 0.759 565 L CB -0.604 41.228 42.059 -0.379 0.000 0.903 565 L HN 0.258 nan 8.230 nan 0.000 0.435 566 Q N -1.756 118.071 119.800 0.045 0.000 2.488 566 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 566 Q C 0.879 176.858 176.000 -0.035 0.000 0.967 566 Q CA 0.979 56.779 55.803 -0.005 0.000 0.926 566 Q CB -0.565 28.165 28.738 -0.015 0.000 0.992 566 Q HN 0.510 nan 8.270 nan 0.000 0.506 567 N N -0.248 118.424 118.700 -0.047 0.000 2.521 567 N HA -0.048 4.692 4.740 0.000 0.000 0.188 567 N C -0.095 175.050 175.510 -0.609 0.000 1.146 567 N CA 0.745 53.616 53.050 -0.299 0.000 0.893 567 N CB 0.149 38.416 38.487 -0.367 0.000 0.975 567 N HN 0.470 nan 8.380 nan 0.000 0.451 568 Y N -1.222 119.113 120.300 0.057 0.000 2.610 568 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 568 Y C 0.656 176.537 175.900 -0.031 0.000 1.110 568 Y CA -0.263 57.870 58.100 0.055 0.000 1.238 568 Y CB 1.163 39.730 38.460 0.177 0.000 1.322 568 Y HN -0.202 nan 8.280 nan 0.000 0.547 569 T N -0.018 114.567 114.554 0.051 0.000 2.830 569 T HA 0.384 4.734 4.350 0.000 0.000 0.322 569 T C -1.746 172.920 174.700 -0.057 0.000 1.501 569 T CA -0.636 61.451 62.100 -0.023 0.000 1.036 569 T CB 1.563 70.411 68.868 -0.033 0.000 1.379 569 T HN -0.148 nan 8.240 nan 0.000 0.493 570 Q N 1.438 121.193 119.800 -0.076 0.000 2.495 570 Q HA 0.512 4.852 4.340 0.000 0.000 0.283 570 Q C -0.060 175.880 176.000 -0.099 0.000 1.097 570 Q CA -0.988 54.762 55.803 -0.088 0.000 0.836 570 Q CB 1.770 30.456 28.738 -0.087 0.000 1.426 570 Q HN 0.722 nan 8.270 nan 0.000 0.459 571 M N 0.403 119.932 119.600 -0.119 0.000 2.246 571 M HA 0.165 4.645 4.480 0.000 0.000 0.327 571 M C 0.558 176.791 176.300 -0.112 0.000 1.090 571 M CA 1.033 56.256 55.300 -0.128 0.000 1.087 571 M CB 0.105 32.596 32.600 -0.182 0.000 1.587 571 M HN 0.804 nan 8.290 nan 0.000 0.444 572 G N 0.139 108.873 108.800 -0.109 0.000 2.706 572 G HA2 0.726 4.686 3.960 0.000 0.000 0.307 572 G HA3 0.726 4.686 3.960 0.000 0.000 0.307 572 G C -1.025 173.730 174.900 -0.240 0.000 1.307 572 G CA -0.160 44.852 45.100 -0.148 0.000 0.790 572 G HN 0.924 nan 8.290 nan 0.000 0.503 573 G N -0.364 108.206 108.800 -0.383 0.000 3.391 573 G HA2 0.614 4.574 3.960 0.000 0.000 0.257 573 G HA3 0.614 4.574 3.960 0.000 0.000 0.257 573 G C -0.538 174.026 174.900 -0.560 0.000 3.853 573 G CA 0.923 45.519 45.100 -0.841 0.000 0.453 573 G HN 1.757 nan 8.290 nan 0.000 0.287 574 S N -0.023 115.428 115.700 -0.415 0.000 2.615 574 S HA 0.798 5.268 4.470 0.000 0.000 0.269 574 S C -1.479 173.057 174.600 -0.106 0.000 1.161 574 S CA -1.019 57.037 58.200 -0.239 0.000 0.817 574 S CB 2.165 65.249 63.200 -0.194 0.000 1.131 574 S HN 1.221 nan 8.310 nan 0.000 0.467 575 L N 1.724 122.926 121.223 -0.034 0.000 2.265 575 L HA 0.621 4.961 4.340 0.000 0.000 0.289 575 L C -0.803 175.977 176.870 -0.149 0.000 1.033 575 L CA 0.095 54.907 54.840 -0.047 0.000 0.814 575 L CB 0.780 42.847 42.059 0.012 0.000 1.203 575 L HN 0.678 nan 8.230 nan 0.000 0.423 576 E N 4.632 124.744 120.200 -0.147 0.000 2.175 576 E HA 0.503 4.853 4.350 0.000 0.000 0.278 576 E C -1.105 175.211 176.600 -0.473 0.000 0.969 576 E CA -0.429 55.828 56.400 -0.239 0.000 0.796 576 E CB 2.230 31.947 29.700 0.029 0.000 1.104 576 E HN 0.344 nan 8.360 nan 0.000 0.395 577 V N 3.919 123.244 119.914 -0.983 0.000 2.588 577 V HA 0.512 4.632 4.120 0.000 0.000 0.304 577 V C -0.658 174.785 176.094 -1.085 0.000 1.042 577 V CA -0.755 60.989 62.300 -0.927 0.000 0.877 577 V CB 0.915 31.865 31.823 -1.455 0.000 0.996 577 V HN 0.469 nan 8.190 nan 0.000 0.425 578 F N 1.799 121.556 119.950 -0.322 0.000 2.579 578 F HA 0.880 5.407 4.527 -0.000 0.000 0.324 578 F C 0.433 176.101 175.800 -0.220 0.000 1.058 578 F CA -0.395 57.464 58.000 -0.234 0.000 0.944 578 F CB 2.421 41.303 39.000 -0.197 0.000 1.245 578 F HN 0.622 nan 8.300 nan 0.000 0.477 579 S N 0.268 115.955 115.700 -0.022 0.000 2.661 579 S HA 0.621 5.091 4.470 0.000 0.000 0.268 579 S C -1.687 172.824 174.600 -0.149 0.000 1.162 579 S CA -1.135 56.931 58.200 -0.223 0.000 0.817 579 S CB 0.883 63.812 63.200 -0.453 0.000 1.141 579 S HN 0.595 nan 8.310 nan 0.000 0.477 580 L N 2.155 123.267 121.223 -0.185 0.000 2.360 580 L HA 0.319 4.659 4.340 0.000 0.000 0.276 580 L C -0.198 176.633 176.870 -0.066 0.000 1.121 580 L CA 0.112 54.880 54.840 -0.120 0.000 0.845 580 L CB -0.116 41.869 42.059 -0.123 0.000 1.143 580 L HN 0.870 nan 8.230 nan 0.000 0.452 581 D N 2.573 122.964 120.400 -0.016 0.000 2.837 581 D HA -0.187 4.453 4.640 0.000 0.000 0.230 581 D C 1.044 177.367 176.300 0.038 0.000 1.152 581 D CA 1.029 55.042 54.000 0.021 0.000 0.736 581 D CB -1.290 39.516 40.800 0.010 0.000 1.084 581 D HN 1.083 nan 8.370 nan 0.000 0.429 582 G N 0.549 109.375 108.800 0.044 0.000 2.416 582 G HA2 -0.407 3.553 3.960 0.000 0.000 0.301 582 G HA3 -0.407 3.553 3.960 0.000 0.000 0.301 582 G C 0.366 175.316 174.900 0.083 0.000 0.985 582 G CA 1.093 46.236 45.100 0.071 0.000 0.934 582 G HN 0.581 nan 8.290 nan 0.000 0.513 583 K N 0.236 120.651 120.400 0.025 0.000 2.511 583 K HA 0.311 4.631 4.320 0.000 0.000 0.280 583 K C 0.728 177.424 176.600 0.160 0.000 1.008 583 K CA 0.863 57.173 56.287 0.038 0.000 1.050 583 K CB 0.076 32.545 32.500 -0.052 0.000 0.889 583 K HN 0.886 nan 8.250 nan 0.000 0.484 584 N N 1.895 120.714 118.700 0.199 0.000 3.185 584 N HA 0.295 5.035 4.740 0.000 0.000 0.238 584 N C -2.702 172.854 175.510 0.077 0.000 1.451 584 N CA -1.286 51.939 53.050 0.291 0.000 0.888 584 N CB 1.442 40.155 38.487 0.377 0.000 1.413 584 N HN 0.091 nan 8.380 nan 0.000 0.511 585 P HA -0.098 nan 4.420 nan 0.000 0.219 585 P C 0.102 177.148 177.300 -0.422 0.000 1.146 585 P CA 1.334 64.243 63.100 -0.319 0.000 0.808 585 P CB -0.158 31.211 31.700 -0.552 0.000 0.779 586 Y N -0.589 119.718 120.300 0.012 0.000 2.529 586 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 586 Y C 1.782 177.703 175.900 0.036 0.000 1.177 586 Y CA 0.038 58.148 58.100 0.016 0.000 1.305 586 Y CB -1.245 37.223 38.460 0.012 0.000 1.047 586 Y HN -0.027 nan 8.280 nan 0.000 0.522 587 D N 0.407 120.872 120.400 0.109 0.000 2.203 587 D HA -0.185 4.455 4.640 0.000 0.000 0.199 587 D C 0.434 176.772 176.300 0.063 0.000 0.997 587 D CA 1.468 55.519 54.000 0.085 0.000 0.863 587 D CB -0.160 40.675 40.800 0.058 0.000 0.928 587 D HN 0.384 nan 8.370 nan 0.000 0.458 588 D N 0.332 120.756 120.400 0.041 0.000 2.380 588 D HA 0.032 4.672 4.640 0.000 0.000 0.230 588 D C 1.561 177.908 176.300 0.080 0.000 1.154 588 D CA -0.455 53.567 54.000 0.036 0.000 0.859 588 D CB 1.287 42.088 40.800 0.002 0.000 1.045 588 D HN -0.091 nan 8.370 nan 0.000 0.495 589 V N 2.295 122.260 119.914 0.085 0.000 2.688 589 V HA -0.157 3.963 4.120 0.000 0.000 0.256 589 V C 1.377 177.537 176.094 0.109 0.000 1.084 589 V CA 1.224 63.589 62.300 0.108 0.000 1.103 589 V CB -0.602 31.262 31.823 0.070 0.000 0.688 589 V HN 0.459 nan 8.190 nan 0.000 0.480 590 N N 0.821 119.567 118.700 0.076 0.000 2.494 590 N HA 0.061 4.801 4.740 0.000 0.000 0.182 590 N C 0.601 176.154 175.510 0.071 0.000 1.076 590 N CA 0.654 53.738 53.050 0.056 0.000 0.908 590 N CB 0.110 38.612 38.487 0.025 0.000 0.967 590 N HN 0.484 nan 8.380 nan 0.000 0.449 591 V N 0.901 120.881 119.914 0.110 0.000 2.479 591 V HA 0.259 4.379 4.120 0.000 0.000 0.281 591 V C 1.403 177.653 176.094 0.260 0.000 1.031 591 V CA 0.324 62.689 62.300 0.108 0.000 1.038 591 V CB 0.352 32.146 31.823 -0.047 0.000 0.981 591 V HN 0.511 nan 8.190 nan 0.000 0.478 592 G N 3.443 112.328 108.800 0.142 0.000 2.143 592 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 592 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 592 G C 0.037 174.973 174.900 0.059 0.000 0.981 592 G CA -0.147 45.019 45.100 0.111 0.000 0.665 592 G HN 0.615 nan 8.290 nan 0.000 0.528 593 E N -0.923 119.309 120.200 0.053 0.000 2.283 593 E HA 0.391 4.741 4.350 0.000 0.000 0.278 593 E C 0.941 177.580 176.600 0.065 0.000 1.027 593 E CA -0.884 55.550 56.400 0.057 0.000 0.843 593 E CB 0.864 30.593 29.700 0.048 0.000 1.062 593 E HN 0.224 nan 8.360 nan 0.000 0.401 594 Y N 3.189 123.479 120.300 -0.017 0.000 2.081 594 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 594 Y C 0.803 176.695 175.900 -0.013 0.000 1.163 594 Y CA 1.856 59.946 58.100 -0.018 0.000 1.135 594 Y CB 0.366 38.816 38.460 -0.016 0.000 0.970 594 Y HN 0.504 nan 8.280 nan 0.000 0.498 595 E N 0.000 120.219 120.200 0.032 0.000 2.725 595 E HA 0.000 4.350 4.350 0.000 0.000 0.291 595 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 595 E CB 0.000 29.736 29.700 0.060 0.000 0.812 595 E HN 0.000 nan 8.360 nan 0.000 0.440