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 1jed_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAEK VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRESNPPR PKQGFSIVLG DATA SEQUENCE NSLTVSREQL SIALLSTFLQ FGGGRYYKIF EHNNKTELLS LIQDFIGSGS DATA SEQUENCE GLIIPNQWED DKDSVVGKQN VYLLDTSSSA DIQLESADEP ISHIVQKVVL DATA SEQUENCE FLEDNGFFVF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.057 0.000 1.155 2 P CA 0.000 63.132 63.100 0.053 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 A N 1.762 124.612 122.820 0.049 0.000 2.445 3 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 3 A C -2.061 175.561 177.584 0.063 0.000 1.075 3 A CA -0.670 51.394 52.037 0.044 0.000 0.777 3 A CB -0.760 18.259 19.000 0.031 0.000 1.013 3 A HN 0.410 nan 8.150 nan 0.000 0.493 4 P HA 0.010 nan 4.420 nan 0.000 0.269 4 P C -0.425 176.956 177.300 0.135 0.000 1.215 4 P CA 0.080 63.233 63.100 0.087 0.000 0.780 4 P CB 0.246 31.975 31.700 0.049 0.000 0.898 5 H N 0.928 120.041 119.070 0.071 0.000 3.125 5 H HA 0.196 4.752 4.556 -0.000 0.000 0.310 5 H C 1.754 177.125 175.328 0.073 0.000 0.980 5 H CA 2.426 58.529 56.048 0.092 0.000 1.422 5 H CB -0.570 29.293 29.762 0.169 0.000 1.432 5 H HN 0.803 nan 8.280 nan 0.000 0.577 6 G N 2.416 111.106 108.800 -0.183 0.000 2.199 6 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 6 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 6 G C 1.292 176.158 174.900 -0.058 0.000 0.982 6 G CA 0.829 45.852 45.100 -0.127 0.000 0.632 6 G HN 1.751 nan 8.290 nan 0.000 0.529 7 G N -0.944 107.843 108.800 -0.023 0.000 2.241 7 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 7 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 7 G C 0.284 175.183 174.900 -0.003 0.000 0.998 7 G CA 0.616 45.711 45.100 -0.009 0.000 0.621 7 G HN 1.466 nan 8.290 nan 0.000 0.519 8 I N 1.107 121.675 120.570 -0.003 0.000 2.418 8 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 8 I C -0.111 176.003 176.117 -0.005 0.000 1.008 8 I CA -1.107 60.188 61.300 -0.008 0.000 1.104 8 I CB 1.872 39.862 38.000 -0.017 0.000 1.264 8 I HN 0.076 nan 8.210 nan 0.000 0.438 9 L N 7.079 128.293 121.223 -0.015 0.000 2.433 9 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 9 L C 0.531 177.378 176.870 -0.037 0.000 1.128 9 L CA 0.431 55.254 54.840 -0.029 0.000 0.875 9 L CB 0.177 42.204 42.059 -0.054 0.000 1.171 9 L HN 0.507 nan 8.230 nan 0.000 0.463 10 Q N 3.305 123.086 119.800 -0.033 0.000 3.170 10 Q HA 0.064 4.404 4.340 -0.000 0.000 0.346 10 Q C -0.549 175.416 176.000 -0.059 0.000 1.333 10 Q CA -0.048 55.731 55.803 -0.040 0.000 0.958 10 Q CB -0.409 28.311 28.738 -0.030 0.000 1.600 10 Q HN 0.566 nan 8.270 nan 0.000 0.482 11 D N 1.271 121.630 120.400 -0.068 0.000 2.416 11 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 11 D C 0.822 177.083 176.300 -0.065 0.000 1.250 11 D CA -0.029 53.923 54.000 -0.080 0.000 0.967 11 D CB 0.279 41.028 40.800 -0.086 0.000 1.059 11 D HN 0.297 nan 8.370 nan 0.000 0.512 12 L N 3.604 124.788 121.223 -0.065 0.000 2.376 12 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 12 L C 2.035 178.873 176.870 -0.053 0.000 1.133 12 L CA 0.076 54.883 54.840 -0.055 0.000 0.816 12 L CB -0.127 41.899 42.059 -0.055 0.000 0.933 12 L HN 0.475 nan 8.230 nan 0.000 0.449 13 I N 0.636 121.170 120.570 -0.060 0.000 2.202 13 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 13 I C 2.832 178.919 176.117 -0.050 0.000 1.091 13 I CA 1.585 62.851 61.300 -0.056 0.000 1.368 13 I CB -1.125 36.838 38.000 -0.062 0.000 1.058 13 I HN 0.188 nan 8.210 nan 0.000 0.410 14 A N 0.721 123.510 122.820 -0.052 0.000 1.873 14 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 14 A C 2.542 180.102 177.584 -0.040 0.000 1.186 14 A CA 1.502 53.511 52.037 -0.046 0.000 0.616 14 A CB -0.670 18.300 19.000 -0.051 0.000 0.823 14 A HN 0.314 nan 8.150 nan 0.000 0.442 15 R N -0.193 120.283 120.500 -0.040 0.000 2.083 15 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 15 R C 0.148 176.430 176.300 -0.030 0.000 1.137 15 R CA 1.916 57.995 56.100 -0.034 0.000 0.951 15 R CB -0.293 29.986 30.300 -0.035 0.000 0.851 15 R HN 0.374 nan 8.270 nan 0.000 0.434 16 D N 0.038 120.419 120.400 -0.032 0.000 2.370 16 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 16 D C 1.029 177.313 176.300 -0.028 0.000 1.143 16 D CA 0.429 54.412 54.000 -0.028 0.000 0.834 16 D CB 0.683 41.466 40.800 -0.028 0.000 0.944 16 D HN 0.316 nan 8.370 nan 0.000 0.504 17 A N 0.478 123.281 122.820 -0.029 0.000 1.873 17 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 17 A C 1.896 179.466 177.584 -0.022 0.000 1.193 17 A CA 1.002 53.023 52.037 -0.027 0.000 0.629 17 A CB -0.626 18.358 19.000 -0.027 0.000 0.826 17 A HN 0.347 nan 8.150 nan 0.000 0.447 18 L N -1.341 119.870 121.223 -0.019 0.000 2.650 18 L HA 0.021 4.360 4.340 -0.000 0.000 0.235 18 L C 1.564 178.425 176.870 -0.014 0.000 1.149 18 L CA 0.533 55.364 54.840 -0.016 0.000 0.887 18 L CB -0.209 41.842 42.059 -0.014 0.000 1.021 18 L HN 0.374 nan 8.230 nan 0.000 0.441 19 K N -0.418 119.973 120.400 -0.016 0.000 2.380 19 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 19 K C 1.656 178.247 176.600 -0.015 0.000 1.070 19 K CA -0.202 56.077 56.287 -0.013 0.000 1.040 19 K CB 0.544 33.036 32.500 -0.013 0.000 0.903 19 K HN 0.067 nan 8.250 nan 0.000 0.549 20 K N 2.201 122.589 120.400 -0.020 0.000 2.015 20 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 20 K C 1.439 178.028 176.600 -0.019 0.000 1.052 20 K CA 2.084 58.356 56.287 -0.024 0.000 0.937 20 K CB -0.101 32.383 32.500 -0.027 0.000 0.719 20 K HN 0.173 nan 8.250 nan 0.000 0.446 21 N N -0.262 118.430 118.700 -0.013 0.000 2.149 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 21 N C 1.582 177.090 175.510 -0.003 0.000 1.019 21 N CA 1.507 54.552 53.050 -0.008 0.000 0.857 21 N CB -0.014 38.470 38.487 -0.005 0.000 0.997 21 N HN 0.272 nan 8.380 nan 0.000 0.426 22 E N 0.944 121.142 120.200 -0.003 0.000 2.046 22 E HA -0.062 4.287 4.350 -0.000 0.000 0.190 22 E C 1.984 178.587 176.600 0.004 0.000 0.982 22 E CA 0.650 57.051 56.400 0.002 0.000 0.800 22 E CB -0.221 29.480 29.700 0.001 0.000 0.756 22 E HN 0.288 nan 8.360 nan 0.000 0.449 23 L N 0.297 121.518 121.223 -0.003 0.000 2.046 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 23 L C 2.416 179.281 176.870 -0.008 0.000 1.077 23 L CA 0.836 55.673 54.840 -0.005 0.000 0.747 23 L CB -0.381 41.668 42.059 -0.017 0.000 0.896 23 L HN 0.169 nan 8.230 nan 0.000 0.432 24 L N -0.829 120.384 121.223 -0.015 0.000 1.989 24 L HA -0.297 4.043 4.340 -0.000 0.000 0.211 24 L C 2.914 179.795 176.870 0.017 0.000 1.071 24 L CA 1.748 56.578 54.840 -0.015 0.000 0.749 24 L CB -0.335 41.715 42.059 -0.015 0.000 0.890 24 L HN 0.311 nan 8.230 nan 0.000 0.431 25 S N -0.637 115.076 115.700 0.021 0.000 2.359 25 S HA -0.307 4.163 4.470 -0.000 0.000 0.224 25 S C 1.927 176.556 174.600 0.048 0.000 1.035 25 S CA 1.998 60.219 58.200 0.034 0.000 1.018 25 S CB -0.255 62.960 63.200 0.024 0.000 0.876 25 S HN 0.500 nan 8.310 nan 0.000 0.448 26 E N 0.374 120.600 120.200 0.043 0.000 2.051 26 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 26 E C 2.158 178.812 176.600 0.090 0.000 0.991 26 E CA 1.092 57.525 56.400 0.056 0.000 0.799 26 E CB -0.494 29.232 29.700 0.044 0.000 0.748 26 E HN 0.626 nan 8.360 nan 0.000 0.449 27 A N 0.557 123.429 122.820 0.086 0.000 2.024 27 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 27 A C 1.832 179.592 177.584 0.294 0.000 1.164 27 A CA 1.507 53.633 52.037 0.149 0.000 0.643 27 A CB -0.293 18.693 19.000 -0.023 0.000 0.806 27 A HN 0.365 nan 8.150 nan 0.000 0.451 28 Q N 0.306 120.225 119.800 0.199 0.000 2.220 28 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 28 Q C 0.134 176.202 176.000 0.113 0.000 0.865 28 Q CA 0.145 56.067 55.803 0.198 0.000 0.960 28 Q CB 0.306 29.138 28.738 0.157 0.000 1.097 28 Q HN 0.720 nan 8.270 nan 0.000 0.493 29 S N -0.238 115.522 115.700 0.100 0.000 2.592 29 S HA 0.100 4.570 4.470 -0.000 0.000 0.271 29 S C 1.120 175.752 174.600 0.054 0.000 1.326 29 S CA -0.311 57.928 58.200 0.065 0.000 1.024 29 S CB 1.512 64.747 63.200 0.059 0.000 0.921 29 S HN 0.243 nan 8.310 nan 0.000 0.527 30 S N -0.032 115.689 115.700 0.035 0.000 2.660 30 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 30 S C 0.204 174.819 174.600 0.025 0.000 0.966 30 S CA 0.223 58.436 58.200 0.022 0.000 0.940 30 S CB -0.328 62.880 63.200 0.014 0.000 0.773 30 S HN 0.753 nan 8.310 nan 0.000 0.535 31 D N 0.428 120.850 120.400 0.036 0.000 2.479 31 D HA 0.315 4.955 4.640 -0.000 0.000 0.221 31 D C 0.394 176.724 176.300 0.050 0.000 1.104 31 D CA -0.211 53.811 54.000 0.036 0.000 0.849 31 D CB 0.403 41.221 40.800 0.030 0.000 1.072 31 D HN 0.445 nan 8.370 nan 0.000 0.502 32 I N 1.705 122.317 120.570 0.070 0.000 2.634 32 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 32 I C -0.298 175.891 176.117 0.120 0.000 1.124 32 I CA -0.557 60.800 61.300 0.096 0.000 1.417 32 I CB 0.874 38.947 38.000 0.121 0.000 1.396 32 I HN -0.253 nan 8.210 nan 0.000 0.571 33 L N 8.034 129.342 121.223 0.143 0.000 2.416 33 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 33 L C -0.678 176.372 176.870 0.300 0.000 1.161 33 L CA 0.428 55.397 54.840 0.215 0.000 0.845 33 L CB 0.992 43.164 42.059 0.189 0.000 1.119 33 L HN 0.351 nan 8.230 nan 0.000 0.464 34 V N 5.154 125.255 119.914 0.312 0.000 2.588 34 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 34 V C -1.004 175.178 176.094 0.148 0.000 1.042 34 V CA -0.769 61.674 62.300 0.239 0.000 0.877 34 V CB 1.894 33.729 31.823 0.021 0.000 0.996 34 V HN 0.831 nan 8.190 nan 0.000 0.425 35 W N 4.947 126.195 121.300 -0.086 0.000 2.619 35 W HA 0.478 5.138 4.660 -0.000 0.000 0.327 35 W C -0.918 175.532 176.519 -0.115 0.000 1.027 35 W CA -0.780 56.352 57.345 -0.355 0.000 1.233 35 W CB 1.876 30.980 29.460 -0.595 0.000 1.370 35 W HN 0.687 nan 8.180 nan 0.000 0.453 36 N N 5.268 123.517 118.700 -0.752 0.000 2.406 36 N HA 0.232 4.972 4.740 -0.000 0.000 0.251 36 N C -0.121 175.031 175.510 -0.597 0.000 1.069 36 N CA -0.086 52.687 53.050 -0.462 0.000 0.947 36 N CB 0.630 38.880 38.487 -0.394 0.000 1.111 36 N HN 0.407 nan 8.380 nan 0.000 0.497 37 L N 1.899 123.058 121.223 -0.108 0.000 2.543 37 L HA 0.050 4.390 4.340 -0.000 0.000 0.285 37 L C 1.372 178.272 176.870 0.049 0.000 1.236 37 L CA -0.031 54.878 54.840 0.114 0.000 0.871 37 L CB -0.060 42.103 42.059 0.175 0.000 1.121 37 L HN 0.606 nan 8.230 nan 0.000 0.501 38 T N -0.661 113.990 114.554 0.161 0.000 2.824 38 T HA 0.284 4.634 4.350 -0.000 0.000 0.277 38 T C -1.848 172.941 174.700 0.147 0.000 0.975 38 T CA -1.757 60.420 62.100 0.129 0.000 0.966 38 T CB 1.370 70.360 68.868 0.204 0.000 1.054 38 T HN 0.324 nan 8.240 nan 0.000 0.533 39 P HA -0.086 nan 4.420 nan 0.000 0.214 39 P C 1.699 179.099 177.300 0.167 0.000 1.163 39 P CA 1.118 64.308 63.100 0.149 0.000 0.889 39 P CB 0.035 31.826 31.700 0.152 0.000 0.790 40 R N -0.275 120.342 120.500 0.195 0.000 2.115 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 40 R C 2.257 178.672 176.300 0.190 0.000 1.111 40 R CA 1.350 57.544 56.100 0.157 0.000 0.976 40 R CB -0.337 29.999 30.300 0.060 0.000 0.870 40 R HN 0.241 nan 8.270 nan 0.000 0.445 41 Q N -0.009 119.919 119.800 0.213 0.000 2.167 41 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 41 Q C 2.059 178.212 176.000 0.255 0.000 0.970 41 Q CA 1.096 57.050 55.803 0.251 0.000 0.855 41 Q CB 0.076 28.948 28.738 0.222 0.000 0.911 41 Q HN 0.378 nan 8.270 nan 0.000 0.438 42 L N -0.625 120.708 121.223 0.185 0.000 2.217 42 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 42 L C 2.183 179.122 176.870 0.115 0.000 1.107 42 L CA 0.404 55.323 54.840 0.133 0.000 0.783 42 L CB -0.078 42.037 42.059 0.094 0.000 0.919 42 L HN 0.382 nan 8.230 nan 0.000 0.442 43 C N -0.431 118.952 119.300 0.138 0.000 2.466 43 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 43 C C 2.344 177.392 174.990 0.095 0.000 1.288 43 C CA 0.417 59.502 59.018 0.111 0.000 1.722 43 C CB -0.521 27.295 27.740 0.126 0.000 2.017 43 C HN 0.534 nan 8.230 nan 0.000 0.488 44 D N 0.577 121.099 120.400 0.202 0.000 2.103 44 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 44 D C 1.898 178.243 176.300 0.076 0.000 0.978 44 D CA 0.825 54.990 54.000 0.276 0.000 0.829 44 D CB -0.487 40.615 40.800 0.505 0.000 0.981 44 D HN 0.412 nan 8.370 nan 0.000 0.464 45 I N 0.855 121.512 120.570 0.145 0.000 2.454 45 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 45 I C 2.135 178.213 176.117 -0.065 0.000 1.156 45 I CA 1.172 62.496 61.300 0.040 0.000 1.433 45 I CB 0.131 38.253 38.000 0.203 0.000 1.082 45 I HN -0.009 nan 8.210 nan 0.000 0.432 46 E N 0.252 120.413 120.200 -0.064 0.000 2.208 46 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 46 E C 2.112 178.600 176.600 -0.187 0.000 0.988 46 E CA 0.602 56.944 56.400 -0.097 0.000 0.828 46 E CB 0.182 29.853 29.700 -0.048 0.000 0.763 46 E HN 0.391 nan 8.360 nan 0.000 0.478 47 L N 0.837 121.846 121.223 -0.357 0.000 2.240 47 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 47 L C 2.094 178.636 176.870 -0.548 0.000 1.106 47 L CA 0.900 55.361 54.840 -0.632 0.000 0.793 47 L CB -0.393 40.812 42.059 -1.424 0.000 0.927 47 L HN 0.305 nan 8.230 nan 0.000 0.446 48 I N -0.608 119.743 120.570 -0.366 0.000 2.235 48 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 48 I C 2.318 178.358 176.117 -0.129 0.000 1.085 48 I CA 0.833 62.045 61.300 -0.146 0.000 1.378 48 I CB -0.138 37.759 38.000 -0.173 0.000 1.076 48 I HN 0.124 nan 8.210 nan 0.000 0.415 49 L N 1.453 122.595 121.223 -0.135 0.000 2.265 49 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 49 L C 1.661 178.468 176.870 -0.104 0.000 1.117 49 L CA 1.165 55.943 54.840 -0.103 0.000 0.782 49 L CB -0.767 41.240 42.059 -0.087 0.000 0.914 49 L HN 0.510 nan 8.230 nan 0.000 0.441 50 N N -0.622 118.001 118.700 -0.129 0.000 2.230 50 N HA 0.093 4.833 4.740 -0.000 0.000 0.202 50 N C 1.138 176.546 175.510 -0.171 0.000 1.119 50 N CA 0.611 53.577 53.050 -0.141 0.000 0.851 50 N CB 0.649 39.051 38.487 -0.142 0.000 0.990 50 N HN 0.153 nan 8.380 nan 0.000 0.497 51 G N -1.359 107.361 108.800 -0.134 0.000 2.176 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 51 G C 1.005 175.842 174.900 -0.106 0.000 0.979 51 G CA 0.154 45.191 45.100 -0.105 0.000 0.641 51 G HN 0.652 nan 8.290 nan 0.000 0.530 52 G N -0.221 108.479 108.800 -0.167 0.000 2.443 52 G HA2 0.136 4.096 3.960 -0.000 0.000 0.219 52 G HA3 0.136 4.096 3.960 -0.000 0.000 0.219 52 G C 1.047 176.125 174.900 0.297 0.000 1.131 52 G CA 1.265 46.308 45.100 -0.095 0.000 0.775 52 G HN 0.414 nan 8.290 nan 0.000 0.547 53 F N 1.907 121.947 119.950 0.150 0.000 2.668 53 F HA 0.393 4.920 4.527 -0.000 0.000 0.297 53 F C 1.119 177.054 175.800 0.225 0.000 1.124 53 F CA -1.559 56.660 58.000 0.365 0.000 1.353 53 F CB -0.487 38.705 39.000 0.321 0.000 0.992 53 F HN -0.140 nan 8.300 nan 0.000 0.524 54 S N 3.558 119.446 115.700 0.314 0.000 2.558 54 S HA -0.010 4.460 4.470 -0.000 0.000 0.291 54 S C -1.084 173.694 174.600 0.297 0.000 1.306 54 S CA -0.506 57.806 58.200 0.186 0.000 1.056 54 S CB 0.534 63.813 63.200 0.133 0.000 0.836 54 S HN 0.173 nan 8.310 nan 0.000 0.504 55 P HA 0.061 nan 4.420 nan 0.000 0.245 55 P C -0.126 177.116 177.300 -0.096 0.000 1.212 55 P CA 0.069 63.166 63.100 -0.005 0.000 0.774 55 P CB 0.048 31.728 31.700 -0.034 0.000 0.999 56 L N 1.446 122.548 121.223 -0.202 0.000 2.543 56 L HA 0.003 4.343 4.340 -0.000 0.000 0.285 56 L C 1.605 178.410 176.870 -0.108 0.000 1.236 56 L CA 1.642 56.349 54.840 -0.223 0.000 0.871 56 L CB -0.426 41.447 42.059 -0.310 0.000 1.121 56 L HN 0.072 nan 8.230 nan 0.000 0.501 57 T N -1.535 112.949 114.554 -0.117 0.000 3.399 57 T HA 0.650 5.000 4.350 -0.000 0.000 0.305 57 T C 0.211 174.848 174.700 -0.105 0.000 0.983 57 T CA 0.076 62.121 62.100 -0.091 0.000 0.967 57 T CB -0.062 68.767 68.868 -0.066 0.000 1.186 57 T HN 0.903 nan 8.240 nan 0.000 0.504 58 G N 0.619 109.325 108.800 -0.158 0.000 2.340 58 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 58 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 58 G C -1.911 172.833 174.900 -0.260 0.000 1.291 58 G CA -1.017 43.980 45.100 -0.171 0.000 0.841 58 G HN 0.140 nan 8.290 nan 0.000 0.500 59 F N 0.767 120.727 119.950 0.017 0.000 2.384 59 F HA 0.521 5.048 4.527 -0.000 0.000 0.338 59 F C 1.255 177.060 175.800 0.009 0.000 1.103 59 F CA -0.618 57.386 58.000 0.007 0.000 1.157 59 F CB 1.183 40.172 39.000 -0.018 0.000 1.167 59 F HN 0.151 nan 8.300 nan 0.000 0.529 60 L N 3.689 125.015 121.223 0.171 0.000 2.525 60 L HA 0.010 4.350 4.340 -0.000 0.000 0.278 60 L C 0.582 177.605 176.870 0.256 0.000 1.218 60 L CA 0.023 54.951 54.840 0.146 0.000 0.878 60 L CB -0.171 41.978 42.059 0.150 0.000 1.127 60 L HN 0.754 nan 8.230 nan 0.000 0.492 61 N N 1.736 120.547 118.700 0.185 0.000 2.413 61 N HA 0.063 4.803 4.740 -0.000 0.000 0.266 61 N C 0.511 176.005 175.510 -0.027 0.000 1.238 61 N CA -0.891 52.273 53.050 0.189 0.000 0.972 61 N CB 1.227 39.760 38.487 0.077 0.000 1.210 61 N HN 0.638 nan 8.380 nan 0.000 0.547 62 E N 0.241 120.097 120.200 -0.574 0.000 2.130 62 E HA -0.322 4.027 4.350 -0.000 0.000 0.196 62 E C 1.551 177.996 176.600 -0.259 0.000 0.998 62 E CA 1.345 57.189 56.400 -0.926 0.000 0.806 62 E CB -0.133 28.950 29.700 -1.027 0.000 0.738 62 E HN 0.692 nan 8.360 nan 0.000 0.459 63 N N -0.169 118.435 118.700 -0.160 0.000 2.058 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 63 N C 1.551 177.030 175.510 -0.052 0.000 1.037 63 N CA 1.441 54.438 53.050 -0.087 0.000 0.848 63 N CB 0.021 38.469 38.487 -0.065 0.000 1.021 63 N HN 0.120 nan 8.380 nan 0.000 0.422 64 D N -0.244 120.142 120.400 -0.024 0.000 2.097 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 64 D C 1.717 178.037 176.300 0.033 0.000 0.984 64 D CA 0.760 54.751 54.000 -0.014 0.000 0.826 64 D CB -0.497 40.287 40.800 -0.028 0.000 0.973 64 D HN 0.388 nan 8.370 nan 0.000 0.460 65 Y N 1.690 121.977 120.300 -0.021 0.000 2.081 65 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 65 Y C 2.531 178.440 175.900 0.016 0.000 1.163 65 Y CA 2.136 60.266 58.100 0.049 0.000 1.135 65 Y CB -0.781 37.798 38.460 0.199 0.000 0.970 65 Y HN -0.110 nan 8.280 nan 0.000 0.498 66 S N -1.068 114.493 115.700 -0.231 0.000 2.370 66 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 66 S C 2.414 176.867 174.600 -0.245 0.000 1.033 66 S CA 1.798 59.799 58.200 -0.331 0.000 1.011 66 S CB -1.022 62.090 63.200 -0.148 0.000 0.852 66 S HN 0.633 nan 8.310 nan 0.000 0.457 67 S N -0.157 115.456 115.700 -0.144 0.000 2.368 67 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 67 S C 1.824 176.366 174.600 -0.097 0.000 1.029 67 S CA 1.357 59.499 58.200 -0.096 0.000 0.988 67 S CB -0.507 62.658 63.200 -0.058 0.000 0.838 67 S HN 0.425 nan 8.310 nan 0.000 0.462 68 V N 1.426 121.283 119.914 -0.095 0.000 2.332 68 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 68 V C 2.391 178.396 176.094 -0.148 0.000 1.055 68 V CA 1.795 64.058 62.300 -0.061 0.000 1.038 68 V CB -0.691 31.144 31.823 0.020 0.000 0.651 68 V HN 0.393 nan 8.190 nan 0.000 0.450 69 V N 0.769 120.519 119.914 -0.273 0.000 2.307 69 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 69 V C 2.596 178.575 176.094 -0.192 0.000 1.045 69 V CA 2.568 64.688 62.300 -0.300 0.000 1.024 69 V CB -0.955 30.589 31.823 -0.465 0.000 0.651 69 V HN 0.816 nan 8.190 nan 0.000 0.449 70 T N -4.106 110.352 114.554 -0.160 0.000 3.037 70 T HA 0.029 4.379 4.350 -0.000 0.000 0.251 70 T C 1.150 175.815 174.700 -0.057 0.000 1.079 70 T CA 0.747 62.788 62.100 -0.097 0.000 1.067 70 T CB 0.106 68.922 68.868 -0.087 0.000 0.948 70 T HN 0.357 nan 8.240 nan 0.000 0.496 71 D N 0.521 120.888 120.400 -0.056 0.000 2.479 71 D HA 0.262 4.902 4.640 -0.000 0.000 0.216 71 D C 0.560 176.859 176.300 -0.002 0.000 1.110 71 D CA 0.214 54.203 54.000 -0.018 0.000 0.841 71 D CB 0.434 41.222 40.800 -0.020 0.000 1.040 71 D HN 0.237 nan 8.370 nan 0.000 0.505 72 S N 0.196 115.880 115.700 -0.026 0.000 3.561 72 S HA -0.231 4.239 4.470 -0.000 0.000 0.318 72 S C 0.341 174.926 174.600 -0.025 0.000 1.181 72 S CA 0.808 58.988 58.200 -0.033 0.000 0.916 72 S CB -0.899 62.306 63.200 0.009 0.000 0.966 72 S HN 0.356 nan 8.310 nan 0.000 0.550 73 R N -0.838 119.668 120.500 0.011 0.000 2.774 73 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 73 R C -0.234 176.092 176.300 0.042 0.000 1.000 73 R CA -0.957 55.167 56.100 0.041 0.000 0.906 73 R CB 1.102 31.410 30.300 0.013 0.000 1.227 73 R HN 0.109 nan 8.270 nan 0.000 0.468 74 L N 0.991 122.243 121.223 0.048 0.000 2.475 74 L HA 0.206 4.546 4.340 -0.000 0.000 0.253 74 L C 1.686 178.541 176.870 -0.026 0.000 1.198 74 L CA 0.122 54.951 54.840 -0.018 0.000 0.814 74 L CB 0.624 42.644 42.059 -0.065 0.000 1.134 74 L HN 0.891 nan 8.230 nan 0.000 0.478 75 A N 0.905 123.700 122.820 -0.041 0.000 1.948 75 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 75 A C 1.601 179.166 177.584 -0.031 0.000 1.177 75 A CA 1.985 54.000 52.037 -0.037 0.000 0.636 75 A CB -0.698 18.277 19.000 -0.041 0.000 0.815 75 A HN 0.944 nan 8.150 nan 0.000 0.449 76 D N -2.224 118.155 120.400 -0.035 0.000 2.363 76 D HA 0.257 4.897 4.640 -0.000 0.000 0.226 76 D C 1.174 177.460 176.300 -0.024 0.000 1.020 76 D CA 1.151 55.132 54.000 -0.031 0.000 0.892 76 D CB -0.540 40.236 40.800 -0.039 0.000 0.900 76 D HN 0.878 nan 8.370 nan 0.000 0.531 77 G N -0.741 108.049 108.800 -0.016 0.000 2.194 77 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 77 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 77 G C 0.431 175.332 174.900 0.002 0.000 0.987 77 G CA 0.142 45.239 45.100 -0.005 0.000 0.635 77 G HN 0.446 nan 8.290 nan 0.000 0.520 78 T N 2.207 116.762 114.554 0.000 0.000 2.871 78 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 78 T C 0.591 175.367 174.700 0.127 0.000 0.998 78 T CA 0.175 62.288 62.100 0.022 0.000 1.162 78 T CB 1.313 70.183 68.868 0.004 0.000 0.947 78 T HN 0.739 nan 8.240 nan 0.000 0.536 79 L N 5.639 126.952 121.223 0.151 0.000 2.615 79 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 79 L C -0.688 176.340 176.870 0.263 0.000 1.183 79 L CA 0.390 55.287 54.840 0.095 0.000 0.933 79 L CB -0.396 41.649 42.059 -0.024 0.000 1.199 79 L HN 0.727 nan 8.230 nan 0.000 0.487 80 W N 5.889 127.133 121.300 -0.094 0.000 3.268 80 W HA 0.144 4.804 4.660 -0.000 0.000 0.330 80 W C 0.220 176.636 176.519 -0.173 0.000 1.074 80 W CA 0.099 57.383 57.345 -0.103 0.000 1.263 80 W CB 1.770 31.197 29.460 -0.055 0.000 1.250 80 W HN 0.720 nan 8.180 nan 0.000 0.425 81 T N 1.132 115.427 114.554 -0.431 0.000 3.044 81 T HA 0.189 4.538 4.350 -0.000 0.000 0.255 81 T C 0.713 175.161 174.700 -0.419 0.000 1.073 81 T CA 0.540 62.440 62.100 -0.334 0.000 1.125 81 T CB 0.627 69.339 68.868 -0.260 0.000 0.908 81 T HN 0.132 nan 8.240 nan 0.000 0.480 82 I N 4.092 124.194 120.570 -0.780 0.000 2.339 82 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 82 I C -2.564 173.343 176.117 -0.349 0.000 0.994 82 I CA -3.520 57.330 61.300 -0.750 0.000 1.191 82 I CB 1.344 38.401 38.000 -1.572 0.000 1.343 82 I HN 0.042 nan 8.210 nan 0.000 0.458 83 P HA 0.252 nan 4.420 nan 0.000 0.282 83 P C -0.799 176.535 177.300 0.058 0.000 1.262 83 P CA -0.246 62.911 63.100 0.096 0.000 0.773 83 P CB 1.237 33.083 31.700 0.243 0.000 0.879 84 I N 4.375 125.009 120.570 0.106 0.000 2.359 84 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 84 I C 0.933 177.161 176.117 0.186 0.000 1.018 84 I CA -0.207 61.182 61.300 0.148 0.000 1.173 84 I CB 0.775 38.889 38.000 0.190 0.000 1.326 84 I HN 0.376 nan 8.210 nan 0.000 0.462 85 T N 3.443 118.034 114.554 0.063 0.000 2.906 85 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 85 T C -0.665 173.838 174.700 -0.328 0.000 1.075 85 T CA -0.820 61.191 62.100 -0.149 0.000 1.005 85 T CB 2.373 70.712 68.868 -0.881 0.000 1.136 85 T HN 0.225 nan 8.240 nan 0.000 0.498 86 L N 3.473 124.330 121.223 -0.610 0.000 2.288 86 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 86 L C -0.566 175.969 176.870 -0.559 0.000 1.072 86 L CA -0.436 53.864 54.840 -0.898 0.000 0.862 86 L CB -0.057 41.265 42.059 -1.228 0.000 1.245 86 L HN 0.762 nan 8.230 nan 0.000 0.432 87 D N 5.109 125.276 120.400 -0.389 0.000 2.295 87 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 87 D C 0.015 176.188 176.300 -0.212 0.000 1.154 87 D CA -0.327 53.597 54.000 -0.126 0.000 0.857 87 D CB 1.663 42.506 40.800 0.071 0.000 1.117 87 D HN 0.293 nan 8.370 nan 0.000 0.468 88 V N -0.685 119.093 119.914 -0.226 0.000 3.155 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.313 88 V C -0.415 175.745 176.094 0.109 0.000 1.162 88 V CA -1.119 60.977 62.300 -0.340 0.000 1.048 88 V CB 1.808 33.267 31.823 -0.608 0.000 1.092 88 V HN 0.619 nan 8.190 nan 0.000 0.447 89 D N -0.597 119.952 120.400 0.249 0.000 2.388 89 D HA 0.205 4.845 4.640 -0.000 0.000 0.254 89 D C 0.841 177.233 176.300 0.153 0.000 1.111 89 D CA -0.054 54.116 54.000 0.284 0.000 0.993 89 D CB 1.444 42.406 40.800 0.269 0.000 1.118 89 D HN 0.862 nan 8.370 nan 0.000 0.502 90 E N 0.348 120.597 120.200 0.081 0.000 2.097 90 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 90 E C 1.885 178.361 176.600 -0.207 0.000 1.000 90 E CA 1.712 57.892 56.400 -0.367 0.000 0.804 90 E CB -0.292 29.342 29.700 -0.110 0.000 0.740 90 E HN 0.543 nan 8.360 nan 0.000 0.454 91 A N 0.721 123.534 122.820 -0.012 0.000 1.849 91 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 91 A C 2.111 179.729 177.584 0.055 0.000 1.202 91 A CA 1.773 53.829 52.037 0.032 0.000 0.629 91 A CB -1.257 17.803 19.000 0.101 0.000 0.834 91 A HN 0.535 nan 8.150 nan 0.000 0.447 92 F N 0.845 120.809 119.950 0.023 0.000 2.095 92 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 92 F C 2.633 178.392 175.800 -0.068 0.000 1.104 92 F CA 1.175 59.203 58.000 0.047 0.000 1.232 92 F CB -0.724 38.399 39.000 0.204 0.000 0.987 92 F HN 0.271 nan 8.300 nan 0.000 0.475 93 A N 0.301 123.016 122.820 -0.174 0.000 1.927 93 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 93 A C 2.007 179.379 177.584 -0.353 0.000 1.185 93 A CA 2.300 54.137 52.037 -0.334 0.000 0.639 93 A CB -1.425 17.290 19.000 -0.474 0.000 0.820 93 A HN 0.655 nan 8.150 nan 0.000 0.451 94 N N -0.645 117.871 118.700 -0.308 0.000 2.519 94 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 94 N C 1.364 176.751 175.510 -0.205 0.000 1.062 94 N CA 0.945 53.857 53.050 -0.229 0.000 0.910 94 N CB -0.084 38.299 38.487 -0.173 0.000 0.958 94 N HN 0.694 nan 8.380 nan 0.000 0.445 95 Q N -0.029 119.603 119.800 -0.281 0.000 2.282 95 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 95 Q C -0.063 175.766 176.000 -0.286 0.000 0.878 95 Q CA 0.125 55.776 55.803 -0.254 0.000 0.944 95 Q CB 0.963 29.542 28.738 -0.264 0.000 1.100 95 Q HN 0.352 nan 8.270 nan 0.000 0.509 96 I N 1.410 121.780 120.570 -0.333 0.000 2.440 96 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 96 I C -0.154 175.875 176.117 -0.148 0.000 0.995 96 I CA -0.446 60.695 61.300 -0.265 0.000 1.306 96 I CB 1.171 38.990 38.000 -0.303 0.000 1.407 96 I HN -0.111 nan 8.210 nan 0.000 0.501 97 K N 7.852 128.194 120.400 -0.098 0.000 2.502 97 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 97 K C -2.790 173.791 176.600 -0.031 0.000 0.938 97 K CA -1.723 54.531 56.287 -0.056 0.000 0.819 97 K CB 2.580 35.052 32.500 -0.047 0.000 1.333 97 K HN 0.152 nan 8.250 nan 0.000 0.434 98 P HA 0.056 nan 4.420 nan 0.000 0.270 98 P C -0.755 176.545 177.300 0.001 0.000 1.223 98 P CA 0.528 63.630 63.100 0.002 0.000 0.785 98 P CB 0.437 32.143 31.700 0.010 0.000 0.923 99 D N -2.622 117.784 120.400 0.009 0.000 2.439 99 D HA -0.111 4.529 4.640 -0.000 0.000 0.172 99 D C -0.078 176.229 176.300 0.011 0.000 1.026 99 D CA 1.426 55.431 54.000 0.010 0.000 1.043 99 D CB -1.980 38.823 40.800 0.005 0.000 1.098 99 D HN 0.369 nan 8.370 nan 0.000 0.467 100 T N 1.175 115.732 114.554 0.005 0.000 2.932 100 T HA 0.278 4.628 4.350 -0.000 0.000 0.312 100 T C 0.680 175.398 174.700 0.029 0.000 1.071 100 T CA 0.217 62.321 62.100 0.007 0.000 1.128 100 T CB 0.848 69.705 68.868 -0.019 0.000 0.984 100 T HN 0.046 nan 8.240 nan 0.000 0.549 101 R N 1.990 122.516 120.500 0.044 0.000 2.393 101 R HA 0.543 4.883 4.340 -0.000 0.000 0.315 101 R C -0.598 175.764 176.300 0.103 0.000 0.952 101 R CA -0.526 55.614 56.100 0.068 0.000 0.842 101 R CB 1.177 31.513 30.300 0.060 0.000 1.163 101 R HN 0.544 nan 8.270 nan 0.000 0.450 102 I N 1.830 122.482 120.570 0.138 0.000 2.441 102 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 102 I C 0.074 176.320 176.117 0.216 0.000 0.994 102 I CA -1.003 60.426 61.300 0.215 0.000 1.144 102 I CB 2.088 40.263 38.000 0.292 0.000 1.314 102 I HN 0.562 nan 8.210 nan 0.000 0.445 103 A N 7.515 130.494 122.820 0.264 0.000 2.276 103 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 103 A C -0.481 177.312 177.584 0.349 0.000 1.235 103 A CA -0.412 51.788 52.037 0.271 0.000 0.867 103 A CB 0.222 19.461 19.000 0.399 0.000 1.137 103 A HN 0.701 nan 8.150 nan 0.000 0.527 104 L N 3.268 124.620 121.223 0.215 0.000 2.265 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 104 L C -0.820 176.119 176.870 0.116 0.000 1.033 104 L CA -0.204 54.785 54.840 0.249 0.000 0.814 104 L CB 0.548 42.741 42.059 0.222 0.000 1.203 104 L HN 0.632 nan 8.230 nan 0.000 0.423 105 F N 1.356 121.333 119.950 0.044 0.000 2.518 105 F HA 0.488 5.015 4.527 -0.000 0.000 0.338 105 F C 0.333 176.121 175.800 -0.019 0.000 1.065 105 F CA -0.500 57.500 58.000 0.001 0.000 1.012 105 F CB 1.436 40.419 39.000 -0.029 0.000 1.297 105 F HN 0.370 nan 8.300 nan 0.000 0.489 106 Q N 0.960 120.862 119.800 0.170 0.000 2.310 106 Q HA 0.264 4.604 4.340 -0.000 0.000 0.270 106 Q C -1.277 174.776 176.000 0.088 0.000 1.025 106 Q CA -0.498 55.352 55.803 0.077 0.000 0.772 106 Q CB 1.299 30.046 28.738 0.015 0.000 1.253 106 Q HN 0.760 nan 8.270 nan 0.000 0.450 107 D N 3.142 123.567 120.400 0.041 0.000 3.012 107 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 107 D C -0.659 175.653 176.300 0.020 0.000 1.167 107 D CA 1.620 55.634 54.000 0.024 0.000 0.854 107 D CB -0.668 40.159 40.800 0.046 0.000 1.107 107 D HN 0.957 nan 8.370 nan 0.000 0.421 108 D N -1.201 119.212 120.400 0.020 0.000 2.983 108 D HA -0.250 4.390 4.640 -0.000 0.000 0.225 108 D C 1.026 177.330 176.300 0.005 0.000 1.174 108 D CA 1.670 55.638 54.000 -0.053 0.000 0.831 108 D CB -0.736 39.992 40.800 -0.120 0.000 1.104 108 D HN 0.704 nan 8.370 nan 0.000 0.421 109 E N -0.841 119.470 120.200 0.184 0.000 2.684 109 E HA 0.166 4.516 4.350 -0.000 0.000 0.204 109 E C 0.503 177.301 176.600 0.330 0.000 0.900 109 E CA -0.125 56.398 56.400 0.206 0.000 1.481 109 E CB 0.887 30.648 29.700 0.102 0.000 1.468 109 E HN 0.139 nan 8.360 nan 0.000 0.778 110 I N 4.755 125.469 120.570 0.240 0.000 2.304 110 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 110 I C -2.315 173.684 176.117 -0.196 0.000 1.018 110 I CA -2.241 59.095 61.300 0.059 0.000 1.260 110 I CB 1.320 39.321 38.000 0.002 0.000 1.390 110 I HN -0.053 nan 8.210 nan 0.000 0.475 111 P HA 0.120 nan 4.420 nan 0.000 0.275 111 P C 0.380 177.400 177.300 -0.467 0.000 1.276 111 P CA -0.091 62.400 63.100 -1.016 0.000 0.782 111 P CB 1.416 32.633 31.700 -0.805 0.000 0.851 112 I N 2.414 122.756 120.570 -0.379 0.000 2.385 112 I HA 0.167 4.337 4.170 -0.000 0.000 0.244 112 I C 1.312 177.355 176.117 -0.123 0.000 1.089 112 I CA 0.779 61.973 61.300 -0.177 0.000 1.410 112 I CB -1.093 36.857 38.000 -0.083 0.000 1.117 112 I HN 0.348 nan 8.210 nan 0.000 0.429 113 A N 0.291 123.054 122.820 -0.095 0.000 2.564 113 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 113 A C -1.393 176.195 177.584 0.006 0.000 1.102 113 A CA -0.447 51.570 52.037 -0.034 0.000 0.660 113 A CB 1.359 20.367 19.000 0.013 0.000 1.283 113 A HN -0.019 nan 8.150 nan 0.000 0.430 114 I N 1.909 122.497 120.570 0.029 0.000 2.362 114 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 114 I C -0.640 175.526 176.117 0.082 0.000 0.994 114 I CA -0.394 60.943 61.300 0.061 0.000 1.158 114 I CB 1.316 39.343 38.000 0.045 0.000 1.315 114 I HN 0.578 nan 8.210 nan 0.000 0.451 115 L N 6.980 128.273 121.223 0.117 0.000 2.289 115 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 115 L C -0.304 176.626 176.870 0.099 0.000 1.049 115 L CA 0.132 55.050 54.840 0.129 0.000 0.804 115 L CB 1.480 43.641 42.059 0.170 0.000 1.195 115 L HN 0.548 nan 8.230 nan 0.000 0.428 116 T N 4.896 119.498 114.554 0.080 0.000 2.853 116 T HA 0.283 4.633 4.350 -0.000 0.000 0.317 116 T C 0.235 174.971 174.700 0.060 0.000 1.059 116 T CA -0.361 61.774 62.100 0.059 0.000 0.954 116 T CB 0.776 69.669 68.868 0.042 0.000 0.994 116 T HN 0.413 nan 8.240 nan 0.000 0.479 117 V N 4.721 124.667 119.914 0.054 0.000 2.644 117 V HA -0.037 4.083 4.120 -0.000 0.000 0.305 117 V C 1.202 177.322 176.094 0.044 0.000 1.053 117 V CA 0.732 63.060 62.300 0.048 0.000 1.186 117 V CB 0.475 32.311 31.823 0.022 0.000 0.895 117 V HN 0.907 nan 8.190 nan 0.000 0.490 118 Q N 2.048 121.884 119.800 0.059 0.000 2.423 118 Q HA 0.184 4.524 4.340 -0.000 0.000 0.231 118 Q C -0.118 175.920 176.000 0.063 0.000 0.894 118 Q CA 0.472 56.307 55.803 0.053 0.000 0.938 118 Q CB 0.809 29.581 28.738 0.057 0.000 1.079 118 Q HN 1.031 nan 8.270 nan 0.000 0.552 119 D N -1.624 118.834 120.400 0.097 0.000 2.694 119 D HA 0.277 4.917 4.640 -0.000 0.000 0.260 119 D C -1.205 175.195 176.300 0.167 0.000 1.250 119 D CA -0.717 53.360 54.000 0.129 0.000 0.763 119 D CB 1.326 42.216 40.800 0.150 0.000 1.311 119 D HN -0.181 nan 8.370 nan 0.000 0.420 120 V N 1.278 121.292 119.914 0.166 0.000 2.462 120 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 120 V C -1.192 175.020 176.094 0.197 0.000 1.020 120 V CA -0.716 61.648 62.300 0.107 0.000 0.857 120 V CB 0.532 32.358 31.823 0.005 0.000 1.013 120 V HN 0.634 nan 8.190 nan 0.000 0.431 121 Y N 1.531 121.860 120.300 0.048 0.000 2.602 121 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 121 Y C -0.220 175.647 175.900 -0.056 0.000 1.029 121 Y CA -1.499 56.612 58.100 0.018 0.000 1.080 121 Y CB 1.916 40.376 38.460 -0.000 0.000 1.284 121 Y HN 0.414 nan 8.280 nan 0.000 0.485 122 K N 4.501 124.885 120.400 -0.027 0.000 2.423 122 K HA 0.364 4.684 4.320 -0.000 0.000 0.234 122 K C -2.643 173.777 176.600 -0.299 0.000 1.051 122 K CA -2.111 53.965 56.287 -0.353 0.000 1.021 122 K CB 0.506 32.790 32.500 -0.360 0.000 1.474 122 K HN 0.608 nan 8.250 nan 0.000 0.474 123 P HA -0.088 nan 4.420 nan 0.000 0.267 123 P C -0.992 176.184 177.300 -0.206 0.000 1.201 123 P CA 0.038 62.963 63.100 -0.291 0.000 0.775 123 P CB 0.512 31.752 31.700 -0.766 0.000 0.854 124 N N 1.029 119.710 118.700 -0.032 0.000 2.521 124 N HA 0.045 4.785 4.740 -0.000 0.000 0.236 124 N C 1.147 176.643 175.510 -0.023 0.000 1.067 124 N CA -0.509 52.524 53.050 -0.030 0.000 0.939 124 N CB 0.179 38.679 38.487 0.022 0.000 1.201 124 N HN 0.176 nan 8.380 nan 0.000 0.511 125 K N 0.942 121.259 120.400 -0.138 0.000 2.218 125 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 125 K C 1.143 177.759 176.600 0.026 0.000 1.046 125 K CA 1.363 57.506 56.287 -0.240 0.000 0.933 125 K CB 0.024 32.040 32.500 -0.806 0.000 0.728 125 K HN 0.560 nan 8.250 nan 0.000 0.454 126 T N 1.676 116.350 114.554 0.199 0.000 2.777 126 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 126 T C 1.947 176.748 174.700 0.167 0.000 1.040 126 T CA 0.908 63.190 62.100 0.303 0.000 1.141 126 T CB -0.102 68.901 68.868 0.225 0.000 0.868 126 T HN 0.148 nan 8.240 nan 0.000 0.444 127 I N 0.994 121.622 120.570 0.095 0.000 2.179 127 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 127 I C 2.750 178.877 176.117 0.016 0.000 1.088 127 I CA 1.396 62.722 61.300 0.043 0.000 1.357 127 I CB -0.395 37.614 38.000 0.016 0.000 1.051 127 I HN 0.316 nan 8.210 nan 0.000 0.409 128 E N 1.389 121.614 120.200 0.041 0.000 2.085 128 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 128 E C 2.252 178.828 176.600 -0.040 0.000 0.994 128 E CA 1.471 57.866 56.400 -0.009 0.000 0.801 128 E CB -0.032 29.763 29.700 0.160 0.000 0.743 128 E HN 0.476 nan 8.360 nan 0.000 0.453 129 A N 1.093 124.009 122.820 0.161 0.000 1.851 129 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 129 A C 1.993 179.660 177.584 0.139 0.000 1.195 129 A CA 1.948 54.163 52.037 0.296 0.000 0.622 129 A CB -0.677 18.592 19.000 0.449 0.000 0.831 129 A HN 0.366 nan 8.150 nan 0.000 0.444 130 E N -0.594 119.663 120.200 0.094 0.000 2.017 130 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 130 E C 2.160 178.754 176.600 -0.010 0.000 0.997 130 E CA 1.176 57.604 56.400 0.048 0.000 0.804 130 E CB -0.151 29.577 29.700 0.046 0.000 0.757 130 E HN 0.290 nan 8.360 nan 0.000 0.448 131 K N 0.485 120.853 120.400 -0.053 0.000 2.097 131 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 131 K C 2.120 178.625 176.600 -0.159 0.000 1.050 131 K CA 0.859 57.092 56.287 -0.091 0.000 0.938 131 K CB -0.054 32.385 32.500 -0.102 0.000 0.718 131 K HN 0.070 nan 8.250 nan 0.000 0.442 132 V N -0.472 119.248 119.914 -0.324 0.000 2.672 132 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 132 V C 1.324 177.127 176.094 -0.484 0.000 1.059 132 V CA 1.006 62.979 62.300 -0.545 0.000 1.081 132 V CB -0.256 30.949 31.823 -1.031 0.000 0.752 132 V HN 0.022 nan 8.190 nan 0.000 0.472 133 F N -0.087 119.819 119.950 -0.074 0.000 2.653 133 F HA 0.466 4.993 4.527 -0.000 0.000 0.304 133 F C 1.277 176.963 175.800 -0.190 0.000 1.092 133 F CA -0.804 57.055 58.000 -0.235 0.000 1.279 133 F CB -0.374 38.295 39.000 -0.550 0.000 1.044 133 F HN -0.019 nan 8.300 nan 0.000 0.564 134 R N -0.528 120.005 120.500 0.055 0.000 3.936 134 R HA -0.208 4.132 4.340 -0.000 0.000 0.366 134 R C 1.555 177.900 176.300 0.075 0.000 1.158 134 R CA 0.404 56.533 56.100 0.048 0.000 0.969 134 R CB -2.201 28.099 30.300 0.000 0.000 1.504 134 R HN 0.556 nan 8.270 nan 0.000 0.538 135 G N 0.552 109.410 108.800 0.097 0.000 2.238 135 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.270 135 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.270 135 G C 0.029 175.009 174.900 0.132 0.000 0.977 135 G CA 0.669 45.838 45.100 0.116 0.000 0.639 135 G HN 0.557 nan 8.290 nan 0.000 0.544 136 D N 1.398 121.910 120.400 0.187 0.000 2.382 136 D HA 0.204 4.844 4.640 -0.000 0.000 0.259 136 D C 0.117 176.566 176.300 0.247 0.000 1.224 136 D CA -1.158 52.982 54.000 0.232 0.000 0.894 136 D CB 1.214 42.241 40.800 0.378 0.000 1.127 136 D HN 0.224 nan 8.370 nan 0.000 0.487 137 P HA -0.172 nan 4.420 nan 0.000 0.218 137 P C 0.673 178.066 177.300 0.155 0.000 1.146 137 P CA 1.118 64.278 63.100 0.098 0.000 0.813 137 P CB 0.389 32.097 31.700 0.014 0.000 0.778 138 E N -1.847 118.495 120.200 0.238 0.000 2.435 138 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 138 E C 0.995 177.730 176.600 0.226 0.000 1.029 138 E CA -0.174 56.385 56.400 0.264 0.000 0.865 138 E CB -0.324 29.582 29.700 0.343 0.000 0.833 138 E HN 0.387 nan 8.360 nan 0.000 0.510 139 H N 1.458 120.574 119.070 0.078 0.000 3.070 139 H HA -0.019 4.536 4.556 -0.000 0.000 0.313 139 H C -1.848 173.367 175.328 -0.188 0.000 0.997 139 H CA -1.446 54.417 56.048 -0.308 0.000 1.438 139 H CB 1.165 30.837 29.762 -0.149 0.000 1.455 139 H HN -0.116 nan 8.280 nan 0.000 0.575 140 P HA -0.193 nan 4.420 nan 0.000 0.216 140 P C 1.036 178.375 177.300 0.066 0.000 1.154 140 P CA 2.491 65.566 63.100 -0.043 0.000 0.865 140 P CB 0.082 31.684 31.700 -0.162 0.000 0.789 141 A N -1.434 121.437 122.820 0.086 0.000 2.014 141 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 141 A C 2.179 179.579 177.584 -0.306 0.000 1.163 141 A CA 1.065 52.852 52.037 -0.417 0.000 0.652 141 A CB -1.337 16.819 19.000 -1.406 0.000 0.808 141 A HN 0.117 nan 8.150 nan 0.000 0.449 142 I N -0.976 119.553 120.570 -0.069 0.000 2.233 142 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 142 I C 2.832 179.142 176.117 0.320 0.000 1.093 142 I CA 1.357 62.779 61.300 0.204 0.000 1.380 142 I CB -0.339 37.802 38.000 0.234 0.000 1.067 142 I HN 0.433 nan 8.210 nan 0.000 0.413 143 S N 0.500 116.335 115.700 0.224 0.000 2.359 143 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 143 S C 2.218 176.944 174.600 0.211 0.000 1.035 143 S CA 1.629 59.950 58.200 0.201 0.000 1.018 143 S CB -0.565 62.718 63.200 0.138 0.000 0.876 143 S HN 0.482 nan 8.310 nan 0.000 0.448 144 Y N 1.278 121.628 120.300 0.083 0.000 2.097 144 Y HA -0.129 4.421 4.550 -0.000 0.000 0.282 144 Y C 2.215 178.168 175.900 0.087 0.000 1.152 144 Y CA 1.883 60.023 58.100 0.067 0.000 1.136 144 Y CB -0.577 37.896 38.460 0.022 0.000 0.975 144 Y HN 0.359 nan 8.280 nan 0.000 0.498 145 L N -0.326 121.116 121.223 0.365 0.000 2.021 145 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 145 L C 1.849 178.732 176.870 0.022 0.000 1.074 145 L CA 2.106 57.082 54.840 0.227 0.000 0.760 145 L CB -1.027 41.148 42.059 0.193 0.000 0.889 145 L HN 0.286 nan 8.230 nan 0.000 0.433 146 F N -1.034 118.975 119.950 0.099 0.000 2.473 146 F HA 0.055 4.582 4.527 -0.000 0.000 0.294 146 F C 2.086 177.893 175.800 0.011 0.000 1.103 146 F CA 1.079 59.110 58.000 0.053 0.000 1.442 146 F CB -0.331 38.702 39.000 0.054 0.000 1.097 146 F HN 0.216 nan 8.300 nan 0.000 0.547 147 N N -1.206 117.582 118.700 0.147 0.000 2.322 147 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 147 N C 1.116 176.573 175.510 -0.088 0.000 1.088 147 N CA 0.291 53.363 53.050 0.038 0.000 0.885 147 N CB 0.763 39.273 38.487 0.038 0.000 1.013 147 N HN -0.009 nan 8.380 nan 0.000 0.472 148 V N 0.087 119.855 119.914 -0.242 0.000 3.137 148 V HA 0.310 4.430 4.120 -0.000 0.000 0.236 148 V C 0.679 176.615 176.094 -0.264 0.000 1.260 148 V CA -0.060 61.994 62.300 -0.409 0.000 1.244 148 V CB 0.014 31.236 31.823 -1.002 0.000 1.016 148 V HN 0.139 nan 8.190 nan 0.000 0.477 149 A N 1.204 123.920 122.820 -0.172 0.000 2.531 149 A HA 0.512 4.832 4.320 -0.000 0.000 0.236 149 A C 0.934 178.570 177.584 0.085 0.000 1.062 149 A CA 0.729 52.837 52.037 0.120 0.000 0.760 149 A CB -0.302 18.863 19.000 0.274 0.000 0.995 149 A HN 0.507 nan 8.150 nan 0.000 0.501 150 G N 0.175 109.055 108.800 0.133 0.000 2.667 150 G HA2 0.350 4.310 3.960 -0.000 0.000 0.250 150 G HA3 0.350 4.310 3.960 -0.000 0.000 0.250 150 G C -0.050 174.863 174.900 0.022 0.000 1.212 150 G CA -0.136 45.031 45.100 0.112 0.000 0.874 150 G HN 0.662 nan 8.290 nan 0.000 0.561 151 D N -1.229 119.139 120.400 -0.053 0.000 2.350 151 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 151 D C -0.384 175.475 176.300 -0.734 0.000 1.031 151 D CA 0.728 54.502 54.000 -0.376 0.000 0.861 151 D CB 0.219 40.777 40.800 -0.403 0.000 0.926 151 D HN 0.337 nan 8.370 nan 0.000 0.520 152 Y N -0.168 120.022 120.300 -0.183 0.000 2.350 152 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 152 Y C -0.252 175.533 175.900 -0.193 0.000 0.961 152 Y CA -1.027 56.923 58.100 -0.251 0.000 1.100 152 Y CB 1.083 39.446 38.460 -0.163 0.000 1.179 152 Y HN -0.156 nan 8.280 nan 0.000 0.454 153 Y N 2.124 122.124 120.300 -0.499 0.000 2.323 153 Y HA 0.554 5.104 4.550 -0.000 0.000 0.331 153 Y C -0.311 175.244 175.900 -0.574 0.000 1.092 153 Y CA -1.306 56.391 58.100 -0.672 0.000 1.150 153 Y CB 1.623 39.406 38.460 -1.128 0.000 1.200 153 Y HN 0.179 nan 8.280 nan 0.000 0.472 154 V N 3.386 123.166 119.914 -0.223 0.000 2.326 154 V HA 0.360 4.480 4.120 -0.000 0.000 0.281 154 V C 0.388 176.476 176.094 -0.010 0.000 1.015 154 V CA -0.702 61.528 62.300 -0.116 0.000 0.823 154 V CB 1.030 32.771 31.823 -0.137 0.000 1.009 154 V HN 0.952 nan 8.190 nan 0.000 0.436 155 G N 2.739 111.627 108.800 0.146 0.000 2.476 155 G HA2 0.726 4.686 3.960 -0.000 0.000 0.269 155 G HA3 0.726 4.686 3.960 -0.000 0.000 0.269 155 G C 0.057 175.050 174.900 0.155 0.000 1.195 155 G CA 0.157 45.386 45.100 0.215 0.000 0.843 155 G HN 1.250 nan 8.290 nan 0.000 0.545 156 G N -0.817 108.078 108.800 0.157 0.000 2.340 156 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 156 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 156 G C -0.404 174.558 174.900 0.103 0.000 1.498 156 G CA 0.049 45.219 45.100 0.117 0.000 0.847 156 G HN 1.438 nan 8.290 nan 0.000 0.594 157 S N -0.477 115.261 115.700 0.063 0.000 2.601 157 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 157 S C -0.263 174.364 174.600 0.045 0.000 1.305 157 S CA -0.556 57.663 58.200 0.033 0.000 1.022 157 S CB 1.675 64.884 63.200 0.014 0.000 0.940 157 S HN 0.748 nan 8.310 nan 0.000 0.525 158 L N 1.153 122.385 121.223 0.014 0.000 2.322 158 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 158 L C -0.161 176.710 176.870 0.002 0.000 1.012 158 L CA -0.388 54.464 54.840 0.020 0.000 0.815 158 L CB 1.559 43.610 42.059 -0.014 0.000 1.295 158 L HN 0.927 nan 8.230 nan 0.000 0.438 159 E N 1.137 121.342 120.200 0.008 0.000 2.283 159 E HA 0.591 4.941 4.350 -0.000 0.000 0.258 159 E C -0.995 175.596 176.600 -0.016 0.000 0.893 159 E CA -0.693 55.704 56.400 -0.006 0.000 0.798 159 E CB 1.747 31.448 29.700 0.001 0.000 1.242 159 E HN 0.713 nan 8.360 nan 0.000 0.414 160 A N 3.709 126.511 122.820 -0.029 0.000 2.477 160 A HA 0.246 4.566 4.320 -0.000 0.000 0.246 160 A C 0.490 178.046 177.584 -0.047 0.000 1.078 160 A CA 0.249 52.261 52.037 -0.041 0.000 0.770 160 A CB 0.166 19.137 19.000 -0.049 0.000 1.011 160 A HN 0.807 nan 8.150 nan 0.000 0.494 161 I N -0.168 120.365 120.570 -0.062 0.000 3.673 161 I HA 0.140 4.310 4.170 -0.000 0.000 0.281 161 I C 0.742 176.815 176.117 -0.074 0.000 1.182 161 I CA 0.466 61.723 61.300 -0.071 0.000 1.391 161 I CB 0.240 38.180 38.000 -0.101 0.000 1.383 161 I HN 0.892 nan 8.210 nan 0.000 0.456 162 Q N 0.565 120.315 119.800 -0.084 0.000 2.647 162 Q HA 0.412 4.752 4.340 -0.000 0.000 0.283 162 Q C -1.637 174.308 176.000 -0.092 0.000 0.943 162 Q CA -0.766 54.987 55.803 -0.084 0.000 0.813 162 Q CB 1.821 30.506 28.738 -0.088 0.000 1.477 162 Q HN 0.043 nan 8.270 nan 0.000 0.393 163 L N 1.221 122.387 121.223 -0.094 0.000 2.453 163 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 163 L C -2.009 174.771 176.870 -0.150 0.000 1.179 163 L CA -1.947 52.831 54.840 -0.104 0.000 0.813 163 L CB 0.187 42.193 42.059 -0.088 0.000 1.110 163 L HN 0.513 nan 8.230 nan 0.000 0.466 164 P HA -0.047 nan 4.420 nan 0.000 0.266 164 P C -0.843 176.196 177.300 -0.434 0.000 1.193 164 P CA -0.116 62.824 63.100 -0.267 0.000 0.770 164 P CB 0.414 31.957 31.700 -0.262 0.000 0.836 165 Q N 2.377 121.939 119.800 -0.396 0.000 2.373 165 Q HA 0.198 4.538 4.340 -0.000 0.000 0.255 165 Q C -0.951 174.682 176.000 -0.610 0.000 0.980 165 Q CA 0.638 56.170 55.803 -0.453 0.000 0.882 165 Q CB 0.274 28.807 28.738 -0.342 0.000 1.249 165 Q HN 0.487 nan 8.270 nan 0.000 0.438 166 H N 2.267 121.086 119.070 -0.418 0.000 2.966 166 H HA 0.217 4.773 4.556 -0.000 0.000 0.347 166 H C -0.986 174.104 175.328 -0.397 0.000 1.048 166 H CA -0.516 55.357 56.048 -0.292 0.000 1.295 166 H CB 0.968 30.654 29.762 -0.127 0.000 1.744 166 H HN 0.722 nan 8.280 nan 0.000 0.513 167 Y N 0.150 120.529 120.300 0.131 0.000 2.449 167 Y HA 0.032 4.582 4.550 -0.000 0.000 0.254 167 Y C 0.448 176.342 175.900 -0.011 0.000 1.140 167 Y CA -0.444 57.683 58.100 0.045 0.000 1.272 167 Y CB 0.512 38.985 38.460 0.021 0.000 1.114 167 Y HN 0.587 nan 8.280 nan 0.000 0.525 168 D N -2.110 118.335 120.400 0.075 0.000 2.228 168 D HA 0.095 4.735 4.640 -0.000 0.000 0.247 168 D C -0.326 175.903 176.300 -0.119 0.000 0.995 168 D CA -1.024 52.885 54.000 -0.152 0.000 0.903 168 D CB 0.700 41.373 40.800 -0.212 0.000 1.205 168 D HN 0.098 nan 8.370 nan 0.000 0.459 169 Y N -1.905 118.421 120.300 0.043 0.000 3.152 169 Y HA -0.177 4.373 4.550 -0.000 0.000 0.212 169 Y C -1.587 174.308 175.900 -0.009 0.000 1.198 169 Y CA 0.118 58.220 58.100 0.002 0.000 1.220 169 Y CB -2.524 35.918 38.460 -0.030 0.000 1.326 169 Y HN 0.449 nan 8.280 nan 0.000 0.562 170 P HA -0.228 nan 4.420 nan 0.000 0.218 170 P C 1.721 179.053 177.300 0.055 0.000 1.154 170 P CA 2.556 65.692 63.100 0.060 0.000 0.872 170 P CB 0.046 31.773 31.700 0.046 0.000 0.790 171 G N -1.859 106.976 108.800 0.058 0.000 2.986 171 G HA2 0.030 3.990 3.960 -0.000 0.000 0.213 171 G HA3 0.030 3.990 3.960 -0.000 0.000 0.213 171 G C 1.150 176.076 174.900 0.043 0.000 1.156 171 G CA -0.097 45.028 45.100 0.042 0.000 0.763 171 G HN 0.208 nan 8.290 nan 0.000 0.547 172 L N -0.595 120.659 121.223 0.051 0.000 2.446 172 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 172 L C 1.809 178.697 176.870 0.031 0.000 1.116 172 L CA 0.106 54.960 54.840 0.022 0.000 0.844 172 L CB -0.004 42.050 42.059 -0.008 0.000 0.970 172 L HN 0.048 nan 8.230 nan 0.000 0.457 173 R N 1.812 122.334 120.500 0.037 0.000 4.556 173 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 173 R C -0.180 176.164 176.300 0.073 0.000 1.791 173 R CA -0.268 55.852 56.100 0.034 0.000 1.526 173 R CB 0.099 30.411 30.300 0.019 0.000 1.410 173 R HN -0.006 nan 8.270 nan 0.000 0.826 174 K N 1.252 121.709 120.400 0.095 0.000 2.485 174 K HA -0.019 4.301 4.320 -0.000 0.000 0.277 174 K C 0.657 177.355 176.600 0.162 0.000 0.990 174 K CA 0.303 56.644 56.287 0.090 0.000 0.994 174 K CB 0.532 33.070 32.500 0.064 0.000 0.906 174 K HN 0.352 nan 8.250 nan 0.000 0.488 175 T N -0.487 114.107 114.554 0.066 0.000 2.847 175 T HA 0.230 4.580 4.350 -0.000 0.000 0.279 175 T C -1.730 172.897 174.700 -0.123 0.000 0.984 175 T CA -1.858 60.249 62.100 0.011 0.000 0.988 175 T CB 1.104 69.929 68.868 -0.073 0.000 1.040 175 T HN 0.132 nan 8.240 nan 0.000 0.528 176 P HA -0.099 nan 4.420 nan 0.000 0.215 176 P C 1.711 178.845 177.300 -0.276 0.000 1.157 176 P CA 1.801 64.557 63.100 -0.574 0.000 0.874 176 P CB -0.331 30.938 31.700 -0.718 0.000 0.790 177 A N -0.526 122.162 122.820 -0.219 0.000 1.858 177 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 177 A C 2.278 179.761 177.584 -0.169 0.000 1.190 177 A CA 1.883 53.824 52.037 -0.161 0.000 0.617 177 A CB -1.485 17.439 19.000 -0.127 0.000 0.827 177 A HN 0.181 nan 8.150 nan 0.000 0.443 178 Q N -0.685 119.022 119.800 -0.156 0.000 2.030 178 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 178 Q C 2.202 178.039 176.000 -0.271 0.000 0.986 178 Q CA 1.534 57.241 55.803 -0.160 0.000 0.843 178 Q CB -0.328 28.350 28.738 -0.101 0.000 0.904 178 Q HN 0.656 nan 8.270 nan 0.000 0.420 179 L N 0.454 121.481 121.223 -0.327 0.000 2.012 179 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 179 L C 2.485 178.828 176.870 -0.879 0.000 1.073 179 L CA 1.531 55.968 54.840 -0.671 0.000 0.748 179 L CB -0.244 41.480 42.059 -0.558 0.000 0.891 179 L HN 0.266 nan 8.230 nan 0.000 0.431 180 R N -0.561 119.644 120.500 -0.493 0.000 2.117 180 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 180 R C 2.209 178.364 176.300 -0.241 0.000 1.143 180 R CA 1.229 57.154 56.100 -0.291 0.000 0.968 180 R CB -0.297 29.925 30.300 -0.129 0.000 0.863 180 R HN 0.394 nan 8.270 nan 0.000 0.444 181 L N 0.746 121.820 121.223 -0.248 0.000 2.141 181 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 181 L C 2.096 178.824 176.870 -0.237 0.000 1.094 181 L CA 1.281 56.009 54.840 -0.186 0.000 0.763 181 L CB -0.199 41.768 42.059 -0.153 0.000 0.908 181 L HN 0.261 nan 8.230 nan 0.000 0.437 182 E N -0.042 119.922 120.200 -0.394 0.000 2.028 182 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 182 E C 2.111 178.462 176.600 -0.415 0.000 0.988 182 E CA 1.185 57.300 56.400 -0.474 0.000 0.799 182 E CB -0.290 28.917 29.700 -0.822 0.000 0.755 182 E HN 0.344 nan 8.360 nan 0.000 0.447 183 F N 1.675 121.370 119.950 -0.425 0.000 2.126 183 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 183 F C 2.646 178.310 175.800 -0.226 0.000 1.096 183 F CA 1.025 58.839 58.000 -0.312 0.000 1.255 183 F CB -1.177 37.789 39.000 -0.056 0.000 0.997 183 F HN 0.135 nan 8.300 nan 0.000 0.479 184 Q N 0.499 120.315 119.800 0.026 0.000 1.993 184 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 184 Q C 2.461 178.425 176.000 -0.060 0.000 0.984 184 Q CA 2.554 58.358 55.803 0.001 0.000 0.837 184 Q CB -0.251 28.477 28.738 -0.018 0.000 0.902 184 Q HN 0.429 nan 8.270 nan 0.000 0.423 185 S N -0.141 115.491 115.700 -0.113 0.000 2.440 185 S HA -0.176 4.294 4.470 -0.000 0.000 0.240 185 S C 1.586 176.102 174.600 -0.140 0.000 1.014 185 S CA 1.284 59.416 58.200 -0.113 0.000 0.980 185 S CB -0.252 62.873 63.200 -0.124 0.000 0.775 185 S HN 0.390 nan 8.310 nan 0.000 0.499 186 R N 0.232 120.583 120.500 -0.249 0.000 2.312 186 R HA 0.283 4.623 4.340 -0.000 0.000 0.205 186 R C 0.208 176.451 176.300 -0.095 0.000 0.904 186 R CA 0.300 56.203 56.100 -0.329 0.000 1.052 186 R CB -0.059 29.675 30.300 -0.944 0.000 1.014 186 R HN 0.465 nan 8.270 nan 0.000 0.503 187 Q N -0.742 119.058 119.800 0.000 0.000 2.493 187 Q HA -0.161 4.179 4.340 -0.000 0.000 0.278 187 Q C -1.404 174.788 176.000 0.320 0.000 1.216 187 Q CA 0.229 56.113 55.803 0.135 0.000 0.875 187 Q CB -1.087 27.721 28.738 0.117 0.000 1.262 187 Q HN 0.282 nan 8.270 nan 0.000 0.468 188 W N 1.614 122.917 121.300 0.006 0.000 2.357 188 W HA 0.246 4.906 4.660 -0.000 0.000 0.317 188 W C 0.641 177.131 176.519 -0.049 0.000 1.101 188 W CA -0.613 56.702 57.345 -0.050 0.000 1.380 188 W CB 0.249 29.638 29.460 -0.119 0.000 1.266 188 W HN 0.231 nan 8.180 nan 0.000 0.419 189 D N 1.463 121.942 120.400 0.132 0.000 2.402 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 189 D C 0.083 176.401 176.300 0.030 0.000 1.128 189 D CA -0.119 53.928 54.000 0.079 0.000 0.833 189 D CB 0.151 40.993 40.800 0.069 0.000 0.971 189 D HN 0.244 nan 8.370 nan 0.000 0.503 190 R N -0.031 120.445 120.500 -0.040 0.000 2.549 190 R HA 0.514 4.854 4.340 -0.000 0.000 0.291 190 R C -1.830 174.344 176.300 -0.211 0.000 1.164 190 R CA -0.610 55.449 56.100 -0.069 0.000 0.973 190 R CB 2.433 32.675 30.300 -0.095 0.000 1.210 190 R HN -0.108 nan 8.270 nan 0.000 0.422 191 V N 3.315 123.128 119.914 -0.169 0.000 2.525 191 V HA 0.299 4.419 4.120 -0.000 0.000 0.299 191 V C -0.600 175.436 176.094 -0.098 0.000 1.034 191 V CA -0.862 61.261 62.300 -0.296 0.000 0.863 191 V CB 2.251 33.699 31.823 -0.626 0.000 0.999 191 V HN 0.489 nan 8.190 nan 0.000 0.423 192 V N 5.731 125.580 119.914 -0.109 0.000 2.383 192 V HA 0.837 4.957 4.120 -0.000 0.000 0.275 192 V C 0.533 176.683 176.094 0.093 0.000 1.036 192 V CA -0.089 62.237 62.300 0.043 0.000 0.889 192 V CB 1.318 33.135 31.823 -0.010 0.000 0.985 192 V HN 1.064 nan 8.190 nan 0.000 0.459 193 A N 6.710 129.660 122.820 0.217 0.000 2.310 193 A HA 0.730 5.050 4.320 -0.000 0.000 0.299 193 A C -0.914 176.849 177.584 0.298 0.000 1.147 193 A CA -0.429 51.779 52.037 0.285 0.000 0.818 193 A CB 0.627 19.859 19.000 0.386 0.000 1.096 193 A HN 1.029 nan 8.150 nan 0.000 0.495 194 F N 2.254 122.252 119.950 0.081 0.000 2.427 194 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 194 F C 0.030 175.835 175.800 0.009 0.000 1.125 194 F CA -0.697 57.296 58.000 -0.012 0.000 0.989 194 F CB 1.727 40.700 39.000 -0.045 0.000 1.165 194 F HN 0.695 nan 8.300 nan 0.000 0.442 195 Q N 4.376 123.872 119.800 -0.507 0.000 2.259 195 Q HA 0.632 4.972 4.340 -0.000 0.000 0.246 195 Q C -1.117 174.333 176.000 -0.916 0.000 0.920 195 Q CA -0.024 55.492 55.803 -0.479 0.000 0.895 195 Q CB 1.761 30.428 28.738 -0.119 0.000 1.220 195 Q HN 0.761 nan 8.270 nan 0.000 0.439 196 T N 1.980 116.163 114.554 -0.619 0.000 2.977 196 T HA 0.500 4.850 4.350 -0.000 0.000 0.345 196 T C -1.091 173.468 174.700 -0.234 0.000 1.562 196 T CA -0.448 61.365 62.100 -0.479 0.000 1.090 196 T CB 0.621 69.233 68.868 -0.426 0.000 1.383 196 T HN 0.851 nan 8.240 nan 0.000 0.484 197 R N 1.909 122.337 120.500 -0.121 0.000 2.549 197 R HA 0.452 4.792 4.340 -0.000 0.000 0.361 197 R C 0.051 176.359 176.300 0.013 0.000 0.969 197 R CA -0.574 55.506 56.100 -0.032 0.000 1.158 197 R CB 0.097 30.369 30.300 -0.047 0.000 1.456 197 R HN 0.387 nan 8.270 nan 0.000 0.540 198 N N 0.963 119.670 118.700 0.012 0.000 2.701 198 N HA 0.466 5.206 4.740 -0.000 0.000 0.290 198 N C -2.932 172.547 175.510 -0.051 0.000 1.338 198 N CA -2.212 50.829 53.050 -0.016 0.000 0.799 198 N CB 2.071 40.552 38.487 -0.011 0.000 1.491 198 N HN -0.127 nan 8.380 nan 0.000 0.540 199 P HA 0.153 nan 4.420 nan 0.000 0.274 199 P C -1.174 175.839 177.300 -0.479 0.000 1.237 199 P CA 0.134 63.044 63.100 -0.316 0.000 0.793 199 P CB 0.772 32.277 31.700 -0.325 0.000 0.977 200 M N 2.037 121.415 119.600 -0.371 0.000 2.209 200 M HA 0.288 4.768 4.480 -0.000 0.000 0.355 200 M C 0.568 176.636 176.300 -0.386 0.000 1.171 200 M CA -0.301 54.749 55.300 -0.417 0.000 1.069 200 M CB 0.764 33.343 32.600 -0.035 0.000 1.622 200 M HN 0.387 nan 8.290 nan 0.000 0.459 201 H N 0.608 119.806 119.070 0.213 0.000 2.960 201 H HA 0.405 4.961 4.556 -0.000 0.000 0.302 201 H C 0.560 175.825 175.328 -0.106 0.000 1.515 201 H CA -0.736 55.292 56.048 -0.034 0.000 1.431 201 H CB 0.729 30.209 29.762 -0.470 0.000 1.890 201 H HN 0.527 nan 8.280 nan 0.000 0.762 202 R N 0.613 120.971 120.500 -0.237 0.000 2.113 202 R HA -0.173 4.167 4.340 -0.000 0.000 0.244 202 R C 2.191 178.009 176.300 -0.802 0.000 1.142 202 R CA 2.091 57.908 56.100 -0.471 0.000 0.953 202 R CB -0.764 29.214 30.300 -0.537 0.000 0.860 202 R HN 0.693 nan 8.270 nan 0.000 0.438 203 A N -0.255 121.914 122.820 -1.086 0.000 1.892 203 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 203 A C 1.895 179.068 177.584 -0.685 0.000 1.188 203 A CA 2.139 53.571 52.037 -1.008 0.000 0.631 203 A CB -0.922 17.699 19.000 -0.632 0.000 0.822 203 A HN 0.576 nan 8.150 nan 0.000 0.447 204 H N -1.263 117.608 119.070 -0.331 0.000 2.293 204 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 204 H C 2.310 177.372 175.328 -0.443 0.000 1.082 204 H CA 1.570 57.408 56.048 -0.349 0.000 1.308 204 H CB -0.140 29.493 29.762 -0.215 0.000 1.375 204 H HN 0.309 nan 8.280 nan 0.000 0.495 205 R N 1.240 121.597 120.500 -0.239 0.000 2.083 205 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 205 R C 1.713 177.783 176.300 -0.383 0.000 1.137 205 R CA 1.799 57.690 56.100 -0.348 0.000 0.951 205 R CB -0.155 29.971 30.300 -0.291 0.000 0.851 205 R HN 0.324 nan 8.270 nan 0.000 0.434 206 E N 0.629 120.619 120.200 -0.349 0.000 2.072 206 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 206 E C 1.829 178.261 176.600 -0.280 0.000 0.985 206 E CA 1.218 57.457 56.400 -0.268 0.000 0.801 206 E CB -0.400 29.170 29.700 -0.217 0.000 0.750 206 E HN 0.328 nan 8.360 nan 0.000 0.452 207 L N 0.368 121.345 121.223 -0.410 0.000 2.093 207 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 207 L C 2.089 178.638 176.870 -0.536 0.000 1.085 207 L CA 2.520 56.981 54.840 -0.633 0.000 0.755 207 L CB -1.548 40.033 42.059 -0.797 0.000 0.904 207 L HN 0.219 nan 8.230 nan 0.000 0.435 208 T N -3.528 110.769 114.554 -0.429 0.000 2.915 208 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 208 T C 1.820 176.470 174.700 -0.084 0.000 1.071 208 T CA 1.321 63.258 62.100 -0.272 0.000 1.132 208 T CB -1.039 67.635 68.868 -0.323 0.000 0.878 208 T HN 0.191 nan 8.240 nan 0.000 0.479 209 V N 1.396 121.249 119.914 -0.101 0.000 2.488 209 V HA -0.013 4.107 4.120 -0.000 0.000 0.246 209 V C 2.988 179.076 176.094 -0.011 0.000 1.046 209 V CA 1.450 63.722 62.300 -0.046 0.000 1.053 209 V CB -0.605 31.151 31.823 -0.112 0.000 0.679 209 V HN 0.410 nan 8.190 nan 0.000 0.458 210 R N 0.250 120.756 120.500 0.010 0.000 2.081 210 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 210 R C 2.455 178.866 176.300 0.186 0.000 1.131 210 R CA 1.533 57.709 56.100 0.127 0.000 0.960 210 R CB -0.616 29.843 30.300 0.265 0.000 0.856 210 R HN 0.532 nan 8.270 nan 0.000 0.436 211 A N 1.269 124.237 122.820 0.248 0.000 1.883 211 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 211 A C 2.392 179.997 177.584 0.036 0.000 1.186 211 A CA 1.847 54.021 52.037 0.227 0.000 0.624 211 A CB -0.836 18.320 19.000 0.259 0.000 0.822 211 A HN 0.417 nan 8.150 nan 0.000 0.444 212 A N -0.748 122.066 122.820 -0.009 0.000 1.940 212 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 212 A C 2.268 179.797 177.584 -0.092 0.000 1.176 212 A CA 1.875 53.860 52.037 -0.086 0.000 0.631 212 A CB -0.451 18.503 19.000 -0.077 0.000 0.814 212 A HN 0.566 nan 8.150 nan 0.000 0.446 213 R N -0.987 119.487 120.500 -0.043 0.000 2.062 213 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 213 R C 2.112 178.387 176.300 -0.042 0.000 1.125 213 R CA 1.418 57.494 56.100 -0.040 0.000 0.966 213 R CB -0.164 30.128 30.300 -0.013 0.000 0.861 213 R HN 0.478 nan 8.270 nan 0.000 0.433 214 E N 0.173 120.359 120.200 -0.023 0.000 2.051 214 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 214 E C 1.578 178.138 176.600 -0.066 0.000 0.991 214 E CA 1.705 58.085 56.400 -0.034 0.000 0.799 214 E CB -0.101 29.581 29.700 -0.030 0.000 0.748 214 E HN 0.426 nan 8.360 nan 0.000 0.449 215 A N 0.006 122.755 122.820 -0.118 0.000 2.167 215 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 215 A C 0.286 177.710 177.584 -0.267 0.000 1.151 215 A CA 0.706 52.592 52.037 -0.252 0.000 0.735 215 A CB -0.405 18.276 19.000 -0.533 0.000 0.802 215 A HN 0.396 nan 8.150 nan 0.000 0.467 216 N N -1.973 116.617 118.700 -0.184 0.000 2.738 216 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 216 N C -0.363 175.013 175.510 -0.224 0.000 1.047 216 N CA 0.833 53.787 53.050 -0.160 0.000 0.707 216 N CB -1.196 37.227 38.487 -0.106 0.000 0.937 216 N HN 0.877 nan 8.380 nan 0.000 0.545 217 A N -0.675 121.975 122.820 -0.283 0.000 2.566 217 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 217 A C -0.230 177.123 177.584 -0.385 0.000 1.112 217 A CA -0.805 51.027 52.037 -0.343 0.000 0.707 217 A CB 1.376 20.128 19.000 -0.412 0.000 1.302 217 A HN -0.005 nan 8.150 nan 0.000 0.409 218 K N 0.044 120.107 120.400 -0.563 0.000 2.138 218 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 218 K C -0.505 175.804 176.600 -0.484 0.000 1.015 218 K CA -0.211 55.621 56.287 -0.758 0.000 0.917 218 K CB 1.136 32.616 32.500 -1.701 0.000 1.021 218 K HN 0.412 nan 8.250 nan 0.000 0.485 219 V N 2.872 122.562 119.914 -0.373 0.000 2.370 219 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 219 V C -0.328 175.731 176.094 -0.060 0.000 1.029 219 V CA -0.893 61.297 62.300 -0.183 0.000 0.870 219 V CB 1.180 32.905 31.823 -0.164 0.000 0.984 219 V HN 0.463 nan 8.190 nan 0.000 0.451 220 L N 7.013 128.246 121.223 0.018 0.000 2.295 220 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 220 L C -0.354 176.592 176.870 0.127 0.000 1.018 220 L CA 0.009 54.939 54.840 0.150 0.000 0.841 220 L CB 0.897 43.071 42.059 0.191 0.000 1.218 220 L HN 0.424 nan 8.230 nan 0.000 0.424 221 I N 5.317 125.924 120.570 0.063 0.000 2.294 221 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 221 I C 0.204 176.342 176.117 0.035 0.000 1.098 221 I CA 0.282 61.597 61.300 0.026 0.000 1.277 221 I CB -0.230 37.689 38.000 -0.134 0.000 1.434 221 I HN 0.686 nan 8.210 nan 0.000 0.498 222 H N 8.087 127.104 119.070 -0.088 0.000 2.410 222 H HA 0.292 4.848 4.556 -0.000 0.000 0.232 222 H C -2.229 172.920 175.328 -0.299 0.000 1.535 222 H CA -1.861 54.083 56.048 -0.174 0.000 1.310 222 H CB 0.884 30.567 29.762 -0.132 0.000 1.518 222 H HN 0.346 nan 8.280 nan 0.000 0.545 223 P HA -0.023 nan 4.420 nan 0.000 0.275 223 P C -0.091 176.984 177.300 -0.374 0.000 1.228 223 P CA -0.246 62.583 63.100 -0.452 0.000 0.786 223 P CB 2.229 33.504 31.700 -0.709 0.000 0.927 224 V N 3.810 123.541 119.914 -0.304 0.000 2.432 224 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 224 V C 1.492 177.483 176.094 -0.172 0.000 1.046 224 V CA 0.120 62.260 62.300 -0.267 0.000 0.945 224 V CB 0.966 32.659 31.823 -0.217 0.000 0.992 224 V HN 0.518 nan 8.190 nan 0.000 0.471 225 V N 1.880 121.655 119.914 -0.232 0.000 3.380 225 V HA 0.468 4.588 4.120 -0.000 0.000 0.307 225 V C 1.225 177.115 176.094 -0.340 0.000 1.434 225 V CA 0.846 62.955 62.300 -0.320 0.000 1.075 225 V CB -0.013 31.520 31.823 -0.483 0.000 0.954 225 V HN 0.711 nan 8.190 nan 0.000 0.444 226 G N 1.290 109.988 108.800 -0.171 0.000 2.629 226 G HA2 0.360 4.320 3.960 -0.000 0.000 0.213 226 G HA3 0.360 4.320 3.960 -0.000 0.000 0.213 226 G C 0.193 175.107 174.900 0.024 0.000 1.425 226 G CA 0.125 45.183 45.100 -0.070 0.000 0.929 226 G HN 0.363 nan 8.290 nan 0.000 0.527 227 L N 0.382 121.632 121.223 0.046 0.000 2.431 227 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 227 L C 0.570 177.475 176.870 0.059 0.000 0.978 227 L CA -0.585 54.300 54.840 0.075 0.000 0.822 227 L CB 2.588 44.698 42.059 0.084 0.000 1.310 227 L HN 0.651 nan 8.230 nan 0.000 0.409 228 T N -1.190 113.399 114.554 0.059 0.000 1.654 228 T HA 0.319 4.669 4.350 -0.000 0.000 0.183 228 T C -0.194 174.529 174.700 0.037 0.000 0.710 228 T CA -0.502 61.624 62.100 0.042 0.000 1.182 228 T CB 0.730 69.616 68.868 0.030 0.000 3.311 228 T HN 0.365 nan 8.240 nan 0.000 0.424 229 K N 2.322 122.738 120.400 0.027 0.000 2.206 229 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 229 K C -2.865 173.755 176.600 0.034 0.000 0.967 229 K CA -2.468 53.830 56.287 0.017 0.000 0.844 229 K CB 1.259 33.759 32.500 -0.000 0.000 1.099 229 K HN 0.174 nan 8.250 nan 0.000 0.441 230 P HA 0.022 nan 4.420 nan 0.000 0.263 230 P C 0.138 177.462 177.300 0.040 0.000 1.195 230 P CA 0.898 64.028 63.100 0.049 0.000 0.762 230 P CB 0.719 32.453 31.700 0.057 0.000 0.799 231 G N 1.983 110.805 108.800 0.037 0.000 2.201 231 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.212 231 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.212 231 G C 0.126 175.044 174.900 0.030 0.000 0.994 231 G CA -0.433 44.687 45.100 0.034 0.000 0.644 231 G HN 0.466 nan 8.290 nan 0.000 0.508 232 D N 0.866 121.282 120.400 0.028 0.000 2.361 232 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 232 D C 1.450 177.757 176.300 0.011 0.000 1.200 232 D CA -0.199 53.814 54.000 0.022 0.000 0.915 232 D CB 0.453 41.266 40.800 0.023 0.000 1.170 232 D HN 0.157 nan 8.370 nan 0.000 0.444 233 I N 1.758 122.329 120.570 0.001 0.000 2.692 233 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 233 I C 1.053 177.152 176.117 -0.029 0.000 1.159 233 I CA -0.260 61.029 61.300 -0.017 0.000 1.423 233 I CB -0.107 37.871 38.000 -0.036 0.000 1.380 233 I HN 0.401 nan 8.210 nan 0.000 0.580 234 D N 6.258 126.634 120.400 -0.039 0.000 2.400 234 D HA -0.107 4.533 4.640 -0.000 0.000 0.238 234 D C 1.327 177.561 176.300 -0.111 0.000 1.157 234 D CA -0.001 53.950 54.000 -0.083 0.000 0.889 234 D CB 0.558 41.327 40.800 -0.052 0.000 1.199 234 D HN 0.706 nan 8.370 nan 0.000 0.436 235 H N 1.469 120.485 119.070 -0.090 0.000 2.456 235 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 235 H C 0.917 176.129 175.328 -0.194 0.000 1.079 235 H CA 1.257 57.199 56.048 -0.176 0.000 1.322 235 H CB -0.546 29.090 29.762 -0.210 0.000 1.388 235 H HN 0.569 nan 8.280 nan 0.000 0.538 236 H N 1.222 120.300 119.070 0.015 0.000 2.293 236 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 236 H C 2.282 177.630 175.328 0.032 0.000 1.082 236 H CA 2.177 58.329 56.048 0.174 0.000 1.308 236 H CB -0.285 29.534 29.762 0.095 0.000 1.375 236 H HN 0.287 nan 8.280 nan 0.000 0.495 237 T N 0.748 115.346 114.554 0.072 0.000 2.759 237 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 237 T C 1.947 176.545 174.700 -0.170 0.000 1.042 237 T CA 1.283 63.364 62.100 -0.032 0.000 1.140 237 T CB -0.080 68.762 68.868 -0.043 0.000 0.864 237 T HN 0.334 nan 8.240 nan 0.000 0.455 238 R N 0.277 120.622 120.500 -0.260 0.000 2.062 238 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 238 R C 2.556 178.354 176.300 -0.836 0.000 1.128 238 R CA 0.889 56.612 56.100 -0.627 0.000 0.960 238 R CB -0.735 29.235 30.300 -0.550 0.000 0.855 238 R HN 0.231 nan 8.270 nan 0.000 0.432 239 V N 1.387 121.058 119.914 -0.405 0.000 2.324 239 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 239 V C 2.395 178.352 176.094 -0.229 0.000 1.060 239 V CA 1.810 63.928 62.300 -0.304 0.000 1.042 239 V CB -0.536 30.859 31.823 -0.713 0.000 0.650 239 V HN 0.325 nan 8.190 nan 0.000 0.450 240 R N -0.550 119.853 120.500 -0.162 0.000 2.073 240 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 240 R C 2.283 178.505 176.300 -0.130 0.000 1.134 240 R CA 1.570 57.620 56.100 -0.082 0.000 0.952 240 R CB -0.647 29.636 30.300 -0.028 0.000 0.850 240 R HN 0.419 nan 8.270 nan 0.000 0.433 241 V N 0.433 120.204 119.914 -0.239 0.000 2.332 241 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 241 V C 1.981 177.984 176.094 -0.153 0.000 1.055 241 V CA 1.804 63.959 62.300 -0.240 0.000 1.038 241 V CB -0.641 30.957 31.823 -0.375 0.000 0.651 241 V HN 0.355 nan 8.190 nan 0.000 0.450 242 Y N 0.160 120.391 120.300 -0.116 0.000 2.114 242 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 242 Y C 2.840 178.668 175.900 -0.120 0.000 1.143 242 Y CA 1.346 59.373 58.100 -0.120 0.000 1.135 242 Y CB -0.318 38.057 38.460 -0.141 0.000 0.980 242 Y HN 0.249 nan 8.280 nan 0.000 0.499 243 Q N -0.038 119.781 119.800 0.032 0.000 2.170 243 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 243 Q C 1.893 177.873 176.000 -0.035 0.000 0.976 243 Q CA 1.581 57.368 55.803 -0.026 0.000 0.858 243 Q CB -0.136 28.579 28.738 -0.037 0.000 0.907 243 Q HN 0.414 nan 8.270 nan 0.000 0.433 244 E N 1.408 121.584 120.200 -0.040 0.000 2.028 244 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 244 E C 1.681 178.224 176.600 -0.095 0.000 0.984 244 E CA 0.661 57.025 56.400 -0.059 0.000 0.800 244 E CB -0.262 29.403 29.700 -0.059 0.000 0.758 244 E HN 0.304 nan 8.360 nan 0.000 0.448 245 I N 0.384 120.899 120.570 -0.091 0.000 2.454 245 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 245 I C 2.199 178.315 176.117 -0.002 0.000 1.156 245 I CA 0.744 61.955 61.300 -0.148 0.000 1.433 245 I CB -0.024 37.938 38.000 -0.063 0.000 1.082 245 I HN 0.244 nan 8.210 nan 0.000 0.432 246 I N 0.906 121.491 120.570 0.026 0.000 2.567 246 I HA -0.270 3.900 4.170 -0.000 0.000 0.257 246 I C 1.868 178.029 176.117 0.073 0.000 1.184 246 I CA 1.255 62.565 61.300 0.016 0.000 1.451 246 I CB -0.213 37.713 38.000 -0.123 0.000 1.089 246 I HN 0.068 nan 8.210 nan 0.000 0.441 247 K N 0.693 121.094 120.400 0.003 0.000 2.486 247 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 247 K C 1.402 177.991 176.600 -0.017 0.000 1.033 247 K CA 0.396 56.677 56.287 -0.009 0.000 1.004 247 K CB -0.167 32.309 32.500 -0.040 0.000 0.798 247 K HN 0.344 nan 8.250 nan 0.000 0.495 248 R N -0.012 120.456 120.500 -0.053 0.000 2.300 248 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 248 R C 0.333 176.575 176.300 -0.096 0.000 0.920 248 R CA 0.053 56.055 56.100 -0.164 0.000 1.046 248 R CB -0.362 29.619 30.300 -0.533 0.000 0.984 248 R HN 0.142 nan 8.270 nan 0.000 0.493 249 Y N 2.135 122.377 120.300 -0.096 0.000 2.316 249 Y HA 0.287 4.837 4.550 -0.000 0.000 0.324 249 Y C -1.552 174.326 175.900 -0.036 0.000 1.267 249 Y CA -2.754 55.309 58.100 -0.063 0.000 1.311 249 Y CB 0.009 38.429 38.460 -0.066 0.000 1.267 249 Y HN -0.073 nan 8.280 nan 0.000 0.516 250 P HA 0.021 nan 4.420 nan 0.000 0.271 250 P C -1.070 176.282 177.300 0.087 0.000 1.216 250 P CA -0.274 62.873 63.100 0.077 0.000 0.776 250 P CB 0.497 32.226 31.700 0.048 0.000 0.881 251 N N 1.468 120.209 118.700 0.068 0.000 2.301 251 N HA 0.202 4.942 4.740 -0.000 0.000 0.267 251 N C 1.569 177.133 175.510 0.091 0.000 1.304 251 N CA 1.941 55.033 53.050 0.071 0.000 0.851 251 N CB -0.542 37.978 38.487 0.055 0.000 1.070 251 N HN 0.784 nan 8.380 nan 0.000 0.483 252 G N 1.540 110.414 108.800 0.124 0.000 2.157 252 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 252 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 252 G C 0.653 175.683 174.900 0.216 0.000 0.979 252 G CA 0.248 45.468 45.100 0.201 0.000 0.650 252 G HN 0.609 nan 8.290 nan 0.000 0.529 253 I N 0.258 120.891 120.570 0.105 0.000 3.462 253 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 253 I C 1.294 177.355 176.117 -0.094 0.000 1.236 253 I CA 1.074 62.355 61.300 -0.033 0.000 1.418 253 I CB 0.134 38.129 38.000 -0.009 0.000 1.102 253 I HN 0.435 nan 8.210 nan 0.000 0.441 254 A N -0.136 122.696 122.820 0.020 0.000 2.413 254 A HA 0.596 4.916 4.320 -0.000 0.000 0.307 254 A C -1.537 176.187 177.584 0.233 0.000 1.087 254 A CA -0.381 51.642 52.037 -0.024 0.000 0.750 254 A CB 1.065 19.786 19.000 -0.464 0.000 1.296 254 A HN 0.170 nan 8.150 nan 0.000 0.423 255 F N 0.963 120.990 119.950 0.129 0.000 2.551 255 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 255 F C -1.157 174.665 175.800 0.036 0.000 1.089 255 F CA -0.935 57.160 58.000 0.158 0.000 0.915 255 F CB 1.902 41.118 39.000 0.360 0.000 1.186 255 F HN 0.537 nan 8.300 nan 0.000 0.456 256 L N 4.478 125.444 121.223 -0.428 0.000 2.322 256 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 256 L C -0.999 175.773 176.870 -0.164 0.000 1.014 256 L CA -0.005 54.701 54.840 -0.224 0.000 0.815 256 L CB 1.613 43.514 42.059 -0.263 0.000 1.247 256 L HN 0.540 nan 8.230 nan 0.000 0.421 257 S N 4.675 120.415 115.700 0.067 0.000 2.572 257 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 257 S C -1.159 173.506 174.600 0.108 0.000 1.150 257 S CA -0.681 57.601 58.200 0.136 0.000 0.944 257 S CB 0.763 64.101 63.200 0.230 0.000 1.071 257 S HN 0.585 nan 8.310 nan 0.000 0.479 258 L N 4.041 125.266 121.223 0.004 0.000 2.305 258 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 258 L C -0.485 176.303 176.870 -0.136 0.000 1.085 258 L CA -0.811 53.967 54.840 -0.104 0.000 0.813 258 L CB 0.988 42.953 42.059 -0.157 0.000 1.157 258 L HN 0.505 nan 8.230 nan 0.000 0.436 259 L N 7.026 128.048 121.223 -0.335 0.000 2.276 259 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 259 L C -2.007 174.672 176.870 -0.319 0.000 1.024 259 L CA -1.570 52.995 54.840 -0.458 0.000 0.826 259 L CB 1.217 42.671 42.059 -1.009 0.000 1.211 259 L HN 0.268 nan 8.230 nan 0.000 0.422 260 P HA 0.026 nan 4.420 nan 0.000 0.246 260 P C -0.216 177.020 177.300 -0.106 0.000 1.686 260 P CA -0.167 62.847 63.100 -0.144 0.000 0.867 260 P CB -0.055 31.621 31.700 -0.039 0.000 1.733 261 L N 0.428 121.557 121.223 -0.158 0.000 2.395 261 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 261 L C -0.043 176.833 176.870 0.010 0.000 1.133 261 L CA -0.405 54.381 54.840 -0.089 0.000 0.812 261 L CB 0.827 42.763 42.059 -0.205 0.000 1.125 261 L HN 0.011 nan 8.230 nan 0.000 0.452 262 A N 6.515 129.422 122.820 0.147 0.000 2.322 262 A HA 0.514 4.834 4.320 -0.000 0.000 0.327 262 A C 0.046 177.780 177.584 0.250 0.000 1.394 262 A CA -0.674 51.459 52.037 0.160 0.000 0.921 262 A CB -0.112 18.986 19.000 0.164 0.000 1.153 262 A HN 0.843 nan 8.150 nan 0.000 0.523 263 M N 0.924 120.633 119.600 0.182 0.000 2.184 263 M HA 0.168 4.648 4.480 -0.000 0.000 0.296 263 M C 1.176 177.596 176.300 0.200 0.000 1.165 263 M CA 0.404 55.858 55.300 0.257 0.000 1.175 263 M CB 0.411 33.108 32.600 0.162 0.000 1.392 263 M HN 0.714 nan 8.290 nan 0.000 0.457 264 R N 0.219 120.847 120.500 0.214 0.000 2.487 264 R HA 0.290 4.630 4.340 -0.000 0.000 0.272 264 R C -0.455 175.883 176.300 0.063 0.000 0.928 264 R CA 0.180 56.320 56.100 0.067 0.000 1.077 264 R CB 0.481 30.829 30.300 0.080 0.000 1.265 264 R HN 0.695 nan 8.270 nan 0.000 0.537 265 M N -0.072 119.577 119.600 0.082 0.000 2.461 265 M HA -0.192 4.288 4.480 -0.000 0.000 0.203 265 M C 0.110 176.476 176.300 0.110 0.000 0.428 265 M CA 0.657 55.965 55.300 0.013 0.000 0.509 265 M CB -2.902 29.620 32.600 -0.130 0.000 1.851 265 M HN 0.017 nan 8.290 nan 0.000 0.834 266 S N 0.014 115.816 115.700 0.170 0.000 2.849 266 S HA 0.463 4.933 4.470 -0.000 0.000 0.244 266 S C 1.675 176.159 174.600 -0.193 0.000 1.297 266 S CA 0.667 59.041 58.200 0.290 0.000 1.241 266 S CB -0.415 62.998 63.200 0.356 0.000 0.958 266 S HN 0.916 nan 8.310 nan 0.000 0.489 267 G N 3.249 111.622 108.800 -0.712 0.000 2.699 267 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.408 267 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.408 267 G C 0.828 175.416 174.900 -0.521 0.000 1.112 267 G CA 1.427 45.847 45.100 -1.133 0.000 0.885 267 G HN 0.687 nan 8.290 nan 0.000 0.690 268 D N 0.177 120.312 120.400 -0.443 0.000 2.104 268 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 268 D C 2.316 178.594 176.300 -0.036 0.000 0.994 268 D CA 1.823 55.766 54.000 -0.096 0.000 0.830 268 D CB -0.661 40.166 40.800 0.045 0.000 0.959 268 D HN 0.572 nan 8.370 nan 0.000 0.452 269 R N 0.168 120.663 120.500 -0.008 0.000 2.091 269 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 269 R C 2.404 178.670 176.300 -0.057 0.000 1.136 269 R CA 1.541 57.636 56.100 -0.009 0.000 0.959 269 R CB -0.357 29.933 30.300 -0.016 0.000 0.856 269 R HN 0.413 nan 8.270 nan 0.000 0.437 270 E N 0.544 120.706 120.200 -0.064 0.000 2.110 270 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 270 E C 1.859 178.314 176.600 -0.242 0.000 0.988 270 E CA 1.304 57.661 56.400 -0.071 0.000 0.804 270 E CB -0.037 29.610 29.700 -0.088 0.000 0.745 270 E HN 0.342 nan 8.360 nan 0.000 0.458 271 A N 0.284 122.998 122.820 -0.177 0.000 1.883 271 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 271 A C 2.441 179.974 177.584 -0.085 0.000 1.186 271 A CA 1.706 53.626 52.037 -0.195 0.000 0.624 271 A CB -0.882 17.976 19.000 -0.237 0.000 0.822 271 A HN 0.221 nan 8.150 nan 0.000 0.444 272 V N -1.974 117.917 119.914 -0.039 0.000 2.324 272 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 272 V C 2.220 178.244 176.094 -0.116 0.000 1.060 272 V CA 2.056 64.338 62.300 -0.030 0.000 1.042 272 V CB -1.084 30.748 31.823 0.016 0.000 0.650 272 V HN 0.858 nan 8.190 nan 0.000 0.450 273 W N 0.836 121.909 121.300 -0.380 0.000 2.355 273 W HA -0.144 4.516 4.660 -0.000 0.000 0.309 273 W C 2.551 178.870 176.519 -0.334 0.000 1.206 273 W CA 1.869 58.910 57.345 -0.508 0.000 1.284 273 W CB -0.821 28.330 29.460 -0.517 0.000 1.145 273 W HN 0.389 nan 8.180 nan 0.000 0.502 274 H N -0.882 118.002 119.070 -0.309 0.000 2.387 274 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 274 H C 2.269 177.064 175.328 -0.888 0.000 1.099 274 H CA 1.233 56.948 56.048 -0.554 0.000 1.315 274 H CB -0.291 29.333 29.762 -0.229 0.000 1.380 274 H HN 0.202 nan 8.280 nan 0.000 0.513 275 A N 0.992 123.405 122.820 -0.677 0.000 1.898 275 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 275 A C 2.388 179.736 177.584 -0.394 0.000 1.181 275 A CA 1.166 52.800 52.037 -0.671 0.000 0.620 275 A CB -0.569 18.287 19.000 -0.240 0.000 0.819 275 A HN 0.299 nan 8.150 nan 0.000 0.442 276 I N -0.323 120.033 120.570 -0.357 0.000 2.179 276 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 276 I C 2.309 178.307 176.117 -0.198 0.000 1.088 276 I CA 1.347 62.439 61.300 -0.346 0.000 1.357 276 I CB -0.384 37.288 38.000 -0.548 0.000 1.051 276 I HN 0.306 nan 8.210 nan 0.000 0.409 277 I N 0.297 120.717 120.570 -0.250 0.000 2.142 277 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 277 I C 2.702 178.861 176.117 0.070 0.000 1.078 277 I CA 1.304 62.563 61.300 -0.068 0.000 1.343 277 I CB -0.370 37.494 38.000 -0.226 0.000 1.046 277 I HN 0.112 nan 8.210 nan 0.000 0.405 278 R N 0.963 121.389 120.500 -0.122 0.000 2.105 278 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 278 R C 2.154 178.511 176.300 0.095 0.000 1.135 278 R CA 1.244 57.345 56.100 0.001 0.000 0.967 278 R CB -0.516 29.679 30.300 -0.174 0.000 0.861 278 R HN 0.314 nan 8.270 nan 0.000 0.442 279 K N 0.198 120.609 120.400 0.019 0.000 2.057 279 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 279 K C 1.440 178.099 176.600 0.099 0.000 1.049 279 K CA 1.533 57.859 56.287 0.064 0.000 0.931 279 K CB -0.042 32.481 32.500 0.039 0.000 0.714 279 K HN 0.099 nan 8.250 nan 0.000 0.440 280 N N 0.167 118.925 118.700 0.097 0.000 2.149 280 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 280 N C 1.426 176.925 175.510 -0.017 0.000 1.019 280 N CA 1.249 54.329 53.050 0.050 0.000 0.857 280 N CB -0.363 38.152 38.487 0.047 0.000 0.997 280 N HN 0.294 nan 8.380 nan 0.000 0.426 281 Y N -0.061 120.251 120.300 0.019 0.000 2.616 281 Y HA 0.079 4.628 4.550 -0.000 0.000 0.296 281 Y C 1.709 177.619 175.900 0.016 0.000 1.154 281 Y CA 0.780 58.873 58.100 -0.012 0.000 1.325 281 Y CB -0.014 38.437 38.460 -0.016 0.000 1.007 281 Y HN 0.215 nan 8.280 nan 0.000 0.542 282 G N -0.898 108.025 108.800 0.205 0.000 2.168 282 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.197 282 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.197 282 G C 0.166 175.270 174.900 0.339 0.000 0.997 282 G CA -0.257 45.003 45.100 0.267 0.000 0.658 282 G HN 0.549 nan 8.290 nan 0.000 0.513 283 A N 0.368 123.346 122.820 0.262 0.000 2.340 283 A HA 0.795 5.115 4.320 -0.000 0.000 0.268 283 A C 1.492 179.156 177.584 0.134 0.000 1.100 283 A CA 1.020 53.166 52.037 0.181 0.000 0.803 283 A CB 0.793 19.910 19.000 0.195 0.000 1.043 283 A HN 1.537 nan 8.150 nan 0.000 0.488 284 S N 0.514 116.295 115.700 0.135 0.000 2.497 284 S HA 0.221 4.691 4.470 -0.000 0.000 0.218 284 S C 0.356 174.981 174.600 0.041 0.000 1.023 284 S CA 0.371 58.644 58.200 0.122 0.000 0.913 284 S CB -0.222 63.094 63.200 0.193 0.000 0.800 284 S HN 0.788 nan 8.310 nan 0.000 0.505 285 H N -0.471 118.642 119.070 0.073 0.000 2.821 285 H HA 0.710 5.266 4.556 -0.000 0.000 0.373 285 H C -1.908 173.555 175.328 0.224 0.000 1.165 285 H CA -0.928 55.187 56.048 0.110 0.000 1.154 285 H CB 1.507 31.303 29.762 0.057 0.000 1.765 285 H HN 0.232 nan 8.280 nan 0.000 0.549 286 F N 2.231 122.277 119.950 0.159 0.000 2.562 286 F HA 0.480 5.007 4.527 -0.000 0.000 0.319 286 F C -1.281 174.621 175.800 0.169 0.000 1.154 286 F CA -0.903 57.181 58.000 0.139 0.000 0.931 286 F CB 0.856 39.904 39.000 0.081 0.000 1.198 286 F HN 0.440 nan 8.300 nan 0.000 0.444 287 I N 6.224 126.523 120.570 -0.452 0.000 2.529 287 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 287 I C -0.659 175.175 176.117 -0.472 0.000 1.082 287 I CA -0.589 60.571 61.300 -0.233 0.000 1.406 287 I CB 1.069 39.121 38.000 0.088 0.000 1.405 287 I HN 0.291 nan 8.210 nan 0.000 0.548 288 V N 5.971 125.842 119.914 -0.071 0.000 2.445 288 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 288 V C 0.522 176.756 176.094 0.234 0.000 1.014 288 V CA -0.447 61.875 62.300 0.037 0.000 0.852 288 V CB 1.087 32.878 31.823 -0.052 0.000 1.021 288 V HN 0.972 nan 8.190 nan 0.000 0.435 289 G N 3.042 112.029 108.800 0.313 0.000 2.606 289 G HA2 0.427 4.387 3.960 -0.000 0.000 0.262 289 G HA3 0.427 4.387 3.960 -0.000 0.000 0.262 289 G C -0.119 174.951 174.900 0.283 0.000 1.394 289 G CA -0.841 44.455 45.100 0.326 0.000 1.044 289 G HN 0.608 nan 8.290 nan 0.000 0.553 290 R N -0.001 120.646 120.500 0.245 0.000 2.522 290 R HA 0.071 4.411 4.340 -0.000 0.000 0.284 290 R C -0.122 176.180 176.300 0.005 0.000 1.032 290 R CA 0.613 56.752 56.100 0.064 0.000 1.049 290 R CB -0.011 30.332 30.300 0.072 0.000 0.956 290 R HN 0.575 nan 8.270 nan 0.000 0.422 291 D N 1.951 122.296 120.400 -0.093 0.000 2.701 291 D HA -0.267 4.373 4.640 -0.000 0.000 0.235 291 D C -0.642 175.691 176.300 0.056 0.000 1.155 291 D CA 0.797 54.792 54.000 -0.009 0.000 0.649 291 D CB -1.134 39.672 40.800 0.009 0.000 1.050 291 D HN 0.560 nan 8.370 nan 0.000 0.425 292 H N 0.417 119.487 119.070 -0.000 0.000 3.094 292 H HA 0.216 4.772 4.556 -0.000 0.000 0.320 292 H C 1.473 176.780 175.328 -0.035 0.000 1.000 292 H CA 1.613 57.669 56.048 0.013 0.000 1.413 292 H CB 0.221 30.010 29.762 0.044 0.000 1.405 292 H HN 0.441 nan 8.280 nan 0.000 0.586 293 A N 3.095 125.854 122.820 -0.102 0.000 2.799 293 A HA -0.202 4.118 4.320 -0.000 0.000 0.274 293 A C 1.122 178.672 177.584 -0.056 0.000 1.393 293 A CA 1.338 53.361 52.037 -0.024 0.000 0.909 293 A CB -1.916 17.128 19.000 0.074 0.000 1.012 293 A HN 0.985 nan 8.150 nan 0.000 0.653 294 G N -0.887 107.897 108.800 -0.027 0.000 2.420 294 G HA2 0.538 4.498 3.960 -0.000 0.000 0.284 294 G HA3 0.538 4.498 3.960 -0.000 0.000 0.284 294 G C -1.078 173.870 174.900 0.080 0.000 1.177 294 G CA -0.672 44.467 45.100 0.066 0.000 0.841 294 G HN 0.299 nan 8.290 nan 0.000 0.527 295 P HA 0.198 nan 4.420 nan 0.000 0.254 295 P C 1.130 178.573 177.300 0.239 0.000 1.494 295 P CA 0.696 63.783 63.100 -0.021 0.000 0.961 295 P CB 0.234 31.660 31.700 -0.456 0.000 1.493 296 G N 1.426 110.415 108.800 0.315 0.000 2.509 296 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.259 296 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.259 296 G C -0.788 174.312 174.900 0.334 0.000 1.169 296 G CA -0.368 44.903 45.100 0.286 0.000 0.953 296 G HN 0.364 nan 8.290 nan 0.000 0.563 297 K N 1.249 121.722 120.400 0.122 0.000 2.221 297 K HA 0.464 4.784 4.320 -0.000 0.000 0.243 297 K C 0.598 177.019 176.600 -0.299 0.000 0.968 297 K CA -0.232 55.936 56.287 -0.198 0.000 0.846 297 K CB 1.469 33.904 32.500 -0.108 0.000 1.141 297 K HN 0.887 nan 8.250 nan 0.000 0.434 298 N N -0.925 117.373 118.700 -0.670 0.000 2.408 298 N HA -0.013 4.727 4.740 -0.000 0.000 0.260 298 N C 0.788 176.227 175.510 -0.118 0.000 1.242 298 N CA -0.341 52.494 53.050 -0.357 0.000 0.959 298 N CB 0.946 39.180 38.487 -0.421 0.000 1.201 298 N HN 0.561 nan 8.380 nan 0.000 0.511 299 S N 0.247 115.935 115.700 -0.019 0.000 2.407 299 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 299 S C 1.351 175.936 174.600 -0.025 0.000 1.036 299 S CA 1.032 59.231 58.200 -0.001 0.000 1.013 299 S CB -0.457 62.758 63.200 0.024 0.000 0.820 299 S HN 0.615 nan 8.310 nan 0.000 0.476 300 K N 0.920 121.290 120.400 -0.051 0.000 2.555 300 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 300 K C 1.384 177.949 176.600 -0.059 0.000 1.032 300 K CA 0.426 56.684 56.287 -0.048 0.000 1.004 300 K CB -0.522 31.946 32.500 -0.054 0.000 0.804 300 K HN 0.652 nan 8.250 nan 0.000 0.496 301 G N 1.389 110.143 108.800 -0.077 0.000 2.159 301 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 301 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 301 G C 0.033 174.877 174.900 -0.093 0.000 0.977 301 G CA 0.353 45.412 45.100 -0.068 0.000 0.652 301 G HN 0.287 nan 8.290 nan 0.000 0.531 302 V N 0.115 119.941 119.914 -0.147 0.000 2.567 302 V HA 0.656 4.776 4.120 -0.000 0.000 0.289 302 V C -0.059 175.887 176.094 -0.247 0.000 1.049 302 V CA -0.867 61.340 62.300 -0.155 0.000 0.969 302 V CB 1.339 33.079 31.823 -0.137 0.000 0.995 302 V HN 0.152 nan 8.190 nan 0.000 0.471 303 D N 4.529 124.838 120.400 -0.151 0.000 2.424 303 D HA 0.152 4.792 4.640 -0.000 0.000 0.244 303 D C 0.569 176.781 176.300 -0.146 0.000 1.134 303 D CA 0.462 54.395 54.000 -0.112 0.000 0.881 303 D CB 0.917 41.717 40.800 -0.000 0.000 1.191 303 D HN 0.619 nan 8.370 nan 0.000 0.445 304 F N 0.670 120.611 119.950 -0.016 0.000 2.206 304 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 304 F C 0.541 176.103 175.800 -0.396 0.000 1.090 304 F CA 0.909 58.814 58.000 -0.158 0.000 1.323 304 F CB 0.118 39.062 39.000 -0.093 0.000 1.028 304 F HN 0.317 nan 8.300 nan 0.000 0.492 305 Y N -1.221 119.225 120.300 0.245 0.000 2.553 305 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 305 Y C 0.553 176.508 175.900 0.093 0.000 1.019 305 Y CA -1.801 56.397 58.100 0.162 0.000 1.032 305 Y CB 0.738 39.294 38.460 0.160 0.000 1.284 305 Y HN -0.195 nan 8.280 nan 0.000 0.466 306 G N 1.793 110.734 108.800 0.234 0.000 2.544 306 G HA2 0.238 4.198 3.960 -0.000 0.000 0.242 306 G HA3 0.238 4.198 3.960 -0.000 0.000 0.242 306 G C -1.617 173.316 174.900 0.054 0.000 1.247 306 G CA -1.128 44.050 45.100 0.131 0.000 0.840 306 G HN 0.484 nan 8.290 nan 0.000 0.578 307 P HA -0.129 nan 4.420 nan 0.000 0.223 307 P C -0.162 176.650 177.300 -0.814 0.000 1.144 307 P CA 1.417 64.245 63.100 -0.454 0.000 0.783 307 P CB 0.038 31.390 31.700 -0.580 0.000 0.771 308 Y N -1.828 118.544 120.300 0.119 0.000 2.779 308 Y HA 0.190 4.740 4.550 -0.000 0.000 0.251 308 Y C 1.492 177.448 175.900 0.093 0.000 1.145 308 Y CA -0.512 57.649 58.100 0.101 0.000 1.201 308 Y CB -0.048 38.461 38.460 0.082 0.000 1.281 308 Y HN -0.207 nan 8.280 nan 0.000 0.563 309 D N 1.198 121.703 120.400 0.175 0.000 2.117 309 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 309 D C 2.223 178.594 176.300 0.119 0.000 0.987 309 D CA 1.600 55.697 54.000 0.162 0.000 0.829 309 D CB -0.033 40.897 40.800 0.216 0.000 0.961 309 D HN 0.395 nan 8.370 nan 0.000 0.460 310 A N 0.573 123.449 122.820 0.093 0.000 1.877 310 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 310 A C 2.136 179.758 177.584 0.064 0.000 1.186 310 A CA 1.560 53.626 52.037 0.048 0.000 0.620 310 A CB -0.671 18.350 19.000 0.035 0.000 0.822 310 A HN 0.205 nan 8.150 nan 0.000 0.443 311 Q N -0.649 119.221 119.800 0.117 0.000 2.061 311 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 311 Q C 2.059 178.103 176.000 0.072 0.000 0.984 311 Q CA 1.867 57.736 55.803 0.111 0.000 0.846 311 Q CB -0.176 28.670 28.738 0.180 0.000 0.902 311 Q HN 0.789 nan 8.270 nan 0.000 0.421 312 E N 0.361 120.609 120.200 0.080 0.000 2.077 312 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 312 E C 2.025 178.616 176.600 -0.016 0.000 0.989 312 E CA 0.650 57.072 56.400 0.037 0.000 0.800 312 E CB -0.059 29.674 29.700 0.054 0.000 0.746 312 E HN 0.303 nan 8.360 nan 0.000 0.452 313 L N 0.771 121.987 121.223 -0.011 0.000 2.056 313 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 313 L C 2.351 179.176 176.870 -0.075 0.000 1.078 313 L CA 1.032 55.821 54.840 -0.085 0.000 0.749 313 L CB -0.146 41.916 42.059 0.005 0.000 0.901 313 L HN 0.086 nan 8.230 nan 0.000 0.433 314 V N 0.210 120.145 119.914 0.036 0.000 2.392 314 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 314 V C 2.483 178.610 176.094 0.054 0.000 1.059 314 V CA 2.002 64.356 62.300 0.091 0.000 1.051 314 V CB -0.532 31.337 31.823 0.075 0.000 0.658 314 V HN 0.502 nan 8.190 nan 0.000 0.455 315 E N 1.379 121.584 120.200 0.008 0.000 2.106 315 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 315 E C 2.244 178.832 176.600 -0.020 0.000 0.984 315 E CA 1.731 58.127 56.400 -0.006 0.000 0.806 315 E CB -0.425 29.271 29.700 -0.007 0.000 0.750 315 E HN 0.710 nan 8.360 nan 0.000 0.458 316 S N -1.209 114.432 115.700 -0.098 0.000 2.453 316 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 316 S C 1.596 176.129 174.600 -0.112 0.000 1.005 316 S CA 0.675 58.781 58.200 -0.157 0.000 0.949 316 S CB -0.586 62.421 63.200 -0.322 0.000 0.774 316 S HN 0.462 nan 8.310 nan 0.000 0.510 317 Y N 1.309 121.640 120.300 0.051 0.000 2.485 317 Y HA 0.360 4.910 4.550 -0.000 0.000 0.260 317 Y C 2.100 178.028 175.900 0.047 0.000 1.173 317 Y CA -0.463 57.672 58.100 0.057 0.000 1.252 317 Y CB 0.110 38.594 38.460 0.039 0.000 1.123 317 Y HN 0.209 nan 8.280 nan 0.000 0.524 318 K N 0.758 121.236 120.400 0.130 0.000 2.049 318 K HA -0.302 4.018 4.320 -0.000 0.000 0.219 318 K C 0.919 177.464 176.600 -0.093 0.000 1.056 318 K CA 2.504 58.770 56.287 -0.036 0.000 0.946 318 K CB -0.253 32.130 32.500 -0.196 0.000 0.723 318 K HN 0.452 nan 8.250 nan 0.000 0.453 319 H N -0.615 118.502 119.070 0.078 0.000 2.563 319 H HA 0.048 4.604 4.556 -0.000 0.000 0.272 319 H C 1.442 176.813 175.328 0.073 0.000 1.005 319 H CA 0.947 57.032 56.048 0.062 0.000 1.171 319 H CB 0.333 30.125 29.762 0.049 0.000 1.351 319 H HN 0.444 nan 8.280 nan 0.000 0.602 320 E N -0.022 120.289 120.200 0.184 0.000 2.244 320 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 320 E C 1.627 178.310 176.600 0.138 0.000 0.939 320 E CA -0.054 56.436 56.400 0.151 0.000 0.884 320 E CB 0.294 30.089 29.700 0.158 0.000 0.850 320 E HN 0.337 nan 8.360 nan 0.000 0.481 321 L N 0.975 122.271 121.223 0.121 0.000 2.127 321 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 321 L C 0.906 177.830 176.870 0.090 0.000 1.089 321 L CA 1.227 56.124 54.840 0.096 0.000 0.757 321 L CB -0.289 41.805 42.059 0.059 0.000 0.899 321 L HN 0.244 nan 8.230 nan 0.000 0.434 322 D N -0.692 119.745 120.400 0.063 0.000 3.012 322 D HA -0.240 4.400 4.640 -0.000 0.000 0.222 322 D C -0.202 176.110 176.300 0.020 0.000 1.167 322 D CA 0.736 54.764 54.000 0.046 0.000 0.854 322 D CB -0.756 40.089 40.800 0.075 0.000 1.107 322 D HN 0.348 nan 8.370 nan 0.000 0.421 323 I N -0.144 120.425 120.570 -0.001 0.000 2.607 323 I HA 0.318 4.487 4.170 -0.000 0.000 0.290 323 I C -0.546 175.536 176.117 -0.058 0.000 1.129 323 I CA -0.998 60.288 61.300 -0.024 0.000 1.042 323 I CB 1.623 39.631 38.000 0.014 0.000 1.242 323 I HN -0.126 nan 8.210 nan 0.000 0.421 324 E N 5.338 125.429 120.200 -0.183 0.000 2.324 324 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 324 E C -1.361 175.217 176.600 -0.036 0.000 1.028 324 E CA -0.108 56.159 56.400 -0.221 0.000 0.890 324 E CB 1.075 30.398 29.700 -0.629 0.000 1.004 324 E HN 0.389 nan 8.360 nan 0.000 0.431 325 V N 5.484 125.409 119.914 0.019 0.000 2.394 325 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 325 V C -0.364 175.768 176.094 0.063 0.000 1.031 325 V CA -0.811 61.541 62.300 0.086 0.000 0.881 325 V CB 1.693 33.565 31.823 0.082 0.000 0.982 325 V HN 0.512 nan 8.190 nan 0.000 0.451 326 V N 8.165 128.130 119.914 0.085 0.000 2.259 326 V HA 0.291 4.411 4.120 -0.000 0.000 0.267 326 V C -1.951 174.148 176.094 0.008 0.000 1.051 326 V CA -1.492 60.831 62.300 0.039 0.000 0.830 326 V CB 1.050 32.943 31.823 0.116 0.000 1.080 326 V HN 0.745 nan 8.190 nan 0.000 0.467 327 P HA 0.421 nan 4.420 nan 0.000 0.278 327 P C -1.089 176.108 177.300 -0.170 0.000 1.238 327 P CA -0.235 62.851 63.100 -0.023 0.000 0.794 327 P CB 1.211 32.896 31.700 -0.025 0.000 0.955 328 F N 0.927 120.931 119.950 0.091 0.000 2.578 328 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 328 F C 0.734 176.622 175.800 0.147 0.000 1.094 328 F CA -0.867 57.190 58.000 0.095 0.000 0.923 328 F CB 2.110 41.172 39.000 0.103 0.000 1.230 328 F HN 0.141 nan 8.300 nan 0.000 0.450 329 R N 1.862 122.549 120.500 0.312 0.000 2.549 329 R HA 0.520 4.860 4.340 -0.000 0.000 0.267 329 R C -0.458 176.042 176.300 0.334 0.000 1.045 329 R CA -1.149 55.099 56.100 0.246 0.000 1.115 329 R CB 0.692 31.031 30.300 0.065 0.000 1.121 329 R HN 0.631 nan 8.270 nan 0.000 0.543 330 M N 2.570 122.388 119.600 0.363 0.000 2.453 330 M HA -0.024 4.456 4.480 -0.000 0.000 0.420 330 M C -1.243 175.183 176.300 0.210 0.000 1.649 330 M CA 0.703 56.166 55.300 0.272 0.000 0.937 330 M CB -0.309 32.444 32.600 0.255 0.000 2.111 330 M HN 0.197 nan 8.290 nan 0.000 0.497 331 V N 6.845 126.864 119.914 0.175 0.000 2.389 331 V HA 0.343 4.463 4.120 -0.000 0.000 0.264 331 V C 0.591 176.815 176.094 0.217 0.000 1.049 331 V CA -0.140 62.254 62.300 0.157 0.000 0.932 331 V CB 0.534 32.377 31.823 0.034 0.000 1.011 331 V HN 0.955 nan 8.190 nan 0.000 0.475 332 T N 4.267 118.955 114.554 0.224 0.000 2.927 332 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 332 T C -1.212 173.552 174.700 0.107 0.000 1.040 332 T CA -0.435 61.799 62.100 0.224 0.000 1.010 332 T CB 1.343 70.287 68.868 0.127 0.000 1.177 332 T HN 0.466 nan 8.240 nan 0.000 0.546 333 Y N 1.708 121.880 120.300 -0.214 0.000 2.334 333 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 333 Y C -0.901 174.725 175.900 -0.457 0.000 1.130 333 Y CA -1.314 56.396 58.100 -0.650 0.000 1.163 333 Y CB 0.646 38.663 38.460 -0.739 0.000 1.207 333 Y HN 0.440 nan 8.280 nan 0.000 0.471 334 L N 9.404 129.833 121.223 -1.322 0.000 2.337 334 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 334 L C -2.007 174.066 176.870 -1.329 0.000 1.018 334 L CA -1.854 52.400 54.840 -0.977 0.000 0.876 334 L CB 1.475 43.215 42.059 -0.532 0.000 1.236 334 L HN 0.526 nan 8.230 nan 0.000 0.436 335 P HA -0.196 nan 4.420 nan 0.000 0.213 335 P C 0.769 177.815 177.300 -0.424 0.000 1.176 335 P CA 1.364 64.031 63.100 -0.721 0.000 0.919 335 P CB 0.293 31.743 31.700 -0.416 0.000 0.791 336 D N -0.679 119.527 120.400 -0.322 0.000 2.182 336 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 336 D C 1.510 177.698 176.300 -0.186 0.000 0.986 336 D CA 1.143 55.020 54.000 -0.205 0.000 0.847 336 D CB -0.479 40.222 40.800 -0.166 0.000 0.942 336 D HN 0.431 nan 8.370 nan 0.000 0.467 337 E N 0.052 120.106 120.200 -0.243 0.000 2.481 337 E HA -0.010 4.340 4.350 -0.000 0.000 0.198 337 E C -0.368 176.128 176.600 -0.173 0.000 1.027 337 E CA -0.191 56.102 56.400 -0.178 0.000 0.900 337 E CB 0.445 30.044 29.700 -0.168 0.000 0.993 337 E HN -0.023 nan 8.360 nan 0.000 0.482 338 D N 1.892 122.138 120.400 -0.256 0.000 2.890 338 D HA -0.206 4.434 4.640 -0.000 0.000 0.226 338 D C -0.713 175.575 176.300 -0.020 0.000 1.207 338 D CA 1.243 55.177 54.000 -0.111 0.000 0.764 338 D CB -0.765 40.049 40.800 0.023 0.000 0.948 338 D HN 0.389 nan 8.370 nan 0.000 0.404 339 R N -0.410 120.002 120.500 -0.148 0.000 2.765 339 R HA 0.587 4.927 4.340 -0.000 0.000 0.277 339 R C -1.473 174.771 176.300 -0.095 0.000 1.028 339 R CA -1.027 55.081 56.100 0.012 0.000 0.860 339 R CB 0.347 30.645 30.300 -0.003 0.000 1.270 339 R HN -0.057 nan 8.270 nan 0.000 0.484 340 Y N 0.129 120.473 120.300 0.074 0.000 2.488 340 Y HA 0.899 5.449 4.550 -0.000 0.000 0.325 340 Y C 0.194 176.104 175.900 0.017 0.000 1.204 340 Y CA 0.181 58.323 58.100 0.069 0.000 1.229 340 Y CB 2.505 41.007 38.460 0.069 0.000 1.274 340 Y HN 0.999 nan 8.280 nan 0.000 0.493 341 A N 1.616 124.543 122.820 0.179 0.000 2.590 341 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 341 A C -3.233 174.432 177.584 0.135 0.000 1.046 341 A CA -1.635 50.475 52.037 0.123 0.000 0.684 341 A CB 0.796 19.828 19.000 0.052 0.000 1.279 341 A HN 0.395 nan 8.150 nan 0.000 0.415 342 P HA 0.209 nan 4.420 nan 0.000 0.268 342 P C 0.944 178.310 177.300 0.110 0.000 1.204 342 P CA -0.171 63.038 63.100 0.181 0.000 0.768 342 P CB 0.507 32.337 31.700 0.217 0.000 0.842 343 I N 3.858 124.496 120.570 0.114 0.000 2.335 343 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 343 I C 1.456 177.599 176.117 0.043 0.000 1.129 343 I CA 1.786 63.131 61.300 0.076 0.000 1.402 343 I CB -0.547 37.514 38.000 0.101 0.000 1.069 343 I HN 0.368 nan 8.210 nan 0.000 0.424 344 D N -0.504 119.917 120.400 0.035 0.000 2.371 344 D HA -0.197 4.443 4.640 -0.000 0.000 0.221 344 D C 1.575 177.873 176.300 -0.003 0.000 0.986 344 D CA 0.886 54.885 54.000 -0.002 0.000 0.899 344 D CB -0.489 40.290 40.800 -0.036 0.000 0.902 344 D HN 0.550 nan 8.370 nan 0.000 0.530 345 Q N 0.014 119.822 119.800 0.012 0.000 2.247 345 Q HA 0.263 4.603 4.340 -0.000 0.000 0.211 345 Q C 0.794 176.792 176.000 -0.004 0.000 0.861 345 Q CA -0.087 55.718 55.803 0.004 0.000 0.949 345 Q CB 1.130 29.878 28.738 0.018 0.000 1.115 345 Q HN 0.527 nan 8.270 nan 0.000 0.507 346 I N -2.905 117.662 120.570 -0.005 0.000 2.797 346 I HA 0.505 4.675 4.170 -0.000 0.000 0.307 346 I C -0.779 175.326 176.117 -0.019 0.000 1.033 346 I CA -1.119 60.169 61.300 -0.019 0.000 1.071 346 I CB 1.911 39.892 38.000 -0.031 0.000 1.255 346 I HN -0.288 nan 8.210 nan 0.000 0.445 347 D N 3.620 124.004 120.400 -0.027 0.000 2.441 347 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 347 D C 1.197 177.481 176.300 -0.027 0.000 1.156 347 D CA -0.290 53.696 54.000 -0.024 0.000 0.896 347 D CB 1.046 41.831 40.800 -0.026 0.000 1.028 347 D HN 0.723 nan 8.370 nan 0.000 0.509 348 T N 0.102 114.646 114.554 -0.018 0.000 3.320 348 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 348 T C 1.240 175.928 174.700 -0.020 0.000 1.187 348 T CA 0.776 62.865 62.100 -0.018 0.000 1.038 348 T CB -0.094 68.773 68.868 -0.003 0.000 0.939 348 T HN 0.224 nan 8.240 nan 0.000 0.550 349 T N 1.830 116.371 114.554 -0.022 0.000 3.044 349 T HA 0.119 4.469 4.350 -0.000 0.000 0.237 349 T C 1.514 176.197 174.700 -0.028 0.000 1.001 349 T CA 0.340 62.427 62.100 -0.021 0.000 1.160 349 T CB 0.081 68.939 68.868 -0.017 0.000 0.889 349 T HN 0.637 nan 8.240 nan 0.000 0.442 350 K N 2.314 122.694 120.400 -0.032 0.000 2.410 350 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 350 K C 0.120 176.690 176.600 -0.051 0.000 1.023 350 K CA -0.126 56.139 56.287 -0.038 0.000 1.149 350 K CB 0.138 32.617 32.500 -0.034 0.000 0.859 350 K HN 0.344 nan 8.250 nan 0.000 0.514 351 T N -1.550 112.970 114.554 -0.058 0.000 2.952 351 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 351 T C -1.206 173.440 174.700 -0.090 0.000 1.064 351 T CA -0.972 61.078 62.100 -0.082 0.000 1.008 351 T CB 2.227 71.041 68.868 -0.090 0.000 1.078 351 T HN 0.235 nan 8.240 nan 0.000 0.459 352 R N 1.986 122.416 120.500 -0.117 0.000 2.349 352 R HA 0.641 4.981 4.340 -0.000 0.000 0.299 352 R C -0.050 176.147 176.300 -0.171 0.000 1.027 352 R CA -0.326 55.700 56.100 -0.122 0.000 0.958 352 R CB 0.828 31.055 30.300 -0.122 0.000 1.047 352 R HN 0.960 nan 8.270 nan 0.000 0.468 353 T N 1.356 115.831 114.554 -0.131 0.000 2.932 353 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 353 T C -0.300 174.341 174.700 -0.099 0.000 1.039 353 T CA -0.906 61.107 62.100 -0.144 0.000 1.024 353 T CB 1.399 70.226 68.868 -0.068 0.000 1.090 353 T HN 0.376 nan 8.240 nan 0.000 0.496 354 L N 1.732 122.905 121.223 -0.083 0.000 2.422 354 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 354 L C -0.670 176.319 176.870 0.199 0.000 0.984 354 L CA -0.895 53.960 54.840 0.025 0.000 0.819 354 L CB 2.241 44.252 42.059 -0.080 0.000 1.330 354 L HN 0.863 nan 8.230 nan 0.000 0.410 355 N N 3.389 122.245 118.700 0.260 0.000 2.503 355 N HA 0.385 5.125 4.740 -0.000 0.000 0.287 355 N C -1.721 173.930 175.510 0.234 0.000 1.096 355 N CA -0.440 52.801 53.050 0.318 0.000 0.936 355 N CB 2.034 40.657 38.487 0.226 0.000 1.570 355 N HN 0.521 nan 8.380 nan 0.000 0.504 356 I N 3.056 123.745 120.570 0.199 0.000 2.291 356 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 356 I C 1.160 177.260 176.117 -0.029 0.000 1.050 356 I CA -0.405 60.822 61.300 -0.122 0.000 1.245 356 I CB 1.109 38.650 38.000 -0.766 0.000 1.405 356 I HN 0.506 nan 8.210 nan 0.000 0.478 357 S N 4.226 119.932 115.700 0.011 0.000 2.624 357 S HA 0.281 4.751 4.470 -0.000 0.000 0.263 357 S C 1.422 176.049 174.600 0.046 0.000 1.287 357 S CA -0.105 58.139 58.200 0.072 0.000 0.990 357 S CB 1.460 64.700 63.200 0.066 0.000 0.950 357 S HN 0.742 nan 8.310 nan 0.000 0.561 358 G N 0.624 109.485 108.800 0.102 0.000 2.446 358 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 358 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 358 G C 1.289 176.214 174.900 0.042 0.000 1.168 358 G CA 1.344 46.504 45.100 0.099 0.000 0.771 358 G HN 0.761 nan 8.290 nan 0.000 0.551 359 T N 0.857 115.433 114.554 0.037 0.000 2.607 359 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 359 T C 2.185 176.876 174.700 -0.015 0.000 1.049 359 T CA 1.854 63.965 62.100 0.018 0.000 1.162 359 T CB -0.280 68.601 68.868 0.023 0.000 0.863 359 T HN 0.439 nan 8.240 nan 0.000 0.424 360 E N 0.914 121.093 120.200 -0.035 0.000 2.070 360 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 360 E C 2.000 178.523 176.600 -0.128 0.000 1.004 360 E CA 1.059 57.409 56.400 -0.082 0.000 0.805 360 E CB -0.669 28.968 29.700 -0.104 0.000 0.744 360 E HN 0.379 nan 8.360 nan 0.000 0.451 361 L N 1.330 122.464 121.223 -0.149 0.000 2.017 361 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 361 L C 2.611 179.435 176.870 -0.077 0.000 1.073 361 L CA 2.503 57.242 54.840 -0.168 0.000 0.745 361 L CB -0.825 41.160 42.059 -0.123 0.000 0.894 361 L HN 0.268 nan 8.230 nan 0.000 0.432 362 R N -0.202 120.281 120.500 -0.029 0.000 2.113 362 R HA -0.283 4.057 4.340 -0.000 0.000 0.244 362 R C 2.418 178.698 176.300 -0.034 0.000 1.142 362 R CA 2.189 58.282 56.100 -0.012 0.000 0.953 362 R CB -0.855 29.450 30.300 0.007 0.000 0.860 362 R HN 0.423 nan 8.270 nan 0.000 0.438 363 R N 0.544 121.017 120.500 -0.046 0.000 2.080 363 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 363 R C 2.547 178.803 176.300 -0.073 0.000 1.137 363 R CA 2.001 58.068 56.100 -0.055 0.000 0.943 363 R CB -0.156 30.111 30.300 -0.054 0.000 0.846 363 R HN 0.354 nan 8.270 nan 0.000 0.431 364 R N 0.409 120.853 120.500 -0.093 0.000 2.083 364 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 364 R C 2.479 178.728 176.300 -0.086 0.000 1.137 364 R CA 1.582 57.620 56.100 -0.103 0.000 0.951 364 R CB -0.670 29.544 30.300 -0.143 0.000 0.851 364 R HN 0.315 nan 8.270 nan 0.000 0.434 365 L N 0.302 121.482 121.223 -0.073 0.000 2.127 365 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 365 L C 2.756 179.590 176.870 -0.061 0.000 1.089 365 L CA 1.298 56.106 54.840 -0.054 0.000 0.757 365 L CB -0.341 41.699 42.059 -0.031 0.000 0.899 365 L HN 0.190 nan 8.230 nan 0.000 0.434 366 R N -0.080 120.380 120.500 -0.068 0.000 2.240 366 R HA -0.057 4.283 4.340 -0.000 0.000 0.203 366 R C 1.767 177.997 176.300 -0.118 0.000 1.011 366 R CA 0.919 56.967 56.100 -0.086 0.000 1.007 366 R CB 0.299 30.555 30.300 -0.073 0.000 0.911 366 R HN 0.392 nan 8.270 nan 0.000 0.468 367 V N -4.333 115.518 119.914 -0.104 0.000 3.643 367 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 367 V C 0.870 176.906 176.094 -0.096 0.000 1.351 367 V CA 0.502 62.735 62.300 -0.111 0.000 1.073 367 V CB 0.576 32.342 31.823 -0.096 0.000 0.863 367 V HN 0.283 nan 8.190 nan 0.000 0.436 368 G N 0.128 108.877 108.800 -0.085 0.000 2.143 368 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.248 368 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.248 368 G C 0.613 175.473 174.900 -0.067 0.000 0.991 368 G CA 0.183 45.240 45.100 -0.071 0.000 0.689 368 G HN 1.451 nan 8.290 nan 0.000 0.522 369 G N -0.579 108.176 108.800 -0.075 0.000 2.594 369 G HA2 0.486 4.446 3.960 -0.000 0.000 0.243 369 G HA3 0.486 4.446 3.960 -0.000 0.000 0.243 369 G C 0.067 174.918 174.900 -0.082 0.000 1.229 369 G CA -0.004 45.050 45.100 -0.076 0.000 0.843 369 G HN 0.352 nan 8.290 nan 0.000 0.578 370 E N -0.932 119.219 120.200 -0.080 0.000 2.366 370 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 370 E C -0.399 176.119 176.600 -0.137 0.000 1.051 370 E CA -0.176 56.171 56.400 -0.088 0.000 0.884 370 E CB 1.109 30.768 29.700 -0.068 0.000 1.006 370 E HN 0.175 nan 8.360 nan 0.000 0.417 371 I N 5.368 125.846 120.570 -0.153 0.000 2.382 371 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 371 I C -2.172 173.785 176.117 -0.267 0.000 1.002 371 I CA -2.418 58.737 61.300 -0.241 0.000 1.135 371 I CB 1.343 39.238 38.000 -0.174 0.000 1.288 371 I HN 0.431 nan 8.210 nan 0.000 0.448 372 P HA -0.035 nan 4.420 nan 0.000 0.263 372 P C 0.704 177.717 177.300 -0.479 0.000 1.168 372 P CA 0.129 62.895 63.100 -0.557 0.000 0.759 372 P CB 0.617 31.543 31.700 -1.291 0.000 0.782 373 E N 2.501 122.562 120.200 -0.233 0.000 2.160 373 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 373 E C 1.744 178.252 176.600 -0.152 0.000 0.991 373 E CA 1.422 57.745 56.400 -0.128 0.000 0.810 373 E CB -0.256 29.434 29.700 -0.016 0.000 0.742 373 E HN 0.742 nan 8.360 nan 0.000 0.466 374 W N -0.140 121.076 121.300 -0.140 0.000 2.519 374 W HA -0.049 4.611 4.660 -0.000 0.000 0.266 374 W C 1.682 178.076 176.519 -0.209 0.000 1.253 374 W CA -0.057 57.131 57.345 -0.261 0.000 1.274 374 W CB -0.978 28.152 29.460 -0.550 0.000 1.114 374 W HN -0.093 nan 8.180 nan 0.000 0.596 375 F N 2.289 121.712 119.950 -0.879 0.000 2.074 375 F HA 0.107 4.634 4.527 -0.000 0.000 0.293 375 F C 1.353 176.971 175.800 -0.302 0.000 1.116 375 F CA 1.876 59.451 58.000 -0.709 0.000 1.212 375 F CB -0.405 37.977 39.000 -1.030 0.000 0.998 375 F HN -0.181 nan 8.300 nan 0.000 0.471 376 S N -2.425 113.078 115.700 -0.329 0.000 2.697 376 S HA 0.446 4.916 4.470 -0.000 0.000 0.289 376 S C -1.586 172.929 174.600 -0.141 0.000 1.149 376 S CA -0.661 57.420 58.200 -0.198 0.000 0.850 376 S CB 0.407 63.683 63.200 0.126 0.000 1.151 376 S HN 0.028 nan 8.310 nan 0.000 0.491 377 Y N 2.391 122.679 120.300 -0.021 0.000 2.346 377 Y HA 0.269 4.819 4.550 -0.000 0.000 0.330 377 Y C -1.035 174.864 175.900 -0.001 0.000 1.178 377 Y CA -1.431 56.659 58.100 -0.016 0.000 1.331 377 Y CB 0.295 38.742 38.460 -0.022 0.000 1.253 377 Y HN 0.527 nan 8.280 nan 0.000 0.529 378 P HA -0.221 nan 4.420 nan 0.000 0.216 378 P C 0.459 177.803 177.300 0.073 0.000 1.153 378 P CA 1.868 65.011 63.100 0.072 0.000 0.858 378 P CB 0.411 32.140 31.700 0.049 0.000 0.789 379 E N -0.064 120.187 120.200 0.085 0.000 2.110 379 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 379 E C 2.204 178.829 176.600 0.040 0.000 0.988 379 E CA 0.723 57.152 56.400 0.048 0.000 0.804 379 E CB -1.490 28.227 29.700 0.028 0.000 0.745 379 E HN 0.088 nan 8.360 nan 0.000 0.458 380 V N 0.673 120.628 119.914 0.069 0.000 2.261 380 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 380 V C 2.243 178.374 176.094 0.062 0.000 1.047 380 V CA 1.628 63.958 62.300 0.051 0.000 1.015 380 V CB -0.495 31.383 31.823 0.091 0.000 0.642 380 V HN 0.165 nan 8.190 nan 0.000 0.446 381 V N -0.159 119.810 119.914 0.092 0.000 2.392 381 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 381 V C 2.387 178.503 176.094 0.036 0.000 1.059 381 V CA 2.258 64.603 62.300 0.077 0.000 1.051 381 V CB -0.822 31.036 31.823 0.059 0.000 0.658 381 V HN 0.533 nan 8.190 nan 0.000 0.455 382 K N 0.067 120.484 120.400 0.027 0.000 2.026 382 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 382 K C 2.130 178.733 176.600 0.005 0.000 1.048 382 K CA 1.724 58.018 56.287 0.012 0.000 0.929 382 K CB -0.227 32.280 32.500 0.012 0.000 0.713 382 K HN 0.429 nan 8.250 nan 0.000 0.439 383 I N 1.213 121.784 120.570 0.002 0.000 2.286 383 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 383 I C 2.215 178.325 176.117 -0.013 0.000 1.115 383 I CA 0.997 62.291 61.300 -0.011 0.000 1.392 383 I CB -0.164 37.820 38.000 -0.027 0.000 1.065 383 I HN 0.194 nan 8.210 nan 0.000 0.418 384 L N 0.132 121.354 121.223 -0.001 0.000 2.027 384 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 384 L C 2.798 179.668 176.870 0.000 0.000 1.074 384 L CA 1.415 56.257 54.840 0.004 0.000 0.745 384 L CB -0.556 41.527 42.059 0.041 0.000 0.898 384 L HN 0.171 nan 8.230 nan 0.000 0.433 385 R N -0.107 120.394 120.500 0.001 0.000 2.105 385 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 385 R C 2.155 178.448 176.300 -0.012 0.000 1.135 385 R CA 1.342 57.437 56.100 -0.008 0.000 0.967 385 R CB -0.276 30.018 30.300 -0.010 0.000 0.861 385 R HN 0.423 nan 8.270 nan 0.000 0.442 386 E N 0.265 120.459 120.200 -0.010 0.000 2.097 386 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 386 E C 1.569 178.159 176.600 -0.016 0.000 1.000 386 E CA 1.845 58.237 56.400 -0.013 0.000 0.804 386 E CB 0.093 29.786 29.700 -0.012 0.000 0.740 386 E HN 0.346 nan 8.360 nan 0.000 0.454 387 S N -0.782 114.908 115.700 -0.017 0.000 2.540 387 S HA 0.159 4.629 4.470 -0.000 0.000 0.218 387 S C 0.434 175.024 174.600 -0.016 0.000 0.977 387 S CA -0.440 57.749 58.200 -0.019 0.000 0.918 387 S CB 0.376 63.564 63.200 -0.021 0.000 0.806 387 S HN 0.063 nan 8.310 nan 0.000 0.496 388 N N 3.019 121.712 118.700 -0.013 0.000 2.711 388 N HA 0.262 5.002 4.740 -0.000 0.000 0.263 388 N C -3.179 172.321 175.510 -0.017 0.000 1.667 388 N CA -0.741 52.302 53.050 -0.011 0.000 0.785 388 N CB 1.826 40.310 38.487 -0.006 0.000 1.231 388 N HN 0.349 nan 8.380 nan 0.000 0.503 389 P HA 0.157 nan 4.420 nan 0.000 0.269 389 P C -2.642 174.631 177.300 -0.045 0.000 1.215 389 P CA -0.650 62.435 63.100 -0.026 0.000 0.780 389 P CB 0.357 32.047 31.700 -0.016 0.000 0.898 390 P HA 0.133 nan 4.420 nan 0.000 0.274 390 P C 1.144 178.362 177.300 -0.136 0.000 1.237 390 P CA -0.298 62.745 63.100 -0.094 0.000 0.793 390 P CB 0.732 32.382 31.700 -0.083 0.000 0.977 391 R N 1.786 122.147 120.500 -0.231 0.000 2.134 391 R HA -0.144 4.196 4.340 -0.000 0.000 0.248 391 R C -0.521 175.592 176.300 -0.311 0.000 1.143 391 R CA 2.204 58.049 56.100 -0.426 0.000 0.957 391 R CB -2.602 27.317 30.300 -0.634 0.000 0.867 391 R HN 0.550 nan 8.270 nan 0.000 0.441 392 P HA -0.114 nan 4.420 nan 0.000 0.229 392 P C 0.467 177.770 177.300 0.005 0.000 1.150 392 P CA 1.243 64.298 63.100 -0.075 0.000 0.765 392 P CB 0.112 31.771 31.700 -0.067 0.000 0.783 393 K N -1.104 119.288 120.400 -0.013 0.000 2.380 393 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 393 K C 1.114 177.747 176.600 0.055 0.000 1.070 393 K CA 0.087 56.388 56.287 0.024 0.000 1.040 393 K CB 0.398 32.898 32.500 -0.000 0.000 0.903 393 K HN 0.355 nan 8.250 nan 0.000 0.549 394 Q N 0.261 120.102 119.800 0.069 0.000 2.417 394 Q HA 0.292 4.632 4.340 -0.000 0.000 0.241 394 Q C 0.491 176.681 176.000 0.318 0.000 1.008 394 Q CA -0.135 55.765 55.803 0.162 0.000 0.901 394 Q CB 0.787 29.607 28.738 0.137 0.000 1.259 394 Q HN 0.130 nan 8.270 nan 0.000 0.489 395 G N 0.413 109.364 108.800 0.251 0.000 2.488 395 G HA2 0.643 4.603 3.960 -0.000 0.000 0.318 395 G HA3 0.643 4.603 3.960 -0.000 0.000 0.318 395 G C -1.015 174.041 174.900 0.261 0.000 1.188 395 G CA -0.371 44.805 45.100 0.127 0.000 0.944 395 G HN 0.554 nan 8.290 nan 0.000 0.495 396 F N -2.074 117.883 119.950 0.012 0.000 2.877 396 F HA 0.810 5.337 4.527 -0.000 0.000 0.319 396 F C -0.800 175.005 175.800 0.008 0.000 1.174 396 F CA -1.507 56.464 58.000 -0.047 0.000 0.903 396 F CB 1.581 40.315 39.000 -0.443 0.000 1.357 396 F HN 0.620 nan 8.300 nan 0.000 0.472 397 S N 1.136 117.065 115.700 0.381 0.000 2.546 397 S HA 0.783 5.253 4.470 -0.000 0.000 0.272 397 S C -1.844 173.035 174.600 0.464 0.000 1.140 397 S CA -0.593 57.787 58.200 0.300 0.000 0.920 397 S CB 1.103 64.420 63.200 0.194 0.000 1.083 397 S HN 0.609 nan 8.310 nan 0.000 0.476 398 I N 4.447 125.279 120.570 0.438 0.000 2.378 398 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 398 I C -0.456 175.817 176.117 0.260 0.000 0.992 398 I CA -0.731 60.788 61.300 0.365 0.000 1.154 398 I CB 1.412 39.661 38.000 0.415 0.000 1.315 398 I HN 0.325 nan 8.210 nan 0.000 0.448 399 V N 6.725 126.743 119.914 0.175 0.000 2.384 399 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 399 V C 0.414 176.538 176.094 0.049 0.000 1.020 399 V CA -0.761 61.604 62.300 0.108 0.000 0.850 399 V CB 1.850 33.676 31.823 0.005 0.000 0.987 399 V HN 0.408 nan 8.190 nan 0.000 0.436 400 L N 5.283 126.539 121.223 0.056 0.000 2.515 400 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 400 L C 1.388 178.251 176.870 -0.012 0.000 1.131 400 L CA 0.159 55.013 54.840 0.023 0.000 0.905 400 L CB -0.217 41.859 42.059 0.029 0.000 1.246 400 L HN 0.849 nan 8.230 nan 0.000 0.463 401 G N 2.490 111.270 108.800 -0.032 0.000 2.670 401 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.233 401 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.233 401 G C 0.888 175.761 174.900 -0.044 0.000 1.251 401 G CA -0.366 44.701 45.100 -0.055 0.000 0.849 401 G HN 0.670 nan 8.290 nan 0.000 0.588 402 N N -0.127 118.541 118.700 -0.054 0.000 2.244 402 N HA -0.145 4.594 4.740 -0.000 0.000 0.183 402 N C 2.688 178.180 175.510 -0.029 0.000 1.016 402 N CA 1.403 54.430 53.050 -0.039 0.000 0.866 402 N CB -0.153 38.308 38.487 -0.043 0.000 0.980 402 N HN 0.578 nan 8.380 nan 0.000 0.430 403 S N 0.511 116.193 115.700 -0.031 0.000 2.423 403 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 403 S C 0.971 175.558 174.600 -0.022 0.000 1.014 403 S CA 0.063 58.248 58.200 -0.024 0.000 0.965 403 S CB -0.334 62.852 63.200 -0.024 0.000 0.785 403 S HN 0.101 nan 8.310 nan 0.000 0.495 404 L N 2.168 123.377 121.223 -0.023 0.000 2.628 404 L HA -0.002 4.338 4.340 -0.000 0.000 0.292 404 L C 1.363 178.221 176.870 -0.020 0.000 1.250 404 L CA 1.134 55.962 54.840 -0.021 0.000 0.892 404 L CB 0.019 42.067 42.059 -0.018 0.000 1.138 404 L HN 0.381 nan 8.230 nan 0.000 0.502 405 T N 1.978 116.519 114.554 -0.022 0.000 3.003 405 T HA 0.128 4.478 4.350 -0.000 0.000 0.261 405 T C 0.561 175.246 174.700 -0.025 0.000 1.003 405 T CA -0.105 61.981 62.100 -0.022 0.000 0.917 405 T CB 0.282 69.136 68.868 -0.023 0.000 1.084 405 T HN 0.452 nan 8.240 nan 0.000 0.522 406 V N 0.631 120.529 119.914 -0.027 0.000 3.385 406 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 406 V C 0.676 176.754 176.094 -0.026 0.000 1.082 406 V CA -1.008 61.274 62.300 -0.030 0.000 1.085 406 V CB 0.917 32.720 31.823 -0.033 0.000 1.152 406 V HN 0.165 nan 8.190 nan 0.000 0.465 407 S N 0.394 116.077 115.700 -0.027 0.000 2.498 407 S HA 0.208 4.678 4.470 -0.000 0.000 0.281 407 S C 1.112 175.697 174.600 -0.024 0.000 1.265 407 S CA -0.005 58.180 58.200 -0.026 0.000 1.071 407 S CB 0.005 63.188 63.200 -0.027 0.000 0.894 407 S HN 0.785 nan 8.310 nan 0.000 0.491 408 R N 3.407 123.894 120.500 -0.021 0.000 2.092 408 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 408 R C 2.179 178.467 176.300 -0.019 0.000 1.119 408 R CA 1.721 57.811 56.100 -0.017 0.000 0.970 408 R CB -0.129 30.162 30.300 -0.015 0.000 0.864 408 R HN 0.740 nan 8.270 nan 0.000 0.440 409 E N 0.362 120.548 120.200 -0.023 0.000 2.038 409 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 409 E C 2.160 178.742 176.600 -0.031 0.000 1.000 409 E CA 0.984 57.369 56.400 -0.026 0.000 0.803 409 E CB 0.038 29.722 29.700 -0.026 0.000 0.750 409 E HN 0.232 nan 8.360 nan 0.000 0.448 410 Q N 0.343 120.124 119.800 -0.033 0.000 2.124 410 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 410 Q C 2.289 178.260 176.000 -0.048 0.000 0.977 410 Q CA 0.797 56.576 55.803 -0.040 0.000 0.850 410 Q CB -0.328 28.388 28.738 -0.037 0.000 0.901 410 Q HN 0.221 nan 8.270 nan 0.000 0.429 411 L N 0.400 121.599 121.223 -0.041 0.000 2.093 411 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 411 L C 2.048 178.885 176.870 -0.056 0.000 1.085 411 L CA 1.546 56.359 54.840 -0.045 0.000 0.755 411 L CB -0.611 41.431 42.059 -0.027 0.000 0.904 411 L HN -0.023 nan 8.230 nan 0.000 0.435 412 S N -0.133 115.545 115.700 -0.037 0.000 2.348 412 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 412 S C 1.953 176.513 174.600 -0.068 0.000 1.033 412 S CA 1.808 59.991 58.200 -0.029 0.000 1.010 412 S CB -0.409 62.789 63.200 -0.003 0.000 0.891 412 S HN 0.495 nan 8.310 nan 0.000 0.442 413 I N 1.824 122.353 120.570 -0.068 0.000 2.226 413 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 413 I C 2.705 178.739 176.117 -0.138 0.000 1.100 413 I CA 1.107 62.355 61.300 -0.087 0.000 1.374 413 I CB -0.565 37.395 38.000 -0.067 0.000 1.057 413 I HN 0.256 nan 8.210 nan 0.000 0.413 414 A N 1.095 123.833 122.820 -0.137 0.000 1.883 414 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 414 A C 2.316 179.723 177.584 -0.294 0.000 1.186 414 A CA 1.567 53.501 52.037 -0.172 0.000 0.624 414 A CB -0.898 18.027 19.000 -0.125 0.000 0.822 414 A HN 0.388 nan 8.150 nan 0.000 0.444 415 L N -1.202 119.820 121.223 -0.336 0.000 2.093 415 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 415 L C 2.538 178.882 176.870 -0.877 0.000 1.085 415 L CA 0.983 55.422 54.840 -0.668 0.000 0.755 415 L CB -0.491 41.297 42.059 -0.451 0.000 0.904 415 L HN 0.473 nan 8.230 nan 0.000 0.435 416 L N -0.542 120.432 121.223 -0.416 0.000 1.961 416 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 416 L C 2.622 179.294 176.870 -0.330 0.000 1.072 416 L CA 1.979 56.657 54.840 -0.271 0.000 0.749 416 L CB -0.720 41.274 42.059 -0.109 0.000 0.889 416 L HN 0.078 nan 8.230 nan 0.000 0.432 417 S N -0.991 114.545 115.700 -0.273 0.000 2.387 417 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 417 S C 1.759 176.148 174.600 -0.352 0.000 1.035 417 S CA 1.714 59.766 58.200 -0.247 0.000 1.014 417 S CB -0.646 62.445 63.200 -0.182 0.000 0.836 417 S HN 0.651 nan 8.310 nan 0.000 0.466 418 T N 1.921 116.185 114.554 -0.483 0.000 2.701 418 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 418 T C 1.410 175.535 174.700 -0.958 0.000 1.040 418 T CA 1.081 62.813 62.100 -0.613 0.000 1.147 418 T CB -0.424 68.109 68.868 -0.558 0.000 0.865 418 T HN 0.305 nan 8.240 nan 0.000 0.426 419 F N 1.451 120.900 119.950 -0.834 0.000 2.161 419 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 419 F C 2.166 177.441 175.800 -0.874 0.000 1.089 419 F CA 0.036 57.405 58.000 -1.051 0.000 1.282 419 F CB -1.404 36.941 39.000 -1.092 0.000 1.010 419 F HN 0.098 nan 8.300 nan 0.000 0.485 420 L N -0.057 120.914 121.223 -0.420 0.000 2.079 420 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 420 L C 2.578 179.374 176.870 -0.123 0.000 1.081 420 L CA 1.732 56.464 54.840 -0.181 0.000 0.752 420 L CB -0.869 41.110 42.059 -0.132 0.000 0.896 420 L HN 0.282 nan 8.230 nan 0.000 0.433 421 Q N -0.921 118.739 119.800 -0.233 0.000 2.291 421 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 421 Q C 2.054 178.138 176.000 0.140 0.000 0.970 421 Q CA 1.397 57.158 55.803 -0.069 0.000 0.876 421 Q CB -0.529 28.158 28.738 -0.084 0.000 0.935 421 Q HN 0.492 nan 8.270 nan 0.000 0.455 422 F N 1.949 121.925 119.950 0.044 0.000 2.186 422 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 422 F C 1.703 177.549 175.800 0.076 0.000 1.090 422 F CA 0.250 58.301 58.000 0.084 0.000 1.307 422 F CB -0.376 38.592 39.000 -0.053 0.000 1.019 422 F HN 0.359 nan 8.300 nan 0.000 0.489 423 G N -0.073 108.896 108.800 0.282 0.000 2.697 423 G HA2 0.030 3.990 3.960 -0.000 0.000 0.240 423 G HA3 0.030 3.990 3.960 -0.000 0.000 0.240 423 G C 0.644 175.674 174.900 0.216 0.000 1.346 423 G CA -0.334 44.894 45.100 0.213 0.000 0.887 423 G HN 1.161 nan 8.290 nan 0.000 0.569 424 G N -2.767 106.125 108.800 0.154 0.000 2.184 424 G HA2 0.446 4.406 3.960 -0.000 0.000 0.206 424 G HA3 0.446 4.406 3.960 -0.000 0.000 0.206 424 G C 1.587 176.561 174.900 0.123 0.000 0.995 424 G CA 0.811 45.986 45.100 0.125 0.000 0.651 424 G HN 3.110 nan 8.290 nan 0.000 0.511 425 G N -0.712 108.169 108.800 0.135 0.000 2.213 425 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 425 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 425 G C 0.386 175.341 174.900 0.092 0.000 0.992 425 G CA 1.055 46.218 45.100 0.105 0.000 0.632 425 G HN 1.199 nan 8.290 nan 0.000 0.511 426 R N -0.160 120.397 120.500 0.094 0.000 2.539 426 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 426 R C -0.476 175.697 176.300 -0.212 0.000 1.077 426 R CA -0.619 55.432 56.100 -0.082 0.000 1.097 426 R CB 0.304 30.502 30.300 -0.170 0.000 1.018 426 R HN 0.226 nan 8.270 nan 0.000 0.483 427 Y N 3.324 123.391 120.300 -0.387 0.000 2.342 427 Y HA 0.305 4.855 4.550 -0.000 0.000 0.334 427 Y C -1.454 174.133 175.900 -0.522 0.000 1.067 427 Y CA -0.332 57.600 58.100 -0.279 0.000 1.128 427 Y CB 0.823 39.215 38.460 -0.113 0.000 1.200 427 Y HN 0.497 nan 8.280 nan 0.000 0.464 428 Y N 4.362 124.504 120.300 -0.263 0.000 2.509 428 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 428 Y C -0.412 175.399 175.900 -0.149 0.000 1.038 428 Y CA -1.081 56.953 58.100 -0.109 0.000 1.089 428 Y CB 2.124 40.595 38.460 0.019 0.000 1.241 428 Y HN 0.464 nan 8.280 nan 0.000 0.468 429 K N 2.357 122.828 120.400 0.118 0.000 2.557 429 K HA 0.417 4.737 4.320 -0.000 0.000 0.261 429 K C -1.995 174.669 176.600 0.106 0.000 0.932 429 K CA -0.655 55.677 56.287 0.076 0.000 0.829 429 K CB 1.488 34.010 32.500 0.036 0.000 1.358 429 K HN 0.567 nan 8.250 nan 0.000 0.430 430 I N 4.266 124.896 120.570 0.101 0.000 2.337 430 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 430 I C -0.340 175.864 176.117 0.145 0.000 1.046 430 I CA -0.163 61.203 61.300 0.111 0.000 1.324 430 I CB -0.219 37.814 38.000 0.056 0.000 1.409 430 I HN 0.500 nan 8.210 nan 0.000 0.494 431 F N 6.549 126.500 119.950 0.001 0.000 2.347 431 F HA 0.356 4.883 4.527 -0.000 0.000 0.366 431 F C 0.460 176.285 175.800 0.043 0.000 1.107 431 F CA -0.623 57.376 58.000 -0.002 0.000 1.058 431 F CB 0.731 39.715 39.000 -0.028 0.000 1.236 431 F HN 0.449 nan 8.300 nan 0.000 0.456 432 E N 4.620 124.576 120.200 -0.407 0.000 2.167 432 E HA 0.100 4.450 4.350 -0.000 0.000 0.284 432 E C 0.001 176.231 176.600 -0.618 0.000 1.016 432 E CA -0.147 56.004 56.400 -0.415 0.000 0.817 432 E CB 0.629 30.163 29.700 -0.276 0.000 1.080 432 E HN 0.784 nan 8.360 nan 0.000 0.397 433 H N 2.054 120.946 119.070 -0.297 0.000 2.582 433 H HA 0.204 4.760 4.556 -0.000 0.000 0.269 433 H C 0.154 175.427 175.328 -0.092 0.000 0.962 433 H CA 0.070 55.979 56.048 -0.232 0.000 1.230 433 H CB -0.065 29.708 29.762 0.018 0.000 1.445 433 H HN 0.543 nan 8.280 nan 0.000 0.528 434 N N 0.707 119.255 118.700 -0.254 0.000 2.710 434 N HA -0.321 4.419 4.740 -0.000 0.000 0.249 434 N C -0.437 175.164 175.510 0.152 0.000 1.059 434 N CA 0.622 53.639 53.050 -0.056 0.000 0.720 434 N CB -1.142 37.306 38.487 -0.067 0.000 0.983 434 N HN 0.590 nan 8.380 nan 0.000 0.544 435 N N -1.546 117.443 118.700 0.481 0.000 2.765 435 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 435 N C -1.135 174.467 175.510 0.153 0.000 1.063 435 N CA 1.575 54.820 53.050 0.325 0.000 0.862 435 N CB -0.342 38.276 38.487 0.218 0.000 1.145 435 N HN 0.519 nan 8.380 nan 0.000 0.581 436 K N 0.058 120.533 120.400 0.124 0.000 2.316 436 K HA 0.125 4.445 4.320 -0.000 0.000 0.289 436 K C 1.615 178.239 176.600 0.041 0.000 1.070 436 K CA 0.506 56.829 56.287 0.060 0.000 0.928 436 K CB 0.657 33.180 32.500 0.039 0.000 1.039 436 K HN 0.307 nan 8.250 nan 0.000 0.480 437 T N 0.152 114.712 114.554 0.010 0.000 2.849 437 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 437 T C 1.324 176.021 174.700 -0.005 0.000 1.066 437 T CA 1.459 63.544 62.100 -0.026 0.000 1.130 437 T CB -0.222 68.627 68.868 -0.032 0.000 0.864 437 T HN 0.708 nan 8.240 nan 0.000 0.481 438 E N 1.089 121.298 120.200 0.016 0.000 2.333 438 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 438 E C 2.065 178.712 176.600 0.078 0.000 1.007 438 E CA 0.848 57.265 56.400 0.029 0.000 0.845 438 E CB -0.467 29.249 29.700 0.026 0.000 0.766 438 E HN 0.494 nan 8.360 nan 0.000 0.507 439 L N 0.167 121.457 121.223 0.111 0.000 2.286 439 L HA 0.065 4.405 4.340 -0.000 0.000 0.203 439 L C 2.381 179.443 176.870 0.320 0.000 1.068 439 L CA 0.130 55.127 54.840 0.262 0.000 0.811 439 L CB -0.212 41.931 42.059 0.140 0.000 0.989 439 L HN 0.097 nan 8.230 nan 0.000 0.467 440 L N 0.300 121.591 121.223 0.113 0.000 2.081 440 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 440 L C 2.632 179.432 176.870 -0.117 0.000 1.080 440 L CA 1.690 56.474 54.840 -0.094 0.000 0.754 440 L CB -0.648 41.209 42.059 -0.337 0.000 0.893 440 L HN 0.392 nan 8.230 nan 0.000 0.433 441 S N -0.931 114.732 115.700 -0.060 0.000 2.603 441 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 441 S C 1.632 176.194 174.600 -0.063 0.000 0.972 441 S CA 0.462 58.617 58.200 -0.075 0.000 0.935 441 S CB -0.241 62.925 63.200 -0.057 0.000 0.769 441 S HN 0.420 nan 8.310 nan 0.000 0.536 442 L N 0.109 121.325 121.223 -0.012 0.000 2.513 442 L HA 0.335 4.675 4.340 -0.000 0.000 0.222 442 L C 2.065 178.863 176.870 -0.121 0.000 1.096 442 L CA 0.095 54.890 54.840 -0.075 0.000 0.857 442 L CB -0.334 41.751 42.059 0.043 0.000 1.026 442 L HN 0.254 nan 8.230 nan 0.000 0.469 443 I N 0.007 120.506 120.570 -0.119 0.000 2.145 443 I HA -0.351 3.819 4.170 -0.000 0.000 0.244 443 I C 2.520 178.597 176.117 -0.067 0.000 1.075 443 I CA 1.393 62.610 61.300 -0.138 0.000 1.332 443 I CB -0.214 37.721 38.000 -0.109 0.000 1.033 443 I HN 0.383 nan 8.210 nan 0.000 0.410 444 Q N 0.070 119.819 119.800 -0.084 0.000 2.311 444 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 444 Q C 1.683 177.626 176.000 -0.093 0.000 0.954 444 Q CA 1.040 56.804 55.803 -0.065 0.000 0.885 444 Q CB -0.253 28.447 28.738 -0.063 0.000 0.963 444 Q HN 0.532 nan 8.270 nan 0.000 0.471 445 D N -0.405 119.895 120.400 -0.167 0.000 2.117 445 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 445 D C 1.700 177.822 176.300 -0.297 0.000 0.982 445 D CA 0.839 54.680 54.000 -0.264 0.000 0.828 445 D CB -0.223 40.342 40.800 -0.392 0.000 0.967 445 D HN 0.238 nan 8.370 nan 0.000 0.464 446 F N 0.918 120.750 119.950 -0.196 0.000 2.146 446 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 446 F C 2.512 178.212 175.800 -0.166 0.000 1.096 446 F CA 0.466 58.342 58.000 -0.207 0.000 1.275 446 F CB -0.161 38.668 39.000 -0.285 0.000 1.008 446 F HN -0.117 nan 8.300 nan 0.000 0.480 447 I N -0.250 120.348 120.570 0.047 0.000 2.226 447 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 447 I C 2.700 178.823 176.117 0.010 0.000 1.100 447 I CA 1.542 62.852 61.300 0.016 0.000 1.374 447 I CB -1.123 36.894 38.000 0.028 0.000 1.057 447 I HN 0.204 nan 8.210 nan 0.000 0.413 448 G N -0.271 108.514 108.800 -0.024 0.000 2.448 448 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 448 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 448 G C 1.600 176.471 174.900 -0.049 0.000 1.127 448 G CA 0.693 45.770 45.100 -0.038 0.000 0.766 448 G HN 0.375 nan 8.290 nan 0.000 0.552 449 S N -0.222 115.439 115.700 -0.064 0.000 2.593 449 S HA 0.337 4.807 4.470 -0.000 0.000 0.217 449 S C 1.816 176.395 174.600 -0.034 0.000 0.966 449 S CA 0.780 58.939 58.200 -0.069 0.000 0.914 449 S CB 0.129 63.264 63.200 -0.108 0.000 0.776 449 S HN 1.136 nan 8.310 nan 0.000 0.523 450 G N 1.311 110.102 108.800 -0.016 0.000 2.175 450 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 450 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 450 G C 0.155 175.018 174.900 -0.062 0.000 0.982 450 G CA 0.112 45.207 45.100 -0.008 0.000 0.641 450 G HN 0.491 nan 8.290 nan 0.000 0.527 451 S N -0.019 115.635 115.700 -0.077 0.000 2.592 451 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 451 S C 0.694 175.041 174.600 -0.422 0.000 1.326 451 S CA 0.236 58.329 58.200 -0.178 0.000 1.024 451 S CB 1.725 64.928 63.200 0.005 0.000 0.921 451 S HN 1.344 nan 8.310 nan 0.000 0.527 452 G N 1.542 109.939 108.800 -0.671 0.000 2.384 452 G HA2 0.576 4.536 3.960 -0.000 0.000 0.316 452 G HA3 0.576 4.536 3.960 -0.000 0.000 0.316 452 G C -0.872 173.812 174.900 -0.359 0.000 1.160 452 G CA -0.562 43.938 45.100 -0.999 0.000 0.936 452 G HN 0.574 nan 8.290 nan 0.000 0.455 453 L N 2.820 123.868 121.223 -0.292 0.000 2.307 453 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 453 L C -0.220 176.750 176.870 0.166 0.000 1.023 453 L CA -0.800 54.016 54.840 -0.039 0.000 0.810 453 L CB 2.137 44.136 42.059 -0.101 0.000 1.231 453 L HN 0.345 nan 8.230 nan 0.000 0.423 454 I N 4.669 125.377 120.570 0.229 0.000 2.330 454 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 454 I C -0.269 175.987 176.117 0.231 0.000 1.025 454 I CA -0.200 61.260 61.300 0.267 0.000 1.197 454 I CB 1.257 39.404 38.000 0.244 0.000 1.358 454 I HN 0.422 nan 8.210 nan 0.000 0.467 455 I N 9.168 129.891 120.570 0.255 0.000 2.306 455 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 455 I C -1.136 175.086 176.117 0.175 0.000 1.036 455 I CA -1.712 59.751 61.300 0.272 0.000 1.221 455 I CB 1.338 39.590 38.000 0.421 0.000 1.385 455 I HN 0.380 nan 8.210 nan 0.000 0.472 456 P HA -0.182 nan 4.420 nan 0.000 0.219 456 P C -0.528 176.792 177.300 0.032 0.000 1.144 456 P CA 1.478 64.601 63.100 0.039 0.000 0.806 456 P CB -0.131 31.562 31.700 -0.011 0.000 0.771 457 N N -3.516 115.226 118.700 0.069 0.000 3.127 457 N HA 0.142 4.882 4.740 -0.000 0.000 0.239 457 N C -0.956 174.670 175.510 0.193 0.000 1.407 457 N CA -0.930 52.163 53.050 0.071 0.000 0.891 457 N CB 0.383 38.884 38.487 0.022 0.000 1.447 457 N HN -0.219 nan 8.380 nan 0.000 0.507 458 Q N -0.827 118.998 119.800 0.042 0.000 2.584 458 Q HA 0.343 4.683 4.340 -0.000 0.000 0.218 458 Q C -0.804 175.263 176.000 0.112 0.000 1.079 458 Q CA -0.059 55.657 55.803 -0.146 0.000 1.008 458 Q CB 0.529 29.100 28.738 -0.278 0.000 1.267 458 Q HN 0.723 nan 8.270 nan 0.000 0.586 459 W N -0.968 120.361 121.300 0.049 0.000 2.706 459 W HA 0.551 5.211 4.660 -0.000 0.000 0.346 459 W C -0.623 175.901 176.519 0.009 0.000 1.071 459 W CA -1.242 56.096 57.345 -0.012 0.000 1.206 459 W CB 0.368 29.631 29.460 -0.327 0.000 1.413 459 W HN 0.383 nan 8.180 nan 0.000 0.542 460 E N 1.575 121.941 120.200 0.276 0.000 2.534 460 E HA -0.126 4.224 4.350 -0.000 0.000 0.264 460 E C 1.064 177.788 176.600 0.208 0.000 0.981 460 E CA 0.860 57.365 56.400 0.175 0.000 0.948 460 E CB 0.440 30.227 29.700 0.146 0.000 0.934 460 E HN 0.474 nan 8.360 nan 0.000 0.459 461 D N 2.852 123.325 120.400 0.122 0.000 2.178 461 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 461 D C 0.962 177.339 176.300 0.129 0.000 0.980 461 D CA 1.594 55.667 54.000 0.121 0.000 0.842 461 D CB -0.063 40.776 40.800 0.065 0.000 0.948 461 D HN 0.623 nan 8.370 nan 0.000 0.472 462 D N 0.696 121.157 120.400 0.102 0.000 2.263 462 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 462 D C 1.521 177.865 176.300 0.075 0.000 0.971 462 D CA 0.918 54.964 54.000 0.077 0.000 0.867 462 D CB -0.028 40.807 40.800 0.059 0.000 0.929 462 D HN 0.005 nan 8.370 nan 0.000 0.492 463 K N -0.027 120.437 120.400 0.106 0.000 2.361 463 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 463 K C 1.076 177.679 176.600 0.005 0.000 1.032 463 K CA 0.421 56.732 56.287 0.040 0.000 1.048 463 K CB 0.038 32.550 32.500 0.021 0.000 0.842 463 K HN 0.193 nan 8.250 nan 0.000 0.526 464 D N 1.758 122.268 120.400 0.183 0.000 2.172 464 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 464 D C 1.693 178.038 176.300 0.074 0.000 0.999 464 D CA 2.134 56.293 54.000 0.265 0.000 0.856 464 D CB 0.203 41.193 40.800 0.315 0.000 0.934 464 D HN 0.178 nan 8.370 nan 0.000 0.453 465 S N -0.777 114.945 115.700 0.037 0.000 2.383 465 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 465 S C 2.217 176.788 174.600 -0.049 0.000 1.030 465 S CA 1.320 59.524 58.200 0.006 0.000 1.002 465 S CB -0.910 62.295 63.200 0.009 0.000 0.829 465 S HN 0.188 nan 8.310 nan 0.000 0.467 466 V N 1.484 121.338 119.914 -0.100 0.000 2.568 466 V HA -0.032 4.088 4.120 -0.000 0.000 0.253 466 V C 1.132 177.107 176.094 -0.199 0.000 1.072 466 V CA 0.886 63.099 62.300 -0.145 0.000 1.084 466 V CB -0.994 30.720 31.823 -0.180 0.000 0.676 466 V HN 0.453 nan 8.190 nan 0.000 0.469 467 V N 0.352 120.107 119.914 -0.265 0.000 2.427 467 V HA 0.634 4.754 4.120 -0.000 0.000 0.286 467 V C 0.788 176.819 176.094 -0.106 0.000 1.034 467 V CA -0.308 61.821 62.300 -0.285 0.000 0.893 467 V CB 1.117 32.568 31.823 -0.620 0.000 0.982 467 V HN 0.315 nan 8.190 nan 0.000 0.452 468 G N 4.128 112.881 108.800 -0.079 0.000 2.365 468 G HA2 0.232 4.192 3.960 -0.000 0.000 0.293 468 G HA3 0.232 4.192 3.960 -0.000 0.000 0.293 468 G C 1.016 175.922 174.900 0.010 0.000 1.128 468 G CA -0.474 44.612 45.100 -0.024 0.000 0.971 468 G HN 0.810 nan 8.290 nan 0.000 0.422 469 K N 2.649 123.071 120.400 0.037 0.000 2.286 469 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 469 K C 0.986 177.585 176.600 -0.001 0.000 1.045 469 K CA 0.472 56.787 56.287 0.048 0.000 0.935 469 K CB -0.452 32.079 32.500 0.052 0.000 0.737 469 K HN 0.631 nan 8.250 nan 0.000 0.460 470 Q N 1.942 121.744 119.800 0.003 0.000 2.263 470 Q HA -0.058 4.282 4.340 -0.000 0.000 0.289 470 Q C -0.675 175.313 176.000 -0.020 0.000 1.061 470 Q CA 0.611 56.415 55.803 0.000 0.000 0.927 470 Q CB -0.137 28.619 28.738 0.031 0.000 1.154 470 Q HN 0.434 nan 8.270 nan 0.000 0.378 471 N N 1.392 120.045 118.700 -0.079 0.000 2.714 471 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 471 N C -1.362 173.963 175.510 -0.309 0.000 1.117 471 N CA 0.298 53.288 53.050 -0.099 0.000 0.719 471 N CB -0.689 37.954 38.487 0.259 0.000 1.081 471 N HN 0.276 nan 8.380 nan 0.000 0.557 472 V N 2.031 121.681 119.914 -0.441 0.000 2.313 472 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 472 V C -0.319 175.565 176.094 -0.350 0.000 1.017 472 V CA -0.411 61.772 62.300 -0.195 0.000 0.823 472 V CB 0.130 31.977 31.823 0.040 0.000 1.010 472 V HN 0.087 nan 8.190 nan 0.000 0.443 473 Y N 4.082 124.459 120.300 0.130 0.000 2.387 473 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 473 Y C 0.081 175.974 175.900 -0.011 0.000 1.067 473 Y CA -1.000 57.130 58.100 0.051 0.000 1.114 473 Y CB 1.519 39.992 38.460 0.021 0.000 1.208 473 Y HN 0.366 nan 8.280 nan 0.000 0.458 474 L N 5.439 126.704 121.223 0.068 0.000 2.272 474 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 474 L C -1.353 175.484 176.870 -0.054 0.000 1.032 474 L CA -0.910 53.921 54.840 -0.015 0.000 0.810 474 L CB 1.069 43.097 42.059 -0.051 0.000 1.205 474 L HN 0.675 nan 8.230 nan 0.000 0.422 475 L N 5.778 126.973 121.223 -0.046 0.000 2.255 475 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 475 L C -0.958 175.883 176.870 -0.048 0.000 1.046 475 L CA 0.484 55.287 54.840 -0.062 0.000 0.816 475 L CB 0.986 43.029 42.059 -0.027 0.000 1.197 475 L HN 0.735 nan 8.230 nan 0.000 0.427 476 D N 0.632 121.001 120.400 -0.051 0.000 2.671 476 D HA 0.267 4.907 4.640 -0.000 0.000 0.273 476 D C 0.605 176.886 176.300 -0.032 0.000 1.264 476 D CA 0.364 54.340 54.000 -0.040 0.000 0.788 476 D CB 1.585 42.358 40.800 -0.045 0.000 1.324 476 D HN 0.480 nan 8.370 nan 0.000 0.424 477 T N -1.644 112.895 114.554 -0.025 0.000 3.067 477 T HA 0.112 4.462 4.350 -0.000 0.000 0.261 477 T C 1.132 175.823 174.700 -0.015 0.000 1.110 477 T CA 0.362 62.452 62.100 -0.017 0.000 1.113 477 T CB -0.120 68.739 68.868 -0.014 0.000 0.917 477 T HN 0.243 nan 8.240 nan 0.000 0.499 478 S N 1.935 117.624 115.700 -0.019 0.000 2.558 478 S HA 0.096 4.566 4.470 -0.000 0.000 0.291 478 S C 1.757 176.351 174.600 -0.010 0.000 1.306 478 S CA 0.114 58.305 58.200 -0.016 0.000 1.056 478 S CB 0.582 63.769 63.200 -0.022 0.000 0.836 478 S HN 0.619 nan 8.310 nan 0.000 0.504 479 S N 2.951 118.649 115.700 -0.003 0.000 2.399 479 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 479 S C 1.377 175.982 174.600 0.007 0.000 1.022 479 S CA 1.000 59.202 58.200 0.004 0.000 0.983 479 S CB -0.791 62.413 63.200 0.007 0.000 0.803 479 S HN 1.047 nan 8.310 nan 0.000 0.480 480 S N 1.174 116.876 115.700 0.003 0.000 2.677 480 S HA 0.706 5.176 4.470 -0.000 0.000 0.246 480 S C 0.240 174.841 174.600 0.001 0.000 1.005 480 S CA -0.358 57.847 58.200 0.008 0.000 1.062 480 S CB -0.325 62.879 63.200 0.006 0.000 0.778 480 S HN 0.721 nan 8.310 nan 0.000 0.461 481 A N 0.784 123.600 122.820 -0.007 0.000 2.312 481 A HA 0.522 4.842 4.320 -0.000 0.000 0.328 481 A C 0.751 178.323 177.584 -0.020 0.000 1.158 481 A CA -0.706 51.316 52.037 -0.024 0.000 0.821 481 A CB 0.646 19.621 19.000 -0.042 0.000 1.170 481 A HN 0.308 nan 8.150 nan 0.000 0.490 482 D N 0.774 121.156 120.400 -0.030 0.000 2.123 482 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 482 D C 0.162 176.298 176.300 -0.272 0.000 0.976 482 D CA 1.620 55.603 54.000 -0.029 0.000 0.831 482 D CB 0.139 41.002 40.800 0.104 0.000 0.974 482 D HN 0.534 nan 8.370 nan 0.000 0.469 483 I N 1.553 121.895 120.570 -0.381 0.000 2.405 483 I HA 0.130 4.300 4.170 -0.000 0.000 0.280 483 I C -0.024 175.992 176.117 -0.169 0.000 1.027 483 I CA -0.464 60.583 61.300 -0.422 0.000 1.161 483 I CB 1.632 39.302 38.000 -0.550 0.000 1.300 483 I HN -0.217 nan 8.210 nan 0.000 0.463 484 Q N 6.320 126.067 119.800 -0.087 0.000 2.288 484 Q HA 0.457 4.797 4.340 -0.000 0.000 0.258 484 Q C -1.020 174.966 176.000 -0.023 0.000 0.957 484 Q CA -0.453 55.326 55.803 -0.041 0.000 0.919 484 Q CB 1.200 29.931 28.738 -0.013 0.000 1.185 484 Q HN 0.612 nan 8.270 nan 0.000 0.408 485 L N 3.388 124.599 121.223 -0.020 0.000 2.399 485 L HA 0.154 4.494 4.340 -0.000 0.000 0.266 485 L C 1.319 178.190 176.870 0.002 0.000 1.114 485 L CA -0.117 54.719 54.840 -0.006 0.000 0.804 485 L CB 1.017 43.069 42.059 -0.010 0.000 1.146 485 L HN 0.847 nan 8.230 nan 0.000 0.451 486 E N 0.698 120.905 120.200 0.012 0.000 2.047 486 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 486 E C 0.051 176.653 176.600 0.003 0.000 0.987 486 E CA 0.993 57.401 56.400 0.014 0.000 0.799 486 E CB 0.387 30.104 29.700 0.028 0.000 0.752 486 E HN 0.666 nan 8.360 nan 0.000 0.449 487 S N -2.544 113.154 115.700 -0.004 0.000 2.550 487 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 487 S C 0.416 175.005 174.600 -0.018 0.000 1.145 487 S CA -0.440 57.753 58.200 -0.012 0.000 0.852 487 S CB 1.423 64.614 63.200 -0.015 0.000 1.119 487 S HN 0.100 nan 8.310 nan 0.000 0.465 488 A N 1.061 123.869 122.820 -0.019 0.000 2.024 488 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 488 A C 1.379 178.946 177.584 -0.028 0.000 1.164 488 A CA 2.052 54.076 52.037 -0.022 0.000 0.643 488 A CB -1.216 17.772 19.000 -0.020 0.000 0.806 488 A HN 1.025 nan 8.150 nan 0.000 0.451 489 D N -0.837 119.544 120.400 -0.033 0.000 2.328 489 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 489 D C 0.566 176.827 176.300 -0.065 0.000 1.072 489 D CA -0.032 53.942 54.000 -0.044 0.000 0.850 489 D CB -0.425 40.349 40.800 -0.042 0.000 0.922 489 D HN 0.523 nan 8.370 nan 0.000 0.516 490 E N 2.062 122.225 120.200 -0.061 0.000 2.608 490 E HA -0.013 4.337 4.350 -0.000 0.000 0.259 490 E C -1.809 174.714 176.600 -0.129 0.000 0.951 490 E CA -1.432 54.913 56.400 -0.092 0.000 0.945 490 E CB 0.517 30.196 29.700 -0.035 0.000 0.916 490 E HN 0.142 nan 8.360 nan 0.000 0.477 491 P HA -0.096 nan 4.420 nan 0.000 0.266 491 P C 0.777 178.021 177.300 -0.094 0.000 1.195 491 P CA 0.410 63.370 63.100 -0.232 0.000 0.768 491 P CB 0.616 32.057 31.700 -0.432 0.000 0.838 492 I N 2.056 122.598 120.570 -0.046 0.000 2.087 492 I HA -0.375 3.795 4.170 -0.000 0.000 0.240 492 I C 2.586 178.721 176.117 0.031 0.000 1.054 492 I CA 2.655 63.947 61.300 -0.012 0.000 1.311 492 I CB -0.933 37.050 38.000 -0.028 0.000 1.024 492 I HN 0.445 nan 8.210 nan 0.000 0.402 493 S N -0.109 115.628 115.700 0.062 0.000 2.387 493 S HA -0.285 4.185 4.470 -0.000 0.000 0.230 493 S C 1.867 176.552 174.600 0.141 0.000 1.035 493 S CA 1.559 59.812 58.200 0.088 0.000 1.014 493 S CB -1.110 62.153 63.200 0.105 0.000 0.836 493 S HN 0.543 nan 8.310 nan 0.000 0.466 494 H N 1.177 120.238 119.070 -0.014 0.000 2.321 494 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 494 H C 2.236 177.565 175.328 0.001 0.000 1.087 494 H CA 1.570 57.615 56.048 -0.005 0.000 1.319 494 H CB -0.204 29.555 29.762 -0.006 0.000 1.379 494 H HN 0.405 nan 8.280 nan 0.000 0.501 495 I N 0.535 121.186 120.570 0.135 0.000 2.179 495 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 495 I C 2.509 178.662 176.117 0.060 0.000 1.088 495 I CA 0.790 62.132 61.300 0.070 0.000 1.357 495 I CB -0.274 37.746 38.000 0.032 0.000 1.051 495 I HN 0.046 nan 8.210 nan 0.000 0.409 496 V N 0.519 120.457 119.914 0.041 0.000 2.332 496 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 496 V C 2.503 178.642 176.094 0.075 0.000 1.055 496 V CA 2.083 64.397 62.300 0.023 0.000 1.038 496 V CB -0.742 31.060 31.823 -0.035 0.000 0.651 496 V HN 0.516 nan 8.190 nan 0.000 0.450 497 Q N -0.371 119.466 119.800 0.061 0.000 2.079 497 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 497 Q C 2.425 178.483 176.000 0.097 0.000 0.974 497 Q CA 1.519 57.361 55.803 0.064 0.000 0.840 497 Q CB -0.030 28.712 28.738 0.006 0.000 0.898 497 Q HN 0.579 nan 8.270 nan 0.000 0.430 498 K N -0.371 120.081 120.400 0.087 0.000 2.032 498 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 498 K C 2.074 178.766 176.600 0.153 0.000 1.048 498 K CA 1.606 57.952 56.287 0.099 0.000 0.927 498 K CB -0.166 32.374 32.500 0.067 0.000 0.712 498 K HN 0.124 nan 8.250 nan 0.000 0.441 499 V N 1.071 121.080 119.914 0.158 0.000 2.307 499 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 499 V C 2.382 178.702 176.094 0.377 0.000 1.045 499 V CA 1.378 63.815 62.300 0.228 0.000 1.024 499 V CB -0.299 31.664 31.823 0.234 0.000 0.651 499 V HN 0.072 nan 8.190 nan 0.000 0.449 500 V N -0.034 120.122 119.914 0.403 0.000 2.255 500 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 500 V C 2.327 178.662 176.094 0.402 0.000 1.051 500 V CA 2.236 64.857 62.300 0.535 0.000 1.018 500 V CB -0.562 31.514 31.823 0.421 0.000 0.641 500 V HN 0.449 nan 8.190 nan 0.000 0.445 501 L N -1.266 120.106 121.223 0.247 0.000 2.131 501 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 501 L C 2.371 179.339 176.870 0.163 0.000 1.092 501 L CA 1.727 56.667 54.840 0.167 0.000 0.759 501 L CB -0.642 41.479 42.059 0.103 0.000 0.903 501 L HN 0.395 nan 8.230 nan 0.000 0.435 502 F N 0.924 120.902 119.950 0.048 0.000 2.075 502 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 502 F C 2.208 177.958 175.800 -0.084 0.000 1.113 502 F CA 1.557 59.538 58.000 -0.031 0.000 1.218 502 F CB -0.189 38.768 39.000 -0.072 0.000 0.984 502 F HN -0.146 nan 8.300 nan 0.000 0.472 503 L N 0.103 121.315 121.223 -0.018 0.000 2.131 503 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 503 L C 2.565 179.361 176.870 -0.124 0.000 1.092 503 L CA 1.607 56.280 54.840 -0.278 0.000 0.759 503 L CB -0.740 41.035 42.059 -0.472 0.000 0.903 503 L HN 0.278 nan 8.230 nan 0.000 0.435 504 E N 0.178 120.455 120.200 0.129 0.000 2.107 504 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 504 E C 1.477 178.080 176.600 0.006 0.000 0.982 504 E CA 1.129 57.641 56.400 0.186 0.000 0.809 504 E CB 0.151 30.036 29.700 0.308 0.000 0.756 504 E HN 0.367 nan 8.360 nan 0.000 0.459 505 D N 0.382 120.737 120.400 -0.076 0.000 2.264 505 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 505 D C 0.629 176.800 176.300 -0.215 0.000 0.966 505 D CA 0.752 54.673 54.000 -0.132 0.000 0.864 505 D CB -0.152 40.559 40.800 -0.149 0.000 0.933 505 D HN 0.072 nan 8.370 nan 0.000 0.499 506 N N -1.051 117.469 118.700 -0.301 0.000 2.279 506 N HA 0.297 5.037 4.740 -0.000 0.000 0.226 506 N C 0.894 176.188 175.510 -0.360 0.000 1.126 506 N CA 0.514 53.377 53.050 -0.312 0.000 0.846 506 N CB 0.995 39.265 38.487 -0.362 0.000 1.050 506 N HN 0.150 nan 8.380 nan 0.000 0.502 507 G N -0.105 108.529 108.800 -0.277 0.000 2.189 507 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 507 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 507 G C 0.805 175.471 174.900 -0.390 0.000 0.975 507 G CA 0.357 45.269 45.100 -0.313 0.000 0.644 507 G HN 0.397 nan 8.290 nan 0.000 0.537 508 F N -0.519 119.242 119.950 -0.315 0.000 2.234 508 F HA 0.345 4.872 4.527 -0.000 0.000 0.299 508 F C 1.145 176.717 175.800 -0.379 0.000 1.087 508 F CA 0.840 58.590 58.000 -0.416 0.000 1.340 508 F CB -0.014 38.516 39.000 -0.784 0.000 1.031 508 F HN 0.108 nan 8.300 nan 0.000 0.500 509 F N -0.703 119.261 119.950 0.023 0.000 2.495 509 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 509 F C -0.364 175.262 175.800 -0.290 0.000 1.103 509 F CA -2.075 55.823 58.000 -0.170 0.000 0.949 509 F CB 1.402 40.353 39.000 -0.082 0.000 1.142 509 F HN -0.572 nan 8.300 nan 0.000 0.457 510 V N 4.502 124.216 119.914 -0.333 0.000 2.524 510 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 510 V C -0.709 175.077 176.094 -0.513 0.000 1.035 510 V CA -0.841 61.301 62.300 -0.263 0.000 0.867 510 V CB 1.366 33.108 31.823 -0.135 0.000 1.004 510 V HN 0.522 nan 8.190 nan 0.000 0.426 511 F N 0.000 119.921 119.950 -0.049 0.000 2.286 511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 511 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 511 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574