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 3mm9_1_D DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 E N 2.245 122.424 120.200 -0.036 0.000 2.209 2 E HA -0.063 4.288 4.350 0.002 0.000 0.196 2 E C 1.000 177.574 176.600 -0.045 0.000 0.993 2 E CA 1.807 58.184 56.400 -0.039 0.000 0.819 2 E CB -0.004 29.671 29.700 -0.041 0.000 0.745 2 E HN 0.811 nan 8.360 nan 0.000 0.477 3 T N -2.213 112.310 114.554 -0.052 0.000 3.583 3 T HA 0.230 4.582 4.350 0.002 0.000 0.266 3 T C -2.392 172.268 174.700 -0.067 0.000 1.296 3 T CA -1.354 60.706 62.100 -0.065 0.000 1.668 3 T CB 1.327 70.143 68.868 -0.087 0.000 0.832 3 T HN -0.150 nan 8.240 nan 0.000 0.649 4 P HA 0.158 nan 4.420 nan 0.000 0.244 4 P C 0.687 177.971 177.300 -0.027 0.000 1.211 4 P CA 0.094 63.175 63.100 -0.032 0.000 0.760 4 P CB 0.181 31.871 31.700 -0.016 0.000 0.961 5 L N -1.884 119.309 121.223 -0.050 0.000 2.586 5 L HA 0.172 4.513 4.340 0.002 0.000 0.204 5 L C 2.468 179.243 176.870 -0.158 0.000 1.053 5 L CA 0.168 54.981 54.840 -0.045 0.000 0.856 5 L CB -0.576 41.507 42.059 0.040 0.000 1.192 5 L HN -0.209 nan 8.230 nan 0.000 0.484 6 L N 0.213 121.272 121.223 -0.274 0.000 2.191 6 L HA -0.197 4.144 4.340 0.002 0.000 0.212 6 L C 1.854 178.585 176.870 -0.233 0.000 1.103 6 L CA 0.992 55.621 54.840 -0.352 0.000 0.769 6 L CB -0.472 41.388 42.059 -0.331 0.000 0.908 6 L HN 0.273 nan 8.230 nan 0.000 0.438 7 D N 0.145 120.453 120.400 -0.154 0.000 2.104 7 D HA -0.216 4.425 4.640 0.002 0.000 0.194 7 D C 1.910 178.154 176.300 -0.094 0.000 0.994 7 D CA 1.094 55.026 54.000 -0.113 0.000 0.830 7 D CB -0.024 40.729 40.800 -0.078 0.000 0.959 7 D HN 0.236 nan 8.370 nan 0.000 0.452 8 E N -0.247 119.910 120.200 -0.071 0.000 2.505 8 E HA -0.003 4.348 4.350 0.002 0.000 0.197 8 E C 0.948 177.528 176.600 -0.033 0.000 1.111 8 E CA -0.017 56.361 56.400 -0.038 0.000 0.887 8 E CB 0.043 29.737 29.700 -0.011 0.000 0.913 8 E HN 0.313 nan 8.360 nan 0.000 0.517 9 L N -0.377 120.797 121.223 -0.082 0.000 2.766 9 L HA 0.157 4.498 4.340 0.002 0.000 0.242 9 L C 1.252 178.043 176.870 -0.131 0.000 1.136 9 L CA 0.110 54.899 54.840 -0.084 0.000 0.933 9 L CB 0.360 42.346 42.059 -0.123 0.000 1.241 9 L HN 0.012 nan 8.230 nan 0.000 0.522 10 E N 0.547 120.670 120.200 -0.128 0.000 2.489 10 E HA 0.026 4.378 4.350 0.002 0.000 0.193 10 E C 0.080 176.646 176.600 -0.056 0.000 1.057 10 E CA 0.174 56.507 56.400 -0.111 0.000 0.866 10 E CB 0.455 30.087 29.700 -0.112 0.000 0.916 10 E HN 0.340 nan 8.360 nan 0.000 0.500 11 K N 0.236 120.618 120.400 -0.030 0.000 2.095 11 K HA 0.514 4.836 4.320 0.002 0.000 0.252 11 K C 0.045 176.660 176.600 0.026 0.000 0.977 11 K CA -0.112 56.173 56.287 -0.004 0.000 0.900 11 K CB 1.747 34.247 32.500 -0.000 0.000 1.060 11 K HN 0.091 nan 8.250 nan 0.000 0.449 12 G N 1.818 110.638 108.800 0.033 0.000 2.675 12 G HA2 -0.141 3.820 3.960 0.002 0.000 0.686 12 G HA3 -0.141 3.820 3.960 0.002 0.000 0.686 12 G C -1.562 173.386 174.900 0.081 0.000 1.215 12 G CA -0.891 44.247 45.100 0.063 0.000 0.777 12 G HN 0.498 nan 8.290 nan 0.000 0.638 13 P HA -0.110 nan 4.420 nan 0.000 0.216 13 P C 0.972 178.365 177.300 0.156 0.000 1.154 13 P CA 1.441 64.606 63.100 0.107 0.000 0.865 13 P CB 0.012 31.783 31.700 0.119 0.000 0.789 14 W N 3.605 124.916 121.300 0.019 0.000 2.303 14 W HA 0.147 4.809 4.660 0.002 0.000 0.318 14 W C -2.086 174.451 176.519 0.029 0.000 1.362 14 W CA -1.798 55.564 57.345 0.028 0.000 1.234 14 W CB 0.273 29.759 29.460 0.044 0.000 1.248 14 W HN -0.018 nan 8.180 nan 0.000 0.546 15 P HA -0.085 nan 4.420 nan 0.000 0.258 15 P C -0.294 176.877 177.300 -0.216 0.000 1.187 15 P CA 0.440 63.312 63.100 -0.379 0.000 0.767 15 P CB 0.808 32.204 31.700 -0.507 0.000 0.770 16 S N 2.700 118.351 115.700 -0.081 0.000 2.505 16 S HA 0.184 4.656 4.470 0.002 0.000 0.276 16 S C 1.231 175.811 174.600 -0.034 0.000 1.274 16 S CA -0.778 57.395 58.200 -0.045 0.000 1.053 16 S CB -0.301 62.818 63.200 -0.135 0.000 0.919 16 S HN 0.377 nan 8.310 nan 0.000 0.490 17 F N 4.614 124.591 119.950 0.046 0.000 2.186 17 F HA 0.024 4.552 4.527 0.002 0.000 0.299 17 F C 1.694 177.518 175.800 0.040 0.000 1.090 17 F CA 0.814 58.845 58.000 0.051 0.000 1.307 17 F CB -1.049 38.010 39.000 0.097 0.000 1.019 17 F HN 0.397 nan 8.300 nan 0.000 0.489 18 V N 1.657 121.040 119.914 -0.884 0.000 2.332 18 V HA -0.337 3.785 4.120 0.002 0.000 0.248 18 V C 2.732 178.691 176.094 -0.225 0.000 1.055 18 V CA 2.433 64.410 62.300 -0.539 0.000 1.038 18 V CB -0.929 30.517 31.823 -0.628 0.000 0.651 18 V HN 0.511 nan 8.190 nan 0.000 0.450 19 K N -0.342 119.940 120.400 -0.196 0.000 2.211 19 K HA -0.194 4.128 4.320 0.002 0.000 0.203 19 K C 2.062 178.627 176.600 -0.059 0.000 1.050 19 K CA 1.252 57.474 56.287 -0.109 0.000 0.945 19 K CB -0.033 32.406 32.500 -0.101 0.000 0.732 19 K HN 0.406 nan 8.250 nan 0.000 0.451 20 E N 0.968 121.152 120.200 -0.028 0.000 2.047 20 E HA -0.134 4.217 4.350 0.002 0.000 0.191 20 E C 2.087 178.712 176.600 0.041 0.000 0.987 20 E CA 1.011 57.421 56.400 0.018 0.000 0.799 20 E CB -0.145 29.595 29.700 0.066 0.000 0.752 20 E HN 0.403 nan 8.360 nan 0.000 0.449 21 I N 0.964 121.573 120.570 0.066 0.000 2.202 21 I HA -0.251 3.920 4.170 0.002 0.000 0.242 21 I C 2.480 178.617 176.117 0.034 0.000 1.091 21 I CA 1.058 62.408 61.300 0.085 0.000 1.368 21 I CB -0.150 37.928 38.000 0.131 0.000 1.058 21 I HN -0.008 nan 8.210 nan 0.000 0.410 22 K N 0.712 121.108 120.400 -0.008 0.000 2.063 22 K HA -0.245 4.076 4.320 0.002 0.000 0.208 22 K C 2.217 178.804 176.600 -0.022 0.000 1.048 22 K CA 1.339 57.611 56.287 -0.025 0.000 0.928 22 K CB -0.180 32.288 32.500 -0.052 0.000 0.713 22 K HN 0.204 nan 8.250 nan 0.000 0.442 23 K N 0.540 120.926 120.400 -0.023 0.000 2.063 23 K HA -0.148 4.173 4.320 0.002 0.000 0.208 23 K C 1.947 178.536 176.600 -0.019 0.000 1.048 23 K CA 1.750 58.022 56.287 -0.026 0.000 0.928 23 K CB -0.043 32.439 32.500 -0.030 0.000 0.713 23 K HN 0.103 nan 8.250 nan 0.000 0.442 24 T N 0.745 115.297 114.554 -0.002 0.000 2.614 24 T HA -0.154 4.197 4.350 0.002 0.000 0.263 24 T C 1.893 176.585 174.700 -0.013 0.000 1.055 24 T CA 1.661 63.761 62.100 0.000 0.000 1.162 24 T CB -0.424 68.465 68.868 0.034 0.000 0.863 24 T HN 0.412 nan 8.240 nan 0.000 0.414 25 A N 1.281 124.101 122.820 -0.000 0.000 1.940 25 A HA -0.178 4.143 4.320 0.002 0.000 0.219 25 A C 2.163 179.731 177.584 -0.027 0.000 1.176 25 A CA 2.026 54.056 52.037 -0.012 0.000 0.631 25 A CB -0.746 18.255 19.000 0.002 0.000 0.814 25 A HN 0.611 nan 8.150 nan 0.000 0.446 26 E N -0.493 119.692 120.200 -0.026 0.000 2.097 26 E HA -0.183 4.169 4.350 0.002 0.000 0.196 26 E C 1.679 178.257 176.600 -0.037 0.000 1.000 26 E CA 1.443 57.824 56.400 -0.032 0.000 0.804 26 E CB -0.217 29.465 29.700 -0.032 0.000 0.740 26 E HN 0.645 nan 8.360 nan 0.000 0.454 27 L N -0.102 121.097 121.223 -0.039 0.000 2.529 27 L HA 0.053 4.394 4.340 0.002 0.000 0.223 27 L C 2.008 178.843 176.870 -0.058 0.000 1.113 27 L CA -0.059 54.754 54.840 -0.046 0.000 0.861 27 L CB 0.062 42.094 42.059 -0.044 0.000 1.012 27 L HN 0.216 nan 8.230 nan 0.000 0.461 28 M N -0.902 118.661 119.600 -0.062 0.000 2.357 28 M HA -0.024 4.458 4.480 0.002 0.000 0.266 28 M C 1.773 178.026 176.300 -0.079 0.000 1.095 28 M CA 1.240 56.489 55.300 -0.084 0.000 1.156 28 M CB -0.367 32.175 32.600 -0.096 0.000 1.365 28 M HN 0.202 nan 8.290 nan 0.000 0.447 29 E N 0.416 120.579 120.200 -0.061 0.000 2.158 29 E HA -0.133 4.219 4.350 0.002 0.000 0.191 29 E C 1.997 178.565 176.600 -0.052 0.000 0.982 29 E CA 0.769 57.136 56.400 -0.055 0.000 0.823 29 E CB 0.042 29.716 29.700 -0.043 0.000 0.766 29 E HN 0.375 nan 8.360 nan 0.000 0.468 30 K N 0.879 121.249 120.400 -0.050 0.000 2.097 30 K HA -0.111 4.210 4.320 0.002 0.000 0.205 30 K C 2.124 178.693 176.600 -0.052 0.000 1.050 30 K CA 1.022 57.281 56.287 -0.046 0.000 0.938 30 K CB -0.048 32.427 32.500 -0.042 0.000 0.718 30 K HN 0.076 nan 8.250 nan 0.000 0.442 31 A N 1.129 123.912 122.820 -0.062 0.000 1.877 31 A HA -0.131 4.190 4.320 0.002 0.000 0.216 31 A C 2.331 179.870 177.584 -0.076 0.000 1.186 31 A CA 1.929 53.923 52.037 -0.071 0.000 0.620 31 A CB -0.908 18.041 19.000 -0.086 0.000 0.822 31 A HN 0.444 nan 8.150 nan 0.000 0.443 32 A N -0.124 122.647 122.820 -0.082 0.000 1.883 32 A HA 0.108 4.429 4.320 0.002 0.000 0.217 32 A C 2.430 179.975 177.584 -0.065 0.000 1.186 32 A CA 2.232 54.219 52.037 -0.083 0.000 0.624 32 A CB -1.043 17.907 19.000 -0.084 0.000 0.822 32 A HN 1.199 nan 8.150 nan 0.000 0.444 33 A N -0.662 122.125 122.820 -0.054 0.000 2.216 33 A HA -0.024 4.297 4.320 0.002 0.000 0.214 33 A C 1.547 179.106 177.584 -0.042 0.000 1.160 33 A CA 1.200 53.211 52.037 -0.044 0.000 0.725 33 A CB -0.385 18.592 19.000 -0.038 0.000 0.784 33 A HN 0.650 nan 8.150 nan 0.000 0.472 34 E N -1.233 118.938 120.200 -0.047 0.000 2.437 34 E HA 0.289 4.640 4.350 0.002 0.000 0.189 34 E C 1.027 177.599 176.600 -0.046 0.000 1.054 34 E CA 0.184 56.558 56.400 -0.043 0.000 0.874 34 E CB -0.059 29.614 29.700 -0.044 0.000 1.011 34 E HN 0.662 nan 8.360 nan 0.000 0.474 35 G N 2.170 110.939 108.800 -0.051 0.000 2.148 35 G HA2 -0.333 3.628 3.960 0.002 0.000 0.254 35 G HA3 -0.333 3.628 3.960 0.002 0.000 0.254 35 G C 0.126 174.986 174.900 -0.067 0.000 0.981 35 G CA 0.118 45.186 45.100 -0.053 0.000 0.670 35 G HN 0.174 nan 8.290 nan 0.000 0.528 36 K N 0.584 120.937 120.400 -0.079 0.000 2.298 36 K HA 0.213 4.534 4.320 0.002 0.000 0.280 36 K C 0.103 176.622 176.600 -0.135 0.000 1.032 36 K CA -0.471 55.757 56.287 -0.099 0.000 0.958 36 K CB 0.552 32.993 32.500 -0.099 0.000 0.978 36 K HN 0.061 nan 8.250 nan 0.000 0.472 37 D N 3.462 123.768 120.400 -0.156 0.000 2.669 37 D HA -0.016 4.626 4.640 0.002 0.000 0.229 37 D C -1.034 175.074 176.300 -0.320 0.000 1.092 37 D CA 0.242 54.109 54.000 -0.221 0.000 1.175 37 D CB -0.257 40.409 40.800 -0.223 0.000 1.133 37 D HN 0.039 nan 8.370 nan 0.000 0.471 38 V N 3.893 123.641 119.914 -0.277 0.000 2.417 38 V HA 0.189 4.310 4.120 0.002 0.000 0.291 38 V C 1.238 177.137 176.094 -0.325 0.000 1.024 38 V CA -0.618 61.489 62.300 -0.322 0.000 0.861 38 V CB 2.038 33.719 31.823 -0.238 0.000 0.985 38 V HN 0.161 nan 8.190 nan 0.000 0.436 39 K N 3.614 123.746 120.400 -0.446 0.000 2.354 39 K HA 0.363 4.684 4.320 0.002 0.000 0.194 39 K C 0.199 176.596 176.600 -0.339 0.000 1.045 39 K CA 0.592 56.618 56.287 -0.434 0.000 1.026 39 K CB 0.626 32.669 32.500 -0.762 0.000 0.866 39 K HN 0.526 nan 8.250 nan 0.000 0.530 40 M N 2.153 121.555 119.600 -0.331 0.000 2.693 40 M HA 0.140 4.621 4.480 0.002 0.000 0.224 40 M C -2.029 174.176 176.300 -0.160 0.000 1.149 40 M CA -1.374 53.809 55.300 -0.195 0.000 0.622 40 M CB 1.697 34.179 32.600 -0.196 0.000 1.443 40 M HN -0.219 nan 8.290 nan 0.000 0.431 41 P HA -0.087 nan 4.420 nan 0.000 0.221 41 P C 0.252 177.517 177.300 -0.058 0.000 1.150 41 P CA 1.156 64.193 63.100 -0.104 0.000 0.800 41 P CB 0.123 31.767 31.700 -0.093 0.000 0.787 42 K N 0.050 120.430 120.400 -0.033 0.000 2.551 42 K HA 0.189 4.510 4.320 0.002 0.000 0.204 42 K C 1.920 178.540 176.600 0.033 0.000 1.033 42 K CA 0.080 56.363 56.287 -0.007 0.000 1.187 42 K CB -0.505 31.991 32.500 -0.007 0.000 0.900 42 K HN 0.068 nan 8.250 nan 0.000 0.499 43 G N 1.554 110.385 108.800 0.052 0.000 2.524 43 G HA2 -0.311 3.650 3.960 0.002 0.000 0.215 43 G HA3 -0.311 3.650 3.960 0.002 0.000 0.215 43 G C 1.572 176.609 174.900 0.228 0.000 1.239 43 G CA 0.894 46.106 45.100 0.188 0.000 0.798 43 G HN 0.368 nan 8.290 nan 0.000 0.557 44 A N 0.154 123.071 122.820 0.161 0.000 1.972 44 A HA -0.028 4.293 4.320 0.002 0.000 0.219 44 A C 2.351 179.979 177.584 0.073 0.000 1.169 44 A CA 1.928 54.058 52.037 0.156 0.000 0.635 44 A CB -0.402 18.663 19.000 0.108 0.000 0.810 44 A HN 0.387 nan 8.150 nan 0.000 0.446 45 R N -0.714 119.804 120.500 0.030 0.000 2.093 45 R HA -0.045 4.296 4.340 0.002 0.000 0.224 45 R C 2.280 178.558 176.300 -0.036 0.000 1.101 45 R CA 1.158 57.254 56.100 -0.006 0.000 0.979 45 R CB -0.587 29.703 30.300 -0.016 0.000 0.877 45 R HN 0.460 nan 8.270 nan 0.000 0.441 46 G N 1.993 110.765 108.800 -0.047 0.000 2.476 46 G HA2 -0.277 3.685 3.960 0.002 0.000 0.218 46 G HA3 -0.277 3.685 3.960 0.002 0.000 0.218 46 G C 1.354 176.150 174.900 -0.175 0.000 1.164 46 G CA 0.583 45.617 45.100 -0.110 0.000 0.768 46 G HN 0.280 nan 8.290 nan 0.000 0.560 47 L N 0.009 121.122 121.223 -0.183 0.000 2.093 47 L HA 0.075 4.416 4.340 0.002 0.000 0.208 47 L C 2.664 179.526 176.870 -0.013 0.000 1.085 47 L CA 1.570 56.322 54.840 -0.146 0.000 0.755 47 L CB -0.707 41.338 42.059 -0.024 0.000 0.904 47 L HN 0.256 nan 8.230 nan 0.000 0.435 48 L N 0.686 121.910 121.223 0.002 0.000 1.989 48 L HA -0.235 4.106 4.340 0.002 0.000 0.211 48 L C 2.657 179.511 176.870 -0.027 0.000 1.071 48 L CA 1.946 56.790 54.840 0.006 0.000 0.749 48 L CB -0.511 41.545 42.059 -0.006 0.000 0.890 48 L HN 0.167 nan 8.230 nan 0.000 0.431 49 K N -1.013 119.353 120.400 -0.056 0.000 2.057 49 K HA -0.241 4.081 4.320 0.002 0.000 0.206 49 K C 2.129 178.670 176.600 -0.098 0.000 1.050 49 K CA 1.681 57.924 56.287 -0.075 0.000 0.935 49 K CB -0.236 32.214 32.500 -0.083 0.000 0.715 49 K HN 0.480 nan 8.250 nan 0.000 0.439 50 Q N 1.005 120.722 119.800 -0.139 0.000 2.135 50 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 50 Q C 2.051 178.003 176.000 -0.079 0.000 0.981 50 Q CA 1.165 56.849 55.803 -0.197 0.000 0.856 50 Q CB -0.021 28.507 28.738 -0.349 0.000 0.902 50 Q HN 0.173 nan 8.270 nan 0.000 0.425 51 L N 0.850 122.083 121.223 0.016 0.000 2.093 51 L HA -0.106 4.235 4.340 0.002 0.000 0.208 51 L C 2.135 179.104 176.870 0.164 0.000 1.085 51 L CA 2.157 57.087 54.840 0.152 0.000 0.755 51 L CB -0.520 41.656 42.059 0.194 0.000 0.904 51 L HN 0.288 nan 8.230 nan 0.000 0.435 52 E N -0.150 120.073 120.200 0.039 0.000 2.110 52 E HA -0.214 4.137 4.350 0.002 0.000 0.193 52 E C 2.090 178.736 176.600 0.076 0.000 0.988 52 E CA 1.735 58.147 56.400 0.020 0.000 0.804 52 E CB -0.333 29.345 29.700 -0.036 0.000 0.745 52 E HN 0.609 nan 8.360 nan 0.000 0.458 53 I N -0.161 120.420 120.570 0.018 0.000 2.315 53 I HA -0.205 3.966 4.170 0.002 0.000 0.248 53 I C 2.214 178.388 176.117 0.096 0.000 1.117 53 I CA 0.932 62.222 61.300 -0.017 0.000 1.404 53 I CB -0.153 37.729 38.000 -0.197 0.000 1.071 53 I HN 0.047 nan 8.210 nan 0.000 0.419 54 S N -0.332 115.477 115.700 0.182 0.000 2.402 54 S HA -0.161 4.310 4.470 0.002 0.000 0.229 54 S C 1.926 176.640 174.600 0.190 0.000 1.021 54 S CA 1.179 59.533 58.200 0.256 0.000 0.974 54 S CB -0.305 63.039 63.200 0.241 0.000 0.800 54 S HN 0.378 nan 8.310 nan 0.000 0.484 55 Y N 1.724 122.075 120.300 0.084 0.000 2.200 55 Y HA -0.164 4.387 4.550 0.002 0.000 0.290 55 Y C 2.425 178.359 175.900 0.058 0.000 1.137 55 Y CA 1.528 59.673 58.100 0.074 0.000 1.163 55 Y CB -0.146 38.358 38.460 0.073 0.000 0.988 55 Y HN 0.108 nan 8.280 nan 0.000 0.518 56 K N 0.631 121.151 120.400 0.200 0.000 1.991 56 K HA -0.201 4.120 4.320 0.002 0.000 0.212 56 K C 1.346 178.000 176.600 0.091 0.000 1.049 56 K CA 2.404 58.761 56.287 0.116 0.000 0.932 56 K CB -0.450 32.099 32.500 0.081 0.000 0.717 56 K HN 0.079 nan 8.250 nan 0.000 0.441 57 D N 0.339 120.805 120.400 0.111 0.000 2.347 57 D HA -0.015 4.626 4.640 0.002 0.000 0.215 57 D C -0.295 176.037 176.300 0.054 0.000 0.976 57 D CA 0.467 54.529 54.000 0.105 0.000 0.884 57 D CB 0.109 41.038 40.800 0.215 0.000 0.915 57 D HN 0.315 nan 8.370 nan 0.000 0.526 58 K N 0.539 120.958 120.400 0.031 0.000 3.156 58 K HA -0.258 4.063 4.320 0.002 0.000 0.266 58 K C -0.133 176.452 176.600 -0.026 0.000 0.966 58 K CA 0.661 56.933 56.287 -0.025 0.000 0.719 58 K CB -1.726 30.758 32.500 -0.026 0.000 1.333 58 K HN 0.393 nan 8.250 nan 0.000 0.468 59 K N -2.188 118.198 120.400 -0.022 0.000 2.568 59 K HA 0.380 4.701 4.320 0.002 0.000 0.273 59 K C -0.493 176.050 176.600 -0.094 0.000 0.951 59 K CA -1.022 55.222 56.287 -0.070 0.000 0.854 59 K CB 1.793 34.220 32.500 -0.122 0.000 1.424 59 K HN -0.055 nan 8.250 nan 0.000 0.427 60 T N -0.004 114.504 114.554 -0.076 0.000 2.856 60 T HA 0.059 4.411 4.350 0.002 0.000 0.306 60 T C -0.072 174.467 174.700 -0.268 0.000 1.062 60 T CA 0.094 62.181 62.100 -0.022 0.000 1.083 60 T CB 0.102 69.043 68.868 0.122 0.000 0.984 60 T HN 0.656 nan 8.240 nan 0.000 0.542 61 H N 2.520 121.502 119.070 -0.147 0.000 2.549 61 H HA 0.204 4.761 4.556 0.002 0.000 0.253 61 H C -1.038 174.058 175.328 -0.387 0.000 1.170 61 H CA -0.325 55.571 56.048 -0.253 0.000 0.943 61 H CB 0.057 29.638 29.762 -0.301 0.000 1.849 61 H HN 0.562 nan 8.280 nan 0.000 0.603 62 W N 2.882 124.261 121.300 0.131 0.000 2.573 62 W HA 0.332 4.993 4.660 0.002 0.000 0.326 62 W C 0.366 176.963 176.519 0.129 0.000 1.049 62 W CA -0.886 56.544 57.345 0.140 0.000 1.220 62 W CB 1.457 30.993 29.460 0.126 0.000 1.373 62 W HN 0.018 nan 8.180 nan 0.000 0.507 63 K N 1.149 121.796 120.400 0.412 0.000 2.245 63 K HA 0.460 4.781 4.320 0.002 0.000 0.234 63 K C -0.047 176.760 176.600 0.346 0.000 1.021 63 K CA -0.939 55.544 56.287 0.327 0.000 0.898 63 K CB 0.763 33.427 32.500 0.274 0.000 1.163 63 K HN 0.433 nan 8.250 nan 0.000 0.459 64 H N -0.568 118.627 119.070 0.209 0.000 3.016 64 H HA -0.011 4.546 4.556 0.002 0.000 0.345 64 H C 0.122 175.618 175.328 0.280 0.000 1.066 64 H CA 1.011 57.175 56.048 0.192 0.000 1.390 64 H CB 0.759 30.592 29.762 0.119 0.000 1.344 64 H HN 0.767 nan 8.280 nan 0.000 0.605 65 G N 1.596 110.588 108.800 0.320 0.000 2.329 65 G HA2 0.359 4.321 3.960 0.002 0.000 0.309 65 G HA3 0.359 4.321 3.960 0.002 0.000 0.309 65 G C 0.289 175.395 174.900 0.343 0.000 1.110 65 G CA -0.305 45.031 45.100 0.393 0.000 0.923 65 G HN 0.706 nan 8.290 nan 0.000 0.430 66 G N 2.260 111.364 108.800 0.506 0.000 2.406 66 G HA2 0.365 4.326 3.960 0.002 0.000 0.251 66 G HA3 0.365 4.326 3.960 0.002 0.000 0.251 66 G C 0.527 175.530 174.900 0.172 0.000 1.271 66 G CA -0.643 44.620 45.100 0.271 0.000 0.859 66 G HN 0.588 nan 8.290 nan 0.000 0.540 67 I N 1.746 122.365 120.570 0.081 0.000 2.845 67 I HA 0.030 4.201 4.170 0.002 0.000 0.290 67 I C 0.348 176.447 176.117 -0.030 0.000 1.202 67 I CA 0.517 61.827 61.300 0.017 0.000 1.406 67 I CB 0.124 38.133 38.000 0.015 0.000 1.383 67 I HN 0.095 nan 8.210 nan 0.000 0.549 68 V N 7.226 127.080 119.914 -0.100 0.000 2.697 68 V HA 0.509 4.631 4.120 0.002 0.000 0.296 68 V C -0.055 175.944 176.094 -0.158 0.000 1.140 68 V CA -0.019 62.188 62.300 -0.154 0.000 0.921 68 V CB 1.973 33.635 31.823 -0.269 0.000 1.036 68 V HN 1.021 nan 8.190 nan 0.000 0.438 69 S N 5.960 121.595 115.700 -0.108 0.000 2.998 69 S HA 0.880 5.352 4.470 0.002 0.000 0.307 69 S C -0.050 174.488 174.600 -0.104 0.000 1.063 69 S CA -0.055 58.088 58.200 -0.095 0.000 0.895 69 S CB 1.560 64.719 63.200 -0.067 0.000 1.362 69 S HN 1.820 nan 8.310 nan 0.000 0.657 70 V N -1.158 118.673 119.914 -0.138 0.000 3.193 70 V HA 0.805 4.927 4.120 0.002 0.000 0.320 70 V C -0.109 175.863 176.094 -0.203 0.000 1.112 70 V CA -1.025 61.150 62.300 -0.207 0.000 1.026 70 V CB 1.096 32.668 31.823 -0.419 0.000 1.128 70 V HN 0.737 nan 8.190 nan 0.000 0.452 71 V N 2.281 122.071 119.914 -0.205 0.000 2.508 71 V HA 0.559 4.680 4.120 0.002 0.000 0.281 71 V C 1.534 177.490 176.094 -0.229 0.000 1.041 71 V CA 1.426 63.631 62.300 -0.158 0.000 1.016 71 V CB -0.296 31.467 31.823 -0.100 0.000 0.984 71 V HN 1.677 nan 8.190 nan 0.000 0.478 72 G N 4.201 112.923 108.800 -0.130 0.000 2.299 72 G HA2 -0.236 3.725 3.960 0.002 0.000 0.237 72 G HA3 -0.236 3.725 3.960 0.002 0.000 0.237 72 G C -0.051 174.898 174.900 0.080 0.000 1.027 72 G CA -0.065 44.991 45.100 -0.074 0.000 0.619 72 G HN 0.530 nan 8.290 nan 0.000 0.513 73 Y N 0.857 121.062 120.300 -0.158 0.000 2.387 73 Y HA 0.633 5.185 4.550 0.002 0.000 0.330 73 Y C 1.509 177.335 175.900 -0.122 0.000 1.133 73 Y CA -0.909 57.099 58.100 -0.153 0.000 1.152 73 Y CB 1.473 39.789 38.460 -0.239 0.000 1.215 73 Y HN 0.121 nan 8.280 nan 0.000 0.466 74 G N 0.548 109.379 108.800 0.052 0.000 2.656 74 G HA2 0.329 4.291 3.960 0.002 0.000 0.211 74 G HA3 0.329 4.291 3.960 0.002 0.000 0.211 74 G C 0.477 175.359 174.900 -0.030 0.000 1.137 74 G CA 0.525 45.616 45.100 -0.014 0.000 0.802 74 G HN 0.873 nan 8.290 nan 0.000 0.527 75 G N -2.893 105.883 108.800 -0.039 0.000 2.714 75 G HA2 0.542 4.504 3.960 0.002 0.000 0.292 75 G HA3 0.542 4.504 3.960 0.002 0.000 0.292 75 G C 0.530 175.404 174.900 -0.043 0.000 1.308 75 G CA -0.284 44.782 45.100 -0.057 0.000 0.964 75 G HN 1.179 nan 8.290 nan 0.000 0.484 76 G N -2.221 106.545 108.800 -0.056 0.000 2.284 76 G HA2 -0.054 3.907 3.960 0.002 0.000 0.201 76 G HA3 -0.054 3.907 3.960 0.002 0.000 0.201 76 G C -0.080 174.784 174.900 -0.059 0.000 0.998 76 G CA 0.323 45.390 45.100 -0.054 0.000 0.651 76 G HN 1.483 nan 8.290 nan 0.000 0.489 77 V N 3.193 123.071 119.914 -0.060 0.000 2.378 77 V HA 0.572 4.693 4.120 0.002 0.000 0.288 77 V C 0.115 176.165 176.094 -0.074 0.000 1.016 77 V CA -0.981 61.279 62.300 -0.065 0.000 0.840 77 V CB 1.726 33.504 31.823 -0.076 0.000 0.994 77 V HN 0.249 nan 8.190 nan 0.000 0.431 78 I N 4.414 124.947 120.570 -0.062 0.000 2.304 78 I HA 0.394 4.565 4.170 0.002 0.000 0.291 78 I C 1.077 177.157 176.117 -0.062 0.000 1.018 78 I CA 0.345 61.610 61.300 -0.058 0.000 1.260 78 I CB 1.172 39.143 38.000 -0.049 0.000 1.390 78 I HN 0.713 nan 8.210 nan 0.000 0.475 79 G N 5.766 114.501 108.800 -0.108 0.000 2.572 79 G HA2 0.510 4.471 3.960 0.002 0.000 0.261 79 G HA3 0.510 4.471 3.960 0.002 0.000 0.261 79 G C -0.421 174.509 174.900 0.050 0.000 1.197 79 G CA -0.223 44.788 45.100 -0.149 0.000 0.870 79 G HN 0.558 nan 8.290 nan 0.000 0.548 80 R N -0.818 119.753 120.500 0.118 0.000 2.633 80 R HA 0.368 4.709 4.340 0.002 0.000 0.256 80 R C -2.144 174.143 176.300 -0.021 0.000 1.131 80 R CA -0.797 55.334 56.100 0.051 0.000 0.994 80 R CB 0.451 30.700 30.300 -0.086 0.000 1.261 80 R HN 0.568 nan 8.270 nan 0.000 0.446 81 Y N 0.710 121.278 120.300 0.446 0.000 2.446 81 Y HA 0.542 5.094 4.550 0.002 0.000 0.345 81 Y C 0.329 176.538 175.900 0.515 0.000 0.984 81 Y CA -0.801 57.576 58.100 0.461 0.000 1.058 81 Y CB 2.524 41.192 38.460 0.348 0.000 1.220 81 Y HN 0.532 nan 8.280 nan 0.000 0.455 82 S N 1.192 117.202 115.700 0.517 0.000 2.513 82 S HA 0.094 4.565 4.470 0.002 0.000 0.276 82 S C 0.660 175.341 174.600 0.135 0.000 1.254 82 S CA -0.734 57.559 58.200 0.154 0.000 1.053 82 S CB 0.397 63.516 63.200 -0.134 0.000 0.958 82 S HN 0.767 nan 8.310 nan 0.000 0.491 83 D N 4.188 124.643 120.400 0.091 0.000 2.371 83 D HA -0.068 4.573 4.640 0.002 0.000 0.221 83 D C 0.854 177.185 176.300 0.052 0.000 0.986 83 D CA 0.669 54.730 54.000 0.102 0.000 0.899 83 D CB -0.340 40.536 40.800 0.127 0.000 0.902 83 D HN 0.584 nan 8.370 nan 0.000 0.530 84 L N -0.132 121.076 121.223 -0.025 0.000 2.984 84 L HA 0.456 4.797 4.340 0.002 0.000 0.246 84 L C 1.812 178.651 176.870 -0.052 0.000 1.268 84 L CA -0.277 54.520 54.840 -0.072 0.000 1.054 84 L CB 0.397 42.348 42.059 -0.180 0.000 1.393 84 L HN 0.025 nan 8.230 nan 0.000 0.532 85 G N -0.168 108.635 108.800 0.004 0.000 2.916 85 G HA2 -0.100 3.861 3.960 0.002 0.000 0.205 85 G HA3 -0.100 3.861 3.960 0.002 0.000 0.205 85 G C 1.045 175.953 174.900 0.014 0.000 1.163 85 G CA 0.423 45.543 45.100 0.032 0.000 0.821 85 G HN 0.497 nan 8.290 nan 0.000 0.515 86 E N -1.834 118.363 120.200 -0.006 0.000 2.489 86 E HA 0.042 4.393 4.350 0.002 0.000 0.208 86 E C 2.054 178.639 176.600 -0.025 0.000 0.814 86 E CA -0.227 56.167 56.400 -0.010 0.000 1.348 86 E CB 0.020 29.719 29.700 -0.001 0.000 1.334 86 E HN 0.322 nan 8.360 nan 0.000 0.672 87 Q N 0.760 120.537 119.800 -0.038 0.000 2.084 87 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 87 Q C 0.375 176.337 176.000 -0.063 0.000 0.978 87 Q CA 1.098 56.870 55.803 -0.052 0.000 0.844 87 Q CB 0.254 28.950 28.738 -0.070 0.000 0.898 87 Q HN 0.230 nan 8.270 nan 0.000 0.426 88 I N 2.100 122.625 120.570 -0.076 0.000 2.620 88 I HA 0.172 4.343 4.170 0.002 0.000 0.280 88 I C -1.898 174.183 176.117 -0.059 0.000 1.143 88 I CA -1.678 59.573 61.300 -0.083 0.000 1.163 88 I CB 1.259 39.181 38.000 -0.130 0.000 1.461 88 I HN 0.060 nan 8.210 nan 0.000 0.530 89 P HA -0.221 nan 4.420 nan 0.000 0.218 89 P C 1.115 178.405 177.300 -0.016 0.000 1.148 89 P CA 1.485 64.572 63.100 -0.022 0.000 0.822 89 P CB 0.112 31.802 31.700 -0.017 0.000 0.784 90 E N 0.774 120.968 120.200 -0.011 0.000 2.478 90 E HA -0.052 4.300 4.350 0.002 0.000 0.198 90 E C 1.365 177.996 176.600 0.053 0.000 1.046 90 E CA 0.980 57.394 56.400 0.023 0.000 0.870 90 E CB -0.847 28.868 29.700 0.025 0.000 0.818 90 E HN 0.278 nan 8.360 nan 0.000 0.527 91 V N -2.209 117.706 119.914 0.002 0.000 3.271 91 V HA 0.206 4.328 4.120 0.002 0.000 0.327 91 V C 1.697 177.872 176.094 0.135 0.000 1.389 91 V CA -0.074 62.249 62.300 0.039 0.000 1.156 91 V CB 0.013 31.739 31.823 -0.162 0.000 1.103 91 V HN -0.028 nan 8.190 nan 0.000 0.453 92 E N 0.776 121.018 120.200 0.071 0.000 2.070 92 E HA -0.177 4.174 4.350 0.002 0.000 0.197 92 E C 0.163 176.903 176.600 0.234 0.000 1.004 92 E CA 1.459 57.907 56.400 0.080 0.000 0.805 92 E CB 0.087 29.707 29.700 -0.132 0.000 0.744 92 E HN 0.822 nan 8.360 nan 0.000 0.451 93 H N -2.255 116.881 119.070 0.110 0.000 2.572 93 H HA 0.303 4.861 4.556 0.002 0.000 0.359 93 H C -1.201 174.136 175.328 0.016 0.000 1.134 93 H CA -0.799 55.128 56.048 -0.202 0.000 1.187 93 H CB 1.180 30.711 29.762 -0.384 0.000 1.597 93 H HN 0.006 nan 8.280 nan 0.000 0.524 94 F N 2.769 122.577 119.950 -0.236 0.000 2.514 94 F HA 0.132 4.660 4.527 0.002 0.000 0.374 94 F C -0.423 175.312 175.800 -0.108 0.000 1.532 94 F CA -0.443 57.518 58.000 -0.066 0.000 1.082 94 F CB -0.006 39.066 39.000 0.121 0.000 1.610 94 F HN 0.498 nan 8.300 nan 0.000 0.531 95 H N 0.420 119.499 119.070 0.014 0.000 2.815 95 H HA 0.300 4.857 4.556 0.002 0.000 0.350 95 H C 0.742 176.052 175.328 -0.029 0.000 1.080 95 H CA 0.310 56.331 56.048 -0.045 0.000 1.433 95 H CB 0.695 30.438 29.762 -0.032 0.000 1.432 95 H HN 0.297 nan 8.280 nan 0.000 0.592 96 T N 0.245 114.838 114.554 0.065 0.000 2.867 96 T HA 0.589 4.940 4.350 0.002 0.000 0.282 96 T C 0.374 175.068 174.700 -0.010 0.000 1.000 96 T CA -1.026 61.075 62.100 0.002 0.000 1.042 96 T CB 0.935 69.768 68.868 -0.058 0.000 0.973 96 T HN 0.398 nan 8.240 nan 0.000 0.465 97 M N 2.930 122.490 119.600 -0.066 0.000 2.149 97 M HA 0.396 4.878 4.480 0.002 0.000 0.342 97 M C 0.136 176.301 176.300 -0.225 0.000 1.068 97 M CA -0.619 54.614 55.300 -0.112 0.000 0.991 97 M CB 1.763 34.317 32.600 -0.076 0.000 1.596 97 M HN 0.495 nan 8.290 nan 0.000 0.439 98 R N 3.268 123.665 120.500 -0.172 0.000 2.267 98 R HA 0.479 4.820 4.340 0.002 0.000 0.319 98 R C -0.779 175.393 176.300 -0.213 0.000 1.067 98 R CA -0.260 55.729 56.100 -0.184 0.000 0.936 98 R CB 0.706 30.940 30.300 -0.110 0.000 1.006 98 R HN 0.530 nan 8.270 nan 0.000 0.452 99 I N 2.619 123.008 120.570 -0.303 0.000 2.378 99 I HA 0.138 4.309 4.170 0.002 0.000 0.291 99 I C 0.335 176.416 176.117 -0.059 0.000 0.992 99 I CA -0.960 60.181 61.300 -0.265 0.000 1.154 99 I CB 1.363 38.981 38.000 -0.636 0.000 1.315 99 I HN 0.612 nan 8.210 nan 0.000 0.448 100 N N 5.397 124.139 118.700 0.069 0.000 2.454 100 N HA -0.014 4.727 4.740 0.002 0.000 0.260 100 N C 0.093 175.733 175.510 0.218 0.000 1.218 100 N CA -0.209 52.904 53.050 0.104 0.000 0.904 100 N CB 0.652 39.191 38.487 0.087 0.000 1.065 100 N HN 0.483 nan 8.380 nan 0.000 0.462 101 Q N 4.366 124.242 119.800 0.126 0.000 2.235 101 Q HA 0.431 4.772 4.340 0.002 0.000 0.250 101 Q C -2.776 173.216 176.000 -0.013 0.000 0.909 101 Q CA -1.938 53.950 55.803 0.143 0.000 0.910 101 Q CB 0.876 29.642 28.738 0.047 0.000 1.223 101 Q HN 0.319 nan 8.270 nan 0.000 0.432 102 P HA 0.050 nan 4.420 nan 0.000 0.268 102 P C -0.695 176.469 177.300 -0.226 0.000 1.204 102 P CA 0.101 63.127 63.100 -0.124 0.000 0.768 102 P CB 0.446 32.023 31.700 -0.205 0.000 0.842 103 S N 2.301 117.903 115.700 -0.163 0.000 2.575 103 S HA 0.264 4.735 4.470 0.002 0.000 0.295 103 S C 1.561 176.029 174.600 -0.220 0.000 1.267 103 S CA 0.828 58.890 58.200 -0.229 0.000 1.074 103 S CB -0.645 62.486 63.200 -0.115 0.000 0.829 103 S HN 0.956 nan 8.310 nan 0.000 0.497 104 G N 2.876 111.455 108.800 -0.369 0.000 2.153 104 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 104 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 104 G C 0.248 175.316 174.900 0.279 0.000 0.994 104 G CA -0.036 45.040 45.100 -0.040 0.000 0.698 104 G HN 0.884 nan 8.290 nan 0.000 0.521 105 W N -2.696 118.627 121.300 0.039 0.000 5.950 105 W HA -0.194 4.467 4.660 0.002 0.000 0.383 105 W C 0.220 176.677 176.519 -0.104 0.000 1.418 105 W CA 0.444 57.736 57.345 -0.089 0.000 0.994 105 W CB -2.593 26.820 29.460 -0.078 0.000 2.552 105 W HN 0.369 nan 8.180 nan 0.000 1.551 106 F N 0.457 120.326 119.950 -0.135 0.000 2.396 106 F HA 0.483 5.011 4.527 0.002 0.000 0.343 106 F C 0.604 176.244 175.800 -0.267 0.000 1.104 106 F CA -0.095 57.863 58.000 -0.069 0.000 1.161 106 F CB 0.502 39.475 39.000 -0.045 0.000 1.146 106 F HN -0.214 nan 8.300 nan 0.000 0.522 107 Y N -0.079 120.399 120.300 0.297 0.000 2.534 107 Y HA 0.442 4.993 4.550 0.002 0.000 0.345 107 Y C -0.181 175.838 175.900 0.199 0.000 1.031 107 Y CA -1.190 57.069 58.100 0.265 0.000 1.022 107 Y CB 2.094 40.716 38.460 0.270 0.000 1.292 107 Y HN 0.530 nan 8.280 nan 0.000 0.459 108 S N -1.360 114.547 115.700 0.345 0.000 2.651 108 S HA 0.286 4.757 4.470 0.002 0.000 0.291 108 S C 0.916 175.652 174.600 0.227 0.000 1.141 108 S CA -0.013 58.327 58.200 0.234 0.000 1.027 108 S CB 1.454 64.758 63.200 0.173 0.000 1.043 108 S HN 0.820 nan 8.310 nan 0.000 0.530 109 T N -0.344 114.299 114.554 0.148 0.000 2.746 109 T HA -0.175 4.176 4.350 0.002 0.000 0.267 109 T C 1.622 176.393 174.700 0.120 0.000 1.039 109 T CA 1.410 63.574 62.100 0.107 0.000 1.142 109 T CB -0.678 68.228 68.868 0.064 0.000 0.866 109 T HN 0.723 nan 8.240 nan 0.000 0.444 110 K N 1.849 122.325 120.400 0.126 0.000 2.032 110 K HA -0.230 4.091 4.320 0.002 0.000 0.218 110 K C 2.625 179.341 176.600 0.193 0.000 1.054 110 K CA 1.862 58.230 56.287 0.135 0.000 0.941 110 K CB -0.885 31.690 32.500 0.124 0.000 0.720 110 K HN 0.406 nan 8.250 nan 0.000 0.449 111 A N 0.752 123.733 122.820 0.269 0.000 1.917 111 A HA -0.190 4.131 4.320 0.002 0.000 0.219 111 A C 2.179 179.991 177.584 0.380 0.000 1.182 111 A CA 1.931 54.224 52.037 0.427 0.000 0.633 111 A CB -0.655 18.693 19.000 0.580 0.000 0.819 111 A HN 0.391 nan 8.150 nan 0.000 0.448 112 L N -1.492 119.874 121.223 0.238 0.000 2.131 112 L HA -0.090 4.251 4.340 0.002 0.000 0.206 112 L C 2.825 179.736 176.870 0.069 0.000 1.087 112 L CA 0.711 55.603 54.840 0.088 0.000 0.767 112 L CB -0.450 41.575 42.059 -0.056 0.000 0.917 112 L HN 0.257 nan 8.230 nan 0.000 0.441 113 R N 0.390 120.937 120.500 0.078 0.000 2.083 113 R HA -0.132 4.209 4.340 0.002 0.000 0.237 113 R C 2.286 178.642 176.300 0.094 0.000 1.137 113 R CA 1.657 57.795 56.100 0.063 0.000 0.951 113 R CB -1.299 29.037 30.300 0.060 0.000 0.851 113 R HN 0.440 nan 8.270 nan 0.000 0.434 114 G N 1.178 110.063 108.800 0.141 0.000 2.450 114 G HA2 -0.216 3.745 3.960 0.002 0.000 0.220 114 G HA3 -0.216 3.745 3.960 0.002 0.000 0.220 114 G C 1.627 176.641 174.900 0.191 0.000 1.130 114 G CA 0.412 45.616 45.100 0.172 0.000 0.760 114 G HN 0.180 nan 8.290 nan 0.000 0.557 115 L N -0.083 121.244 121.223 0.173 0.000 2.093 115 L HA -0.090 4.251 4.340 0.002 0.000 0.208 115 L C 3.005 179.970 176.870 0.158 0.000 1.085 115 L CA 0.751 55.704 54.840 0.189 0.000 0.755 115 L CB -0.376 41.736 42.059 0.088 0.000 0.904 115 L HN 0.254 nan 8.230 nan 0.000 0.435 116 C N -0.156 119.198 119.300 0.089 0.000 2.446 116 C HA -0.129 4.332 4.460 0.002 0.000 0.277 116 C C 2.417 177.433 174.990 0.043 0.000 1.275 116 C CA 0.447 59.489 59.018 0.040 0.000 1.727 116 C CB -0.794 26.950 27.740 0.008 0.000 2.010 116 C HN 0.570 nan 8.230 nan 0.000 0.486 117 D N 0.858 121.294 120.400 0.060 0.000 2.117 117 D HA -0.115 4.526 4.640 0.002 0.000 0.197 117 D C 2.163 178.503 176.300 0.067 0.000 0.987 117 D CA 0.988 55.013 54.000 0.041 0.000 0.829 117 D CB -0.827 40.004 40.800 0.051 0.000 0.961 117 D HN 0.287 nan 8.370 nan 0.000 0.460 118 V N 0.510 120.527 119.914 0.172 0.000 2.287 118 V HA -0.219 3.902 4.120 0.002 0.000 0.248 118 V C 2.112 178.406 176.094 0.333 0.000 1.053 118 V CA 1.516 64.009 62.300 0.321 0.000 1.027 118 V CB -0.452 31.619 31.823 0.413 0.000 0.646 118 V HN 0.419 nan 8.190 nan 0.000 0.447 119 W N 0.436 121.669 121.300 -0.110 0.000 2.467 119 W HA -0.120 4.541 4.660 0.002 0.000 0.275 119 W C 2.356 178.754 176.519 -0.202 0.000 1.239 119 W CA 1.374 58.543 57.345 -0.293 0.000 1.266 119 W CB 0.248 29.206 29.460 -0.836 0.000 1.112 119 W HN 0.401 nan 8.180 nan 0.000 0.576 120 E N 0.904 121.002 120.200 -0.171 0.000 2.216 120 E HA -0.226 4.125 4.350 0.002 0.000 0.192 120 E C 2.111 178.507 176.600 -0.341 0.000 0.988 120 E CA 0.906 57.147 56.400 -0.264 0.000 0.834 120 E CB -0.098 29.511 29.700 -0.152 0.000 0.772 120 E HN 0.184 nan 8.360 nan 0.000 0.479 121 K N -0.553 119.638 120.400 -0.348 0.000 2.044 121 K HA -0.105 4.217 4.320 0.002 0.000 0.204 121 K C 1.225 177.348 176.600 -0.795 0.000 1.049 121 K CA 1.325 57.249 56.287 -0.605 0.000 0.945 121 K CB -0.028 32.045 32.500 -0.711 0.000 0.724 121 K HN 0.147 nan 8.250 nan 0.000 0.440 122 W N 0.002 121.117 121.300 -0.308 0.000 3.058 122 W HA 0.302 4.963 4.660 0.002 0.000 0.306 122 W C 0.910 177.034 176.519 -0.658 0.000 1.188 122 W CA -0.407 56.710 57.345 -0.381 0.000 1.651 122 W CB 0.604 30.034 29.460 -0.050 0.000 1.051 122 W HN 0.111 nan 8.180 nan 0.000 0.592 123 G N -0.225 108.004 108.800 -0.952 0.000 3.209 123 G HA2 0.313 4.275 3.960 0.002 0.000 0.236 123 G HA3 0.313 4.275 3.960 0.002 0.000 0.236 123 G C 0.553 174.748 174.900 -1.175 0.000 1.329 123 G CA 0.170 44.163 45.100 -1.846 0.000 1.015 123 G HN -0.106 nan 8.290 nan 0.000 0.571 124 S N -2.075 113.017 115.700 -1.013 0.000 2.528 124 S HA 0.340 4.812 4.470 0.002 0.000 0.219 124 S C 1.824 176.261 174.600 -0.271 0.000 0.985 124 S CA 1.091 59.070 58.200 -0.369 0.000 0.914 124 S CB 0.186 63.365 63.200 -0.035 0.000 0.776 124 S HN 2.440 nan 8.310 nan 0.000 0.526 125 G N 0.790 109.320 108.800 -0.450 0.000 2.217 125 G HA2 -0.210 3.751 3.960 0.002 0.000 0.246 125 G HA3 -0.210 3.751 3.960 0.002 0.000 0.246 125 G C -0.064 174.958 174.900 0.202 0.000 0.990 125 G CA 0.177 45.224 45.100 -0.089 0.000 0.627 125 G HN 0.530 nan 8.290 nan 0.000 0.522 126 L N 2.106 123.516 121.223 0.312 0.000 2.305 126 L HA 0.642 4.983 4.340 0.002 0.000 0.281 126 L C 1.044 178.112 176.870 0.330 0.000 1.085 126 L CA 0.198 55.220 54.840 0.303 0.000 0.813 126 L CB 1.456 43.686 42.059 0.286 0.000 1.157 126 L HN 0.450 nan 8.230 nan 0.000 0.436 127 T N -0.329 114.353 114.554 0.213 0.000 2.831 127 T HA 0.453 4.804 4.350 0.002 0.000 0.287 127 T C -0.587 174.203 174.700 0.151 0.000 1.070 127 T CA -0.975 61.222 62.100 0.160 0.000 1.010 127 T CB 1.890 70.922 68.868 0.273 0.000 1.264 127 T HN 0.548 nan 8.240 nan 0.000 0.532 128 N N -0.291 118.449 118.700 0.067 0.000 2.346 128 N HA 0.525 5.266 4.740 0.002 0.000 0.289 128 N C -2.006 173.417 175.510 -0.144 0.000 1.027 128 N CA -0.550 52.516 53.050 0.027 0.000 0.864 128 N CB 1.833 40.310 38.487 -0.017 0.000 1.370 128 N HN 0.474 nan 8.380 nan 0.000 0.481 129 F N 1.867 121.693 119.950 -0.206 0.000 2.646 129 F HA 0.335 4.863 4.527 0.002 0.000 0.364 129 F C -0.048 175.594 175.800 -0.264 0.000 1.137 129 F CA -0.463 57.254 58.000 -0.473 0.000 1.085 129 F CB 0.740 39.444 39.000 -0.494 0.000 1.331 129 F HN 0.488 nan 8.300 nan 0.000 0.472 130 H N 0.148 119.188 119.070 -0.050 0.000 2.824 130 H HA 0.673 5.231 4.556 0.002 0.000 0.345 130 H C 0.398 175.677 175.328 -0.082 0.000 1.252 130 H CA -0.592 55.381 56.048 -0.125 0.000 1.246 130 H CB 1.357 31.020 29.762 -0.166 0.000 1.908 130 H HN 0.582 nan 8.280 nan 0.000 0.601 131 G N -0.356 108.507 108.800 0.105 0.000 2.569 131 G HA2 0.106 4.067 3.960 0.002 0.000 0.249 131 G HA3 0.106 4.067 3.960 0.002 0.000 0.249 131 G C 0.660 175.612 174.900 0.087 0.000 1.216 131 G CA -0.175 44.962 45.100 0.061 0.000 0.845 131 G HN 0.577 nan 8.290 nan 0.000 0.568 132 S N 0.130 115.861 115.700 0.050 0.000 2.359 132 S HA -0.163 4.308 4.470 0.002 0.000 0.224 132 S C 2.722 177.380 174.600 0.097 0.000 1.035 132 S CA 2.007 60.240 58.200 0.054 0.000 1.018 132 S CB -0.337 62.878 63.200 0.025 0.000 0.876 132 S HN 0.737 nan 8.310 nan 0.000 0.448 133 T N -0.126 114.474 114.554 0.077 0.000 2.803 133 T HA 0.128 4.479 4.350 0.002 0.000 0.269 133 T C 1.629 176.422 174.700 0.154 0.000 1.052 133 T CA 1.378 63.526 62.100 0.079 0.000 1.136 133 T CB -0.335 68.550 68.868 0.028 0.000 0.864 133 T HN 0.629 nan 8.240 nan 0.000 0.467 134 G N 0.637 109.574 108.800 0.229 0.000 2.797 134 G HA2 -0.126 3.835 3.960 0.002 0.000 0.195 134 G HA3 -0.126 3.835 3.960 0.002 0.000 0.195 134 G C -0.338 174.770 174.900 0.348 0.000 1.026 134 G CA -0.305 45.044 45.100 0.415 0.000 0.759 134 G HN 0.434 nan 8.290 nan 0.000 0.475 135 D N 1.221 121.716 120.400 0.158 0.000 2.419 135 D HA 0.243 4.884 4.640 0.002 0.000 0.236 135 D C 0.939 177.296 176.300 0.096 0.000 1.165 135 D CA 0.363 54.416 54.000 0.089 0.000 0.882 135 D CB 1.076 41.867 40.800 -0.015 0.000 1.201 135 D HN 0.343 nan 8.370 nan 0.000 0.443 136 I N 1.968 122.533 120.570 -0.007 0.000 2.556 136 I HA -0.008 4.163 4.170 0.002 0.000 0.284 136 I C 0.534 176.432 176.117 -0.364 0.000 1.114 136 I CA -0.038 61.060 61.300 -0.337 0.000 1.418 136 I CB 0.460 38.148 38.000 -0.519 0.000 1.394 136 I HN 0.035 nan 8.210 nan 0.000 0.552 137 I N 7.207 127.587 120.570 -0.315 0.000 2.307 137 I HA 0.256 4.427 4.170 0.002 0.000 0.289 137 I C -0.053 175.987 176.117 -0.130 0.000 1.021 137 I CA -0.087 61.086 61.300 -0.212 0.000 1.224 137 I CB 0.113 38.041 38.000 -0.120 0.000 1.376 137 I HN 0.413 nan 8.210 nan 0.000 0.470 138 F N 6.312 125.914 119.950 -0.580 0.000 2.445 138 F HA 0.201 4.729 4.527 0.002 0.000 0.359 138 F C 0.228 175.646 175.800 -0.636 0.000 1.101 138 F CA -0.849 56.490 58.000 -1.102 0.000 1.177 138 F CB 1.361 39.277 39.000 -1.808 0.000 1.110 138 F HN 0.305 nan 8.300 nan 0.000 0.522 139 L N 4.436 125.651 121.223 -0.013 0.000 2.295 139 L HA 0.613 4.954 4.340 0.002 0.000 0.281 139 L C -0.086 176.822 176.870 0.064 0.000 1.018 139 L CA -0.204 54.701 54.840 0.110 0.000 0.841 139 L CB 0.771 42.900 42.059 0.117 0.000 1.218 139 L HN 0.705 nan 8.230 nan 0.000 0.424 140 G N 2.269 110.885 108.800 -0.306 0.000 3.081 140 G HA2 0.034 3.995 3.960 0.002 0.000 0.603 140 G HA3 0.034 3.995 3.960 0.002 0.000 0.603 140 G C -0.361 174.249 174.900 -0.484 0.000 1.106 140 G CA -0.053 44.254 45.100 -1.321 0.000 1.001 140 G HN 0.941 nan 8.290 nan 0.000 0.445 141 T N 0.870 115.363 114.554 -0.101 0.000 2.754 141 T HA 0.799 5.150 4.350 0.002 0.000 0.296 141 T C 0.243 175.041 174.700 0.163 0.000 1.205 141 T CA -0.622 61.535 62.100 0.096 0.000 1.009 141 T CB 1.255 70.308 68.868 0.308 0.000 1.368 141 T HN 0.734 nan 8.240 nan 0.000 0.509 142 R N 0.531 121.252 120.500 0.368 0.000 2.758 142 R HA 0.565 4.907 4.340 0.002 0.000 0.265 142 R C 1.447 177.965 176.300 0.363 0.000 1.016 142 R CA -0.740 55.597 56.100 0.397 0.000 1.040 142 R CB 0.900 31.484 30.300 0.475 0.000 1.152 142 R HN 0.589 nan 8.270 nan 0.000 0.503 143 S N 1.255 117.120 115.700 0.276 0.000 2.365 143 S HA -0.172 4.299 4.470 0.002 0.000 0.225 143 S C 0.610 175.228 174.600 0.030 0.000 1.039 143 S CA 1.758 60.025 58.200 0.111 0.000 1.033 143 S CB -0.135 63.068 63.200 0.005 0.000 0.887 143 S HN 0.553 nan 8.310 nan 0.000 0.447 144 E N -0.239 119.909 120.200 -0.088 0.000 2.311 144 E HA 0.188 4.539 4.350 0.002 0.000 0.198 144 E C -0.159 176.266 176.600 -0.291 0.000 1.115 144 E CA 0.130 56.411 56.400 -0.199 0.000 1.140 144 E CB -0.158 29.398 29.700 -0.241 0.000 1.204 144 E HN 0.548 nan 8.360 nan 0.000 0.446 145 Y N -0.809 119.558 120.300 0.111 0.000 2.441 145 Y HA 0.271 4.823 4.550 0.002 0.000 0.266 145 Y C 1.425 177.296 175.900 -0.048 0.000 1.093 145 Y CA -0.594 57.553 58.100 0.077 0.000 1.246 145 Y CB -0.004 38.634 38.460 0.296 0.000 1.262 145 Y HN -0.020 nan 8.280 nan 0.000 0.518 146 L N -0.051 121.279 121.223 0.179 0.000 1.978 146 L HA -0.303 4.039 4.340 0.002 0.000 0.218 146 L C 2.501 179.395 176.870 0.041 0.000 1.075 146 L CA 2.087 57.003 54.840 0.128 0.000 0.767 146 L CB -0.672 41.438 42.059 0.085 0.000 0.890 146 L HN 0.158 nan 8.230 nan 0.000 0.434 147 Q N -0.002 119.791 119.800 -0.012 0.000 2.020 147 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 147 Q C -0.308 175.630 176.000 -0.103 0.000 0.982 147 Q CA 2.014 57.810 55.803 -0.013 0.000 0.838 147 Q CB -1.279 27.439 28.738 -0.033 0.000 0.899 147 Q HN 0.254 nan 8.270 nan 0.000 0.423 148 P HA -0.158 nan 4.420 nan 0.000 0.215 148 P C 1.430 178.283 177.300 -0.744 0.000 1.157 148 P CA 1.438 64.189 63.100 -0.582 0.000 0.868 148 P CB -0.379 30.703 31.700 -1.030 0.000 0.788 149 C N -0.992 117.755 119.300 -0.922 0.000 2.385 149 C HA -0.215 4.246 4.460 0.002 0.000 0.275 149 C C 2.505 177.479 174.990 -0.026 0.000 1.207 149 C CA 0.989 59.725 59.018 -0.469 0.000 1.760 149 C CB -2.153 25.578 27.740 -0.016 0.000 2.051 149 C HN 0.195 nan 8.230 nan 0.000 0.467 150 F N 1.523 121.412 119.950 -0.100 0.000 2.325 150 F HA 0.038 4.566 4.527 0.002 0.000 0.299 150 F C 2.184 177.954 175.800 -0.051 0.000 1.090 150 F CA 1.937 59.913 58.000 -0.039 0.000 1.392 150 F CB -0.679 38.281 39.000 -0.068 0.000 1.053 150 F HN 0.358 nan 8.300 nan 0.000 0.521 151 E N 0.010 120.020 120.200 -0.317 0.000 2.110 151 E HA -0.211 4.140 4.350 0.002 0.000 0.193 151 E C 1.518 177.983 176.600 -0.225 0.000 0.988 151 E CA 1.530 57.724 56.400 -0.343 0.000 0.804 151 E CB -0.112 29.478 29.700 -0.182 0.000 0.745 151 E HN 0.445 nan 8.360 nan 0.000 0.458 152 D N 0.053 120.390 120.400 -0.104 0.000 2.149 152 D HA -0.039 4.602 4.640 0.002 0.000 0.206 152 D C 1.950 178.294 176.300 0.073 0.000 0.967 152 D CA 0.484 54.510 54.000 0.044 0.000 0.848 152 D CB -0.069 40.852 40.800 0.202 0.000 0.998 152 D HN 0.039 nan 8.370 nan 0.000 0.474 153 L N 0.437 121.720 121.223 0.101 0.000 2.021 153 L HA -0.146 4.195 4.340 0.002 0.000 0.215 153 L C 2.327 179.232 176.870 0.057 0.000 1.074 153 L CA 1.648 56.587 54.840 0.164 0.000 0.760 153 L CB -0.686 41.516 42.059 0.238 0.000 0.889 153 L HN 0.131 nan 8.230 nan 0.000 0.433 154 G N -1.372 107.327 108.800 -0.168 0.000 2.776 154 G HA2 -0.148 3.814 3.960 0.002 0.000 0.209 154 G HA3 -0.148 3.814 3.960 0.002 0.000 0.209 154 G C 1.034 175.854 174.900 -0.133 0.000 1.145 154 G CA 0.288 45.245 45.100 -0.238 0.000 0.791 154 G HN 0.319 nan 8.290 nan 0.000 0.530 155 N N -0.418 118.244 118.700 -0.064 0.000 2.171 155 N HA 0.210 4.951 4.740 0.002 0.000 0.212 155 N C 0.460 175.992 175.510 0.037 0.000 1.184 155 N CA -0.277 52.763 53.050 -0.017 0.000 0.888 155 N CB 0.571 39.047 38.487 -0.019 0.000 1.038 155 N HN 0.193 nan 8.380 nan 0.000 0.517 156 L N 1.142 122.410 121.223 0.074 0.000 2.483 156 L HA 0.004 4.345 4.340 0.002 0.000 0.276 156 L C 1.980 178.905 176.870 0.091 0.000 1.213 156 L CA 0.209 55.118 54.840 0.115 0.000 0.843 156 L CB 0.791 42.966 42.059 0.193 0.000 1.107 156 L HN 0.187 nan 8.230 nan 0.000 0.487 157 E N 2.381 122.637 120.200 0.092 0.000 2.118 157 E HA -0.123 4.228 4.350 0.002 0.000 0.195 157 E C 0.238 176.885 176.600 0.078 0.000 0.992 157 E CA 0.916 57.361 56.400 0.074 0.000 0.804 157 E CB 0.208 29.952 29.700 0.073 0.000 0.741 157 E HN 0.445 nan 8.360 nan 0.000 0.458 158 I N 2.413 123.056 120.570 0.121 0.000 2.428 158 I HA 0.276 4.447 4.170 0.002 0.000 0.279 158 I C -2.440 173.767 176.117 0.149 0.000 1.040 158 I CA -2.212 59.154 61.300 0.111 0.000 1.171 158 I CB 1.450 39.545 38.000 0.159 0.000 1.312 158 I HN -0.105 nan 8.210 nan 0.000 0.470 159 P HA 0.433 nan 4.420 nan 0.000 0.279 159 P C -1.085 176.192 177.300 -0.038 0.000 1.252 159 P CA -0.324 62.829 63.100 0.088 0.000 0.811 159 P CB 0.780 32.496 31.700 0.027 0.000 1.035 160 F N 0.198 120.216 119.950 0.114 0.000 2.529 160 F HA 0.333 4.862 4.527 0.002 0.000 0.320 160 F C 0.533 176.421 175.800 0.148 0.000 1.118 160 F CA -0.403 57.671 58.000 0.122 0.000 0.915 160 F CB 1.651 40.718 39.000 0.112 0.000 1.161 160 F HN 0.169 nan 8.300 nan 0.000 0.445 161 D N 1.931 122.508 120.400 0.296 0.000 2.388 161 D HA 0.395 5.036 4.640 0.002 0.000 0.254 161 D C -0.168 176.317 176.300 0.308 0.000 1.111 161 D CA -0.281 53.933 54.000 0.355 0.000 0.993 161 D CB 1.145 42.121 40.800 0.294 0.000 1.118 161 D HN 0.146 nan 8.370 nan 0.000 0.502 162 I N 1.013 121.772 120.570 0.315 0.000 2.638 162 I HA 0.269 4.440 4.170 0.002 0.000 0.286 162 I C 1.429 177.616 176.117 0.118 0.000 1.088 162 I CA -0.372 61.025 61.300 0.161 0.000 1.397 162 I CB 0.323 38.382 38.000 0.098 0.000 1.414 162 I HN 0.301 nan 8.210 nan 0.000 0.566 163 G N 3.147 111.947 108.800 0.001 0.000 2.535 163 G HA2 0.526 4.487 3.960 0.002 0.000 0.282 163 G HA3 0.526 4.487 3.960 0.002 0.000 0.282 163 G C -0.070 174.763 174.900 -0.112 0.000 1.350 163 G CA -0.440 44.621 45.100 -0.064 0.000 1.039 163 G HN 0.824 nan 8.290 nan 0.000 0.509 164 G N -1.050 107.667 108.800 -0.138 0.000 2.400 164 G HA2 0.590 4.551 3.960 0.002 0.000 0.333 164 G HA3 0.590 4.551 3.960 0.002 0.000 0.333 164 G C -0.244 174.594 174.900 -0.103 0.000 1.143 164 G CA 0.445 45.450 45.100 -0.157 0.000 0.914 164 G HN 1.271 nan 8.290 nan 0.000 0.480 165 S N -0.185 115.458 115.700 -0.095 0.000 2.705 165 S HA 0.914 5.385 4.470 0.002 0.000 0.280 165 S C 0.534 175.104 174.600 -0.051 0.000 1.174 165 S CA 0.218 58.380 58.200 -0.064 0.000 0.823 165 S CB 1.337 64.505 63.200 -0.053 0.000 1.162 165 S HN 2.515 nan 8.310 nan 0.000 0.487 166 G N 1.048 109.837 108.800 -0.019 0.000 2.539 166 G HA2 -0.175 3.787 3.960 0.002 0.000 0.256 166 G HA3 -0.175 3.787 3.960 0.002 0.000 0.256 166 G C -0.047 174.874 174.900 0.035 0.000 1.233 166 G CA -0.101 45.007 45.100 0.013 0.000 0.936 166 G HN 1.640 nan 8.290 nan 0.000 0.571 167 S N 2.700 118.426 115.700 0.044 0.000 3.681 167 S HA 0.523 4.994 4.470 0.002 0.000 0.203 167 S C -0.130 174.493 174.600 0.039 0.000 1.408 167 S CA 0.521 58.783 58.200 0.103 0.000 0.942 167 S CB -0.074 63.186 63.200 0.100 0.000 1.437 167 S HN 0.903 nan 8.310 nan 0.000 0.482 168 D N 0.224 120.656 120.400 0.054 0.000 2.921 168 D HA 0.243 4.885 4.640 0.002 0.000 0.329 168 D C -0.776 175.567 176.300 0.072 0.000 1.293 168 D CA -0.925 52.985 54.000 -0.150 0.000 0.964 168 D CB 0.085 40.702 40.800 -0.305 0.000 1.435 168 D HN 0.130 nan 8.370 nan 0.000 0.548 169 L N 0.998 122.103 121.223 -0.197 0.000 2.325 169 L HA 0.357 4.698 4.340 0.002 0.000 0.284 169 L C 0.163 177.016 176.870 -0.028 0.000 1.089 169 L CA -0.169 54.700 54.840 0.048 0.000 0.836 169 L CB -0.116 41.882 42.059 -0.102 0.000 1.184 169 L HN 0.262 nan 8.230 nan 0.000 0.444 170 R N 2.608 123.135 120.500 0.045 0.000 2.801 170 R HA 0.180 4.521 4.340 0.002 0.000 0.273 170 R C -0.049 176.233 176.300 -0.029 0.000 1.080 170 R CA -0.333 55.755 56.100 -0.019 0.000 1.197 170 R CB -0.242 30.049 30.300 -0.016 0.000 1.109 170 R HN 0.613 nan 8.270 nan 0.000 0.535 171 T N 4.660 119.182 114.554 -0.053 0.000 2.792 171 T HA 0.091 4.442 4.350 0.002 0.000 0.286 171 T C -2.076 172.611 174.700 -0.023 0.000 0.970 171 T CA -0.602 61.467 62.100 -0.052 0.000 1.187 171 T CB 0.119 68.959 68.868 -0.046 0.000 0.915 171 T HN 0.247 nan 8.240 nan 0.000 0.529 172 P HA 0.242 nan 4.420 nan 0.000 0.269 172 P C -0.535 176.724 177.300 -0.067 0.000 1.215 172 P CA -0.384 62.713 63.100 -0.006 0.000 0.780 172 P CB 0.611 32.320 31.700 0.015 0.000 0.898 173 S N 0.298 115.955 115.700 -0.072 0.000 2.627 173 S HA 0.920 5.391 4.470 0.002 0.000 0.283 173 S C -1.402 173.106 174.600 -0.152 0.000 1.127 173 S CA -0.908 57.179 58.200 -0.189 0.000 0.863 173 S CB 1.978 65.096 63.200 -0.138 0.000 1.121 173 S HN 0.562 nan 8.310 nan 0.000 0.479 174 A N 0.481 123.137 122.820 -0.273 0.000 2.517 174 A HA 0.682 5.003 4.320 0.002 0.000 0.297 174 A C 0.164 177.673 177.584 -0.124 0.000 1.050 174 A CA -0.547 51.403 52.037 -0.144 0.000 0.694 174 A CB 0.327 19.255 19.000 -0.121 0.000 1.277 174 A HN 2.090 nan 8.150 nan 0.000 0.400 175 C N 2.668 121.976 119.300 0.013 0.000 2.705 175 C HA 0.424 4.885 4.460 0.002 0.000 0.365 175 C C 2.154 177.189 174.990 0.076 0.000 1.353 175 C CA 0.184 59.269 59.018 0.112 0.000 2.339 175 C CB -0.453 27.349 27.740 0.103 0.000 2.576 175 C HN 1.195 nan 8.230 nan 0.000 0.716 176 M N 1.761 121.460 119.600 0.165 0.000 2.435 176 M HA 0.173 4.654 4.480 0.002 0.000 0.262 176 M C 1.297 177.630 176.300 0.055 0.000 1.065 176 M CA 1.765 57.190 55.300 0.210 0.000 1.076 176 M CB -1.726 31.048 32.600 0.289 0.000 1.403 176 M HN 1.308 nan 8.290 nan 0.000 0.454 177 G N 2.607 111.401 108.800 -0.010 0.000 2.672 177 G HA2 -0.322 3.639 3.960 0.002 0.000 0.356 177 G HA3 -0.322 3.639 3.960 0.002 0.000 0.356 177 G C -1.296 173.564 174.900 -0.066 0.000 1.312 177 G CA 0.837 45.887 45.100 -0.083 0.000 0.980 177 G HN 0.474 nan 8.290 nan 0.000 0.540 178 P HA -0.004 nan 4.420 nan 0.000 0.226 178 P C 1.682 178.935 177.300 -0.079 0.000 1.146 178 P CA 2.246 65.303 63.100 -0.072 0.000 0.773 178 P CB -0.366 31.291 31.700 -0.072 0.000 0.772 179 A N 0.011 122.767 122.820 -0.106 0.000 1.873 179 A HA -0.065 4.257 4.320 0.002 0.000 0.215 179 A C 2.094 179.685 177.584 0.011 0.000 1.186 179 A CA 1.470 53.428 52.037 -0.132 0.000 0.616 179 A CB -0.994 17.798 19.000 -0.347 0.000 0.823 179 A HN 0.256 nan 8.150 nan 0.000 0.442 180 L N -2.681 118.577 121.223 0.057 0.000 3.174 180 L HA 0.246 4.587 4.340 0.002 0.000 0.283 180 L C 0.234 177.095 176.870 -0.016 0.000 1.187 180 L CA -0.403 54.471 54.840 0.056 0.000 1.018 180 L CB 1.016 43.148 42.059 0.122 0.000 1.433 180 L HN 0.371 nan 8.230 nan 0.000 0.593 181 C N 1.468 120.743 119.300 -0.042 0.000 2.382 181 C HA 0.335 4.796 4.460 0.002 0.000 0.327 181 C C 1.542 176.462 174.990 -0.116 0.000 1.250 181 C CA -0.430 58.517 59.018 -0.118 0.000 1.707 181 C CB 1.109 28.785 27.740 -0.105 0.000 2.272 181 C HN 0.533 nan 8.230 nan 0.000 0.506 182 E N 3.311 123.386 120.200 -0.208 0.000 2.479 182 E HA -0.000 4.351 4.350 0.002 0.000 0.193 182 E C 0.338 177.002 176.600 0.107 0.000 1.049 182 E CA 0.500 56.849 56.400 -0.086 0.000 0.870 182 E CB -0.143 29.505 29.700 -0.086 0.000 0.944 182 E HN 0.717 nan 8.360 nan 0.000 0.492 183 F N 1.761 121.699 119.950 -0.020 0.000 2.656 183 F HA 0.394 4.922 4.527 0.002 0.000 0.291 183 F C 1.394 177.184 175.800 -0.017 0.000 1.122 183 F CA -1.117 56.867 58.000 -0.028 0.000 1.427 183 F CB -0.874 38.129 39.000 0.005 0.000 1.125 183 F HN -0.069 nan 8.300 nan 0.000 0.583 184 A N -0.088 122.813 122.820 0.136 0.000 2.583 184 A HA -0.070 4.251 4.320 0.002 0.000 0.249 184 A C 1.191 178.810 177.584 0.060 0.000 1.035 184 A CA 0.350 52.407 52.037 0.033 0.000 0.777 184 A CB -0.614 18.361 19.000 -0.043 0.000 0.942 184 A HN 0.531 nan 8.150 nan 0.000 0.516 185 C N 2.007 121.361 119.300 0.090 0.000 2.696 185 C HA 0.431 4.892 4.460 0.002 0.000 0.264 185 C C 0.384 175.546 174.990 0.286 0.000 1.288 185 C CA 0.762 59.909 59.018 0.214 0.000 1.717 185 C CB -2.239 25.709 27.740 0.346 0.000 1.893 185 C HN 0.871 nan 8.230 nan 0.000 0.577 186 Y N -2.813 117.537 120.300 0.082 0.000 2.750 186 Y HA 0.477 5.029 4.550 0.002 0.000 0.335 186 Y C -1.093 174.833 175.900 0.043 0.000 1.252 186 Y CA -1.297 56.841 58.100 0.064 0.000 1.064 186 Y CB 0.043 38.535 38.460 0.053 0.000 1.321 186 Y HN -0.184 nan 8.280 nan 0.000 0.451 187 D N 1.805 122.309 120.400 0.173 0.000 2.470 187 D HA 0.119 4.760 4.640 0.002 0.000 0.226 187 D C 1.207 177.525 176.300 0.030 0.000 1.196 187 D CA 0.774 54.802 54.000 0.046 0.000 0.979 187 D CB 0.833 41.699 40.800 0.110 0.000 1.059 187 D HN 0.797 nan 8.370 nan 0.000 0.515 188 T N 1.030 115.430 114.554 -0.258 0.000 2.720 188 T HA -0.208 4.143 4.350 0.002 0.000 0.268 188 T C 2.192 176.861 174.700 -0.051 0.000 1.037 188 T CA 0.799 62.780 62.100 -0.198 0.000 1.144 188 T CB -0.275 68.417 68.868 -0.292 0.000 0.864 188 T HN 0.364 nan 8.240 nan 0.000 0.444 189 L N 0.590 121.762 121.223 -0.085 0.000 2.005 189 L HA -0.013 4.329 4.340 0.002 0.000 0.207 189 L C 3.059 179.919 176.870 -0.017 0.000 1.072 189 L CA 1.851 56.639 54.840 -0.087 0.000 0.744 189 L CB -0.782 41.181 42.059 -0.160 0.000 0.895 189 L HN 0.257 nan 8.230 nan 0.000 0.433 190 E N 0.788 120.995 120.200 0.013 0.000 2.070 190 E HA -0.268 4.083 4.350 0.002 0.000 0.197 190 E C 2.015 178.696 176.600 0.135 0.000 1.004 190 E CA 1.395 57.857 56.400 0.103 0.000 0.805 190 E CB -0.314 29.476 29.700 0.150 0.000 0.744 190 E HN 0.245 nan 8.360 nan 0.000 0.451 191 L N 0.311 121.535 121.223 0.001 0.000 2.012 191 L HA -0.193 4.148 4.340 0.002 0.000 0.210 191 L C 2.530 179.338 176.870 -0.102 0.000 1.073 191 L CA 2.336 56.990 54.840 -0.309 0.000 0.748 191 L CB -1.249 40.573 42.059 -0.395 0.000 0.891 191 L HN 0.503 nan 8.230 nan 0.000 0.431 192 C N -1.246 118.043 119.300 -0.019 0.000 2.432 192 C HA -0.233 4.228 4.460 0.002 0.000 0.277 192 C C 2.772 177.776 174.990 0.024 0.000 1.249 192 C CA 1.030 60.045 59.018 -0.005 0.000 1.725 192 C CB -1.248 26.466 27.740 -0.043 0.000 2.028 192 C HN 0.703 nan 8.230 nan 0.000 0.477 193 Y N 1.580 121.845 120.300 -0.058 0.000 2.145 193 Y HA -0.111 4.440 4.550 0.002 0.000 0.286 193 Y C 2.364 178.257 175.900 -0.011 0.000 1.145 193 Y CA 2.393 60.465 58.100 -0.047 0.000 1.148 193 Y CB -0.717 37.711 38.460 -0.055 0.000 0.981 193 Y HN 0.433 nan 8.280 nan 0.000 0.507 194 D N 0.199 120.694 120.400 0.159 0.000 2.104 194 D HA -0.218 4.424 4.640 0.002 0.000 0.194 194 D C 2.184 178.474 176.300 -0.016 0.000 0.994 194 D CA 1.860 55.927 54.000 0.112 0.000 0.830 194 D CB -0.215 40.762 40.800 0.295 0.000 0.959 194 D HN 0.487 nan 8.370 nan 0.000 0.452 195 L N 0.346 121.583 121.223 0.024 0.000 2.046 195 L HA -0.171 4.170 4.340 0.002 0.000 0.208 195 L C 2.766 179.682 176.870 0.077 0.000 1.077 195 L CA 1.467 56.371 54.840 0.105 0.000 0.747 195 L CB -0.764 41.384 42.059 0.148 0.000 0.896 195 L HN 0.065 nan 8.230 nan 0.000 0.432 196 T N -0.614 113.912 114.554 -0.047 0.000 2.759 196 T HA -0.170 4.181 4.350 0.002 0.000 0.269 196 T C 1.954 176.534 174.700 -0.201 0.000 1.042 196 T CA 1.186 63.214 62.100 -0.121 0.000 1.140 196 T CB -0.052 68.705 68.868 -0.186 0.000 0.864 196 T HN 0.124 nan 8.240 nan 0.000 0.455 197 M N 1.096 120.512 119.600 -0.307 0.000 2.134 197 M HA 0.011 4.493 4.480 0.002 0.000 0.262 197 M C 2.675 178.845 176.300 -0.216 0.000 1.076 197 M CA 1.373 56.498 55.300 -0.293 0.000 1.143 197 M CB -1.897 30.480 32.600 -0.372 0.000 1.346 197 M HN 0.188 nan 8.290 nan 0.000 0.421 198 T N 0.315 114.707 114.554 -0.270 0.000 2.620 198 T HA -0.215 4.137 4.350 0.002 0.000 0.267 198 T C 0.763 175.167 174.700 -0.494 0.000 1.044 198 T CA 1.637 63.459 62.100 -0.463 0.000 1.161 198 T CB -0.557 67.849 68.868 -0.770 0.000 0.862 198 T HN 0.373 nan 8.240 nan 0.000 0.438 199 Y N 1.507 121.800 120.300 -0.012 0.000 2.839 199 Y HA 0.307 4.858 4.550 0.002 0.000 0.361 199 Y C 1.861 177.669 175.900 -0.154 0.000 1.008 199 Y CA -0.852 57.230 58.100 -0.031 0.000 1.534 199 Y CB -0.036 38.467 38.460 0.071 0.000 1.395 199 Y HN 0.049 nan 8.280 nan 0.000 0.534 200 Q N 0.614 120.372 119.800 -0.070 0.000 2.020 200 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 200 Q C 1.638 177.542 176.000 -0.160 0.000 0.982 200 Q CA 1.884 57.606 55.803 -0.135 0.000 0.838 200 Q CB -0.203 28.534 28.738 -0.001 0.000 0.899 200 Q HN 0.621 nan 8.270 nan 0.000 0.423 201 D N 0.724 121.079 120.400 -0.075 0.000 2.126 201 D HA -0.203 4.438 4.640 0.002 0.000 0.190 201 D C 1.507 177.654 176.300 -0.254 0.000 1.001 201 D CA 1.668 55.605 54.000 -0.105 0.000 0.841 201 D CB 0.077 40.841 40.800 -0.061 0.000 0.949 201 D HN 0.152 nan 8.370 nan 0.000 0.446 202 E N -0.577 119.436 120.200 -0.312 0.000 2.204 202 E HA -0.059 4.292 4.350 0.002 0.000 0.195 202 E C 1.950 178.152 176.600 -0.663 0.000 0.990 202 E CA 0.327 56.343 56.400 -0.639 0.000 0.821 202 E CB -0.166 29.114 29.700 -0.700 0.000 0.750 202 E HN 0.398 nan 8.360 nan 0.000 0.477 203 L N -0.345 120.581 121.223 -0.496 0.000 2.127 203 L HA -0.044 4.298 4.340 0.002 0.000 0.203 203 L C 1.715 178.238 176.870 -0.578 0.000 1.080 203 L CA 1.075 55.598 54.840 -0.528 0.000 0.768 203 L CB 0.080 41.801 42.059 -0.564 0.000 0.924 203 L HN 0.207 nan 8.230 nan 0.000 0.444 204 H N -0.071 118.736 119.070 -0.438 0.000 2.544 204 H HA 0.230 4.787 4.556 0.002 0.000 0.269 204 H C 0.185 175.294 175.328 -0.365 0.000 0.970 204 H CA 0.333 56.032 56.048 -0.581 0.000 1.219 204 H CB 0.316 29.432 29.762 -1.077 0.000 1.421 204 H HN 0.257 nan 8.280 nan 0.000 0.555 205 R N 1.119 121.480 120.500 -0.232 0.000 2.487 205 R HA 0.270 4.611 4.340 0.002 0.000 0.288 205 R C -2.832 173.285 176.300 -0.305 0.000 1.394 205 R CA -1.797 54.185 56.100 -0.196 0.000 1.155 205 R CB 1.582 31.797 30.300 -0.142 0.000 1.156 205 R HN -0.014 nan 8.270 nan 0.000 0.553 206 P HA 0.019 nan 4.420 nan 0.000 0.262 206 P C 0.054 177.191 177.300 -0.272 0.000 1.199 206 P CA 0.281 63.206 63.100 -0.291 0.000 0.763 206 P CB 0.677 32.287 31.700 -0.149 0.000 0.790 207 M N 0.337 119.699 119.600 -0.397 0.000 2.241 207 M HA 0.168 4.649 4.480 0.002 0.000 0.374 207 M C -0.566 175.653 176.300 -0.135 0.000 0.922 207 M CA 0.109 55.253 55.300 -0.260 0.000 1.031 207 M CB 0.048 32.478 32.600 -0.283 0.000 1.864 207 M HN 0.299 nan 8.290 nan 0.000 0.636 208 W N 1.828 122.973 121.300 -0.260 0.000 2.253 208 W HA 0.354 5.015 4.660 0.002 0.000 0.348 208 W C -1.510 174.728 176.519 -0.469 0.000 1.229 208 W CA -1.746 55.319 57.345 -0.467 0.000 1.335 208 W CB -0.658 28.485 29.460 -0.528 0.000 1.165 208 W HN -0.076 nan 8.180 nan 0.000 0.631 209 P HA -0.148 nan 4.420 nan 0.000 0.222 209 P C -0.221 177.010 177.300 -0.116 0.000 1.147 209 P CA 1.950 64.817 63.100 -0.389 0.000 0.790 209 P CB 0.339 31.624 31.700 -0.692 0.000 0.780 210 Y N -1.419 118.809 120.300 -0.121 0.000 2.963 210 Y HA 0.270 4.821 4.550 0.002 0.000 0.322 210 Y C -0.999 175.153 175.900 0.420 0.000 1.553 210 Y CA -2.071 56.117 58.100 0.146 0.000 1.098 210 Y CB 0.406 38.998 38.460 0.220 0.000 2.098 210 Y HN -0.384 nan 8.280 nan 0.000 0.413 211 K N 1.630 122.143 120.400 0.188 0.000 2.098 211 K HA 0.574 4.895 4.320 0.002 0.000 0.261 211 K C -1.777 174.966 176.600 0.239 0.000 0.987 211 K CA -0.277 56.096 56.287 0.144 0.000 0.916 211 K CB 1.780 34.177 32.500 -0.171 0.000 1.039 211 K HN 0.417 nan 8.250 nan 0.000 0.455 212 F N 1.585 121.615 119.950 0.134 0.000 2.518 212 F HA 0.411 4.939 4.527 0.002 0.000 0.323 212 F C -1.014 174.794 175.800 0.014 0.000 1.129 212 F CA -0.646 57.344 58.000 -0.016 0.000 0.920 212 F CB 1.981 40.965 39.000 -0.027 0.000 1.160 212 F HN 0.515 nan 8.300 nan 0.000 0.440 213 K N 6.539 126.752 120.400 -0.313 0.000 2.208 213 K HA 0.727 5.049 4.320 0.002 0.000 0.247 213 K C -1.347 175.195 176.600 -0.097 0.000 0.953 213 K CA -0.836 55.374 56.287 -0.128 0.000 0.837 213 K CB 2.710 35.114 32.500 -0.161 0.000 1.131 213 K HN 0.545 nan 8.250 nan 0.000 0.431 214 I N 2.026 122.637 120.570 0.068 0.000 2.499 214 I HA 0.326 4.497 4.170 0.002 0.000 0.288 214 I C -0.915 175.247 176.117 0.075 0.000 1.048 214 I CA -0.721 60.666 61.300 0.144 0.000 1.062 214 I CB 1.977 40.127 38.000 0.250 0.000 1.238 214 I HN 0.358 nan 8.210 nan 0.000 0.426 215 K N 4.942 125.376 120.400 0.056 0.000 2.427 215 K HA 0.624 4.945 4.320 0.002 0.000 0.252 215 K C -1.555 175.074 176.600 0.049 0.000 0.931 215 K CA -0.649 55.660 56.287 0.037 0.000 0.793 215 K CB 2.455 34.969 32.500 0.023 0.000 1.211 215 K HN 0.542 nan 8.250 nan 0.000 0.426 216 C N 2.363 121.698 119.300 0.058 0.000 2.264 216 C HA 0.649 5.110 4.460 0.002 0.000 0.322 216 C C 0.295 175.335 174.990 0.084 0.000 1.210 216 C CA -1.078 58.013 59.018 0.121 0.000 1.539 216 C CB -0.279 27.554 27.740 0.156 0.000 2.167 216 C HN 0.771 nan 8.230 nan 0.000 0.463 217 A N 2.223 125.107 122.820 0.107 0.000 2.292 217 A HA 0.651 4.972 4.320 0.002 0.000 0.319 217 A C 1.215 178.800 177.584 0.002 0.000 1.206 217 A CA 0.098 52.166 52.037 0.051 0.000 0.835 217 A CB 0.589 19.630 19.000 0.068 0.000 1.164 217 A HN 1.092 nan 8.150 nan 0.000 0.505 218 G N 0.535 109.259 108.800 -0.127 0.000 2.471 218 G HA2 0.149 4.111 3.960 0.002 0.000 0.219 218 G HA3 0.149 4.111 3.960 0.002 0.000 0.219 218 G C 0.737 175.651 174.900 0.022 0.000 1.125 218 G CA 1.424 46.380 45.100 -0.240 0.000 0.775 218 G HN 1.710 nan 8.290 nan 0.000 0.548 219 C N -4.325 115.043 119.300 0.115 0.000 3.332 219 C HA 0.664 5.125 4.460 0.002 0.000 0.329 219 C C -2.368 172.719 174.990 0.162 0.000 1.434 219 C CA -1.561 57.575 59.018 0.197 0.000 1.314 219 C CB 1.356 29.248 27.740 0.255 0.000 1.664 219 C HN -0.012 nan 8.230 nan 0.000 0.457 220 P HA -0.021 nan 4.420 nan 0.000 0.234 220 P C 1.042 178.397 177.300 0.093 0.000 1.162 220 P CA 1.271 64.429 63.100 0.097 0.000 0.759 220 P CB -0.088 31.653 31.700 0.068 0.000 0.813 221 N N -0.318 118.457 118.700 0.125 0.000 2.309 221 N HA -0.114 4.627 4.740 0.002 0.000 0.182 221 N C 0.261 175.830 175.510 0.098 0.000 1.018 221 N CA 1.032 54.155 53.050 0.122 0.000 0.876 221 N CB -0.746 37.848 38.487 0.177 0.000 0.972 221 N HN 0.070 nan 8.380 nan 0.000 0.434 222 D N -1.025 119.431 120.400 0.095 0.000 2.746 222 D HA -0.161 4.480 4.640 0.002 0.000 0.241 222 D C 0.168 176.515 176.300 0.077 0.000 1.140 222 D CA 0.071 54.115 54.000 0.074 0.000 0.707 222 D CB -1.471 39.359 40.800 0.050 0.000 1.034 222 D HN 0.219 nan 8.370 nan 0.000 0.423 223 C N 0.018 119.374 119.300 0.093 0.000 2.466 223 C HA 0.017 4.479 4.460 0.002 0.000 0.283 223 C C 2.253 177.313 174.990 0.117 0.000 1.472 223 C CA 0.638 59.716 59.018 0.100 0.000 1.765 223 C CB -1.209 26.596 27.740 0.109 0.000 1.724 223 C HN 0.592 nan 8.230 nan 0.000 0.560 224 V N -2.248 117.736 119.914 0.116 0.000 3.271 224 V HA 0.563 4.684 4.120 0.002 0.000 0.327 224 V C 1.190 177.338 176.094 0.090 0.000 1.389 224 V CA 0.331 62.715 62.300 0.140 0.000 1.156 224 V CB -1.418 30.495 31.823 0.151 0.000 1.103 224 V HN 0.437 nan 8.190 nan 0.000 0.453 225 A N 1.445 124.302 122.820 0.063 0.000 2.640 225 A HA -0.243 4.078 4.320 0.002 0.000 0.300 225 A C 1.903 179.497 177.584 0.018 0.000 1.499 225 A CA 1.188 53.247 52.037 0.036 0.000 0.759 225 A CB -1.969 17.050 19.000 0.032 0.000 1.048 225 A HN 1.611 nan 8.150 nan 0.000 0.450 226 S N 0.490 116.198 115.700 0.014 0.000 2.368 226 S HA -0.238 4.233 4.470 0.002 0.000 0.224 226 S C 1.757 176.324 174.600 -0.054 0.000 1.029 226 S CA 1.282 59.473 58.200 -0.014 0.000 0.988 226 S CB -0.414 62.779 63.200 -0.010 0.000 0.838 226 S HN 1.113 nan 8.310 nan 0.000 0.462 227 K N 1.395 121.766 120.400 -0.048 0.000 2.283 227 K HA 0.234 4.555 4.320 0.002 0.000 0.202 227 K C 1.991 178.553 176.600 -0.064 0.000 1.048 227 K CA 1.080 57.326 56.287 -0.069 0.000 0.948 227 K CB -0.344 32.131 32.500 -0.042 0.000 0.742 227 K HN 0.445 nan 8.250 nan 0.000 0.458 228 A N 1.333 124.127 122.820 -0.044 0.000 2.085 228 A HA 0.189 4.511 4.320 0.002 0.000 0.208 228 A C 1.528 179.078 177.584 -0.057 0.000 1.191 228 A CA -0.125 51.889 52.037 -0.039 0.000 0.799 228 A CB 0.226 19.215 19.000 -0.018 0.000 0.877 228 A HN 0.245 nan 8.150 nan 0.000 0.473 229 R N -0.080 120.385 120.500 -0.059 0.000 2.565 229 R HA 0.213 4.554 4.340 0.002 0.000 0.347 229 R C -0.453 175.793 176.300 -0.090 0.000 1.010 229 R CA 0.641 56.704 56.100 -0.062 0.000 1.126 229 R CB 0.784 31.070 30.300 -0.023 0.000 1.331 229 R HN 0.456 nan 8.270 nan 0.000 0.552 230 S N -1.556 114.067 115.700 -0.127 0.000 2.569 230 S HA 0.296 4.767 4.470 0.002 0.000 0.280 230 S C -0.320 174.107 174.600 -0.287 0.000 1.111 230 S CA -0.943 57.148 58.200 -0.181 0.000 0.887 230 S CB 2.186 65.319 63.200 -0.111 0.000 1.095 230 S HN -0.052 nan 8.310 nan 0.000 0.476 231 D N 0.003 120.123 120.400 -0.467 0.000 2.269 231 D HA 0.153 4.794 4.640 0.002 0.000 0.208 231 D C -0.404 175.625 176.300 -0.453 0.000 0.963 231 D CA 1.059 54.679 54.000 -0.634 0.000 0.864 231 D CB 0.012 40.102 40.800 -1.183 0.000 0.936 231 D HN 0.471 nan 8.370 nan 0.000 0.505 232 F N 0.524 120.185 119.950 -0.482 0.000 2.949 232 F HA 0.507 5.035 4.527 0.002 0.000 0.376 232 F C -1.312 174.389 175.800 -0.165 0.000 1.205 232 F CA -0.993 56.855 58.000 -0.253 0.000 1.155 232 F CB 0.957 39.940 39.000 -0.028 0.000 1.495 232 F HN -0.226 nan 8.300 nan 0.000 0.551 233 A N 7.103 129.706 122.820 -0.363 0.000 2.260 233 A HA 0.625 4.947 4.320 0.002 0.000 0.312 233 A C -0.408 176.987 177.584 -0.314 0.000 1.321 233 A CA -0.502 51.387 52.037 -0.246 0.000 0.928 233 A CB -0.014 18.873 19.000 -0.190 0.000 1.158 233 A HN 0.660 nan 8.150 nan 0.000 0.542 234 I N 4.407 124.861 120.570 -0.194 0.000 2.269 234 I HA 0.207 4.378 4.170 0.002 0.000 0.293 234 I C -0.642 175.461 176.117 -0.022 0.000 1.106 234 I CA 0.179 61.370 61.300 -0.183 0.000 1.248 234 I CB 0.073 38.000 38.000 -0.121 0.000 1.444 234 I HN 0.476 nan 8.210 nan 0.000 0.497 235 I N 5.268 125.810 120.570 -0.048 0.000 2.330 235 I HA 0.312 4.484 4.170 0.002 0.000 0.289 235 I C 1.153 177.352 176.117 0.137 0.000 1.001 235 I CA -0.479 60.860 61.300 0.066 0.000 1.193 235 I CB 1.370 39.377 38.000 0.013 0.000 1.345 235 I HN 0.545 nan 8.210 nan 0.000 0.461 236 G N 3.866 112.876 108.800 0.351 0.000 2.287 236 G HA2 0.298 4.259 3.960 0.002 0.000 0.235 236 G HA3 0.298 4.259 3.960 0.002 0.000 0.235 236 G C -0.150 174.914 174.900 0.272 0.000 1.258 236 G CA 0.306 45.651 45.100 0.409 0.000 0.884 236 G HN 0.588 nan 8.290 nan 0.000 0.518 237 T N 1.316 116.045 114.554 0.291 0.000 2.671 237 T HA 0.687 5.038 4.350 0.002 0.000 0.300 237 T C -1.800 173.188 174.700 0.480 0.000 1.238 237 T CA -0.486 61.776 62.100 0.270 0.000 1.020 237 T CB 0.885 69.786 68.868 0.055 0.000 1.503 237 T HN 1.095 nan 8.240 nan 0.000 0.497 238 W N 0.530 121.938 121.300 0.180 0.000 3.075 238 W HA 0.779 5.440 4.660 0.002 0.000 0.334 238 W C -0.183 176.366 176.519 0.049 0.000 1.243 238 W CA -0.845 56.589 57.345 0.149 0.000 1.170 238 W CB 1.038 30.553 29.460 0.090 0.000 1.452 238 W HN 0.578 nan 8.180 nan 0.000 0.572 239 K N -0.089 120.381 120.400 0.117 0.000 2.399 239 K HA 0.002 4.323 4.320 0.002 0.000 0.196 239 K C 0.447 177.059 176.600 0.020 0.000 1.117 239 K CA 0.432 56.656 56.287 -0.105 0.000 0.965 239 K CB 0.224 32.528 32.500 -0.326 0.000 0.983 239 K HN 0.602 nan 8.250 nan 0.000 0.531 240 D N 0.505 121.007 120.400 0.170 0.000 2.446 240 D HA 0.039 4.681 4.640 0.002 0.000 0.288 240 D C -0.198 176.253 176.300 0.251 0.000 1.195 240 D CA -0.260 53.829 54.000 0.148 0.000 1.095 240 D CB -0.063 40.794 40.800 0.095 0.000 1.153 240 D HN -0.271 nan 8.370 nan 0.000 0.568 241 D N -0.365 120.128 120.400 0.156 0.000 2.304 241 D HA 0.281 4.922 4.640 0.002 0.000 0.250 241 D C 0.179 176.536 176.300 0.095 0.000 1.107 241 D CA -0.328 53.756 54.000 0.141 0.000 0.885 241 D CB 0.794 41.637 40.800 0.072 0.000 1.192 241 D HN 0.262 nan 8.370 nan 0.000 0.436 242 I N 2.079 122.723 120.570 0.123 0.000 2.741 242 I HA -0.146 4.025 4.170 0.002 0.000 0.288 242 I C 1.063 177.143 176.117 -0.062 0.000 1.192 242 I CA 0.607 61.877 61.300 -0.048 0.000 1.426 242 I CB 0.206 38.229 38.000 0.039 0.000 1.367 242 I HN 0.012 nan 8.210 nan 0.000 0.563 243 K N 5.554 125.881 120.400 -0.122 0.000 2.339 243 K HA 0.412 4.734 4.320 0.002 0.000 0.286 243 K C -0.911 175.661 176.600 -0.046 0.000 1.050 243 K CA -0.338 55.908 56.287 -0.068 0.000 0.956 243 K CB 1.211 33.666 32.500 -0.075 0.000 0.990 243 K HN 0.322 nan 8.250 nan 0.000 0.475 244 V N 3.037 122.943 119.914 -0.013 0.000 2.444 244 V HA 0.100 4.222 4.120 0.002 0.000 0.294 244 V C -0.575 175.530 176.094 0.018 0.000 1.022 244 V CA -0.899 61.404 62.300 0.004 0.000 0.850 244 V CB 1.662 33.498 31.823 0.021 0.000 0.992 244 V HN 0.725 nan 8.190 nan 0.000 0.426 245 D N 3.883 124.297 120.400 0.023 0.000 2.412 245 D HA 0.228 4.869 4.640 0.002 0.000 0.224 245 D C 0.802 177.126 176.300 0.040 0.000 1.093 245 D CA -0.275 53.742 54.000 0.028 0.000 0.850 245 D CB 1.768 42.581 40.800 0.023 0.000 1.046 245 D HN 0.445 nan 8.370 nan 0.000 0.507 246 Q N 2.657 122.487 119.800 0.051 0.000 2.172 246 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 246 Q C 1.255 177.306 176.000 0.085 0.000 0.964 246 Q CA 1.143 56.996 55.803 0.083 0.000 0.855 246 Q CB 0.260 29.052 28.738 0.090 0.000 0.918 246 Q HN 0.659 nan 8.270 nan 0.000 0.444 247 E N 1.069 121.301 120.200 0.054 0.000 2.106 247 E HA -0.088 4.264 4.350 0.002 0.000 0.192 247 E C 1.964 178.572 176.600 0.014 0.000 0.984 247 E CA 1.057 57.482 56.400 0.042 0.000 0.806 247 E CB -0.270 29.445 29.700 0.025 0.000 0.750 247 E HN 0.295 nan 8.360 nan 0.000 0.458 248 A N 1.356 124.174 122.820 -0.003 0.000 1.883 248 A HA -0.188 4.133 4.320 0.002 0.000 0.217 248 A C 2.565 180.114 177.584 -0.058 0.000 1.186 248 A CA 1.639 53.643 52.037 -0.055 0.000 0.624 248 A CB -1.011 17.977 19.000 -0.019 0.000 0.822 248 A HN 0.146 nan 8.150 nan 0.000 0.444 249 V N 0.159 120.081 119.914 0.013 0.000 2.278 249 V HA -0.372 3.749 4.120 0.002 0.000 0.251 249 V C 2.446 178.464 176.094 -0.127 0.000 1.062 249 V CA 2.599 64.863 62.300 -0.061 0.000 1.038 249 V CB -0.916 30.812 31.823 -0.158 0.000 0.646 249 V HN 0.565 nan 8.190 nan 0.000 0.447 250 K N -0.049 120.355 120.400 0.008 0.000 2.020 250 K HA -0.294 4.027 4.320 0.002 0.000 0.212 250 K C 2.191 178.814 176.600 0.038 0.000 1.050 250 K CA 2.064 58.413 56.287 0.103 0.000 0.929 250 K CB -0.338 32.255 32.500 0.154 0.000 0.714 250 K HN 0.597 nan 8.250 nan 0.000 0.443 251 E N 0.393 120.591 120.200 -0.003 0.000 2.095 251 E HA -0.293 4.058 4.350 0.002 0.000 0.212 251 E C 1.816 178.420 176.600 0.007 0.000 1.044 251 E CA 2.018 58.407 56.400 -0.018 0.000 0.857 251 E CB -0.475 29.144 29.700 -0.134 0.000 0.764 251 E HN 0.332 nan 8.360 nan 0.000 0.462 252 Y N -0.079 120.171 120.300 -0.084 0.000 2.128 252 Y HA -0.065 4.486 4.550 0.002 0.000 0.284 252 Y C 2.366 177.881 175.900 -0.643 0.000 1.154 252 Y CA 1.349 59.251 58.100 -0.330 0.000 1.149 252 Y CB -0.827 37.409 38.460 -0.375 0.000 0.976 252 Y HN 0.259 nan 8.280 nan 0.000 0.505 253 A N -0.872 121.792 122.820 -0.260 0.000 2.259 253 A HA 0.028 4.350 4.320 0.002 0.000 0.208 253 A C 2.216 179.772 177.584 -0.046 0.000 1.201 253 A CA 0.895 52.785 52.037 -0.245 0.000 0.824 253 A CB -0.888 17.966 19.000 -0.243 0.000 0.838 253 A HN 0.448 nan 8.150 nan 0.000 0.485 254 S N -0.312 115.389 115.700 0.001 0.000 2.406 254 S HA -0.099 4.372 4.470 0.002 0.000 0.228 254 S C 1.698 176.404 174.600 0.178 0.000 1.020 254 S CA 1.082 59.360 58.200 0.130 0.000 0.965 254 S CB -0.475 62.849 63.200 0.207 0.000 0.798 254 S HN 0.952 nan 8.310 nan 0.000 0.488 255 W N -0.102 121.233 121.300 0.058 0.000 3.283 255 W HA 0.490 5.151 4.660 0.002 0.000 0.235 255 W C 0.587 177.134 176.519 0.048 0.000 1.123 255 W CA -0.578 56.798 57.345 0.051 0.000 1.534 255 W CB -0.127 29.362 29.460 0.047 0.000 0.839 255 W HN 0.176 nan 8.180 nan 0.000 0.734 256 M N 3.768 122.779 119.600 -0.981 0.000 2.211 256 M HA 0.132 4.614 4.480 0.002 0.000 0.356 256 M C -0.129 175.926 176.300 -0.408 0.000 1.216 256 M CA 0.179 54.938 55.300 -0.901 0.000 1.134 256 M CB 0.887 32.583 32.600 -1.506 0.000 1.564 256 M HN -0.224 nan 8.290 nan 0.000 0.463 257 D N 5.393 125.664 120.400 -0.215 0.000 2.662 257 D HA 0.081 4.722 4.640 0.002 0.000 0.228 257 D C 1.218 177.436 176.300 -0.137 0.000 1.093 257 D CA 0.165 54.100 54.000 -0.108 0.000 1.075 257 D CB -0.425 40.355 40.800 -0.032 0.000 1.122 257 D HN 0.659 nan 8.370 nan 0.000 0.475 258 I N 0.757 121.202 120.570 -0.209 0.000 2.335 258 I HA -0.289 3.882 4.170 0.002 0.000 0.251 258 I C 2.136 178.197 176.117 -0.093 0.000 1.129 258 I CA 0.892 62.038 61.300 -0.257 0.000 1.402 258 I CB -0.046 37.639 38.000 -0.525 0.000 1.069 258 I HN 0.284 nan 8.210 nan 0.000 0.424 259 E N 1.854 122.064 120.200 0.017 0.000 2.031 259 E HA -0.210 4.141 4.350 0.002 0.000 0.193 259 E C 1.897 178.516 176.600 0.032 0.000 0.994 259 E CA 1.707 58.147 56.400 0.067 0.000 0.800 259 E CB -0.173 29.586 29.700 0.098 0.000 0.752 259 E HN 0.363 nan 8.360 nan 0.000 0.447 260 N N 0.076 118.787 118.700 0.018 0.000 2.216 260 N HA -0.086 4.655 4.740 0.002 0.000 0.183 260 N C 1.458 176.981 175.510 0.022 0.000 1.017 260 N CA 1.213 54.274 53.050 0.019 0.000 0.861 260 N CB -0.018 38.480 38.487 0.018 0.000 0.986 260 N HN 0.372 nan 8.380 nan 0.000 0.428 261 E N -0.100 120.101 120.200 0.001 0.000 2.385 261 E HA 0.043 4.394 4.350 0.002 0.000 0.194 261 E C 1.255 177.894 176.600 0.065 0.000 1.013 261 E CA 0.222 56.636 56.400 0.025 0.000 0.866 261 E CB 0.700 30.380 29.700 -0.034 0.000 0.832 261 E HN 0.064 nan 8.360 nan 0.000 0.500 262 V N -0.800 119.108 119.914 -0.010 0.000 3.449 262 V HA -0.077 4.044 4.120 0.002 0.000 0.208 262 V C 1.922 178.033 176.094 0.028 0.000 1.269 262 V CA 0.230 62.505 62.300 -0.040 0.000 1.301 262 V CB 0.147 31.856 31.823 -0.189 0.000 1.306 262 V HN -0.010 nan 8.190 nan 0.000 0.531 263 V N 0.633 120.557 119.914 0.017 0.000 2.231 263 V HA -0.288 3.833 4.120 0.002 0.000 0.248 263 V C 2.279 178.403 176.094 0.049 0.000 1.054 263 V CA 2.261 64.589 62.300 0.047 0.000 1.015 263 V CB -0.800 31.066 31.823 0.072 0.000 0.638 263 V HN 0.457 nan 8.190 nan 0.000 0.444 264 K N -0.540 119.887 120.400 0.045 0.000 2.442 264 K HA 0.047 4.368 4.320 0.002 0.000 0.198 264 K C 1.727 178.346 176.600 0.032 0.000 1.042 264 K CA 0.815 57.123 56.287 0.035 0.000 0.958 264 K CB -0.073 32.444 32.500 0.028 0.000 0.766 264 K HN 0.446 nan 8.250 nan 0.000 0.474 265 L N -0.133 121.123 121.223 0.056 0.000 2.590 265 L HA 0.092 4.434 4.340 0.002 0.000 0.227 265 L C 1.085 177.988 176.870 0.054 0.000 1.099 265 L CA -0.466 54.397 54.840 0.037 0.000 0.872 265 L CB 0.431 42.505 42.059 0.025 0.000 1.088 265 L HN 0.099 nan 8.230 nan 0.000 0.479 266 C N 3.445 122.800 119.300 0.091 0.000 2.633 266 C HA 0.111 4.572 4.460 0.002 0.000 0.415 266 C C -0.063 174.947 174.990 0.034 0.000 1.393 266 C CA -1.196 57.867 59.018 0.075 0.000 1.700 266 C CB 0.263 28.042 27.740 0.065 0.000 2.541 266 C HN 0.217 nan 8.230 nan 0.000 0.603 267 P HA -0.020 nan 4.420 nan 0.000 0.230 267 P C 0.818 178.120 177.300 0.003 0.000 1.158 267 P CA 1.789 64.891 63.100 0.003 0.000 0.769 267 P CB -0.089 31.609 31.700 -0.004 0.000 0.807 268 T N -6.396 108.164 114.554 0.009 0.000 3.209 268 T HA 0.433 4.785 4.350 0.002 0.000 0.295 268 T C 1.207 175.914 174.700 0.011 0.000 0.977 268 T CA 0.302 62.405 62.100 0.006 0.000 0.922 268 T CB -0.596 68.273 68.868 0.001 0.000 1.152 268 T HN 0.150 nan 8.240 nan 0.000 0.527 269 G N 1.236 110.047 108.800 0.018 0.000 2.283 269 G HA2 -0.175 3.786 3.960 0.002 0.000 0.280 269 G HA3 -0.175 3.786 3.960 0.002 0.000 0.280 269 G C 0.958 175.873 174.900 0.026 0.000 1.029 269 G CA 0.061 45.175 45.100 0.022 0.000 0.840 269 G HN 1.201 nan 8.290 nan 0.000 0.505 270 A N -1.010 121.826 122.820 0.028 0.000 2.169 270 A HA 0.585 4.907 4.320 0.002 0.000 0.212 270 A C 1.112 178.719 177.584 0.040 0.000 1.153 270 A CA 1.134 53.189 52.037 0.030 0.000 0.756 270 A CB 0.269 19.286 19.000 0.029 0.000 0.813 270 A HN 1.266 nan 8.150 nan 0.000 0.471 271 I N 0.500 121.096 120.570 0.044 0.000 2.389 271 I HA 0.387 4.558 4.170 0.002 0.000 0.288 271 I C -1.273 174.887 176.117 0.071 0.000 0.999 271 I CA -0.728 60.603 61.300 0.052 0.000 1.129 271 I CB 1.267 39.288 38.000 0.036 0.000 1.288 271 I HN -0.121 nan 8.210 nan 0.000 0.444 272 K N 8.053 128.508 120.400 0.093 0.000 2.316 272 K HA 0.382 4.703 4.320 0.002 0.000 0.251 272 K C -1.632 175.096 176.600 0.213 0.000 0.934 272 K CA -0.524 55.832 56.287 0.116 0.000 0.802 272 K CB 2.670 35.211 32.500 0.067 0.000 1.171 272 K HN 0.695 nan 8.250 nan 0.000 0.426 273 W N 5.107 126.399 121.300 -0.014 0.000 2.900 273 W HA 0.143 4.804 4.660 0.002 0.000 0.336 273 W C -0.895 175.616 176.519 -0.013 0.000 1.064 273 W CA -0.588 56.747 57.345 -0.016 0.000 1.237 273 W CB 1.535 30.979 29.460 -0.027 0.000 1.391 273 W HN 0.696 nan 8.180 nan 0.000 0.468 274 D N 2.704 122.715 120.400 -0.647 0.000 2.440 274 D HA 0.248 4.889 4.640 0.002 0.000 0.216 274 D C 1.409 177.243 176.300 -0.778 0.000 1.150 274 D CA 0.374 54.044 54.000 -0.550 0.000 0.832 274 D CB 0.377 40.993 40.800 -0.307 0.000 0.992 274 D HN 0.765 nan 8.370 nan 0.000 0.502 275 G N 0.878 108.729 108.800 -1.582 0.000 2.317 275 G HA2 -0.394 3.567 3.960 0.002 0.000 0.227 275 G HA3 -0.394 3.567 3.960 0.002 0.000 0.227 275 G C 1.230 175.516 174.900 -1.022 0.000 1.042 275 G CA 0.489 44.943 45.100 -1.076 0.000 0.623 275 G HN 0.417 nan 8.290 nan 0.000 0.509 276 K N 0.253 120.138 120.400 -0.857 0.000 2.172 276 K HA 0.473 4.794 4.320 0.002 0.000 0.203 276 K C 0.981 177.380 176.600 -0.334 0.000 1.040 276 K CA 1.050 57.078 56.287 -0.432 0.000 0.974 276 K CB 0.360 32.719 32.500 -0.235 0.000 0.857 276 K HN 0.424 nan 8.250 nan 0.000 0.464 277 E N 0.100 120.093 120.200 -0.345 0.000 2.317 277 E HA 0.353 4.704 4.350 0.002 0.000 0.270 277 E C -1.716 175.031 176.600 0.245 0.000 0.885 277 E CA -0.812 55.608 56.400 0.033 0.000 0.760 277 E CB 1.540 31.251 29.700 0.017 0.000 1.227 277 E HN -0.093 nan 8.360 nan 0.000 0.434 278 L N 2.745 124.233 121.223 0.441 0.000 2.264 278 L HA 0.425 4.766 4.340 0.002 0.000 0.289 278 L C -0.952 176.023 176.870 0.175 0.000 1.044 278 L CA 0.255 55.317 54.840 0.371 0.000 0.807 278 L CB 1.482 43.700 42.059 0.265 0.000 1.192 278 L HN 0.466 nan 8.230 nan 0.000 0.425 279 T N 6.197 120.832 114.554 0.135 0.000 2.807 279 T HA 0.617 4.968 4.350 0.002 0.000 0.279 279 T C -0.320 174.423 174.700 0.072 0.000 0.993 279 T CA -0.198 61.951 62.100 0.082 0.000 0.970 279 T CB 0.995 69.897 68.868 0.057 0.000 0.950 279 T HN 0.362 nan 8.240 nan 0.000 0.441 280 I N 2.438 123.044 120.570 0.059 0.000 2.433 280 I HA 0.296 4.468 4.170 0.002 0.000 0.292 280 I C -0.311 175.835 176.117 0.048 0.000 1.001 280 I CA -0.825 60.508 61.300 0.055 0.000 1.119 280 I CB 1.735 39.771 38.000 0.060 0.000 1.289 280 I HN 0.475 nan 8.210 nan 0.000 0.438 281 D N 5.736 126.161 120.400 0.042 0.000 2.411 281 D HA 0.129 4.771 4.640 0.002 0.000 0.225 281 D C 0.632 176.953 176.300 0.034 0.000 1.156 281 D CA 0.105 54.124 54.000 0.032 0.000 0.874 281 D CB 0.619 41.433 40.800 0.023 0.000 1.034 281 D HN 0.413 nan 8.370 nan 0.000 0.502 282 N N 2.952 121.676 118.700 0.040 0.000 2.331 282 N HA -0.061 4.680 4.740 0.002 0.000 0.180 282 N C 1.357 176.874 175.510 0.010 0.000 1.019 282 N CA 0.391 53.467 53.050 0.043 0.000 0.881 282 N CB 0.279 38.808 38.487 0.069 0.000 0.972 282 N HN 0.431 nan 8.380 nan 0.000 0.435 283 R N 0.870 121.373 120.500 0.004 0.000 2.193 283 R HA -0.044 4.297 4.340 0.002 0.000 0.229 283 R C 0.845 177.137 176.300 -0.014 0.000 1.110 283 R CA 0.855 56.949 56.100 -0.010 0.000 0.988 283 R CB 0.108 30.404 30.300 -0.007 0.000 0.871 283 R HN 0.204 nan 8.270 nan 0.000 0.458 284 E N -0.471 119.727 120.200 -0.004 0.000 2.489 284 E HA 0.021 4.372 4.350 0.002 0.000 0.204 284 E C 0.098 176.694 176.600 -0.007 0.000 1.006 284 E CA -0.062 56.335 56.400 -0.005 0.000 0.936 284 E CB 0.096 29.798 29.700 0.003 0.000 1.002 284 E HN 0.103 nan 8.360 nan 0.000 0.488 285 C N 2.236 121.533 119.300 -0.005 0.000 2.629 285 C HA 0.122 4.583 4.460 0.002 0.000 0.410 285 C C 1.917 176.871 174.990 -0.061 0.000 1.339 285 C CA -0.267 58.746 59.018 -0.009 0.000 1.810 285 C CB -0.386 27.371 27.740 0.028 0.000 2.549 285 C HN 0.254 nan 8.230 nan 0.000 0.589 286 V N 3.476 123.354 119.914 -0.061 0.000 3.542 286 V HA 0.354 4.476 4.120 0.002 0.000 0.296 286 V C 0.913 176.916 176.094 -0.152 0.000 1.364 286 V CA 0.100 62.343 62.300 -0.096 0.000 1.118 286 V CB -1.214 30.575 31.823 -0.057 0.000 0.972 286 V HN 1.035 nan 8.190 nan 0.000 0.430 287 R N -0.432 119.969 120.500 -0.164 0.000 3.336 287 R HA -0.202 4.139 4.340 0.002 0.000 0.260 287 R C 1.169 177.416 176.300 -0.088 0.000 1.032 287 R CA 0.699 56.645 56.100 -0.257 0.000 0.693 287 R CB -2.776 26.999 30.300 -0.874 0.000 1.134 287 R HN 0.913 nan 8.270 nan 0.000 0.433 288 C N -1.933 117.369 119.300 0.003 0.000 2.500 288 C HA 0.182 4.644 4.460 0.002 0.000 0.273 288 C C 1.707 176.743 174.990 0.076 0.000 1.428 288 C CA 0.242 59.279 59.018 0.033 0.000 1.766 288 C CB 0.102 27.863 27.740 0.035 0.000 1.817 288 C HN 0.738 nan 8.230 nan 0.000 0.543 289 M N -0.563 119.099 119.600 0.104 0.000 2.954 289 M HA -0.237 4.244 4.480 0.002 0.000 0.195 289 M C 1.038 177.340 176.300 0.003 0.000 0.617 289 M CA 1.904 57.229 55.300 0.043 0.000 0.746 289 M CB -2.588 30.022 32.600 0.016 0.000 2.677 289 M HN 0.750 nan 8.290 nan 0.000 0.286 290 H N 0.780 119.834 119.070 -0.028 0.000 2.321 290 H HA -0.154 4.403 4.556 0.002 0.000 0.295 290 H C 2.199 177.486 175.328 -0.069 0.000 1.102 290 H CA 3.401 59.427 56.048 -0.037 0.000 1.266 290 H CB -0.315 29.433 29.762 -0.023 0.000 1.363 290 H HN 0.777 nan 8.280 nan 0.000 0.492 291 C N -0.328 118.825 119.300 -0.245 0.000 2.440 291 C HA 0.007 4.468 4.460 0.002 0.000 0.278 291 C C 2.788 177.607 174.990 -0.285 0.000 1.295 291 C CA 0.638 59.469 59.018 -0.313 0.000 1.738 291 C CB -1.306 26.343 27.740 -0.151 0.000 1.987 291 C HN 0.595 nan 8.230 nan 0.000 0.492 292 I N 2.262 122.681 120.570 -0.251 0.000 2.315 292 I HA -0.127 4.044 4.170 0.002 0.000 0.248 292 I C 2.285 178.230 176.117 -0.286 0.000 1.117 292 I CA 1.392 62.494 61.300 -0.329 0.000 1.404 292 I CB -0.710 36.971 38.000 -0.531 0.000 1.071 292 I HN 0.355 nan 8.210 nan 0.000 0.419 293 N N 1.274 119.835 118.700 -0.233 0.000 2.104 293 N HA -0.167 4.575 4.740 0.002 0.000 0.190 293 N C 1.765 177.265 175.510 -0.017 0.000 1.024 293 N CA 1.198 54.257 53.050 0.016 0.000 0.853 293 N CB -0.277 38.254 38.487 0.075 0.000 1.008 293 N HN 0.284 nan 8.380 nan 0.000 0.424 294 K N 0.113 120.381 120.400 -0.221 0.000 2.217 294 K HA 0.133 4.454 4.320 0.002 0.000 0.202 294 K C 0.498 176.850 176.600 -0.413 0.000 1.051 294 K CA 0.573 56.676 56.287 -0.307 0.000 0.952 294 K CB 0.211 32.424 32.500 -0.479 0.000 0.736 294 K HN 0.277 nan 8.250 nan 0.000 0.453 295 M N 0.907 120.279 119.600 -0.380 0.000 2.850 295 M HA 0.127 4.608 4.480 0.002 0.000 0.288 295 M C -2.157 174.124 176.300 -0.033 0.000 1.450 295 M CA -1.035 53.931 55.300 -0.555 0.000 0.555 295 M CB 2.020 34.235 32.600 -0.642 0.000 1.507 295 M HN -0.233 nan 8.290 nan 0.000 0.415 296 P HA -0.037 nan 4.420 nan 0.000 0.229 296 P C 0.703 178.149 177.300 0.243 0.000 1.160 296 P CA 0.982 64.240 63.100 0.263 0.000 0.777 296 P CB 0.126 32.021 31.700 0.324 0.000 0.814 297 K N -0.539 120.063 120.400 0.337 0.000 2.432 297 K HA 0.116 4.437 4.320 0.002 0.000 0.196 297 K C 1.821 178.524 176.600 0.172 0.000 1.038 297 K CA 0.962 57.376 56.287 0.212 0.000 0.986 297 K CB 0.008 32.559 32.500 0.086 0.000 0.782 297 K HN 0.091 nan 8.250 nan 0.000 0.485 298 A N 0.203 123.175 122.820 0.253 0.000 1.988 298 A HA 0.173 4.494 4.320 0.002 0.000 0.201 298 A C 0.189 177.806 177.584 0.055 0.000 1.410 298 A CA 0.097 52.219 52.037 0.143 0.000 0.832 298 A CB 0.396 19.511 19.000 0.191 0.000 0.981 298 A HN 0.028 nan 8.150 nan 0.000 0.492 299 L N 0.953 122.191 121.223 0.024 0.000 2.307 299 L HA 0.533 4.875 4.340 0.002 0.000 0.284 299 L C -0.083 176.738 176.870 -0.081 0.000 1.023 299 L CA -0.052 54.756 54.840 -0.052 0.000 0.810 299 L CB 1.251 43.248 42.059 -0.103 0.000 1.231 299 L HN 0.208 nan 8.230 nan 0.000 0.423 300 K N 3.509 123.827 120.400 -0.136 0.000 2.340 300 K HA 0.608 4.930 4.320 0.002 0.000 0.244 300 K C -2.515 173.823 176.600 -0.438 0.000 0.973 300 K CA -1.911 54.258 56.287 -0.196 0.000 0.828 300 K CB 2.265 34.696 32.500 -0.114 0.000 1.226 300 K HN 0.244 nan 8.250 nan 0.000 0.437 301 P HA -0.005 nan 4.420 nan 0.000 0.269 301 P C -0.224 176.571 177.300 -0.841 0.000 1.209 301 P CA -0.109 62.240 63.100 -1.252 0.000 0.776 301 P CB 0.571 31.736 31.700 -0.892 0.000 0.876 302 G N 1.469 109.624 108.800 -1.075 0.000 2.683 302 G HA2 -0.026 3.935 3.960 0.002 0.000 0.260 302 G HA3 -0.026 3.935 3.960 0.002 0.000 0.260 302 G C 0.513 175.345 174.900 -0.114 0.000 1.238 302 G CA -0.257 44.638 45.100 -0.342 0.000 0.934 302 G HN 0.391 nan 8.290 nan 0.000 0.534 303 D N -0.872 119.530 120.400 0.003 0.000 2.213 303 D HA -0.044 4.597 4.640 0.002 0.000 0.205 303 D C 0.915 177.275 176.300 0.100 0.000 0.961 303 D CA 0.715 54.739 54.000 0.039 0.000 0.853 303 D CB 0.268 41.086 40.800 0.030 0.000 0.967 303 D HN 0.522 nan 8.370 nan 0.000 0.496 304 E N 1.539 121.818 120.200 0.133 0.000 1.941 304 E HA 0.160 4.511 4.350 0.002 0.000 0.275 304 E C -0.483 176.273 176.600 0.261 0.000 1.113 304 E CA -0.161 56.325 56.400 0.143 0.000 0.878 304 E CB 0.306 30.040 29.700 0.057 0.000 1.070 304 E HN 0.015 nan 8.360 nan 0.000 0.399 305 R N 1.858 122.547 120.500 0.316 0.000 2.778 305 R HA 0.739 5.080 4.340 0.002 0.000 0.277 305 R C 0.120 176.692 176.300 0.454 0.000 0.977 305 R CA -0.551 55.799 56.100 0.416 0.000 0.950 305 R CB 2.159 32.643 30.300 0.307 0.000 1.165 305 R HN 0.567 nan 8.270 nan 0.000 0.474 306 G N -0.246 108.761 108.800 0.345 0.000 2.637 306 G HA2 0.568 4.529 3.960 0.002 0.000 0.112 306 G HA3 0.568 4.529 3.960 0.002 0.000 0.112 306 G C -1.826 172.955 174.900 -0.199 0.000 1.181 306 G CA 0.128 45.131 45.100 -0.161 0.000 1.150 306 G HN 0.728 nan 8.290 nan 0.000 0.561 307 A N -1.200 121.300 122.820 -0.532 0.000 2.604 307 A HA 0.792 5.113 4.320 0.002 0.000 0.295 307 A C -0.726 176.674 177.584 -0.306 0.000 1.067 307 A CA -0.088 51.768 52.037 -0.303 0.000 0.683 307 A CB 1.293 20.060 19.000 -0.388 0.000 1.281 307 A HN 1.007 nan 8.150 nan 0.000 0.407 308 T N 1.712 116.170 114.554 -0.159 0.000 2.837 308 T HA 0.552 4.903 4.350 0.002 0.000 0.285 308 T C -0.144 174.427 174.700 -0.216 0.000 0.984 308 T CA 0.085 62.099 62.100 -0.143 0.000 1.049 308 T CB 0.385 69.208 68.868 -0.076 0.000 0.947 308 T HN 0.399 nan 8.240 nan 0.000 0.472 309 I N 3.898 124.312 120.570 -0.259 0.000 2.312 309 I HA 0.256 4.427 4.170 0.002 0.000 0.290 309 I C -0.837 175.062 176.117 -0.363 0.000 1.008 309 I CA -0.808 60.244 61.300 -0.413 0.000 1.226 309 I CB 0.999 38.665 38.000 -0.557 0.000 1.371 309 I HN 0.202 nan 8.210 nan 0.000 0.468 310 L N 7.727 128.717 121.223 -0.389 0.000 2.272 310 L HA 0.446 4.787 4.340 0.002 0.000 0.289 310 L C -0.291 176.284 176.870 -0.491 0.000 1.032 310 L CA -0.293 54.333 54.840 -0.356 0.000 0.810 310 L CB 1.205 43.123 42.059 -0.235 0.000 1.205 310 L HN 0.427 nan 8.230 nan 0.000 0.422 311 I N 2.569 122.737 120.570 -0.669 0.000 2.437 311 I HA 0.676 4.847 4.170 0.002 0.000 0.298 311 I C 0.958 176.472 176.117 -1.006 0.000 0.984 311 I CA 0.566 61.411 61.300 -0.758 0.000 1.214 311 I CB 1.599 39.139 38.000 -0.766 0.000 1.365 311 I HN 0.713 nan 8.210 nan 0.000 0.469 312 G N 3.987 112.352 108.800 -0.726 0.000 2.176 312 G HA2 -0.165 3.797 3.960 0.002 0.000 0.232 312 G HA3 -0.165 3.797 3.960 0.002 0.000 0.232 312 G C 0.647 175.308 174.900 -0.398 0.000 0.986 312 G CA -0.205 44.496 45.100 -0.665 0.000 0.643 312 G HN 1.210 nan 8.290 nan 0.000 0.522 313 G N 0.614 109.218 108.800 -0.326 0.000 2.287 313 G HA2 0.511 4.472 3.960 0.002 0.000 0.235 313 G HA3 0.511 4.472 3.960 0.002 0.000 0.235 313 G C 0.180 174.955 174.900 -0.208 0.000 1.258 313 G CA 1.147 46.127 45.100 -0.201 0.000 0.884 313 G HN 1.586 nan 8.290 nan 0.000 0.518 314 K N 0.402 120.720 120.400 -0.137 0.000 2.653 314 K HA 0.604 4.925 4.320 0.002 0.000 0.274 314 K C -0.390 176.167 176.600 -0.071 0.000 0.974 314 K CA -0.750 55.461 56.287 -0.126 0.000 0.868 314 K CB 0.564 32.972 32.500 -0.154 0.000 1.408 314 K HN 0.862 nan 8.250 nan 0.000 0.397 315 A N 2.020 124.804 122.820 -0.060 0.000 2.492 315 A HA 0.263 4.585 4.320 0.002 0.000 0.236 315 A C -1.586 175.970 177.584 -0.048 0.000 1.078 315 A CA -0.813 51.193 52.037 -0.052 0.000 0.773 315 A CB -0.536 18.440 19.000 -0.041 0.000 1.023 315 A HN 0.686 nan 8.150 nan 0.000 0.504 316 P HA -0.103 nan 4.420 nan 0.000 0.216 316 P C 0.023 177.301 177.300 -0.037 0.000 1.150 316 P CA 0.825 63.857 63.100 -0.115 0.000 0.837 316 P CB -0.108 31.445 31.700 -0.244 0.000 0.786 317 F N -0.927 119.059 119.950 0.059 0.000 2.602 317 F HA -0.039 4.489 4.527 0.002 0.000 0.385 317 F C 1.812 177.662 175.800 0.084 0.000 1.063 317 F CA 0.204 58.248 58.000 0.072 0.000 1.233 317 F CB -0.182 38.863 39.000 0.076 0.000 1.067 317 F HN -0.269 nan 8.300 nan 0.000 0.564 318 V N 2.501 122.587 119.914 0.287 0.000 3.307 318 V HA -0.016 4.105 4.120 0.002 0.000 0.253 318 V C 1.284 177.523 176.094 0.241 0.000 1.149 318 V CA 1.077 63.556 62.300 0.298 0.000 1.112 318 V CB -0.200 31.729 31.823 0.178 0.000 0.777 318 V HN 0.720 nan 8.190 nan 0.000 0.464 319 E N 0.318 120.655 120.200 0.228 0.000 2.501 319 E HA 0.456 4.808 4.350 0.002 0.000 0.200 319 E C 0.752 177.554 176.600 0.337 0.000 1.016 319 E CA 0.519 57.095 56.400 0.293 0.000 0.921 319 E CB 0.969 30.922 29.700 0.421 0.000 1.034 319 E HN 0.502 nan 8.360 nan 0.000 0.468 320 G N 1.255 110.185 108.800 0.216 0.000 2.484 320 G HA2 0.092 4.053 3.960 0.002 0.000 0.685 320 G HA3 0.092 4.053 3.960 0.002 0.000 0.685 320 G C -0.728 174.263 174.900 0.151 0.000 1.294 320 G CA -0.654 44.551 45.100 0.176 0.000 0.879 320 G HN 0.226 nan 8.290 nan 0.000 0.646 321 A N -0.128 122.743 122.820 0.085 0.000 2.440 321 A HA 0.684 5.005 4.320 0.002 0.000 0.251 321 A C 0.420 178.068 177.584 0.107 0.000 1.089 321 A CA 0.155 52.221 52.037 0.048 0.000 0.779 321 A CB 0.833 19.837 19.000 0.008 0.000 1.022 321 A HN 1.877 nan 8.150 nan 0.000 0.492 322 V N 4.478 124.435 119.914 0.070 0.000 2.487 322 V HA 0.301 4.422 4.120 0.002 0.000 0.298 322 V C -0.116 176.018 176.094 0.065 0.000 1.028 322 V CA -0.267 62.105 62.300 0.120 0.000 0.860 322 V CB 1.542 33.415 31.823 0.082 0.000 0.991 322 V HN 0.763 nan 8.190 nan 0.000 0.427 323 I N 4.021 124.652 120.570 0.102 0.000 2.325 323 I HA 0.362 4.533 4.170 0.002 0.000 0.291 323 I C 1.329 177.515 176.117 0.116 0.000 1.019 323 I CA -0.027 61.313 61.300 0.067 0.000 1.302 323 I CB 1.159 39.197 38.000 0.064 0.000 1.401 323 I HN 0.780 nan 8.210 nan 0.000 0.485 324 G N 6.101 114.897 108.800 -0.006 0.000 2.464 324 G HA2 -0.000 3.961 3.960 0.002 0.000 0.231 324 G HA3 -0.000 3.961 3.960 0.002 0.000 0.231 324 G C -0.784 174.129 174.900 0.020 0.000 1.267 324 G CA -0.281 44.748 45.100 -0.119 0.000 0.863 324 G HN 0.801 nan 8.290 nan 0.000 0.559 325 W N 0.776 122.039 121.300 -0.061 0.000 2.655 325 W HA 0.607 5.268 4.660 0.002 0.000 0.358 325 W C -0.471 176.023 176.519 -0.042 0.000 1.100 325 W CA -1.620 55.707 57.345 -0.031 0.000 1.195 325 W CB 0.721 30.188 29.460 0.011 0.000 1.403 325 W HN 0.390 nan 8.180 nan 0.000 0.589 326 V N 3.448 123.454 119.914 0.153 0.000 2.493 326 V HA 0.196 4.317 4.120 0.002 0.000 0.292 326 V C 0.782 176.907 176.094 0.051 0.000 1.016 326 V CA 1.092 63.416 62.300 0.040 0.000 1.097 326 V CB -0.130 31.735 31.823 0.070 0.000 0.947 326 V HN 0.943 nan 8.190 nan 0.000 0.479 327 A N 4.932 127.719 122.820 -0.056 0.000 1.970 327 A HA 0.457 4.778 4.320 0.002 0.000 0.204 327 A C 0.601 178.206 177.584 0.034 0.000 1.325 327 A CA 0.315 52.386 52.037 0.057 0.000 0.767 327 A CB 0.550 19.579 19.000 0.049 0.000 0.949 327 A HN 0.619 nan 8.150 nan 0.000 0.481 328 V N 1.033 120.917 119.914 -0.049 0.000 2.419 328 V HA 0.273 4.394 4.120 0.002 0.000 0.287 328 V C -2.160 173.907 176.094 -0.045 0.000 1.017 328 V CA -1.037 61.232 62.300 -0.052 0.000 0.844 328 V CB 1.499 33.268 31.823 -0.090 0.000 1.011 328 V HN 0.157 nan 8.190 nan 0.000 0.429 329 P HA -0.118 nan 4.420 nan 0.000 0.215 329 P C -0.067 177.295 177.300 0.104 0.000 1.157 329 P CA 1.524 64.646 63.100 0.038 0.000 0.874 329 P CB 0.234 31.965 31.700 0.050 0.000 0.790 330 F N -1.584 118.328 119.950 -0.063 0.000 2.581 330 F HA 0.587 5.115 4.527 0.002 0.000 0.311 330 F C -1.598 174.168 175.800 -0.056 0.000 1.113 330 F CA -1.132 56.833 58.000 -0.059 0.000 0.935 330 F CB 1.761 40.734 39.000 -0.045 0.000 1.232 330 F HN -0.407 nan 8.300 nan 0.000 0.445 331 V N 5.632 125.059 119.914 -0.812 0.000 2.808 331 V HA 0.380 4.501 4.120 0.002 0.000 0.308 331 V C -0.758 174.868 176.094 -0.781 0.000 1.099 331 V CA -0.505 61.460 62.300 -0.557 0.000 0.920 331 V CB 2.117 33.761 31.823 -0.299 0.000 1.014 331 V HN 0.850 nan 8.190 nan 0.000 0.425 332 E N 3.129 123.093 120.200 -0.394 0.000 2.392 332 E HA 0.303 4.654 4.350 0.002 0.000 0.264 332 E C -0.951 175.554 176.600 -0.158 0.000 1.024 332 E CA -0.067 56.207 56.400 -0.210 0.000 0.903 332 E CB 1.497 31.195 29.700 -0.004 0.000 0.963 332 E HN 0.493 nan 8.360 nan 0.000 0.432 333 V N 4.276 124.131 119.914 -0.098 0.000 2.276 333 V HA 0.170 4.292 4.120 0.002 0.000 0.268 333 V C -0.563 175.653 176.094 0.202 0.000 1.032 333 V CA -0.410 61.897 62.300 0.012 0.000 0.810 333 V CB 0.271 31.913 31.823 -0.301 0.000 1.060 333 V HN 0.628 nan 8.190 nan 0.000 0.446 334 E N 2.204 122.499 120.200 0.159 0.000 2.331 334 E HA 0.556 4.907 4.350 0.002 0.000 0.275 334 E C -0.919 175.344 176.600 -0.563 0.000 0.895 334 E CA -1.187 55.185 56.400 -0.047 0.000 0.753 334 E CB 2.532 32.212 29.700 -0.033 0.000 1.216 334 E HN 0.273 nan 8.360 nan 0.000 0.434 335 K N 2.066 121.934 120.400 -0.886 0.000 2.485 335 K HA 0.044 4.365 4.320 0.002 0.000 0.277 335 K C -1.437 174.859 176.600 -0.507 0.000 0.990 335 K CA -0.905 54.731 56.287 -1.084 0.000 0.994 335 K CB 0.411 32.590 32.500 -0.535 0.000 0.906 335 K HN 0.432 nan 8.250 nan 0.000 0.488 336 P HA 0.045 nan 4.420 nan 0.000 0.249 336 P C -1.173 175.997 177.300 -0.217 0.000 1.544 336 P CA -0.127 62.757 63.100 -0.359 0.000 0.932 336 P CB -0.114 31.506 31.700 -0.133 0.000 1.524 337 Y N -0.932 119.360 120.300 -0.013 0.000 3.305 337 Y HA -0.199 4.352 4.550 0.002 0.000 0.209 337 Y C 1.139 177.027 175.900 -0.020 0.000 1.354 337 Y CA 0.109 58.196 58.100 -0.020 0.000 1.392 337 Y CB -3.024 35.432 38.460 -0.008 0.000 1.446 337 Y HN 0.106 nan 8.280 nan 0.000 0.553 338 D N 0.451 120.879 120.400 0.047 0.000 2.269 338 D HA -0.110 4.531 4.640 0.002 0.000 0.208 338 D C 1.869 178.178 176.300 0.014 0.000 0.963 338 D CA 1.006 55.020 54.000 0.024 0.000 0.864 338 D CB 0.128 40.923 40.800 -0.008 0.000 0.936 338 D HN 0.705 nan 8.370 nan 0.000 0.505 339 E N 0.189 120.398 120.200 0.015 0.000 2.072 339 E HA -0.080 4.271 4.350 0.002 0.000 0.190 339 E C 2.265 178.859 176.600 -0.008 0.000 0.982 339 E CA 0.340 56.736 56.400 -0.007 0.000 0.803 339 E CB 0.135 29.826 29.700 -0.015 0.000 0.755 339 E HN 0.258 nan 8.360 nan 0.000 0.453 340 I N 0.990 121.575 120.570 0.026 0.000 2.252 340 I HA -0.279 3.892 4.170 0.002 0.000 0.245 340 I C 2.329 178.425 176.117 -0.034 0.000 1.102 340 I CA 1.194 62.514 61.300 0.034 0.000 1.385 340 I CB -0.067 37.970 38.000 0.062 0.000 1.064 340 I HN -0.017 nan 8.210 nan 0.000 0.414 341 K N 0.512 120.917 120.400 0.008 0.000 2.057 341 K HA -0.201 4.120 4.320 0.002 0.000 0.207 341 K C 2.017 178.560 176.600 -0.095 0.000 1.049 341 K CA 1.446 57.736 56.287 0.005 0.000 0.931 341 K CB -0.166 32.409 32.500 0.125 0.000 0.714 341 K HN 0.314 nan 8.250 nan 0.000 0.440 342 E N 0.782 120.939 120.200 -0.071 0.000 2.070 342 E HA -0.213 4.139 4.350 0.002 0.000 0.197 342 E C 2.004 178.497 176.600 -0.178 0.000 1.004 342 E CA 1.294 57.634 56.400 -0.099 0.000 0.805 342 E CB -0.154 29.504 29.700 -0.071 0.000 0.744 342 E HN 0.266 nan 8.360 nan 0.000 0.451 343 I N 0.806 121.265 120.570 -0.186 0.000 2.099 343 I HA -0.320 3.851 4.170 0.002 0.000 0.239 343 I C 2.421 178.266 176.117 -0.453 0.000 1.066 343 I CA 1.101 62.264 61.300 -0.228 0.000 1.324 343 I CB -0.310 37.648 38.000 -0.071 0.000 1.037 343 I HN 0.124 nan 8.210 nan 0.000 0.401 344 L N 0.318 121.124 121.223 -0.695 0.000 2.013 344 L HA -0.265 4.076 4.340 0.002 0.000 0.212 344 L C 2.548 178.496 176.870 -1.536 0.000 1.073 344 L CA 1.720 55.721 54.840 -1.398 0.000 0.753 344 L CB -0.604 40.538 42.059 -1.528 0.000 0.890 344 L HN 0.298 nan 8.230 nan 0.000 0.432 345 E N -0.394 119.306 120.200 -0.833 0.000 2.150 345 E HA -0.163 4.188 4.350 0.002 0.000 0.193 345 E C 2.241 178.711 176.600 -0.218 0.000 0.985 345 E CA 0.920 57.090 56.400 -0.383 0.000 0.814 345 E CB -0.108 29.543 29.700 -0.082 0.000 0.752 345 E HN 0.508 nan 8.360 nan 0.000 0.466 346 A N 1.268 123.941 122.820 -0.246 0.000 1.873 346 A HA -0.149 4.172 4.320 0.002 0.000 0.215 346 A C 2.172 179.720 177.584 -0.060 0.000 1.186 346 A CA 0.925 52.882 52.037 -0.134 0.000 0.616 346 A CB -0.565 18.330 19.000 -0.175 0.000 0.823 346 A HN 0.122 nan 8.150 nan 0.000 0.442 347 I N -1.531 118.939 120.570 -0.168 0.000 2.194 347 I HA -0.324 3.847 4.170 0.002 0.000 0.246 347 I C 2.494 178.685 176.117 0.123 0.000 1.093 347 I CA 1.347 62.660 61.300 0.022 0.000 1.355 347 I CB -0.394 37.516 38.000 -0.150 0.000 1.046 347 I HN 0.504 nan 8.210 nan 0.000 0.413 348 W N 1.130 122.311 121.300 -0.199 0.000 2.409 348 W HA -0.106 4.555 4.660 0.002 0.000 0.299 348 W C 2.398 178.875 176.519 -0.071 0.000 1.203 348 W CA 0.444 57.613 57.345 -0.293 0.000 1.298 348 W CB -1.323 27.836 29.460 -0.501 0.000 1.127 348 W HN 0.209 nan 8.180 nan 0.000 0.528 349 D N -0.846 119.696 120.400 0.238 0.000 2.123 349 D HA -0.202 4.439 4.640 0.002 0.000 0.196 349 D C 1.827 178.266 176.300 0.232 0.000 0.992 349 D CA 1.523 55.644 54.000 0.201 0.000 0.833 349 D CB -0.950 39.944 40.800 0.157 0.000 0.954 349 D HN 0.225 nan 8.370 nan 0.000 0.455 350 W N 0.463 121.811 121.300 0.079 0.000 2.381 350 W HA -0.142 4.519 4.660 0.002 0.000 0.301 350 W C 2.106 178.726 176.519 0.168 0.000 1.205 350 W CA 0.615 58.020 57.345 0.099 0.000 1.285 350 W CB -0.697 28.817 29.460 0.090 0.000 1.133 350 W HN 0.045 nan 8.180 nan 0.000 0.521 351 W N 1.737 122.970 121.300 -0.113 0.000 2.388 351 W HA -0.121 4.540 4.660 0.002 0.000 0.294 351 W C 1.952 178.331 176.519 -0.233 0.000 1.212 351 W CA 2.202 59.353 57.345 -0.324 0.000 1.271 351 W CB -0.976 28.359 29.460 -0.207 0.000 1.126 351 W HN -0.016 nan 8.180 nan 0.000 0.535 352 D N -0.182 120.099 120.400 -0.198 0.000 2.117 352 D HA -0.244 4.397 4.640 0.002 0.000 0.198 352 D C 1.924 178.131 176.300 -0.156 0.000 0.982 352 D CA 1.805 55.656 54.000 -0.248 0.000 0.828 352 D CB -0.134 40.641 40.800 -0.042 0.000 0.967 352 D HN 0.168 nan 8.370 nan 0.000 0.464 353 E N -0.183 119.972 120.200 -0.075 0.000 2.216 353 E HA -0.087 4.264 4.350 0.002 0.000 0.192 353 E C 1.440 177.986 176.600 -0.090 0.000 0.988 353 E CA 1.075 57.450 56.400 -0.043 0.000 0.834 353 E CB 0.117 29.839 29.700 0.038 0.000 0.772 353 E HN 0.208 nan 8.360 nan 0.000 0.479 354 E N -0.348 119.737 120.200 -0.191 0.000 2.399 354 E HA 0.188 4.539 4.350 0.002 0.000 0.205 354 E C 0.718 177.198 176.600 -0.199 0.000 0.906 354 E CA 0.603 56.874 56.400 -0.215 0.000 0.998 354 E CB 0.015 29.479 29.700 -0.392 0.000 1.002 354 E HN 0.187 nan 8.360 nan 0.000 0.501 355 G N 1.767 110.424 108.800 -0.239 0.000 2.554 355 G HA2 0.111 4.072 3.960 0.002 0.000 0.238 355 G HA3 0.111 4.072 3.960 0.002 0.000 0.238 355 G C 0.058 174.892 174.900 -0.109 0.000 1.259 355 G CA -0.198 44.807 45.100 -0.158 0.000 0.843 355 G HN -0.073 nan 8.290 nan 0.000 0.582 356 K N -0.256 120.125 120.400 -0.032 0.000 2.117 356 K HA 0.288 4.609 4.320 0.002 0.000 0.240 356 K C -0.199 176.415 176.600 0.023 0.000 1.031 356 K CA -0.590 55.703 56.287 0.009 0.000 0.909 356 K CB 0.779 33.299 32.500 0.032 0.000 1.097 356 K HN 0.370 nan 8.250 nan 0.000 0.492 357 F N 1.851 121.739 119.950 -0.103 0.000 2.543 357 F HA 0.026 4.555 4.527 0.002 0.000 0.375 357 F C 0.425 176.112 175.800 -0.188 0.000 1.075 357 F CA 0.389 58.308 58.000 -0.135 0.000 1.225 357 F CB 0.058 38.987 39.000 -0.117 0.000 1.099 357 F HN 0.531 nan 8.300 nan 0.000 0.561 358 R N 2.475 122.444 120.500 -0.885 0.000 3.641 358 R HA -0.256 4.086 4.340 0.002 0.000 0.286 358 R C -0.395 175.602 176.300 -0.506 0.000 1.153 358 R CA 1.025 56.423 56.100 -1.170 0.000 0.775 358 R CB -1.670 27.819 30.300 -1.351 0.000 1.215 358 R HN 0.757 nan 8.270 nan 0.000 0.474 359 E N 1.433 121.585 120.200 -0.080 0.000 2.115 359 E HA 0.149 4.500 4.350 0.002 0.000 0.282 359 E C -0.038 176.831 176.600 0.448 0.000 0.987 359 E CA -0.708 55.787 56.400 0.157 0.000 0.797 359 E CB 0.650 30.431 29.700 0.135 0.000 1.086 359 E HN 0.026 nan 8.360 nan 0.000 0.397 360 R N 3.197 123.902 120.500 0.341 0.000 2.679 360 R HA 0.060 4.401 4.340 0.002 0.000 0.269 360 R C 1.280 177.510 176.300 -0.118 0.000 1.076 360 R CA -0.181 56.010 56.100 0.152 0.000 1.160 360 R CB 0.345 30.635 30.300 -0.016 0.000 1.054 360 R HN 0.692 nan 8.270 nan 0.000 0.507 361 I N 2.041 122.295 120.570 -0.526 0.000 2.151 361 I HA -0.217 3.954 4.170 0.002 0.000 0.243 361 I C 2.083 177.977 176.117 -0.372 0.000 1.080 361 I CA 2.272 63.203 61.300 -0.613 0.000 1.339 361 I CB -0.808 36.789 38.000 -0.672 0.000 1.039 361 I HN 0.864 nan 8.210 nan 0.000 0.409 362 G N -0.494 108.051 108.800 -0.424 0.000 2.503 362 G HA2 -0.311 3.650 3.960 0.002 0.000 0.221 362 G HA3 -0.311 3.650 3.960 0.002 0.000 0.221 362 G C 1.564 176.131 174.900 -0.556 0.000 1.131 362 G CA 1.217 46.043 45.100 -0.456 0.000 0.756 362 G HN 0.566 nan 8.290 nan 0.000 0.572 363 E N -0.564 119.396 120.200 -0.400 0.000 2.158 363 E HA 0.028 4.379 4.350 0.002 0.000 0.191 363 E C 2.353 178.956 176.600 0.004 0.000 0.982 363 E CA 0.273 56.544 56.400 -0.214 0.000 0.823 363 E CB -0.101 29.562 29.700 -0.062 0.000 0.766 363 E HN 0.350 nan 8.360 nan 0.000 0.468 364 L N 1.240 122.450 121.223 -0.021 0.000 2.017 364 L HA -0.154 4.187 4.340 0.002 0.000 0.208 364 L C 2.002 178.953 176.870 0.135 0.000 1.073 364 L CA 1.549 56.392 54.840 0.005 0.000 0.745 364 L CB -0.223 41.756 42.059 -0.134 0.000 0.894 364 L HN 0.083 nan 8.230 nan 0.000 0.432 365 I N -1.876 118.794 120.570 0.167 0.000 2.208 365 I HA -0.315 3.857 4.170 0.002 0.000 0.245 365 I C 2.068 178.414 176.117 0.382 0.000 1.097 365 I CA 1.203 62.700 61.300 0.329 0.000 1.363 365 I CB -0.581 37.533 38.000 0.191 0.000 1.051 365 I HN 0.384 nan 8.210 nan 0.000 0.413 366 W N 1.151 122.534 121.300 0.138 0.000 2.374 366 W HA -0.118 4.543 4.660 0.002 0.000 0.288 366 W C 2.830 179.385 176.519 0.061 0.000 1.218 366 W CA 0.993 58.368 57.345 0.051 0.000 1.245 366 W CB -0.845 28.628 29.460 0.021 0.000 1.126 366 W HN 0.158 nan 8.180 nan 0.000 0.545 367 R N 0.526 121.209 120.500 0.306 0.000 2.062 367 R HA -0.085 4.257 4.340 0.002 0.000 0.226 367 R C 2.017 178.418 176.300 0.168 0.000 1.125 367 R CA 1.207 57.425 56.100 0.198 0.000 0.966 367 R CB -0.171 30.216 30.300 0.145 0.000 0.861 367 R HN -0.240 nan 8.270 nan 0.000 0.433 368 K N -0.082 120.450 120.400 0.220 0.000 2.361 368 K HA 0.181 4.502 4.320 0.002 0.000 0.196 368 K C 0.446 177.165 176.600 0.198 0.000 1.039 368 K CA 0.843 57.273 56.287 0.237 0.000 1.001 368 K CB 0.446 33.212 32.500 0.444 0.000 0.795 368 K HN 0.456 nan 8.250 nan 0.000 0.495 369 G N 1.378 110.312 108.800 0.224 0.000 2.733 369 G HA2 -0.228 3.733 3.960 0.002 0.000 0.686 369 G HA3 -0.228 3.733 3.960 0.002 0.000 0.686 369 G C 0.530 175.559 174.900 0.214 0.000 1.373 369 G CA -0.286 44.917 45.100 0.172 0.000 0.838 369 G HN -0.064 nan 8.290 nan 0.000 0.588 370 M N 0.404 120.120 119.600 0.194 0.000 2.296 370 M HA -0.017 4.464 4.480 0.002 0.000 0.265 370 M C 2.508 178.906 176.300 0.162 0.000 1.064 370 M CA 1.522 56.971 55.300 0.248 0.000 1.109 370 M CB -0.822 31.912 32.600 0.224 0.000 1.396 370 M HN 0.725 nan 8.290 nan 0.000 0.430 371 R N 0.379 120.922 120.500 0.073 0.000 2.075 371 R HA -0.168 4.173 4.340 0.002 0.000 0.232 371 R C 1.985 178.258 176.300 -0.044 0.000 1.126 371 R CA 1.609 57.711 56.100 0.004 0.000 0.963 371 R CB -0.072 30.215 30.300 -0.023 0.000 0.858 371 R HN 0.445 nan 8.270 nan 0.000 0.435 372 E N -0.511 119.673 120.200 -0.026 0.000 2.072 372 E HA -0.198 4.153 4.350 0.002 0.000 0.190 372 E C 1.743 178.125 176.600 -0.363 0.000 0.982 372 E CA 0.968 57.294 56.400 -0.122 0.000 0.803 372 E CB -0.213 29.508 29.700 0.034 0.000 0.755 372 E HN 0.290 nan 8.360 nan 0.000 0.453 373 F N 1.419 121.121 119.950 -0.413 0.000 2.091 373 F HA -0.206 4.323 4.527 0.002 0.000 0.299 373 F C 1.811 177.384 175.800 -0.378 0.000 1.103 373 F CA 1.488 59.149 58.000 -0.565 0.000 1.228 373 F CB -0.291 38.620 39.000 -0.147 0.000 0.984 373 F HN 0.015 nan 8.300 nan 0.000 0.477 374 L N -0.239 120.792 121.223 -0.320 0.000 2.093 374 L HA -0.185 4.157 4.340 0.002 0.000 0.208 374 L C 2.456 179.114 176.870 -0.354 0.000 1.085 374 L CA 1.458 56.081 54.840 -0.360 0.000 0.755 374 L CB -0.665 41.318 42.059 -0.126 0.000 0.904 374 L HN 0.052 nan 8.230 nan 0.000 0.435 375 K N 0.009 120.228 120.400 -0.301 0.000 2.026 375 K HA -0.130 4.191 4.320 0.002 0.000 0.208 375 K C 1.934 178.344 176.600 -0.317 0.000 1.048 375 K CA 1.179 57.314 56.287 -0.253 0.000 0.929 375 K CB -0.266 32.114 32.500 -0.200 0.000 0.713 375 K HN 0.000 nan 8.250 nan 0.000 0.439 376 V N 1.781 121.411 119.914 -0.473 0.000 2.324 376 V HA -0.258 3.863 4.120 0.002 0.000 0.250 376 V C 2.004 177.853 176.094 -0.407 0.000 1.060 376 V CA 2.202 64.205 62.300 -0.495 0.000 1.042 376 V CB -0.704 30.631 31.823 -0.812 0.000 0.650 376 V HN 0.506 nan 8.190 nan 0.000 0.450 377 I N -1.450 118.813 120.570 -0.512 0.000 3.812 377 I HA 0.492 4.664 4.170 0.002 0.000 0.320 377 I C 1.325 177.273 176.117 -0.282 0.000 1.276 377 I CA 0.599 61.653 61.300 -0.410 0.000 1.164 377 I CB -0.576 37.101 38.000 -0.538 0.000 1.009 377 I HN 0.301 nan 8.210 nan 0.000 0.431 378 G N 2.135 110.785 108.800 -0.250 0.000 2.305 378 G HA2 -0.234 3.727 3.960 0.002 0.000 0.287 378 G HA3 -0.234 3.727 3.960 0.002 0.000 0.287 378 G C -0.055 174.760 174.900 -0.142 0.000 1.036 378 G CA -0.042 44.957 45.100 -0.168 0.000 0.887 378 G HN 0.425 nan 8.290 nan 0.000 0.505 379 R N -0.291 120.109 120.500 -0.165 0.000 2.803 379 R HA 0.545 4.886 4.340 0.002 0.000 0.276 379 R C 0.085 176.330 176.300 -0.093 0.000 0.978 379 R CA -0.955 55.074 56.100 -0.118 0.000 0.939 379 R CB 1.090 31.313 30.300 -0.128 0.000 1.179 379 R HN 0.309 nan 8.270 nan 0.000 0.472 380 E N 0.829 120.996 120.200 -0.055 0.000 2.319 380 E HA 0.356 4.707 4.350 0.002 0.000 0.268 380 E C -0.291 176.299 176.600 -0.017 0.000 1.050 380 E CA -0.504 55.874 56.400 -0.035 0.000 0.878 380 E CB 1.402 31.089 29.700 -0.022 0.000 1.066 380 E HN 0.615 nan 8.360 nan 0.000 0.406 381 A N 2.252 125.069 122.820 -0.006 0.000 2.483 381 A HA 0.067 4.389 4.320 0.002 0.000 0.238 381 A C 0.113 177.705 177.584 0.014 0.000 1.070 381 A CA 0.323 52.369 52.037 0.015 0.000 0.770 381 A CB 0.285 19.293 19.000 0.013 0.000 1.008 381 A HN 0.529 nan 8.150 nan 0.000 0.497 382 D N 1.642 122.058 120.400 0.026 0.000 2.990 382 D HA 0.151 4.792 4.640 0.002 0.000 0.227 382 D C 0.752 177.067 176.300 0.024 0.000 1.249 382 D CA -0.464 53.549 54.000 0.020 0.000 0.891 382 D CB 2.117 42.930 40.800 0.022 0.000 1.647 382 D HN 0.267 nan 8.370 nan 0.000 0.530 383 V N 5.188 125.110 119.914 0.013 0.000 2.439 383 V HA -0.273 3.848 4.120 0.002 0.000 0.253 383 V C 2.150 178.254 176.094 0.018 0.000 1.074 383 V CA 2.066 64.372 62.300 0.011 0.000 1.076 383 V CB -0.260 31.564 31.823 0.001 0.000 0.664 383 V HN 0.541 nan 8.190 nan 0.000 0.461 384 R N -0.883 119.628 120.500 0.019 0.000 2.193 384 R HA -0.095 4.247 4.340 0.002 0.000 0.229 384 R C 2.181 178.511 176.300 0.050 0.000 1.110 384 R CA 1.744 57.858 56.100 0.023 0.000 0.988 384 R CB -0.391 29.917 30.300 0.013 0.000 0.871 384 R HN 0.513 nan 8.270 nan 0.000 0.458 385 M N 0.331 119.975 119.600 0.073 0.000 2.279 385 M HA -0.071 4.410 4.480 0.002 0.000 0.264 385 M C 0.651 177.020 176.300 0.116 0.000 1.062 385 M CA 0.851 56.230 55.300 0.132 0.000 1.099 385 M CB 0.099 32.792 32.600 0.156 0.000 1.394 385 M HN 0.008 nan 8.290 nan 0.000 0.426 386 V N -3.109 116.838 119.914 0.056 0.000 2.864 386 V HA 0.362 4.483 4.120 0.002 0.000 0.314 386 V C 0.470 176.570 176.094 0.010 0.000 1.073 386 V CA -1.050 61.261 62.300 0.019 0.000 0.956 386 V CB 2.016 33.835 31.823 -0.006 0.000 1.023 386 V HN 0.111 nan 8.190 nan 0.000 0.435 387 K N 1.572 121.969 120.400 -0.005 0.000 2.243 387 K HA 0.546 4.868 4.320 0.002 0.000 0.201 387 K C 0.500 177.090 176.600 -0.017 0.000 1.051 387 K CA 1.101 57.383 56.287 -0.009 0.000 0.970 387 K CB 0.298 32.790 32.500 -0.015 0.000 0.755 387 K HN 1.155 nan 8.250 nan 0.000 0.465 388 A N 1.336 124.141 122.820 -0.026 0.000 2.589 388 A HA 0.475 4.796 4.320 0.002 0.000 0.296 388 A C -2.804 174.760 177.584 -0.033 0.000 1.062 388 A CA -1.398 50.622 52.037 -0.028 0.000 0.686 388 A CB 0.916 19.896 19.000 -0.033 0.000 1.282 388 A HN 0.026 nan 8.150 nan 0.000 0.404 389 P HA 0.285 nan 4.420 nan 0.000 0.270 389 P C -0.170 177.104 177.300 -0.042 0.000 1.223 389 P CA -0.305 62.775 63.100 -0.033 0.000 0.785 389 P CB 0.315 31.997 31.700 -0.029 0.000 0.923 390 R N 1.546 122.018 120.500 -0.046 0.000 2.678 390 R HA -0.036 4.305 4.340 0.002 0.000 0.264 390 R C 0.443 176.709 176.300 -0.056 0.000 0.995 390 R CA 0.117 56.186 56.100 -0.052 0.000 1.098 390 R CB -0.438 29.833 30.300 -0.049 0.000 0.949 390 R HN 0.414 nan 8.270 nan 0.000 0.422 391 N N 1.144 119.811 118.700 -0.054 0.000 2.295 391 N HA -0.035 4.707 4.740 0.002 0.000 0.221 391 N C -1.383 174.086 175.510 -0.069 0.000 1.129 391 N CA -0.459 52.557 53.050 -0.055 0.000 0.836 391 N CB -0.291 38.170 38.487 -0.044 0.000 1.040 391 N HN 0.829 nan 8.380 nan 0.000 0.494 392 N N -2.136 116.503 118.700 -0.101 0.000 2.710 392 N HA 0.389 5.131 4.740 0.002 0.000 0.257 392 N C -2.950 172.374 175.510 -0.309 0.000 1.327 392 N CA -1.254 51.673 53.050 -0.203 0.000 0.861 392 N CB 1.547 39.990 38.487 -0.074 0.000 1.532 392 N HN -0.243 nan 8.380 nan 0.000 0.499 393 P HA 0.221 nan 4.420 nan 0.000 0.258 393 P C -0.855 176.178 177.300 -0.446 0.000 1.416 393 P CA 0.048 62.876 63.100 -0.453 0.000 0.927 393 P CB -0.362 31.078 31.700 -0.433 0.000 1.444 394 F N 0.810 120.722 119.950 -0.063 0.000 2.669 394 F HA 0.299 4.827 4.527 0.002 0.000 0.353 394 F C 1.136 176.822 175.800 -0.190 0.000 1.192 394 F CA -0.549 57.380 58.000 -0.119 0.000 1.317 394 F CB -0.510 38.415 39.000 -0.124 0.000 1.652 394 F HN -0.251 nan 8.300 nan 0.000 0.608 395 M N 0.753 120.319 119.600 -0.056 0.000 2.249 395 M HA 0.321 4.802 4.480 0.002 0.000 0.351 395 M C -0.427 175.724 176.300 -0.250 0.000 1.180 395 M CA -0.334 54.863 55.300 -0.172 0.000 1.127 395 M CB 0.927 33.339 32.600 -0.313 0.000 1.546 395 M HN 0.117 nan 8.290 nan 0.000 0.461 396 F N 1.625 121.475 119.950 -0.166 0.000 2.389 396 F HA 0.458 4.987 4.527 0.002 0.000 0.337 396 F C -0.397 175.205 175.800 -0.330 0.000 1.112 396 F CA 0.210 58.148 58.000 -0.102 0.000 1.192 396 F CB 0.659 39.626 39.000 -0.055 0.000 1.185 396 F HN 0.315 nan 8.300 nan 0.000 0.552 397 F N 0.938 121.004 119.950 0.193 0.000 2.551 397 F HA 0.330 4.859 4.527 0.002 0.000 0.316 397 F C -0.053 175.789 175.800 0.070 0.000 1.089 397 F CA -1.140 56.921 58.000 0.101 0.000 0.915 397 F CB 1.361 40.398 39.000 0.062 0.000 1.186 397 F HN 0.297 nan 8.300 nan 0.000 0.456 398 E N 2.577 122.886 120.200 0.183 0.000 2.392 398 E HA 0.022 4.374 4.350 0.002 0.000 0.264 398 E C 0.885 177.509 176.600 0.039 0.000 1.024 398 E CA -0.078 56.363 56.400 0.068 0.000 0.903 398 E CB 0.729 30.457 29.700 0.048 0.000 0.963 398 E HN 0.669 nan 8.360 nan 0.000 0.432 399 K N 1.703 122.022 120.400 -0.135 0.000 2.152 399 K HA -0.213 4.109 4.320 0.002 0.000 0.206 399 K C 0.732 177.344 176.600 0.020 0.000 1.048 399 K CA 1.896 57.996 56.287 -0.311 0.000 0.933 399 K CB -0.135 31.691 32.500 -1.123 0.000 0.721 399 K HN 0.347 nan 8.250 nan 0.000 0.447 400 D N 1.185 121.620 120.400 0.058 0.000 2.371 400 D HA -0.108 4.533 4.640 0.002 0.000 0.221 400 D C 1.081 177.462 176.300 0.135 0.000 0.986 400 D CA 0.610 54.697 54.000 0.144 0.000 0.899 400 D CB 0.055 40.918 40.800 0.105 0.000 0.902 400 D HN 0.449 nan 8.370 nan 0.000 0.530 401 E N -0.172 120.108 120.200 0.134 0.000 2.481 401 E HA 0.111 4.463 4.350 0.002 0.000 0.195 401 E C 0.307 176.976 176.600 0.114 0.000 1.047 401 E CA -0.044 56.440 56.400 0.141 0.000 0.867 401 E CB 0.263 30.091 29.700 0.212 0.000 0.858 401 E HN 0.413 nan 8.360 nan 0.000 0.513 402 L N 1.771 123.077 121.223 0.139 0.000 2.375 402 L HA 0.220 4.561 4.340 0.002 0.000 0.271 402 L C 0.380 177.318 176.870 0.114 0.000 1.107 402 L CA -0.477 54.434 54.840 0.117 0.000 0.806 402 L CB 0.792 42.982 42.059 0.218 0.000 1.146 402 L HN -0.136 nan 8.230 nan 0.000 0.447 403 K N 2.790 123.226 120.400 0.061 0.000 2.368 403 K HA 0.232 4.553 4.320 0.002 0.000 0.282 403 K C -2.225 174.411 176.600 0.061 0.000 1.035 403 K CA -1.621 54.695 56.287 0.049 0.000 0.973 403 K CB 0.161 32.671 32.500 0.017 0.000 0.957 403 K HN 0.281 nan 8.250 nan 0.000 0.474 404 P HA -0.067 nan 4.420 nan 0.000 0.262 404 P C -0.782 176.521 177.300 0.005 0.000 1.182 404 P CA 0.272 63.378 63.100 0.010 0.000 0.761 404 P CB 0.657 32.353 31.700 -0.006 0.000 0.795 405 S N 0.979 116.677 115.700 -0.004 0.000 2.596 405 S HA 0.646 5.117 4.470 0.002 0.000 0.270 405 S C 0.903 175.508 174.600 0.008 0.000 1.155 405 S CA -0.253 57.958 58.200 0.019 0.000 0.827 405 S CB 1.305 64.541 63.200 0.061 0.000 1.130 405 S HN 0.284 nan 8.310 nan 0.000 0.467 406 A N 0.569 123.404 122.820 0.024 0.000 1.948 406 A HA -0.058 4.264 4.320 0.002 0.000 0.220 406 A C 1.789 179.393 177.584 0.034 0.000 1.177 406 A CA 2.012 54.058 52.037 0.015 0.000 0.636 406 A CB -1.430 17.588 19.000 0.029 0.000 0.815 406 A HN 1.018 nan 8.150 nan 0.000 0.449 407 Y N 1.451 121.736 120.300 -0.025 0.000 2.163 407 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 407 Y C 3.049 178.938 175.900 -0.018 0.000 1.136 407 Y CA 2.628 60.724 58.100 -0.007 0.000 1.147 407 Y CB -0.504 37.965 38.460 0.016 0.000 0.987 407 Y HN 0.496 nan 8.280 nan 0.000 0.509 408 T N -2.155 112.465 114.554 0.109 0.000 2.788 408 T HA -0.182 4.169 4.350 0.002 0.000 0.268 408 T C 1.642 176.145 174.700 -0.328 0.000 1.044 408 T CA 1.529 63.573 62.100 -0.093 0.000 1.139 408 T CB -0.371 68.414 68.868 -0.139 0.000 0.867 408 T HN 0.300 nan 8.240 nan 0.000 0.454 409 E N 1.087 121.146 120.200 -0.236 0.000 2.110 409 E HA -0.113 4.238 4.350 0.002 0.000 0.193 409 E C 2.206 178.685 176.600 -0.202 0.000 0.988 409 E CA 1.382 57.644 56.400 -0.230 0.000 0.804 409 E CB -0.367 29.244 29.700 -0.148 0.000 0.745 409 E HN 0.649 nan 8.360 nan 0.000 0.458 410 E N 0.998 121.077 120.200 -0.200 0.000 2.077 410 E HA -0.102 4.249 4.350 0.002 0.000 0.193 410 E C 2.181 178.655 176.600 -0.210 0.000 0.989 410 E CA 0.728 56.998 56.400 -0.217 0.000 0.800 410 E CB -0.308 29.209 29.700 -0.305 0.000 0.746 410 E HN 0.185 nan 8.360 nan 0.000 0.452 411 L N 0.236 121.325 121.223 -0.225 0.000 2.046 411 L HA -0.183 4.158 4.340 0.002 0.000 0.208 411 L C 2.473 179.334 176.870 -0.014 0.000 1.077 411 L CA 1.522 56.323 54.840 -0.065 0.000 0.747 411 L CB -0.353 41.789 42.059 0.140 0.000 0.896 411 L HN 0.081 nan 8.230 nan 0.000 0.432 412 K N -0.132 120.175 120.400 -0.155 0.000 2.057 412 K HA -0.197 4.124 4.320 0.002 0.000 0.206 412 K C 2.189 178.741 176.600 -0.080 0.000 1.050 412 K CA 0.942 57.135 56.287 -0.157 0.000 0.935 412 K CB -0.187 32.097 32.500 -0.361 0.000 0.715 412 K HN 0.115 nan 8.250 nan 0.000 0.439 413 K N 1.753 122.093 120.400 -0.100 0.000 2.113 413 K HA -0.181 4.140 4.320 0.002 0.000 0.208 413 K C 1.801 178.378 176.600 -0.038 0.000 1.047 413 K CA 1.535 57.781 56.287 -0.068 0.000 0.928 413 K CB 0.045 32.498 32.500 -0.078 0.000 0.716 413 K HN 0.094 nan 8.250 nan 0.000 0.446 414 R N -1.303 119.178 120.500 -0.032 0.000 2.246 414 R HA 0.043 4.385 4.340 0.002 0.000 0.199 414 R C 0.768 177.080 176.300 0.021 0.000 0.984 414 R CA 0.598 56.693 56.100 -0.010 0.000 1.015 414 R CB 0.277 30.566 30.300 -0.018 0.000 0.930 414 R HN 0.429 nan 8.270 nan 0.000 0.475 415 G N 1.233 110.059 108.800 0.043 0.000 2.255 415 G HA2 -0.237 3.724 3.960 0.002 0.000 0.239 415 G HA3 -0.237 3.724 3.960 0.002 0.000 0.239 415 G C 0.157 175.120 174.900 0.105 0.000 1.083 415 G CA -0.132 45.013 45.100 0.076 0.000 0.826 415 G HN 0.220 nan 8.290 nan 0.000 0.493 416 M N -0.402 119.286 119.600 0.147 0.000 2.785 416 M HA 0.355 4.837 4.480 0.002 0.000 0.374 416 M C 0.357 176.814 176.300 0.263 0.000 1.221 416 M CA -0.344 55.051 55.300 0.159 0.000 0.912 416 M CB 0.576 33.250 32.600 0.123 0.000 1.355 416 M HN 0.444 nan 8.290 nan 0.000 0.513 417 W N 0.000 121.318 121.300 0.030 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.369 57.345 0.040 0.000 1.226 417 W CB 0.000 29.477 29.460 0.029 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535