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 3mmc_1_A 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 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 2 E N 1.303 121.481 120.200 -0.036 0.000 2.442 2 E HA 0.072 4.422 4.350 -0.001 0.000 0.195 2 E C 0.739 177.311 176.600 -0.048 0.000 1.030 2 E CA 1.072 57.448 56.400 -0.040 0.000 0.869 2 E CB 0.250 29.924 29.700 -0.043 0.000 0.857 2 E HN 0.712 nan 8.360 nan 0.000 0.505 3 T N -1.393 113.130 114.554 -0.053 0.000 3.630 3 T HA 0.226 4.575 4.350 -0.001 0.000 0.238 3 T C -2.121 172.544 174.700 -0.057 0.000 1.195 3 T CA -1.496 60.564 62.100 -0.066 0.000 1.433 3 T CB 1.166 69.978 68.868 -0.094 0.000 0.940 3 T HN -0.182 nan 8.240 nan 0.000 0.641 4 P HA -0.064 nan 4.420 nan 0.000 0.218 4 P C 1.384 178.680 177.300 -0.008 0.000 1.148 4 P CA 0.457 63.546 63.100 -0.019 0.000 0.822 4 P CB 0.164 31.861 31.700 -0.006 0.000 0.784 5 L N -1.037 120.187 121.223 0.002 0.000 2.095 5 L HA -0.003 4.337 4.340 -0.001 0.000 0.204 5 L C 2.703 179.567 176.870 -0.009 0.000 1.080 5 L CA 1.398 56.267 54.840 0.048 0.000 0.759 5 L CB -1.913 40.230 42.059 0.140 0.000 0.914 5 L HN -0.050 nan 8.230 nan 0.000 0.439 6 L N -0.768 120.371 121.223 -0.141 0.000 2.217 6 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 6 L C 2.059 178.829 176.870 -0.167 0.000 1.107 6 L CA 0.454 55.145 54.840 -0.248 0.000 0.783 6 L CB -0.480 41.368 42.059 -0.352 0.000 0.919 6 L HN 0.202 nan 8.230 nan 0.000 0.442 7 D N 0.147 120.481 120.400 -0.110 0.000 2.158 7 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 7 D C 2.099 178.368 176.300 -0.051 0.000 0.995 7 D CA 0.942 54.893 54.000 -0.081 0.000 0.846 7 D CB -0.052 40.715 40.800 -0.055 0.000 0.941 7 D HN 0.222 nan 8.370 nan 0.000 0.456 8 E N 0.072 120.260 120.200 -0.019 0.000 2.209 8 E HA -0.104 4.246 4.350 -0.001 0.000 0.196 8 E C 1.912 178.522 176.600 0.017 0.000 0.993 8 E CA 0.347 56.755 56.400 0.014 0.000 0.819 8 E CB -0.141 29.589 29.700 0.050 0.000 0.745 8 E HN 0.413 nan 8.360 nan 0.000 0.477 9 L N 0.652 121.869 121.223 -0.010 0.000 2.627 9 L HA 0.040 4.379 4.340 -0.001 0.000 0.232 9 L C 1.601 178.429 176.870 -0.070 0.000 1.150 9 L CA 0.188 55.021 54.840 -0.011 0.000 0.917 9 L CB -0.058 41.990 42.059 -0.019 0.000 1.104 9 L HN -0.019 nan 8.230 nan 0.000 0.445 10 E N 0.047 120.204 120.200 -0.071 0.000 2.452 10 E HA 0.052 4.402 4.350 -0.001 0.000 0.197 10 E C 0.285 176.873 176.600 -0.020 0.000 1.022 10 E CA 0.067 56.428 56.400 -0.064 0.000 0.890 10 E CB 0.536 30.189 29.700 -0.078 0.000 0.918 10 E HN 0.434 nan 8.360 nan 0.000 0.496 11 K N 0.610 121.011 120.400 0.002 0.000 2.107 11 K HA 0.446 4.765 4.320 -0.001 0.000 0.251 11 K C 0.273 176.903 176.600 0.049 0.000 1.012 11 K CA 0.118 56.418 56.287 0.021 0.000 0.920 11 K CB 1.211 33.726 32.500 0.024 0.000 1.033 11 K HN 0.098 nan 8.250 nan 0.000 0.478 12 G N 1.256 110.089 108.800 0.054 0.000 2.663 12 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 12 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 12 G C -1.886 173.073 174.900 0.098 0.000 1.246 12 G CA -0.843 44.306 45.100 0.082 0.000 0.795 12 G HN 0.483 nan 8.290 nan 0.000 0.627 13 P HA 0.033 nan 4.420 nan 0.000 0.218 13 P C 1.065 178.468 177.300 0.171 0.000 1.152 13 P CA 0.826 63.999 63.100 0.122 0.000 0.826 13 P CB 0.065 31.837 31.700 0.120 0.000 0.790 14 W N 3.890 125.208 121.300 0.029 0.000 2.193 14 W HA 0.093 4.752 4.660 -0.001 0.000 0.338 14 W C -2.055 174.488 176.519 0.040 0.000 1.310 14 W CA -1.404 55.963 57.345 0.037 0.000 1.243 14 W CB 0.161 29.652 29.460 0.051 0.000 1.165 14 W HN -0.040 nan 8.180 nan 0.000 0.566 15 P HA -0.069 nan 4.420 nan 0.000 0.264 15 P C -0.506 176.702 177.300 -0.154 0.000 1.193 15 P CA 0.276 63.145 63.100 -0.385 0.000 0.763 15 P CB 0.986 32.369 31.700 -0.529 0.000 0.810 16 S N 2.466 118.140 115.700 -0.043 0.000 2.489 16 S HA 0.221 4.691 4.470 -0.001 0.000 0.277 16 S C 1.170 175.793 174.600 0.039 0.000 1.230 16 S CA -0.822 57.389 58.200 0.017 0.000 1.053 16 S CB -0.331 62.824 63.200 -0.075 0.000 0.955 16 S HN 0.384 nan 8.310 nan 0.000 0.488 17 F N 4.586 124.573 119.950 0.063 0.000 2.293 17 F HA 0.046 4.572 4.527 -0.001 0.000 0.300 17 F C 1.464 177.289 175.800 0.041 0.000 1.086 17 F CA 0.692 58.729 58.000 0.061 0.000 1.375 17 F CB -0.706 38.354 39.000 0.101 0.000 1.045 17 F HN 0.397 nan 8.300 nan 0.000 0.516 18 V N 1.408 120.832 119.914 -0.817 0.000 2.307 18 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 18 V C 2.708 178.655 176.094 -0.244 0.000 1.045 18 V CA 2.236 64.170 62.300 -0.610 0.000 1.024 18 V CB -0.845 30.584 31.823 -0.656 0.000 0.651 18 V HN 0.443 nan 8.190 nan 0.000 0.449 19 K N 0.025 120.314 120.400 -0.185 0.000 2.059 19 K HA -0.290 4.030 4.320 -0.001 0.000 0.212 19 K C 2.136 178.704 176.600 -0.053 0.000 1.050 19 K CA 2.083 58.311 56.287 -0.099 0.000 0.927 19 K CB -0.189 32.262 32.500 -0.083 0.000 0.714 19 K HN 0.394 nan 8.250 nan 0.000 0.447 20 E N 0.728 120.916 120.200 -0.020 0.000 2.070 20 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 20 E C 2.123 178.750 176.600 0.045 0.000 1.004 20 E CA 1.566 57.984 56.400 0.029 0.000 0.805 20 E CB -0.318 29.434 29.700 0.085 0.000 0.744 20 E HN 0.493 nan 8.360 nan 0.000 0.451 21 I N 0.818 121.420 120.570 0.052 0.000 2.202 21 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 21 I C 2.417 178.547 176.117 0.021 0.000 1.091 21 I CA 1.216 62.556 61.300 0.068 0.000 1.368 21 I CB -0.205 37.843 38.000 0.080 0.000 1.058 21 I HN 0.024 nan 8.210 nan 0.000 0.410 22 K N 0.685 121.071 120.400 -0.023 0.000 2.097 22 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 22 K C 2.191 178.777 176.600 -0.023 0.000 1.049 22 K CA 1.174 57.441 56.287 -0.032 0.000 0.933 22 K CB -0.144 32.322 32.500 -0.057 0.000 0.717 22 K HN 0.194 nan 8.250 nan 0.000 0.442 23 K N 0.681 121.068 120.400 -0.021 0.000 2.032 23 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 23 K C 1.914 178.507 176.600 -0.010 0.000 1.048 23 K CA 1.845 58.120 56.287 -0.020 0.000 0.927 23 K CB -0.047 32.441 32.500 -0.021 0.000 0.712 23 K HN 0.066 nan 8.250 nan 0.000 0.441 24 T N 0.863 115.422 114.554 0.008 0.000 2.708 24 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 24 T C 1.889 176.589 174.700 0.001 0.000 1.037 24 T CA 1.422 63.531 62.100 0.015 0.000 1.146 24 T CB -0.363 68.537 68.868 0.054 0.000 0.865 24 T HN 0.419 nan 8.240 nan 0.000 0.435 25 A N 1.771 124.595 122.820 0.006 0.000 1.865 25 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 25 A C 2.208 179.781 177.584 -0.020 0.000 1.191 25 A CA 1.969 54.004 52.037 -0.004 0.000 0.623 25 A CB -0.687 18.310 19.000 -0.005 0.000 0.826 25 A HN 0.619 nan 8.150 nan 0.000 0.444 26 E N -0.189 119.997 120.200 -0.023 0.000 2.051 26 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 26 E C 1.908 178.489 176.600 -0.032 0.000 0.991 26 E CA 1.356 57.739 56.400 -0.028 0.000 0.799 26 E CB -0.311 29.372 29.700 -0.029 0.000 0.748 26 E HN 0.635 nan 8.360 nan 0.000 0.449 27 L N 0.163 121.367 121.223 -0.032 0.000 2.240 27 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 27 L C 2.410 179.251 176.870 -0.049 0.000 1.106 27 L CA 0.317 55.134 54.840 -0.038 0.000 0.793 27 L CB -0.200 41.838 42.059 -0.035 0.000 0.927 27 L HN 0.201 nan 8.230 nan 0.000 0.446 28 M N -0.443 119.126 119.600 -0.051 0.000 2.156 28 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 28 M C 2.056 178.315 176.300 -0.067 0.000 1.067 28 M CA 1.597 56.854 55.300 -0.071 0.000 1.131 28 M CB -0.716 31.839 32.600 -0.075 0.000 1.368 28 M HN 0.255 nan 8.290 nan 0.000 0.416 29 E N 0.124 120.294 120.200 -0.051 0.000 2.072 29 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 29 E C 2.082 178.654 176.600 -0.047 0.000 0.985 29 E CA 1.090 57.463 56.400 -0.046 0.000 0.801 29 E CB 0.001 29.679 29.700 -0.036 0.000 0.750 29 E HN 0.399 nan 8.360 nan 0.000 0.452 30 K N 0.806 121.179 120.400 -0.045 0.000 2.001 30 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 30 K C 2.182 178.752 176.600 -0.050 0.000 1.048 30 K CA 1.167 57.428 56.287 -0.043 0.000 0.932 30 K CB -0.150 32.327 32.500 -0.039 0.000 0.715 30 K HN 0.071 nan 8.250 nan 0.000 0.437 31 A N 1.178 123.962 122.820 -0.059 0.000 1.903 31 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 31 A C 2.363 179.901 177.584 -0.076 0.000 1.191 31 A CA 2.340 54.335 52.037 -0.070 0.000 0.638 31 A CB -1.073 17.877 19.000 -0.083 0.000 0.823 31 A HN 0.539 nan 8.150 nan 0.000 0.451 32 A N -0.497 122.275 122.820 -0.080 0.000 1.930 32 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 32 A C 2.491 180.037 177.584 -0.063 0.000 1.175 32 A CA 2.016 54.004 52.037 -0.081 0.000 0.627 32 A CB -0.973 17.978 19.000 -0.081 0.000 0.815 32 A HN 1.156 nan 8.150 nan 0.000 0.443 33 A N 0.079 122.867 122.820 -0.053 0.000 1.972 33 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 33 A C 1.736 179.295 177.584 -0.042 0.000 1.169 33 A CA 1.461 53.472 52.037 -0.043 0.000 0.635 33 A CB -0.468 18.509 19.000 -0.038 0.000 0.810 33 A HN 0.654 nan 8.150 nan 0.000 0.446 34 E N -1.334 118.838 120.200 -0.047 0.000 2.511 34 E HA 0.235 4.584 4.350 -0.001 0.000 0.196 34 E C 1.092 177.663 176.600 -0.047 0.000 1.066 34 E CA 0.263 56.637 56.400 -0.044 0.000 0.871 34 E CB -0.164 29.511 29.700 -0.043 0.000 0.863 34 E HN 0.752 nan 8.360 nan 0.000 0.520 35 G N 2.009 110.776 108.800 -0.054 0.000 2.157 35 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.248 35 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.248 35 G C 0.155 175.012 174.900 -0.072 0.000 0.979 35 G CA 0.004 45.070 45.100 -0.058 0.000 0.650 35 G HN 0.164 nan 8.290 nan 0.000 0.529 36 K N 0.146 120.497 120.400 -0.082 0.000 2.230 36 K HA 0.315 4.634 4.320 -0.001 0.000 0.253 36 K C -0.303 176.216 176.600 -0.135 0.000 1.008 36 K CA -0.292 55.934 56.287 -0.102 0.000 0.910 36 K CB 0.447 32.885 32.500 -0.103 0.000 0.994 36 K HN 0.062 nan 8.250 nan 0.000 0.495 37 D N 1.987 122.285 120.400 -0.170 0.000 2.453 37 D HA 0.146 4.786 4.640 -0.001 0.000 0.223 37 D C -1.449 174.661 176.300 -0.316 0.000 1.183 37 D CA -0.156 53.702 54.000 -0.236 0.000 0.933 37 D CB 0.198 40.844 40.800 -0.255 0.000 1.038 37 D HN 0.030 nan 8.370 nan 0.000 0.513 38 V N 5.745 125.488 119.914 -0.285 0.000 2.407 38 V HA 0.173 4.293 4.120 -0.001 0.000 0.291 38 V C 1.146 177.049 176.094 -0.319 0.000 1.018 38 V CA -0.745 61.365 62.300 -0.316 0.000 0.842 38 V CB 1.854 33.543 31.823 -0.224 0.000 0.996 38 V HN 0.287 nan 8.190 nan 0.000 0.426 39 K N 3.376 123.510 120.400 -0.444 0.000 2.167 39 K HA 0.235 4.554 4.320 -0.001 0.000 0.203 39 K C 0.613 177.099 176.600 -0.190 0.000 1.052 39 K CA 1.197 57.245 56.287 -0.397 0.000 0.956 39 K CB 0.161 32.159 32.500 -0.837 0.000 0.735 39 K HN 0.524 nan 8.250 nan 0.000 0.451 40 M N 2.037 121.516 119.600 -0.201 0.000 3.003 40 M HA 0.132 4.611 4.480 -0.001 0.000 0.221 40 M C -1.846 174.404 176.300 -0.083 0.000 1.126 40 M CA -1.384 53.872 55.300 -0.073 0.000 0.778 40 M CB 1.383 33.957 32.600 -0.044 0.000 1.380 40 M HN -0.200 nan 8.290 nan 0.000 0.508 41 P HA -0.118 nan 4.420 nan 0.000 0.222 41 P C 0.389 177.669 177.300 -0.033 0.000 1.147 41 P CA 1.297 64.354 63.100 -0.072 0.000 0.790 41 P CB 0.146 31.805 31.700 -0.068 0.000 0.780 42 K N -0.923 119.473 120.400 -0.006 0.000 2.358 42 K HA 0.211 4.531 4.320 -0.001 0.000 0.197 42 K C 2.127 178.756 176.600 0.048 0.000 1.025 42 K CA 0.270 56.563 56.287 0.010 0.000 1.104 42 K CB -0.248 32.254 32.500 0.003 0.000 0.855 42 K HN 0.021 nan 8.250 nan 0.000 0.531 43 G N 1.691 110.550 108.800 0.097 0.000 2.476 43 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 43 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 43 G C 1.580 176.621 174.900 0.235 0.000 1.164 43 G CA 1.158 46.414 45.100 0.260 0.000 0.768 43 G HN 0.342 nan 8.290 nan 0.000 0.560 44 A N 0.488 123.413 122.820 0.175 0.000 1.898 44 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 44 A C 2.334 179.957 177.584 0.064 0.000 1.181 44 A CA 1.918 54.050 52.037 0.158 0.000 0.620 44 A CB -0.430 18.638 19.000 0.114 0.000 0.819 44 A HN 0.351 nan 8.150 nan 0.000 0.442 45 R N -0.373 120.142 120.500 0.025 0.000 2.091 45 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 45 R C 2.212 178.488 176.300 -0.040 0.000 1.136 45 R CA 1.808 57.901 56.100 -0.012 0.000 0.959 45 R CB -0.833 29.456 30.300 -0.018 0.000 0.856 45 R HN 0.443 nan 8.270 nan 0.000 0.437 46 G N 1.140 109.910 108.800 -0.050 0.000 2.440 46 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 46 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 46 G C 1.351 176.148 174.900 -0.171 0.000 1.154 46 G CA 0.651 45.686 45.100 -0.108 0.000 0.767 46 G HN 0.285 nan 8.290 nan 0.000 0.552 47 L N 0.065 121.176 121.223 -0.187 0.000 2.012 47 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 47 L C 2.739 179.578 176.870 -0.052 0.000 1.073 47 L CA 1.885 56.628 54.840 -0.161 0.000 0.748 47 L CB -0.747 41.280 42.059 -0.053 0.000 0.891 47 L HN 0.273 nan 8.230 nan 0.000 0.431 48 L N 0.652 121.859 121.223 -0.027 0.000 1.990 48 L HA -0.276 4.063 4.340 -0.001 0.000 0.213 48 L C 2.647 179.471 176.870 -0.077 0.000 1.072 48 L CA 2.029 56.846 54.840 -0.038 0.000 0.755 48 L CB -0.514 41.519 42.059 -0.042 0.000 0.889 48 L HN 0.178 nan 8.230 nan 0.000 0.432 49 K N -1.035 119.310 120.400 -0.092 0.000 2.063 49 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 49 K C 2.183 178.698 176.600 -0.142 0.000 1.048 49 K CA 1.970 58.192 56.287 -0.109 0.000 0.928 49 K CB -0.247 32.189 32.500 -0.107 0.000 0.713 49 K HN 0.519 nan 8.250 nan 0.000 0.442 50 Q N 0.720 120.412 119.800 -0.179 0.000 2.119 50 Q HA -0.158 4.182 4.340 -0.001 0.000 0.201 50 Q C 2.073 177.982 176.000 -0.152 0.000 0.972 50 Q CA 1.006 56.659 55.803 -0.250 0.000 0.847 50 Q CB 0.002 28.508 28.738 -0.387 0.000 0.903 50 Q HN 0.191 nan 8.270 nan 0.000 0.433 51 L N 1.114 122.298 121.223 -0.065 0.000 2.056 51 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 51 L C 2.164 179.042 176.870 0.013 0.000 1.078 51 L CA 2.196 57.060 54.840 0.039 0.000 0.749 51 L CB -0.551 41.548 42.059 0.067 0.000 0.901 51 L HN 0.283 nan 8.230 nan 0.000 0.433 52 E N -0.001 120.151 120.200 -0.081 0.000 2.058 52 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 52 E C 2.086 178.698 176.600 0.020 0.000 0.997 52 E CA 2.147 58.507 56.400 -0.067 0.000 0.801 52 E CB -0.425 29.223 29.700 -0.088 0.000 0.746 52 E HN 0.597 nan 8.360 nan 0.000 0.450 53 I N -0.101 120.442 120.570 -0.045 0.000 2.252 53 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 53 I C 2.381 178.519 176.117 0.035 0.000 1.102 53 I CA 1.033 62.289 61.300 -0.072 0.000 1.385 53 I CB -0.214 37.634 38.000 -0.253 0.000 1.064 53 I HN 0.059 nan 8.210 nan 0.000 0.414 54 S N -0.386 115.370 115.700 0.095 0.000 2.383 54 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 54 S C 1.961 176.722 174.600 0.268 0.000 1.030 54 S CA 1.485 59.836 58.200 0.252 0.000 1.002 54 S CB -0.376 62.979 63.200 0.258 0.000 0.829 54 S HN 0.411 nan 8.310 nan 0.000 0.467 55 Y N 1.087 121.426 120.300 0.065 0.000 2.200 55 Y HA -0.144 4.405 4.550 -0.001 0.000 0.290 55 Y C 2.515 178.445 175.900 0.050 0.000 1.137 55 Y CA 1.300 59.439 58.100 0.065 0.000 1.163 55 Y CB -0.076 38.424 38.460 0.067 0.000 0.988 55 Y HN 0.114 nan 8.280 nan 0.000 0.518 56 K N 0.478 120.994 120.400 0.193 0.000 2.097 56 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 56 K C 1.091 177.743 176.600 0.087 0.000 1.049 56 K CA 2.067 58.419 56.287 0.109 0.000 0.933 56 K CB -0.110 32.434 32.500 0.073 0.000 0.717 56 K HN 0.150 nan 8.250 nan 0.000 0.442 57 D N 0.266 120.732 120.400 0.111 0.000 2.333 57 D HA 0.003 4.642 4.640 -0.001 0.000 0.208 57 D C -0.292 176.044 176.300 0.061 0.000 0.984 57 D CA 0.401 54.463 54.000 0.103 0.000 0.873 57 D CB 0.262 41.177 40.800 0.191 0.000 0.935 57 D HN 0.191 nan 8.370 nan 0.000 0.521 58 K N 0.418 120.845 120.400 0.046 0.000 3.096 58 K HA -0.235 4.084 4.320 -0.001 0.000 0.266 58 K C -0.036 176.567 176.600 0.005 0.000 1.043 58 K CA 0.643 56.928 56.287 -0.003 0.000 0.758 58 K CB -1.686 30.805 32.500 -0.015 0.000 1.260 58 K HN 0.386 nan 8.250 nan 0.000 0.481 59 K N -1.756 118.663 120.400 0.031 0.000 2.587 59 K HA 0.314 4.633 4.320 -0.001 0.000 0.276 59 K C -0.718 175.892 176.600 0.017 0.000 0.956 59 K CA -0.873 55.415 56.287 0.002 0.000 0.857 59 K CB 1.937 34.403 32.500 -0.056 0.000 1.431 59 K HN -0.064 nan 8.250 nan 0.000 0.420 60 T N 0.456 115.016 114.554 0.010 0.000 2.926 60 T HA 0.074 4.424 4.350 -0.001 0.000 0.307 60 T C 0.110 174.728 174.700 -0.136 0.000 1.059 60 T CA 0.085 62.215 62.100 0.050 0.000 1.122 60 T CB 0.073 69.033 68.868 0.154 0.000 0.972 60 T HN 0.616 nan 8.240 nan 0.000 0.545 61 H N 3.055 122.035 119.070 -0.151 0.000 2.486 61 H HA 0.178 4.733 4.556 -0.001 0.000 0.284 61 H C -0.632 174.514 175.328 -0.303 0.000 1.103 61 H CA -0.331 55.577 56.048 -0.234 0.000 1.089 61 H CB 0.207 29.784 29.762 -0.307 0.000 1.603 61 H HN 0.578 nan 8.280 nan 0.000 0.557 62 W N 2.664 124.045 121.300 0.135 0.000 2.512 62 W HA 0.302 4.961 4.660 -0.001 0.000 0.335 62 W C 0.254 176.843 176.519 0.117 0.000 1.088 62 W CA -0.848 56.579 57.345 0.136 0.000 1.236 62 W CB 1.211 30.747 29.460 0.126 0.000 1.307 62 W HN -0.003 nan 8.180 nan 0.000 0.567 63 K N 0.659 121.311 120.400 0.420 0.000 2.280 63 K HA 0.459 4.778 4.320 -0.001 0.000 0.234 63 K C -0.290 176.489 176.600 0.297 0.000 1.028 63 K CA -1.122 55.348 56.287 0.304 0.000 0.882 63 K CB 0.889 33.545 32.500 0.260 0.000 1.194 63 K HN 0.379 nan 8.250 nan 0.000 0.458 64 H N -0.022 119.151 119.070 0.172 0.000 3.094 64 H HA -0.012 4.544 4.556 -0.001 0.000 0.320 64 H C 0.360 175.799 175.328 0.185 0.000 1.000 64 H CA 0.947 57.084 56.048 0.147 0.000 1.413 64 H CB 0.678 30.494 29.762 0.090 0.000 1.405 64 H HN 0.764 nan 8.280 nan 0.000 0.586 65 G N 1.970 110.947 108.800 0.295 0.000 2.448 65 G HA2 0.364 4.323 3.960 -0.001 0.000 0.285 65 G HA3 0.364 4.323 3.960 -0.001 0.000 0.285 65 G C 0.343 175.390 174.900 0.246 0.000 1.176 65 G CA -0.146 45.189 45.100 0.391 0.000 0.852 65 G HN 0.678 nan 8.290 nan 0.000 0.530 66 G N -0.558 108.379 108.800 0.228 0.000 2.594 66 G HA2 0.407 4.367 3.960 -0.001 0.000 0.243 66 G HA3 0.407 4.367 3.960 -0.001 0.000 0.243 66 G C 0.083 175.052 174.900 0.115 0.000 1.229 66 G CA -0.648 44.502 45.100 0.082 0.000 0.843 66 G HN 0.606 nan 8.290 nan 0.000 0.578 67 I N 0.380 120.971 120.570 0.035 0.000 2.396 67 I HA 0.351 4.521 4.170 -0.001 0.000 0.292 67 I C -0.144 175.943 176.117 -0.048 0.000 0.999 67 I CA -0.272 61.027 61.300 -0.002 0.000 1.310 67 I CB 1.461 39.462 38.000 0.003 0.000 1.404 67 I HN 0.106 nan 8.210 nan 0.000 0.496 68 V N 5.637 125.491 119.914 -0.101 0.000 2.971 68 V HA 0.708 4.827 4.120 -0.001 0.000 0.309 68 V C -0.656 175.368 176.094 -0.117 0.000 1.130 68 V CA -0.069 62.138 62.300 -0.154 0.000 0.964 68 V CB 2.612 34.208 31.823 -0.377 0.000 1.029 68 V HN 0.979 nan 8.190 nan 0.000 0.427 69 S N 3.209 118.853 115.700 -0.093 0.000 2.636 69 S HA 0.758 5.227 4.470 -0.001 0.000 0.268 69 S C -0.800 173.746 174.600 -0.090 0.000 1.159 69 S CA -0.240 57.914 58.200 -0.076 0.000 0.815 69 S CB 1.277 64.444 63.200 -0.055 0.000 1.130 69 S HN 1.770 nan 8.310 nan 0.000 0.471 70 V N -0.536 119.295 119.914 -0.139 0.000 2.863 70 V HA 0.776 4.895 4.120 -0.001 0.000 0.307 70 V C 0.230 176.176 176.094 -0.246 0.000 1.061 70 V CA -0.933 61.232 62.300 -0.226 0.000 1.024 70 V CB 0.980 32.512 31.823 -0.485 0.000 1.049 70 V HN 0.840 nan 8.190 nan 0.000 0.471 71 V N 4.005 123.798 119.914 -0.201 0.000 2.493 71 V HA 0.496 4.615 4.120 -0.001 0.000 0.292 71 V C 1.573 177.499 176.094 -0.281 0.000 1.016 71 V CA 1.471 63.671 62.300 -0.167 0.000 1.097 71 V CB -0.486 31.282 31.823 -0.091 0.000 0.947 71 V HN 1.687 nan 8.190 nan 0.000 0.479 72 G N 3.820 112.498 108.800 -0.202 0.000 2.238 72 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 72 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 72 G C -0.217 174.667 174.900 -0.027 0.000 0.996 72 G CA -0.295 44.698 45.100 -0.178 0.000 0.632 72 G HN 0.525 nan 8.290 nan 0.000 0.503 73 Y N -0.163 120.028 120.300 -0.180 0.000 2.549 73 Y HA 0.677 5.227 4.550 -0.001 0.000 0.339 73 Y C 1.243 177.065 175.900 -0.130 0.000 1.053 73 Y CA -1.008 56.986 58.100 -0.177 0.000 1.105 73 Y CB 1.832 40.131 38.460 -0.269 0.000 1.258 73 Y HN 0.157 nan 8.280 nan 0.000 0.478 74 G N -0.543 108.289 108.800 0.054 0.000 3.192 74 G HA2 0.451 4.411 3.960 -0.001 0.000 0.239 74 G HA3 0.451 4.411 3.960 -0.001 0.000 0.239 74 G C 0.158 175.035 174.900 -0.037 0.000 1.084 74 G CA 0.283 45.375 45.100 -0.013 0.000 0.784 74 G HN 0.894 nan 8.290 nan 0.000 0.540 75 G N -2.744 106.029 108.800 -0.045 0.000 2.690 75 G HA2 0.573 4.532 3.960 -0.001 0.000 0.291 75 G HA3 0.573 4.532 3.960 -0.001 0.000 0.291 75 G C 0.457 175.315 174.900 -0.069 0.000 1.403 75 G CA -0.114 44.943 45.100 -0.072 0.000 0.864 75 G HN 1.168 nan 8.290 nan 0.000 0.480 76 G N -1.855 106.904 108.800 -0.068 0.000 2.316 76 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.203 76 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.203 76 G C -0.046 174.823 174.900 -0.052 0.000 0.999 76 G CA 0.423 45.485 45.100 -0.063 0.000 0.649 76 G HN 1.578 nan 8.290 nan 0.000 0.489 77 V N 3.249 123.135 119.914 -0.047 0.000 2.444 77 V HA 0.589 4.708 4.120 -0.001 0.000 0.294 77 V C 0.044 176.104 176.094 -0.057 0.000 1.022 77 V CA -0.891 61.383 62.300 -0.043 0.000 0.850 77 V CB 1.745 33.541 31.823 -0.045 0.000 0.992 77 V HN 0.300 nan 8.190 nan 0.000 0.426 78 I N 4.078 124.621 120.570 -0.046 0.000 2.312 78 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 78 I C 1.048 177.132 176.117 -0.056 0.000 1.008 78 I CA 0.034 61.306 61.300 -0.047 0.000 1.226 78 I CB 1.255 39.232 38.000 -0.037 0.000 1.371 78 I HN 0.713 nan 8.210 nan 0.000 0.468 79 G N 5.818 114.552 108.800 -0.109 0.000 2.365 79 G HA2 0.334 4.293 3.960 -0.001 0.000 0.249 79 G HA3 0.334 4.293 3.960 -0.001 0.000 0.249 79 G C -0.168 174.766 174.900 0.058 0.000 1.288 79 G CA -0.179 44.824 45.100 -0.161 0.000 0.887 79 G HN 0.586 nan 8.290 nan 0.000 0.524 80 R N 1.252 121.818 120.500 0.109 0.000 2.574 80 R HA 0.513 4.852 4.340 -0.001 0.000 0.288 80 R C -1.937 174.330 176.300 -0.055 0.000 1.004 80 R CA -1.003 55.107 56.100 0.017 0.000 0.895 80 R CB 0.941 31.113 30.300 -0.213 0.000 1.191 80 R HN 0.531 nan 8.270 nan 0.000 0.444 81 Y N 1.225 121.749 120.300 0.373 0.000 2.376 81 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 81 Y C 0.313 176.560 175.900 0.579 0.000 0.965 81 Y CA -0.573 57.793 58.100 0.443 0.000 1.078 81 Y CB 2.499 41.146 38.460 0.312 0.000 1.193 81 Y HN 0.586 nan 8.280 nan 0.000 0.452 82 S N 1.201 117.289 115.700 0.646 0.000 2.565 82 S HA 0.042 4.511 4.470 -0.001 0.000 0.276 82 S C 0.689 175.406 174.600 0.194 0.000 1.326 82 S CA -0.636 57.721 58.200 0.262 0.000 1.045 82 S CB 0.374 63.541 63.200 -0.055 0.000 0.918 82 S HN 0.780 nan 8.310 nan 0.000 0.505 83 D N 3.566 124.033 120.400 0.112 0.000 2.336 83 D HA 0.013 4.653 4.640 -0.001 0.000 0.229 83 D C 0.789 177.136 176.300 0.079 0.000 1.061 83 D CA 0.474 54.545 54.000 0.118 0.000 0.875 83 D CB -0.227 40.643 40.800 0.116 0.000 0.904 83 D HN 0.493 nan 8.370 nan 0.000 0.525 84 L N -0.207 121.022 121.223 0.009 0.000 2.910 84 L HA 0.409 4.749 4.340 -0.001 0.000 0.252 84 L C 1.971 178.821 176.870 -0.033 0.000 1.195 84 L CA -0.164 54.648 54.840 -0.046 0.000 1.003 84 L CB 0.718 42.673 42.059 -0.172 0.000 1.328 84 L HN 0.163 nan 8.230 nan 0.000 0.540 85 G N 0.394 109.209 108.800 0.025 0.000 2.509 85 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 85 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 85 G C 1.290 176.204 174.900 0.024 0.000 1.124 85 G CA 0.547 45.674 45.100 0.044 0.000 0.776 85 G HN 0.617 nan 8.290 nan 0.000 0.547 86 E N -0.426 119.784 120.200 0.017 0.000 2.140 86 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 86 E C 2.153 178.747 176.600 -0.010 0.000 0.973 86 E CA 0.280 56.684 56.400 0.008 0.000 0.829 86 E CB -0.293 29.414 29.700 0.013 0.000 0.781 86 E HN 0.371 nan 8.360 nan 0.000 0.466 87 Q N 0.461 120.247 119.800 -0.024 0.000 2.083 87 Q HA 0.047 4.386 4.340 -0.001 0.000 0.198 87 Q C 0.577 176.547 176.000 -0.050 0.000 0.969 87 Q CA 0.876 56.654 55.803 -0.041 0.000 0.838 87 Q CB 0.363 29.064 28.738 -0.063 0.000 0.900 87 Q HN 0.303 nan 8.270 nan 0.000 0.436 88 I N 0.760 121.296 120.570 -0.057 0.000 2.668 88 I HA 0.165 4.335 4.170 -0.001 0.000 0.276 88 I C -2.122 173.972 176.117 -0.039 0.000 1.139 88 I CA -1.526 59.735 61.300 -0.065 0.000 1.133 88 I CB 1.636 39.568 38.000 -0.114 0.000 1.327 88 I HN -0.088 nan 8.210 nan 0.000 0.520 89 P HA -0.160 nan 4.420 nan 0.000 0.223 89 P C 1.324 178.627 177.300 0.004 0.000 1.151 89 P CA 0.989 64.086 63.100 -0.005 0.000 0.787 89 P CB 0.129 31.824 31.700 -0.007 0.000 0.788 90 E N 0.323 120.526 120.200 0.004 0.000 2.418 90 E HA -0.072 4.277 4.350 -0.001 0.000 0.197 90 E C 1.186 177.834 176.600 0.079 0.000 1.026 90 E CA 1.218 57.640 56.400 0.036 0.000 0.862 90 E CB -0.669 29.047 29.700 0.028 0.000 0.799 90 E HN 0.275 nan 8.360 nan 0.000 0.518 91 V N -2.368 117.561 119.914 0.024 0.000 3.176 91 V HA 0.217 4.337 4.120 -0.001 0.000 0.332 91 V C 1.720 177.932 176.094 0.196 0.000 1.414 91 V CA 0.030 62.360 62.300 0.050 0.000 1.133 91 V CB 0.230 31.898 31.823 -0.258 0.000 1.088 91 V HN 0.012 nan 8.190 nan 0.000 0.473 92 E N 1.230 121.520 120.200 0.151 0.000 2.097 92 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 92 E C 0.294 177.141 176.600 0.413 0.000 1.000 92 E CA 1.369 57.907 56.400 0.230 0.000 0.804 92 E CB -0.059 29.712 29.700 0.118 0.000 0.740 92 E HN 0.883 nan 8.360 nan 0.000 0.454 93 H N -2.043 117.090 119.070 0.104 0.000 2.469 93 H HA 0.325 4.881 4.556 -0.001 0.000 0.342 93 H C -1.316 173.949 175.328 -0.104 0.000 1.115 93 H CA -0.826 55.081 56.048 -0.234 0.000 1.204 93 H CB 1.244 30.762 29.762 -0.407 0.000 1.492 93 H HN 0.015 nan 8.280 nan 0.000 0.499 94 F N 3.716 123.443 119.950 -0.372 0.000 2.946 94 F HA 0.135 4.661 4.527 -0.001 0.000 0.375 94 F C -0.752 174.898 175.800 -0.249 0.000 1.320 94 F CA -0.583 57.300 58.000 -0.196 0.000 1.181 94 F CB -0.066 38.960 39.000 0.042 0.000 2.051 94 F HN 0.610 nan 8.300 nan 0.000 0.622 95 H N 0.555 119.559 119.070 -0.110 0.000 2.547 95 H HA 0.383 4.939 4.556 -0.001 0.000 0.362 95 H C 0.188 175.472 175.328 -0.075 0.000 1.181 95 H CA -0.297 55.679 56.048 -0.119 0.000 1.376 95 H CB 1.136 30.843 29.762 -0.091 0.000 1.488 95 H HN 0.143 nan 8.280 nan 0.000 0.583 96 T N 2.924 117.511 114.554 0.056 0.000 2.829 96 T HA 0.386 4.736 4.350 -0.001 0.000 0.282 96 T C 0.527 175.233 174.700 0.010 0.000 0.990 96 T CA -0.583 61.520 62.100 0.005 0.000 1.028 96 T CB 0.369 69.210 68.868 -0.046 0.000 0.951 96 T HN 0.302 nan 8.240 nan 0.000 0.460 97 M N 3.475 123.060 119.600 -0.025 0.000 2.227 97 M HA 0.440 4.919 4.480 -0.001 0.000 0.335 97 M C -0.021 176.165 176.300 -0.190 0.000 1.053 97 M CA -0.592 54.671 55.300 -0.062 0.000 0.973 97 M CB 1.827 34.432 32.600 0.009 0.000 1.623 97 M HN 0.267 nan 8.290 nan 0.000 0.434 98 R N 3.199 123.607 120.500 -0.152 0.000 2.221 98 R HA 0.536 4.876 4.340 -0.001 0.000 0.327 98 R C -0.884 175.305 176.300 -0.185 0.000 1.033 98 R CA -0.452 55.544 56.100 -0.173 0.000 0.887 98 R CB 0.979 31.218 30.300 -0.101 0.000 1.057 98 R HN 0.525 nan 8.270 nan 0.000 0.455 99 I N 2.708 123.114 120.570 -0.273 0.000 2.355 99 I HA 0.133 4.303 4.170 -0.001 0.000 0.288 99 I C 0.312 176.411 176.117 -0.030 0.000 0.999 99 I CA -1.026 60.142 61.300 -0.219 0.000 1.163 99 I CB 1.079 38.733 38.000 -0.576 0.000 1.316 99 I HN 0.623 nan 8.210 nan 0.000 0.454 100 N N 5.793 124.537 118.700 0.074 0.000 2.359 100 N HA -0.041 4.698 4.740 -0.001 0.000 0.261 100 N C 0.316 175.950 175.510 0.206 0.000 1.267 100 N CA -0.138 52.970 53.050 0.097 0.000 0.864 100 N CB 0.699 39.228 38.487 0.072 0.000 1.063 100 N HN 0.517 nan 8.380 nan 0.000 0.474 101 Q N 4.041 123.926 119.800 0.142 0.000 2.260 101 Q HA 0.445 4.785 4.340 -0.001 0.000 0.238 101 Q C -2.718 173.285 176.000 0.004 0.000 0.948 101 Q CA -1.737 54.172 55.803 0.177 0.000 0.895 101 Q CB 0.459 29.262 28.738 0.108 0.000 1.218 101 Q HN 0.336 nan 8.270 nan 0.000 0.470 102 P HA 0.117 nan 4.420 nan 0.000 0.274 102 P C -0.681 176.484 177.300 -0.225 0.000 1.231 102 P CA -0.216 62.793 63.100 -0.153 0.000 0.790 102 P CB 0.542 32.106 31.700 -0.227 0.000 0.951 103 S N 1.172 116.781 115.700 -0.153 0.000 2.558 103 S HA 0.273 4.742 4.470 -0.001 0.000 0.293 103 S C 1.559 176.058 174.600 -0.169 0.000 1.292 103 S CA 1.025 59.105 58.200 -0.200 0.000 1.063 103 S CB -0.729 62.424 63.200 -0.079 0.000 0.831 103 S HN 0.943 nan 8.310 nan 0.000 0.499 104 G N 2.731 111.276 108.800 -0.424 0.000 2.180 104 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.263 104 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.263 104 G C 0.294 175.081 174.900 -0.187 0.000 0.989 104 G CA 0.142 45.088 45.100 -0.257 0.000 0.692 104 G HN 0.890 nan 8.290 nan 0.000 0.526 105 W N -2.845 118.369 121.300 -0.143 0.000 5.121 105 W HA -0.178 4.481 4.660 -0.001 0.000 0.372 105 W C 0.169 176.554 176.519 -0.223 0.000 1.394 105 W CA 0.280 57.509 57.345 -0.193 0.000 0.885 105 W CB -2.614 26.759 29.460 -0.146 0.000 2.520 105 W HN 0.395 nan 8.180 nan 0.000 1.455 106 F N 0.605 120.508 119.950 -0.077 0.000 2.411 106 F HA 0.520 5.047 4.527 -0.001 0.000 0.350 106 F C 0.654 176.354 175.800 -0.167 0.000 1.114 106 F CA -0.142 57.854 58.000 -0.007 0.000 1.135 106 F CB 0.624 39.606 39.000 -0.030 0.000 1.120 106 F HN -0.245 nan 8.300 nan 0.000 0.495 107 Y N 0.199 120.697 120.300 0.330 0.000 2.576 107 Y HA 0.512 5.062 4.550 -0.001 0.000 0.346 107 Y C -0.091 175.939 175.900 0.217 0.000 1.018 107 Y CA -1.092 57.179 58.100 0.286 0.000 1.050 107 Y CB 2.164 40.795 38.460 0.285 0.000 1.280 107 Y HN 0.509 nan 8.280 nan 0.000 0.474 108 S N -1.757 114.165 115.700 0.370 0.000 2.664 108 S HA 0.291 4.761 4.470 -0.001 0.000 0.304 108 S C 0.770 175.512 174.600 0.236 0.000 1.099 108 S CA -0.051 58.295 58.200 0.244 0.000 1.003 108 S CB 1.380 64.685 63.200 0.174 0.000 1.092 108 S HN 0.804 nan 8.310 nan 0.000 0.525 109 T N -1.011 113.634 114.554 0.152 0.000 2.915 109 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 109 T C 1.530 176.300 174.700 0.116 0.000 1.071 109 T CA 1.301 63.464 62.100 0.106 0.000 1.132 109 T CB -0.508 68.398 68.868 0.063 0.000 0.878 109 T HN 0.718 nan 8.240 nan 0.000 0.479 110 K N 1.664 122.143 120.400 0.131 0.000 2.026 110 K HA 0.064 4.383 4.320 -0.001 0.000 0.208 110 K C 2.607 179.326 176.600 0.197 0.000 1.048 110 K CA 1.161 57.529 56.287 0.135 0.000 0.929 110 K CB -0.706 31.864 32.500 0.116 0.000 0.713 110 K HN 0.367 nan 8.250 nan 0.000 0.439 111 A N 1.383 124.367 122.820 0.274 0.000 1.865 111 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 111 A C 2.175 179.984 177.584 0.374 0.000 1.191 111 A CA 1.711 54.015 52.037 0.445 0.000 0.623 111 A CB -0.855 18.506 19.000 0.602 0.000 0.826 111 A HN 0.347 nan 8.150 nan 0.000 0.444 112 L N -1.135 120.241 121.223 0.255 0.000 2.042 112 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 112 L C 2.857 179.769 176.870 0.070 0.000 1.076 112 L CA 1.645 56.529 54.840 0.072 0.000 0.749 112 L CB -0.490 41.525 42.059 -0.073 0.000 0.893 112 L HN 0.354 nan 8.230 nan 0.000 0.432 113 R N -0.220 120.330 120.500 0.084 0.000 2.127 113 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 113 R C 2.336 178.698 176.300 0.103 0.000 1.134 113 R CA 1.241 57.384 56.100 0.073 0.000 0.975 113 R CB -0.689 29.650 30.300 0.064 0.000 0.865 113 R HN 0.486 nan 8.270 nan 0.000 0.447 114 G N 0.974 109.864 108.800 0.150 0.000 2.404 114 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 114 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 114 G C 1.427 176.440 174.900 0.189 0.000 1.174 114 G CA 0.331 45.540 45.100 0.180 0.000 0.780 114 G HN 0.124 nan 8.290 nan 0.000 0.537 115 L N 0.175 121.495 121.223 0.161 0.000 2.012 115 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 115 L C 3.060 180.062 176.870 0.221 0.000 1.073 115 L CA 1.066 56.029 54.840 0.204 0.000 0.748 115 L CB -0.611 41.484 42.059 0.060 0.000 0.891 115 L HN 0.262 nan 8.230 nan 0.000 0.431 116 C N -0.312 119.074 119.300 0.144 0.000 2.440 116 C HA -0.139 4.320 4.460 -0.001 0.000 0.278 116 C C 2.400 177.438 174.990 0.080 0.000 1.295 116 C CA 0.469 59.550 59.018 0.105 0.000 1.738 116 C CB -0.832 26.941 27.740 0.055 0.000 1.987 116 C HN 0.549 nan 8.230 nan 0.000 0.492 117 D N 0.684 121.133 120.400 0.082 0.000 2.144 117 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 117 D C 2.175 178.514 176.300 0.065 0.000 0.978 117 D CA 0.971 55.001 54.000 0.050 0.000 0.833 117 D CB -0.393 40.442 40.800 0.059 0.000 0.961 117 D HN 0.293 nan 8.370 nan 0.000 0.470 118 V N 0.139 120.150 119.914 0.161 0.000 2.379 118 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 118 V C 2.111 178.355 176.094 0.251 0.000 1.044 118 V CA 1.087 63.546 62.300 0.265 0.000 1.036 118 V CB -0.414 31.640 31.823 0.386 0.000 0.664 118 V HN 0.395 nan 8.190 nan 0.000 0.453 119 W N 0.925 122.118 121.300 -0.178 0.000 2.436 119 W HA -0.133 4.526 4.660 -0.001 0.000 0.284 119 W C 2.387 178.759 176.519 -0.246 0.000 1.225 119 W CA 1.485 58.575 57.345 -0.423 0.000 1.271 119 W CB 0.241 29.147 29.460 -0.924 0.000 1.114 119 W HN 0.390 nan 8.180 nan 0.000 0.559 120 E N 1.024 121.135 120.200 -0.148 0.000 2.085 120 E HA -0.320 4.030 4.350 -0.001 0.000 0.194 120 E C 2.197 178.592 176.600 -0.341 0.000 0.994 120 E CA 1.748 58.004 56.400 -0.240 0.000 0.801 120 E CB -0.287 29.331 29.700 -0.136 0.000 0.743 120 E HN 0.148 nan 8.360 nan 0.000 0.453 121 K N -0.663 119.531 120.400 -0.343 0.000 2.026 121 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 121 K C 1.203 177.332 176.600 -0.785 0.000 1.048 121 K CA 1.787 57.713 56.287 -0.602 0.000 0.929 121 K CB -0.110 31.953 32.500 -0.729 0.000 0.713 121 K HN 0.233 nan 8.250 nan 0.000 0.439 122 W N -0.317 120.762 121.300 -0.368 0.000 3.008 122 W HA 0.324 4.983 4.660 -0.001 0.000 0.355 122 W C 0.703 176.862 176.519 -0.600 0.000 1.095 122 W CA -0.488 56.586 57.345 -0.452 0.000 1.738 122 W CB 0.930 30.296 29.460 -0.157 0.000 1.091 122 W HN 0.131 nan 8.180 nan 0.000 0.574 123 G N -0.353 107.931 108.800 -0.861 0.000 2.975 123 G HA2 0.295 4.255 3.960 -0.001 0.000 0.291 123 G HA3 0.295 4.255 3.960 -0.001 0.000 0.291 123 G C 0.565 174.808 174.900 -1.096 0.000 1.334 123 G CA 0.137 44.362 45.100 -1.458 0.000 0.843 123 G HN -0.137 nan 8.290 nan 0.000 0.548 124 S N -1.820 113.341 115.700 -0.898 0.000 2.453 124 S HA 0.310 4.779 4.470 -0.001 0.000 0.231 124 S C 1.856 176.308 174.600 -0.246 0.000 1.005 124 S CA 1.323 59.340 58.200 -0.306 0.000 0.949 124 S CB 0.069 63.295 63.200 0.044 0.000 0.774 124 S HN 2.534 nan 8.310 nan 0.000 0.510 125 G N 0.038 108.583 108.800 -0.425 0.000 2.179 125 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.220 125 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.220 125 G C -0.286 174.776 174.900 0.271 0.000 0.990 125 G CA 0.049 45.107 45.100 -0.070 0.000 0.646 125 G HN 0.428 nan 8.290 nan 0.000 0.517 126 L N 1.920 123.399 121.223 0.427 0.000 2.322 126 L HA 0.868 5.207 4.340 -0.001 0.000 0.279 126 L C 0.818 177.918 176.870 0.384 0.000 1.036 126 L CA 0.071 55.132 54.840 0.368 0.000 0.807 126 L CB 1.560 43.827 42.059 0.346 0.000 1.226 126 L HN 0.603 nan 8.230 nan 0.000 0.433 127 T N -0.672 114.021 114.554 0.233 0.000 2.843 127 T HA 0.602 4.952 4.350 -0.001 0.000 0.302 127 T C -0.853 173.907 174.700 0.100 0.000 1.232 127 T CA -1.005 61.169 62.100 0.123 0.000 1.009 127 T CB 1.688 70.679 68.868 0.206 0.000 1.254 127 T HN 0.342 nan 8.240 nan 0.000 0.504 128 N N 0.644 119.320 118.700 -0.041 0.000 2.407 128 N HA 0.480 5.219 4.740 -0.001 0.000 0.277 128 N C -1.803 173.542 175.510 -0.275 0.000 0.995 128 N CA -0.480 52.539 53.050 -0.051 0.000 0.903 128 N CB 1.375 39.836 38.487 -0.045 0.000 1.218 128 N HN 0.585 nan 8.380 nan 0.000 0.487 129 F N 2.689 122.482 119.950 -0.261 0.000 2.359 129 F HA 0.336 4.863 4.527 -0.001 0.000 0.370 129 F C 0.679 176.304 175.800 -0.293 0.000 1.077 129 F CA -0.416 57.214 58.000 -0.617 0.000 1.136 129 F CB 0.555 39.218 39.000 -0.561 0.000 1.387 129 F HN 0.298 nan 8.300 nan 0.000 0.468 130 H N 0.336 119.367 119.070 -0.065 0.000 2.908 130 H HA 0.486 5.042 4.556 -0.001 0.000 0.350 130 H C 0.199 175.485 175.328 -0.070 0.000 1.217 130 H CA -1.059 54.927 56.048 -0.104 0.000 1.168 130 H CB 1.764 31.480 29.762 -0.075 0.000 1.891 130 H HN 0.578 nan 8.280 nan 0.000 0.566 131 G N -0.155 108.695 108.800 0.083 0.000 2.594 131 G HA2 0.032 3.991 3.960 -0.001 0.000 0.243 131 G HA3 0.032 3.991 3.960 -0.001 0.000 0.243 131 G C 0.857 175.805 174.900 0.081 0.000 1.229 131 G CA -0.116 45.013 45.100 0.049 0.000 0.843 131 G HN 0.522 nan 8.290 nan 0.000 0.578 132 S N -0.000 115.728 115.700 0.048 0.000 2.370 132 S HA -0.158 4.312 4.470 -0.001 0.000 0.226 132 S C 2.701 177.354 174.600 0.088 0.000 1.033 132 S CA 1.998 60.228 58.200 0.050 0.000 1.011 132 S CB -0.271 62.944 63.200 0.025 0.000 0.852 132 S HN 0.730 nan 8.310 nan 0.000 0.457 133 T N -0.313 114.288 114.554 0.078 0.000 2.746 133 T HA 0.115 4.465 4.350 -0.001 0.000 0.267 133 T C 1.596 176.396 174.700 0.166 0.000 1.039 133 T CA 1.428 63.580 62.100 0.086 0.000 1.142 133 T CB -0.282 68.609 68.868 0.038 0.000 0.866 133 T HN 0.590 nan 8.240 nan 0.000 0.444 134 G N 0.247 109.179 108.800 0.220 0.000 3.578 134 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.220 134 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.220 134 G C -0.464 174.664 174.900 0.380 0.000 0.933 134 G CA -0.509 44.854 45.100 0.439 0.000 0.847 134 G HN 0.361 nan 8.290 nan 0.000 0.612 135 D N 1.103 121.618 120.400 0.192 0.000 2.399 135 D HA 0.268 4.908 4.640 -0.001 0.000 0.241 135 D C 0.856 177.241 176.300 0.142 0.000 1.133 135 D CA 0.196 54.268 54.000 0.120 0.000 0.890 135 D CB 1.499 42.300 40.800 0.003 0.000 1.201 135 D HN 0.224 nan 8.370 nan 0.000 0.432 136 I N 1.988 122.590 120.570 0.054 0.000 2.710 136 I HA -0.104 4.065 4.170 -0.001 0.000 0.286 136 I C 0.452 176.342 176.117 -0.378 0.000 1.181 136 I CA 0.241 61.343 61.300 -0.331 0.000 1.430 136 I CB 0.324 38.000 38.000 -0.540 0.000 1.367 136 I HN 0.069 nan 8.210 nan 0.000 0.577 137 I N 7.145 127.483 120.570 -0.387 0.000 2.312 137 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 137 I C -0.092 175.868 176.117 -0.262 0.000 1.008 137 I CA -0.225 60.910 61.300 -0.276 0.000 1.226 137 I CB 0.181 38.091 38.000 -0.150 0.000 1.371 137 I HN 0.399 nan 8.210 nan 0.000 0.468 138 F N 6.516 126.081 119.950 -0.642 0.000 2.405 138 F HA 0.173 4.699 4.527 -0.001 0.000 0.358 138 F C 0.416 175.843 175.800 -0.621 0.000 1.151 138 F CA -0.867 56.379 58.000 -1.257 0.000 1.161 138 F CB 1.115 38.952 39.000 -1.938 0.000 1.245 138 F HN 0.285 nan 8.300 nan 0.000 0.545 139 L N 5.015 126.239 121.223 0.003 0.000 2.352 139 L HA 0.521 4.861 4.340 -0.001 0.000 0.272 139 L C 0.086 177.004 176.870 0.080 0.000 1.109 139 L CA 0.097 55.007 54.840 0.116 0.000 0.952 139 L CB 0.136 42.281 42.059 0.142 0.000 1.314 139 L HN 0.671 nan 8.230 nan 0.000 0.427 140 G N 1.697 110.397 108.800 -0.167 0.000 2.992 140 G HA2 0.066 4.026 3.960 -0.001 0.000 0.677 140 G HA3 0.066 4.026 3.960 -0.001 0.000 0.677 140 G C -0.463 174.067 174.900 -0.616 0.000 1.191 140 G CA -0.223 44.136 45.100 -1.235 0.000 1.178 140 G HN 0.774 nan 8.290 nan 0.000 0.506 141 T N 0.666 115.073 114.554 -0.246 0.000 2.812 141 T HA 0.787 5.136 4.350 -0.001 0.000 0.294 141 T C 0.117 174.793 174.700 -0.039 0.000 1.159 141 T CA -0.707 61.370 62.100 -0.039 0.000 1.008 141 T CB 1.277 70.264 68.868 0.200 0.000 1.289 141 T HN 0.664 nan 8.240 nan 0.000 0.514 142 R N 0.874 121.423 120.500 0.081 0.000 2.573 142 R HA 0.497 4.837 4.340 -0.001 0.000 0.272 142 R C 1.466 177.836 176.300 0.117 0.000 1.009 142 R CA -0.650 55.450 56.100 0.000 0.000 1.059 142 R CB 0.969 31.149 30.300 -0.200 0.000 1.112 142 R HN 0.631 nan 8.270 nan 0.000 0.517 143 S N 1.734 117.618 115.700 0.307 0.000 2.372 143 S HA -0.208 4.262 4.470 -0.001 0.000 0.227 143 S C 1.573 176.212 174.600 0.065 0.000 1.044 143 S CA 1.950 60.286 58.200 0.227 0.000 1.050 143 S CB -0.165 63.158 63.200 0.205 0.000 0.901 143 S HN 0.747 nan 8.310 nan 0.000 0.447 144 E N 0.270 120.431 120.200 -0.064 0.000 2.409 144 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 144 E C 0.780 177.371 176.600 -0.014 0.000 1.024 144 E CA 1.024 57.368 56.400 -0.094 0.000 0.861 144 E CB -0.351 29.266 29.700 -0.139 0.000 0.788 144 E HN 0.638 nan 8.360 nan 0.000 0.521 145 Y N 0.559 120.917 120.300 0.096 0.000 2.478 145 Y HA 0.273 4.823 4.550 -0.001 0.000 0.261 145 Y C 2.166 178.013 175.900 -0.088 0.000 1.127 145 Y CA -0.498 57.610 58.100 0.014 0.000 1.288 145 Y CB -0.242 38.347 38.460 0.215 0.000 1.084 145 Y HN -0.066 nan 8.280 nan 0.000 0.530 146 L N -0.480 120.826 121.223 0.139 0.000 2.027 146 L HA -0.227 4.112 4.340 -0.001 0.000 0.206 146 L C 2.585 179.481 176.870 0.043 0.000 1.074 146 L CA 1.581 56.494 54.840 0.121 0.000 0.745 146 L CB -0.468 41.650 42.059 0.097 0.000 0.898 146 L HN 0.118 nan 8.230 nan 0.000 0.433 147 Q N 0.425 120.221 119.800 -0.008 0.000 2.020 147 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 147 Q C -0.649 175.302 176.000 -0.081 0.000 0.982 147 Q CA 1.983 57.786 55.803 0.001 0.000 0.838 147 Q CB -1.286 27.442 28.738 -0.017 0.000 0.899 147 Q HN 0.247 nan 8.270 nan 0.000 0.423 148 P HA -0.109 nan 4.420 nan 0.000 0.217 148 P C 1.363 178.182 177.300 -0.801 0.000 1.151 148 P CA 1.070 63.827 63.100 -0.572 0.000 0.828 148 P CB -0.405 30.740 31.700 -0.924 0.000 0.788 149 C N -0.470 118.250 119.300 -0.967 0.000 2.393 149 C HA -0.211 4.249 4.460 -0.001 0.000 0.276 149 C C 2.563 177.570 174.990 0.027 0.000 1.215 149 C CA 0.986 59.749 59.018 -0.424 0.000 1.743 149 C CB -2.210 25.555 27.740 0.043 0.000 2.044 149 C HN 0.150 nan 8.230 nan 0.000 0.464 150 F N 1.825 121.733 119.950 -0.070 0.000 2.161 150 F HA -0.091 4.436 4.527 -0.001 0.000 0.300 150 F C 2.231 178.027 175.800 -0.007 0.000 1.089 150 F CA 2.294 60.294 58.000 -0.002 0.000 1.282 150 F CB -0.815 38.156 39.000 -0.048 0.000 1.010 150 F HN 0.414 nan 8.300 nan 0.000 0.485 151 E N -0.221 119.834 120.200 -0.242 0.000 2.077 151 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 151 E C 1.844 178.351 176.600 -0.154 0.000 0.989 151 E CA 1.358 57.585 56.400 -0.289 0.000 0.800 151 E CB -0.247 29.363 29.700 -0.149 0.000 0.746 151 E HN 0.417 nan 8.360 nan 0.000 0.452 152 D N 0.783 121.171 120.400 -0.020 0.000 2.117 152 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 152 D C 2.076 178.442 176.300 0.110 0.000 0.982 152 D CA 0.679 54.746 54.000 0.111 0.000 0.828 152 D CB -0.227 40.749 40.800 0.293 0.000 0.967 152 D HN 0.122 nan 8.370 nan 0.000 0.464 153 L N 0.385 121.682 121.223 0.122 0.000 2.043 153 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 153 L C 2.412 179.335 176.870 0.090 0.000 1.075 153 L CA 1.556 56.506 54.840 0.184 0.000 0.752 153 L CB -0.617 41.592 42.059 0.249 0.000 0.891 153 L HN 0.121 nan 8.230 nan 0.000 0.432 154 G N -1.229 107.504 108.800 -0.111 0.000 2.572 154 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 154 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 154 G C 1.235 176.099 174.900 -0.062 0.000 1.133 154 G CA 0.146 45.155 45.100 -0.151 0.000 0.791 154 G HN 0.296 nan 8.290 nan 0.000 0.538 155 N N 0.078 118.763 118.700 -0.025 0.000 2.236 155 N HA 0.190 4.929 4.740 -0.001 0.000 0.196 155 N C 0.568 176.111 175.510 0.054 0.000 1.114 155 N CA -0.157 52.898 53.050 0.009 0.000 0.859 155 N CB 0.514 39.006 38.487 0.008 0.000 0.982 155 N HN 0.239 nan 8.380 nan 0.000 0.493 156 L N 1.187 122.465 121.223 0.092 0.000 2.483 156 L HA -0.016 4.324 4.340 -0.001 0.000 0.275 156 L C 2.064 178.994 176.870 0.100 0.000 1.220 156 L CA 0.087 55.004 54.840 0.128 0.000 0.833 156 L CB 0.731 42.917 42.059 0.211 0.000 1.102 156 L HN 0.163 nan 8.230 nan 0.000 0.490 157 E N 2.334 122.592 120.200 0.098 0.000 2.070 157 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 157 E C 0.288 176.934 176.600 0.076 0.000 1.004 157 E CA 1.217 57.663 56.400 0.076 0.000 0.805 157 E CB 0.126 29.872 29.700 0.076 0.000 0.744 157 E HN 0.477 nan 8.360 nan 0.000 0.451 158 I N 2.789 123.430 120.570 0.118 0.000 2.371 158 I HA 0.276 4.446 4.170 -0.001 0.000 0.282 158 I C -2.283 173.905 176.117 0.117 0.000 1.031 158 I CA -2.189 59.165 61.300 0.091 0.000 1.180 158 I CB 1.475 39.557 38.000 0.137 0.000 1.336 158 I HN 0.016 nan 8.210 nan 0.000 0.467 159 P HA 0.412 nan 4.420 nan 0.000 0.282 159 P C -1.181 176.076 177.300 -0.072 0.000 1.259 159 P CA -0.413 62.733 63.100 0.076 0.000 0.826 159 P CB 1.330 33.052 31.700 0.036 0.000 1.064 160 F N 0.340 120.359 119.950 0.114 0.000 2.518 160 F HA 0.293 4.819 4.527 -0.001 0.000 0.323 160 F C 0.582 176.479 175.800 0.161 0.000 1.129 160 F CA -0.368 57.709 58.000 0.128 0.000 0.920 160 F CB 1.664 40.734 39.000 0.118 0.000 1.160 160 F HN 0.161 nan 8.300 nan 0.000 0.440 161 D N 2.129 122.719 120.400 0.317 0.000 2.340 161 D HA 0.351 4.991 4.640 -0.001 0.000 0.251 161 D C -0.106 176.403 176.300 0.348 0.000 1.080 161 D CA -0.284 53.956 54.000 0.401 0.000 0.971 161 D CB 1.232 42.250 40.800 0.362 0.000 1.137 161 D HN 0.091 nan 8.370 nan 0.000 0.475 162 I N 1.203 121.998 120.570 0.376 0.000 2.754 162 I HA 0.212 4.382 4.170 -0.001 0.000 0.285 162 I C 1.455 177.627 176.117 0.093 0.000 1.166 162 I CA -0.090 61.312 61.300 0.170 0.000 1.417 162 I CB 0.010 38.073 38.000 0.105 0.000 1.382 162 I HN 0.298 nan 8.210 nan 0.000 0.588 163 G N 3.545 112.338 108.800 -0.011 0.000 2.531 163 G HA2 0.589 4.549 3.960 -0.001 0.000 0.281 163 G HA3 0.589 4.549 3.960 -0.001 0.000 0.281 163 G C -0.047 174.779 174.900 -0.124 0.000 1.382 163 G CA -0.459 44.597 45.100 -0.073 0.000 1.045 163 G HN 0.817 nan 8.290 nan 0.000 0.533 164 G N -1.056 107.667 108.800 -0.129 0.000 2.425 164 G HA2 0.563 4.522 3.960 -0.001 0.000 0.302 164 G HA3 0.563 4.522 3.960 -0.001 0.000 0.302 164 G C -0.206 174.640 174.900 -0.091 0.000 1.159 164 G CA 0.616 45.633 45.100 -0.138 0.000 0.865 164 G HN 1.485 nan 8.290 nan 0.000 0.515 165 S N -0.384 115.263 115.700 -0.088 0.000 2.587 165 S HA 0.847 5.316 4.470 -0.001 0.000 0.269 165 S C 0.256 174.827 174.600 -0.048 0.000 1.154 165 S CA 0.519 58.685 58.200 -0.055 0.000 0.824 165 S CB 1.285 64.457 63.200 -0.047 0.000 1.118 165 S HN 2.664 nan 8.310 nan 0.000 0.462 166 G N 1.343 110.136 108.800 -0.012 0.000 2.553 166 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.242 166 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.242 166 G C 0.048 174.974 174.900 0.042 0.000 1.277 166 G CA -0.182 44.928 45.100 0.016 0.000 0.910 166 G HN 1.768 nan 8.290 nan 0.000 0.576 167 S N 2.540 118.270 115.700 0.050 0.000 3.983 167 S HA 0.458 4.928 4.470 -0.001 0.000 0.194 167 S C 0.018 174.625 174.600 0.012 0.000 1.464 167 S CA 0.614 58.879 58.200 0.109 0.000 1.021 167 S CB -0.425 62.831 63.200 0.092 0.000 1.424 167 S HN 0.867 nan 8.310 nan 0.000 0.473 168 D N -0.005 120.390 120.400 -0.009 0.000 2.714 168 D HA 0.278 4.918 4.640 -0.001 0.000 0.278 168 D C -0.441 175.860 176.300 0.001 0.000 1.102 168 D CA -1.060 52.793 54.000 -0.245 0.000 1.108 168 D CB 0.269 40.889 40.800 -0.299 0.000 1.444 168 D HN 0.090 nan 8.370 nan 0.000 0.568 169 L N 0.935 122.042 121.223 -0.193 0.000 2.433 169 L HA 0.262 4.601 4.340 -0.001 0.000 0.275 169 L C 0.185 177.044 176.870 -0.018 0.000 1.128 169 L CA -0.021 54.855 54.840 0.059 0.000 0.875 169 L CB -0.185 41.820 42.059 -0.091 0.000 1.171 169 L HN 0.245 nan 8.230 nan 0.000 0.463 170 R N 2.889 123.424 120.500 0.058 0.000 2.679 170 R HA 0.192 4.531 4.340 -0.001 0.000 0.269 170 R C -0.033 176.260 176.300 -0.012 0.000 1.076 170 R CA -0.414 55.684 56.100 -0.004 0.000 1.160 170 R CB -0.142 30.160 30.300 0.003 0.000 1.054 170 R HN 0.630 nan 8.270 nan 0.000 0.507 171 T N 5.075 119.602 114.554 -0.044 0.000 2.704 171 T HA 0.036 4.385 4.350 -0.001 0.000 0.271 171 T C -2.049 172.642 174.700 -0.016 0.000 1.000 171 T CA -0.444 61.630 62.100 -0.044 0.000 1.216 171 T CB -0.157 68.688 68.868 -0.039 0.000 0.961 171 T HN 0.265 nan 8.240 nan 0.000 0.515 172 P HA 0.288 nan 4.420 nan 0.000 0.272 172 P C -0.460 176.805 177.300 -0.059 0.000 1.230 172 P CA -0.462 62.639 63.100 0.002 0.000 0.788 172 P CB 0.678 32.395 31.700 0.027 0.000 0.949 173 S N 0.016 115.676 115.700 -0.065 0.000 2.651 173 S HA 0.918 5.387 4.470 -0.001 0.000 0.279 173 S C -1.414 173.097 174.600 -0.149 0.000 1.148 173 S CA -0.836 57.253 58.200 -0.185 0.000 0.837 173 S CB 1.822 64.932 63.200 -0.150 0.000 1.138 173 S HN 0.569 nan 8.310 nan 0.000 0.478 174 A N 0.248 122.902 122.820 -0.277 0.000 2.572 174 A HA 0.737 5.057 4.320 -0.001 0.000 0.295 174 A C 0.177 177.693 177.584 -0.112 0.000 1.072 174 A CA -0.530 51.420 52.037 -0.146 0.000 0.691 174 A CB 0.471 19.397 19.000 -0.123 0.000 1.291 174 A HN 2.031 nan 8.150 nan 0.000 0.404 175 C N 1.607 120.911 119.300 0.006 0.000 2.580 175 C HA 0.482 4.942 4.460 -0.001 0.000 0.371 175 C C 2.142 177.183 174.990 0.085 0.000 1.308 175 C CA 0.043 59.118 59.018 0.094 0.000 2.428 175 C CB -0.321 27.466 27.740 0.079 0.000 2.529 175 C HN 1.113 nan 8.230 nan 0.000 0.657 176 M N 1.742 121.439 119.600 0.161 0.000 2.260 176 M HA 0.160 4.639 4.480 -0.001 0.000 0.261 176 M C 1.208 177.592 176.300 0.141 0.000 1.066 176 M CA 1.885 57.338 55.300 0.256 0.000 1.082 176 M CB -1.846 30.928 32.600 0.290 0.000 1.388 176 M HN 1.455 nan 8.290 nan 0.000 0.419 177 G N 2.177 111.004 108.800 0.045 0.000 2.602 177 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.306 177 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.306 177 G C -1.548 173.340 174.900 -0.020 0.000 1.301 177 G CA 0.402 45.482 45.100 -0.032 0.000 0.974 177 G HN 0.421 nan 8.290 nan 0.000 0.547 178 P HA 0.021 nan 4.420 nan 0.000 0.228 178 P C 1.796 179.066 177.300 -0.050 0.000 1.151 178 P CA 2.369 65.446 63.100 -0.039 0.000 0.770 178 P CB -0.404 31.274 31.700 -0.036 0.000 0.786 179 A N 0.009 122.786 122.820 -0.072 0.000 1.940 179 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 179 A C 2.185 179.749 177.584 -0.033 0.000 1.176 179 A CA 1.593 53.550 52.037 -0.133 0.000 0.631 179 A CB -1.097 17.688 19.000 -0.357 0.000 0.814 179 A HN 0.259 nan 8.150 nan 0.000 0.446 180 L N -3.188 118.058 121.223 0.038 0.000 2.948 180 L HA 0.214 4.553 4.340 -0.001 0.000 0.259 180 L C 0.332 177.191 176.870 -0.019 0.000 1.136 180 L CA -0.348 54.518 54.840 0.043 0.000 0.959 180 L CB 0.881 43.013 42.059 0.122 0.000 1.370 180 L HN 0.349 nan 8.230 nan 0.000 0.552 181 C N 1.946 121.224 119.300 -0.037 0.000 2.322 181 C HA 0.244 4.703 4.460 -0.001 0.000 0.324 181 C C 1.672 176.596 174.990 -0.109 0.000 1.284 181 C CA -0.561 58.391 59.018 -0.111 0.000 1.606 181 C CB 0.813 28.505 27.740 -0.080 0.000 2.251 181 C HN 0.492 nan 8.230 nan 0.000 0.502 182 E N 3.605 123.688 120.200 -0.195 0.000 2.482 182 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 182 E C 0.613 177.278 176.600 0.109 0.000 1.047 182 E CA 0.969 57.326 56.400 -0.071 0.000 0.869 182 E CB -0.227 29.434 29.700 -0.066 0.000 0.836 182 E HN 0.739 nan 8.360 nan 0.000 0.520 183 F N 1.871 121.814 119.950 -0.012 0.000 2.664 183 F HA 0.356 4.883 4.527 -0.001 0.000 0.296 183 F C 1.455 177.252 175.800 -0.005 0.000 1.125 183 F CA -0.897 57.094 58.000 -0.015 0.000 1.444 183 F CB -1.024 37.983 39.000 0.011 0.000 1.114 183 F HN -0.075 nan 8.300 nan 0.000 0.576 184 A N -0.339 122.565 122.820 0.140 0.000 2.566 184 A HA 0.013 4.332 4.320 -0.001 0.000 0.245 184 A C 1.151 178.774 177.584 0.064 0.000 1.056 184 A CA 0.126 52.189 52.037 0.043 0.000 0.757 184 A CB -0.306 18.675 19.000 -0.032 0.000 0.979 184 A HN 0.508 nan 8.150 nan 0.000 0.508 185 C N 1.525 120.873 119.300 0.080 0.000 2.673 185 C HA 0.400 4.859 4.460 -0.001 0.000 0.264 185 C C 0.448 175.597 174.990 0.265 0.000 1.304 185 C CA 0.715 59.855 59.018 0.203 0.000 1.727 185 C CB -2.158 25.782 27.740 0.333 0.000 1.932 185 C HN 0.853 nan 8.230 nan 0.000 0.563 186 Y N -2.542 117.815 120.300 0.095 0.000 2.725 186 Y HA 0.543 5.093 4.550 -0.001 0.000 0.333 186 Y C -1.095 174.845 175.900 0.066 0.000 1.242 186 Y CA -1.360 56.788 58.100 0.082 0.000 1.059 186 Y CB 0.036 38.538 38.460 0.070 0.000 1.306 186 Y HN -0.215 nan 8.280 nan 0.000 0.454 187 D N 1.598 122.124 120.400 0.211 0.000 2.483 187 D HA 0.128 4.768 4.640 -0.001 0.000 0.220 187 D C 1.201 177.551 176.300 0.083 0.000 1.173 187 D CA 0.714 54.769 54.000 0.091 0.000 0.964 187 D CB 0.884 41.776 40.800 0.153 0.000 1.046 187 D HN 0.801 nan 8.370 nan 0.000 0.517 188 T N 0.983 115.429 114.554 -0.180 0.000 2.720 188 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 188 T C 1.938 176.635 174.700 -0.005 0.000 1.037 188 T CA 0.446 62.473 62.100 -0.122 0.000 1.144 188 T CB -0.066 68.661 68.868 -0.235 0.000 0.864 188 T HN 0.215 nan 8.240 nan 0.000 0.444 189 L N 1.482 122.689 121.223 -0.025 0.000 2.046 189 L HA 0.116 4.455 4.340 -0.001 0.000 0.208 189 L C 2.812 179.700 176.870 0.030 0.000 1.077 189 L CA 1.617 56.446 54.840 -0.019 0.000 0.747 189 L CB -1.595 40.431 42.059 -0.055 0.000 0.896 189 L HN 0.313 nan 8.230 nan 0.000 0.432 190 E N -0.213 120.023 120.200 0.059 0.000 2.051 190 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 190 E C 2.133 178.806 176.600 0.121 0.000 0.991 190 E CA 1.051 57.534 56.400 0.138 0.000 0.799 190 E CB -0.422 29.390 29.700 0.186 0.000 0.748 190 E HN 0.229 nan 8.360 nan 0.000 0.449 191 L N 0.309 121.514 121.223 -0.029 0.000 2.012 191 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 191 L C 2.512 179.288 176.870 -0.157 0.000 1.073 191 L CA 2.245 56.853 54.840 -0.387 0.000 0.748 191 L CB -1.193 40.642 42.059 -0.374 0.000 0.891 191 L HN 0.456 nan 8.230 nan 0.000 0.431 192 C N -1.098 118.182 119.300 -0.033 0.000 2.393 192 C HA -0.276 4.184 4.460 -0.001 0.000 0.276 192 C C 2.762 177.754 174.990 0.004 0.000 1.215 192 C CA 1.278 60.287 59.018 -0.014 0.000 1.743 192 C CB -1.264 26.459 27.740 -0.029 0.000 2.044 192 C HN 0.718 nan 8.230 nan 0.000 0.464 193 Y N 1.488 121.751 120.300 -0.061 0.000 2.165 193 Y HA -0.125 4.424 4.550 -0.001 0.000 0.286 193 Y C 2.339 178.226 175.900 -0.021 0.000 1.155 193 Y CA 2.427 60.499 58.100 -0.047 0.000 1.164 193 Y CB -0.715 37.719 38.460 -0.043 0.000 0.978 193 Y HN 0.457 nan 8.280 nan 0.000 0.513 194 D N -0.060 120.327 120.400 -0.021 0.000 2.117 194 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 194 D C 2.195 178.414 176.300 -0.135 0.000 0.982 194 D CA 1.491 55.461 54.000 -0.051 0.000 0.828 194 D CB -0.147 40.778 40.800 0.207 0.000 0.967 194 D HN 0.472 nan 8.370 nan 0.000 0.464 195 L N 0.370 121.546 121.223 -0.078 0.000 2.046 195 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 195 L C 2.712 179.588 176.870 0.010 0.000 1.077 195 L CA 1.324 56.179 54.840 0.026 0.000 0.747 195 L CB -0.763 41.357 42.059 0.102 0.000 0.896 195 L HN 0.042 nan 8.230 nan 0.000 0.432 196 T N -0.434 114.063 114.554 -0.095 0.000 2.746 196 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 196 T C 1.965 176.536 174.700 -0.215 0.000 1.039 196 T CA 1.278 63.295 62.100 -0.138 0.000 1.142 196 T CB -0.062 68.699 68.868 -0.179 0.000 0.866 196 T HN 0.146 nan 8.240 nan 0.000 0.444 197 M N 1.043 120.431 119.600 -0.353 0.000 2.193 197 M HA 0.021 4.501 4.480 -0.001 0.000 0.265 197 M C 2.598 178.749 176.300 -0.247 0.000 1.071 197 M CA 1.260 56.362 55.300 -0.329 0.000 1.140 197 M CB -1.804 30.511 32.600 -0.476 0.000 1.369 197 M HN 0.194 nan 8.290 nan 0.000 0.423 198 T N -0.081 114.288 114.554 -0.308 0.000 2.759 198 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 198 T C 0.933 175.343 174.700 -0.485 0.000 1.042 198 T CA 1.416 63.236 62.100 -0.465 0.000 1.140 198 T CB -0.353 68.074 68.868 -0.735 0.000 0.864 198 T HN 0.408 nan 8.240 nan 0.000 0.455 199 Y N 0.855 121.131 120.300 -0.041 0.000 2.751 199 Y HA 0.286 4.835 4.550 -0.001 0.000 0.289 199 Y C 1.954 177.760 175.900 -0.158 0.000 1.110 199 Y CA -0.869 57.202 58.100 -0.048 0.000 1.251 199 Y CB 0.156 38.640 38.460 0.039 0.000 1.178 199 Y HN -0.026 nan 8.280 nan 0.000 0.540 200 Q N 0.742 120.498 119.800 -0.073 0.000 2.133 200 Q HA -0.274 4.066 4.340 -0.001 0.000 0.208 200 Q C 1.440 177.342 176.000 -0.163 0.000 0.991 200 Q CA 2.176 57.885 55.803 -0.156 0.000 0.867 200 Q CB -0.144 28.581 28.738 -0.023 0.000 0.911 200 Q HN 0.620 nan 8.270 nan 0.000 0.417 201 D N 0.023 120.386 120.400 -0.062 0.000 2.117 201 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 201 D C 1.461 177.632 176.300 -0.216 0.000 0.982 201 D CA 1.041 54.998 54.000 -0.071 0.000 0.828 201 D CB 0.166 40.949 40.800 -0.029 0.000 0.967 201 D HN 0.123 nan 8.370 nan 0.000 0.464 202 E N -0.306 119.734 120.200 -0.267 0.000 2.204 202 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 202 E C 1.886 178.112 176.600 -0.623 0.000 0.990 202 E CA 0.372 56.421 56.400 -0.585 0.000 0.821 202 E CB -0.123 29.196 29.700 -0.635 0.000 0.750 202 E HN 0.387 nan 8.360 nan 0.000 0.477 203 L N -0.428 120.531 121.223 -0.441 0.000 2.102 203 L HA -0.069 4.271 4.340 -0.001 0.000 0.202 203 L C 1.942 178.535 176.870 -0.462 0.000 1.076 203 L CA 1.154 55.726 54.840 -0.447 0.000 0.761 203 L CB -0.021 41.751 42.059 -0.479 0.000 0.921 203 L HN 0.184 nan 8.230 nan 0.000 0.444 204 H N 0.317 119.147 119.070 -0.400 0.000 2.470 204 H HA 0.140 4.696 4.556 -0.001 0.000 0.289 204 H C 0.415 175.536 175.328 -0.344 0.000 1.033 204 H CA 0.692 56.411 56.048 -0.548 0.000 1.331 204 H CB 0.171 29.483 29.762 -0.749 0.000 1.414 204 H HN 0.277 nan 8.280 nan 0.000 0.545 205 R N 1.306 121.696 120.500 -0.183 0.000 2.402 205 R HA 0.241 4.581 4.340 -0.001 0.000 0.290 205 R C -2.699 173.426 176.300 -0.292 0.000 1.321 205 R CA -1.877 54.121 56.100 -0.170 0.000 1.283 205 R CB 1.350 31.580 30.300 -0.117 0.000 1.111 205 R HN 0.037 nan 8.270 nan 0.000 0.578 206 P HA -0.026 nan 4.420 nan 0.000 0.262 206 P C 0.131 177.230 177.300 -0.335 0.000 1.182 206 P CA 0.357 63.260 63.100 -0.327 0.000 0.761 206 P CB 0.688 32.283 31.700 -0.175 0.000 0.795 207 M N 0.108 119.398 119.600 -0.516 0.000 2.241 207 M HA 0.174 4.653 4.480 -0.001 0.000 0.374 207 M C -0.502 175.658 176.300 -0.232 0.000 0.922 207 M CA 0.284 55.351 55.300 -0.388 0.000 1.031 207 M CB 0.167 32.487 32.600 -0.467 0.000 1.864 207 M HN 0.327 nan 8.290 nan 0.000 0.636 208 W N 1.215 122.355 121.300 -0.266 0.000 2.630 208 W HA 0.407 5.066 4.660 -0.001 0.000 0.365 208 W C -1.633 174.602 176.519 -0.472 0.000 1.270 208 W CA -1.723 55.331 57.345 -0.485 0.000 1.291 208 W CB -0.932 28.165 29.460 -0.605 0.000 1.440 208 W HN -0.172 nan 8.180 nan 0.000 0.652 209 P HA -0.131 nan 4.420 nan 0.000 0.220 209 P C -0.233 177.016 177.300 -0.085 0.000 1.148 209 P CA 1.978 64.864 63.100 -0.355 0.000 0.803 209 P CB 0.395 31.729 31.700 -0.609 0.000 0.782 210 Y N -1.504 118.776 120.300 -0.032 0.000 2.982 210 Y HA 0.270 4.819 4.550 -0.001 0.000 0.312 210 Y C -0.904 175.243 175.900 0.412 0.000 1.601 210 Y CA -2.025 56.170 58.100 0.158 0.000 1.092 210 Y CB 0.380 38.958 38.460 0.196 0.000 1.918 210 Y HN -0.379 nan 8.280 nan 0.000 0.425 211 K N 1.417 121.948 120.400 0.218 0.000 2.098 211 K HA 0.566 4.886 4.320 -0.001 0.000 0.257 211 K C -1.718 175.042 176.600 0.266 0.000 0.999 211 K CA -0.269 56.115 56.287 0.161 0.000 0.924 211 K CB 1.738 34.154 32.500 -0.139 0.000 1.028 211 K HN 0.444 nan 8.250 nan 0.000 0.466 212 F N 0.591 120.614 119.950 0.122 0.000 2.574 212 F HA 0.407 4.933 4.527 -0.001 0.000 0.313 212 F C -1.347 174.467 175.800 0.024 0.000 1.130 212 F CA -0.708 57.293 58.000 0.002 0.000 0.936 212 F CB 2.186 41.181 39.000 -0.007 0.000 1.219 212 F HN 0.508 nan 8.300 nan 0.000 0.445 213 K N 6.930 127.178 120.400 -0.255 0.000 2.324 213 K HA 0.685 5.004 4.320 -0.001 0.000 0.253 213 K C -1.373 175.184 176.600 -0.070 0.000 0.932 213 K CA -0.679 55.556 56.287 -0.087 0.000 0.799 213 K CB 2.644 35.064 32.500 -0.134 0.000 1.154 213 K HN 0.530 nan 8.250 nan 0.000 0.425 214 I N 2.337 122.968 120.570 0.102 0.000 2.509 214 I HA 0.401 4.570 4.170 -0.001 0.000 0.293 214 I C -0.656 175.517 176.117 0.093 0.000 1.020 214 I CA -0.789 60.608 61.300 0.161 0.000 1.088 214 I CB 1.887 40.035 38.000 0.247 0.000 1.267 214 I HN 0.343 nan 8.210 nan 0.000 0.430 215 K N 4.434 124.884 120.400 0.083 0.000 2.464 215 K HA 0.627 4.946 4.320 -0.001 0.000 0.253 215 K C -1.724 174.922 176.600 0.077 0.000 0.933 215 K CA -0.607 55.714 56.287 0.057 0.000 0.801 215 K CB 2.456 34.978 32.500 0.037 0.000 1.271 215 K HN 0.541 nan 8.250 nan 0.000 0.430 216 C N 2.360 121.706 119.300 0.076 0.000 2.281 216 C HA 0.734 5.194 4.460 -0.001 0.000 0.323 216 C C -0.053 174.993 174.990 0.093 0.000 1.270 216 C CA -0.769 58.333 59.018 0.140 0.000 1.559 216 C CB 0.106 27.943 27.740 0.162 0.000 2.239 216 C HN 0.785 nan 8.230 nan 0.000 0.488 217 A N 2.140 125.035 122.820 0.124 0.000 2.331 217 A HA 0.684 5.003 4.320 -0.001 0.000 0.320 217 A C 1.012 178.592 177.584 -0.007 0.000 1.138 217 A CA -0.038 52.031 52.037 0.053 0.000 0.790 217 A CB 0.803 19.848 19.000 0.076 0.000 1.206 217 A HN 1.089 nan 8.150 nan 0.000 0.470 218 G N 0.183 108.909 108.800 -0.123 0.000 2.598 218 G HA2 0.267 4.227 3.960 -0.001 0.000 0.215 218 G HA3 0.267 4.227 3.960 -0.001 0.000 0.215 218 G C 0.671 175.574 174.900 0.005 0.000 1.131 218 G CA 1.264 46.209 45.100 -0.258 0.000 0.785 218 G HN 1.948 nan 8.290 nan 0.000 0.539 219 C N -4.547 114.814 119.300 0.102 0.000 3.259 219 C HA 0.548 5.008 4.460 -0.001 0.000 0.344 219 C C -2.509 172.571 174.990 0.150 0.000 1.401 219 C CA -1.151 57.976 59.018 0.183 0.000 1.219 219 C CB 1.234 29.110 27.740 0.227 0.000 1.521 219 C HN -0.027 nan 8.230 nan 0.000 0.455 220 P HA 0.010 nan 4.420 nan 0.000 0.231 220 P C 1.081 178.432 177.300 0.085 0.000 1.158 220 P CA 1.245 64.398 63.100 0.089 0.000 0.763 220 P CB -0.045 31.690 31.700 0.058 0.000 0.805 221 N N -0.297 118.471 118.700 0.113 0.000 2.309 221 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 221 N C 0.229 175.795 175.510 0.093 0.000 1.018 221 N CA 1.024 54.141 53.050 0.112 0.000 0.876 221 N CB -0.773 37.808 38.487 0.158 0.000 0.972 221 N HN 0.057 nan 8.380 nan 0.000 0.434 222 D N -0.994 119.460 120.400 0.090 0.000 2.746 222 D HA -0.156 4.484 4.640 -0.001 0.000 0.241 222 D C 0.079 176.425 176.300 0.077 0.000 1.140 222 D CA 0.091 54.135 54.000 0.073 0.000 0.707 222 D CB -1.442 39.389 40.800 0.052 0.000 1.034 222 D HN 0.257 nan 8.370 nan 0.000 0.423 223 C N -0.090 119.265 119.300 0.092 0.000 2.511 223 C HA 0.056 4.516 4.460 -0.001 0.000 0.277 223 C C 2.297 177.357 174.990 0.116 0.000 1.451 223 C CA 0.464 59.541 59.018 0.098 0.000 1.735 223 C CB -1.293 26.510 27.740 0.105 0.000 1.704 223 C HN 0.587 nan 8.230 nan 0.000 0.571 224 V N -2.506 117.478 119.914 0.116 0.000 3.483 224 V HA 0.571 4.691 4.120 -0.001 0.000 0.301 224 V C 1.308 177.459 176.094 0.095 0.000 1.389 224 V CA 0.459 62.845 62.300 0.143 0.000 1.101 224 V CB -1.274 30.643 31.823 0.157 0.000 0.971 224 V HN 0.473 nan 8.190 nan 0.000 0.434 225 A N 1.457 124.317 122.820 0.065 0.000 2.745 225 A HA -0.252 4.067 4.320 -0.001 0.000 0.296 225 A C 1.928 179.525 177.584 0.022 0.000 1.500 225 A CA 1.212 53.272 52.037 0.039 0.000 0.766 225 A CB -2.137 16.883 19.000 0.033 0.000 1.030 225 A HN 1.633 nan 8.150 nan 0.000 0.489 226 S N 0.567 116.280 115.700 0.023 0.000 2.383 226 S HA -0.284 4.185 4.470 -0.001 0.000 0.229 226 S C 1.742 176.317 174.600 -0.042 0.000 1.030 226 S CA 1.494 59.693 58.200 -0.002 0.000 1.002 226 S CB -0.505 62.699 63.200 0.007 0.000 0.829 226 S HN 1.204 nan 8.310 nan 0.000 0.467 227 K N 1.361 121.738 120.400 -0.038 0.000 2.362 227 K HA 0.242 4.562 4.320 -0.001 0.000 0.200 227 K C 1.911 178.478 176.600 -0.055 0.000 1.046 227 K CA 1.048 57.300 56.287 -0.059 0.000 0.952 227 K CB -0.316 32.163 32.500 -0.035 0.000 0.753 227 K HN 0.453 nan 8.250 nan 0.000 0.466 228 A N 1.183 123.979 122.820 -0.040 0.000 2.167 228 A HA 0.218 4.538 4.320 -0.001 0.000 0.208 228 A C 1.583 179.133 177.584 -0.057 0.000 1.198 228 A CA -0.195 51.820 52.037 -0.037 0.000 0.863 228 A CB 0.264 19.253 19.000 -0.017 0.000 0.904 228 A HN 0.215 nan 8.150 nan 0.000 0.484 229 R N -0.066 120.400 120.500 -0.057 0.000 2.565 229 R HA 0.203 4.542 4.340 -0.001 0.000 0.347 229 R C -0.532 175.717 176.300 -0.084 0.000 1.010 229 R CA 0.674 56.740 56.100 -0.058 0.000 1.126 229 R CB 0.690 30.978 30.300 -0.020 0.000 1.331 229 R HN 0.478 nan 8.270 nan 0.000 0.552 230 S N -1.718 113.908 115.700 -0.124 0.000 2.536 230 S HA 0.229 4.699 4.470 -0.001 0.000 0.271 230 S C -0.441 173.994 174.600 -0.274 0.000 1.134 230 S CA -0.905 57.193 58.200 -0.170 0.000 0.897 230 S CB 2.029 65.173 63.200 -0.092 0.000 1.094 230 S HN -0.031 nan 8.310 nan 0.000 0.473 231 D N 0.448 120.577 120.400 -0.452 0.000 2.269 231 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 231 D C -0.330 175.679 176.300 -0.485 0.000 0.963 231 D CA 1.144 54.759 54.000 -0.641 0.000 0.864 231 D CB 0.018 40.084 40.800 -1.224 0.000 0.936 231 D HN 0.469 nan 8.370 nan 0.000 0.505 232 F N 0.514 120.170 119.950 -0.489 0.000 2.771 232 F HA 0.511 5.038 4.527 -0.001 0.000 0.365 232 F C -1.167 174.539 175.800 -0.157 0.000 1.169 232 F CA -1.047 56.803 58.000 -0.249 0.000 1.093 232 F CB 0.967 39.953 39.000 -0.024 0.000 1.363 232 F HN -0.229 nan 8.300 nan 0.000 0.496 233 A N 7.117 129.761 122.820 -0.293 0.000 2.260 233 A HA 0.661 4.980 4.320 -0.001 0.000 0.312 233 A C -0.558 176.895 177.584 -0.219 0.000 1.321 233 A CA -0.414 51.513 52.037 -0.182 0.000 0.928 233 A CB -0.061 18.839 19.000 -0.165 0.000 1.158 233 A HN 0.665 nan 8.150 nan 0.000 0.542 234 I N 4.004 124.525 120.570 -0.081 0.000 2.306 234 I HA 0.318 4.488 4.170 -0.001 0.000 0.288 234 I C -0.632 175.527 176.117 0.071 0.000 1.036 234 I CA 0.101 61.354 61.300 -0.078 0.000 1.221 234 I CB 0.749 38.724 38.000 -0.041 0.000 1.385 234 I HN 0.481 nan 8.210 nan 0.000 0.472 235 I N 5.420 126.012 120.570 0.036 0.000 2.410 235 I HA 0.369 4.539 4.170 -0.001 0.000 0.286 235 I C 0.869 177.098 176.117 0.187 0.000 1.009 235 I CA -0.522 60.849 61.300 0.118 0.000 1.111 235 I CB 1.769 39.789 38.000 0.035 0.000 1.262 235 I HN 0.583 nan 8.210 nan 0.000 0.443 236 G N 3.489 112.493 108.800 0.340 0.000 2.491 236 G HA2 0.406 4.365 3.960 -0.001 0.000 0.238 236 G HA3 0.406 4.365 3.960 -0.001 0.000 0.238 236 G C -0.245 174.815 174.900 0.267 0.000 1.277 236 G CA 0.287 45.626 45.100 0.398 0.000 0.851 236 G HN 0.550 nan 8.290 nan 0.000 0.573 237 T N 0.424 115.152 114.554 0.290 0.000 2.645 237 T HA 0.688 5.038 4.350 -0.001 0.000 0.300 237 T C -1.897 173.097 174.700 0.490 0.000 1.210 237 T CA -0.467 61.794 62.100 0.268 0.000 1.034 237 T CB 0.784 69.678 68.868 0.043 0.000 1.537 237 T HN 1.096 nan 8.240 nan 0.000 0.492 238 W N 0.235 121.659 121.300 0.206 0.000 3.075 238 W HA 0.762 5.422 4.660 -0.001 0.000 0.334 238 W C -0.203 176.348 176.519 0.053 0.000 1.243 238 W CA -0.840 56.610 57.345 0.176 0.000 1.170 238 W CB 0.966 30.487 29.460 0.101 0.000 1.452 238 W HN 0.549 nan 8.180 nan 0.000 0.572 239 K N -0.021 120.430 120.400 0.084 0.000 2.370 239 K HA 0.019 4.339 4.320 -0.001 0.000 0.194 239 K C 0.166 176.774 176.600 0.013 0.000 1.070 239 K CA 0.415 56.609 56.287 -0.155 0.000 0.998 239 K CB 0.280 32.526 32.500 -0.425 0.000 0.911 239 K HN 0.592 nan 8.250 nan 0.000 0.533 240 D N 0.220 120.750 120.400 0.216 0.000 2.541 240 D HA 0.078 4.717 4.640 -0.001 0.000 0.276 240 D C -0.141 176.334 176.300 0.290 0.000 1.190 240 D CA -0.444 53.663 54.000 0.179 0.000 1.095 240 D CB -0.135 40.731 40.800 0.111 0.000 1.173 240 D HN -0.288 nan 8.370 nan 0.000 0.604 241 D N -0.513 119.984 120.400 0.162 0.000 2.372 241 D HA 0.242 4.882 4.640 -0.001 0.000 0.243 241 D C 0.176 176.515 176.300 0.065 0.000 1.121 241 D CA -0.152 53.929 54.000 0.134 0.000 0.898 241 D CB 0.543 41.381 40.800 0.064 0.000 1.202 241 D HN 0.264 nan 8.370 nan 0.000 0.428 242 I N 1.750 122.365 120.570 0.074 0.000 2.618 242 I HA -0.075 4.094 4.170 -0.001 0.000 0.284 242 I C 1.082 177.150 176.117 -0.082 0.000 1.146 242 I CA 0.333 61.580 61.300 -0.089 0.000 1.425 242 I CB 0.349 38.343 38.000 -0.009 0.000 1.383 242 I HN -0.027 nan 8.210 nan 0.000 0.562 243 K N 5.352 125.670 120.400 -0.137 0.000 2.312 243 K HA 0.369 4.688 4.320 -0.001 0.000 0.287 243 K C -1.022 175.547 176.600 -0.052 0.000 1.062 243 K CA -0.291 55.950 56.287 -0.077 0.000 0.934 243 K CB 1.055 33.505 32.500 -0.082 0.000 1.027 243 K HN 0.313 nan 8.250 nan 0.000 0.478 244 V N 3.593 123.497 119.914 -0.016 0.000 2.350 244 V HA 0.041 4.161 4.120 -0.001 0.000 0.285 244 V C -0.446 175.661 176.094 0.021 0.000 1.014 244 V CA -0.902 61.400 62.300 0.003 0.000 0.831 244 V CB 1.361 33.197 31.823 0.021 0.000 1.000 244 V HN 0.693 nan 8.190 nan 0.000 0.433 245 D N 4.478 124.895 120.400 0.028 0.000 2.393 245 D HA 0.134 4.773 4.640 -0.001 0.000 0.232 245 D C 1.166 177.500 176.300 0.057 0.000 1.192 245 D CA -0.130 53.894 54.000 0.040 0.000 0.882 245 D CB 1.401 42.225 40.800 0.040 0.000 1.038 245 D HN 0.425 nan 8.370 nan 0.000 0.499 246 Q N 2.686 122.526 119.800 0.066 0.000 2.181 246 Q HA -0.189 4.151 4.340 -0.001 0.000 0.205 246 Q C 1.537 177.597 176.000 0.100 0.000 0.980 246 Q CA 1.128 56.991 55.803 0.099 0.000 0.862 246 Q CB 0.033 28.834 28.738 0.104 0.000 0.905 246 Q HN 0.799 nan 8.270 nan 0.000 0.429 247 E N -0.340 119.902 120.200 0.071 0.000 2.299 247 E HA 0.002 4.352 4.350 -0.001 0.000 0.193 247 E C 1.673 178.299 176.600 0.042 0.000 0.998 247 E CA 0.778 57.215 56.400 0.061 0.000 0.851 247 E CB 0.026 29.752 29.700 0.044 0.000 0.795 247 E HN 0.165 nan 8.360 nan 0.000 0.492 248 A N 1.521 124.366 122.820 0.042 0.000 1.929 248 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 248 A C 2.440 180.068 177.584 0.074 0.000 1.176 248 A CA 1.035 53.087 52.037 0.025 0.000 0.628 248 A CB -0.564 18.473 19.000 0.061 0.000 0.816 248 A HN 0.160 nan 8.150 nan 0.000 0.444 249 V N 0.269 120.235 119.914 0.087 0.000 2.407 249 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 249 V C 2.404 178.431 176.094 -0.112 0.000 1.055 249 V CA 2.407 64.699 62.300 -0.013 0.000 1.049 249 V CB -0.669 31.080 31.823 -0.123 0.000 0.662 249 V HN 0.555 nan 8.190 nan 0.000 0.455 250 K N -0.179 120.234 120.400 0.021 0.000 2.097 250 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 250 K C 2.186 178.815 176.600 0.048 0.000 1.050 250 K CA 1.286 57.631 56.287 0.096 0.000 0.938 250 K CB -0.155 32.446 32.500 0.169 0.000 0.718 250 K HN 0.345 nan 8.250 nan 0.000 0.442 251 E N 0.560 120.768 120.200 0.013 0.000 2.058 251 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 251 E C 1.580 178.177 176.600 -0.006 0.000 0.997 251 E CA 1.618 58.013 56.400 -0.008 0.000 0.801 251 E CB -0.244 29.407 29.700 -0.082 0.000 0.746 251 E HN 0.315 nan 8.360 nan 0.000 0.450 252 Y N 0.187 120.444 120.300 -0.072 0.000 2.145 252 Y HA -0.090 4.460 4.550 -0.001 0.000 0.286 252 Y C 2.363 177.948 175.900 -0.525 0.000 1.145 252 Y CA 1.296 59.205 58.100 -0.318 0.000 1.148 252 Y CB -0.936 37.303 38.460 -0.368 0.000 0.981 252 Y HN 0.162 nan 8.280 nan 0.000 0.507 253 A N -0.274 122.411 122.820 -0.225 0.000 2.084 253 A HA -0.246 4.074 4.320 -0.001 0.000 0.221 253 A C 2.393 179.943 177.584 -0.057 0.000 1.161 253 A CA 2.052 53.975 52.037 -0.190 0.000 0.653 253 A CB -1.072 17.934 19.000 0.009 0.000 0.802 253 A HN 0.522 nan 8.150 nan 0.000 0.457 254 S N -1.216 114.487 115.700 0.004 0.000 2.453 254 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 254 S C 1.618 176.324 174.600 0.177 0.000 1.005 254 S CA 0.998 59.264 58.200 0.110 0.000 0.949 254 S CB -0.503 62.788 63.200 0.152 0.000 0.774 254 S HN 1.012 nan 8.310 nan 0.000 0.510 255 W N -0.336 120.988 121.300 0.040 0.000 2.974 255 W HA 0.501 5.160 4.660 -0.001 0.000 0.250 255 W C 0.288 176.834 176.519 0.045 0.000 1.074 255 W CA -0.609 56.760 57.345 0.039 0.000 1.410 255 W CB -0.004 29.473 29.460 0.028 0.000 0.846 255 W HN 0.164 nan 8.180 nan 0.000 0.680 256 M N 3.701 122.788 119.600 -0.855 0.000 2.209 256 M HA 0.180 4.660 4.480 -0.001 0.000 0.355 256 M C -0.323 175.748 176.300 -0.381 0.000 1.171 256 M CA -0.139 54.656 55.300 -0.841 0.000 1.069 256 M CB 1.026 32.829 32.600 -1.329 0.000 1.622 256 M HN -0.256 nan 8.290 nan 0.000 0.459 257 D N 5.400 125.675 120.400 -0.207 0.000 2.482 257 D HA 0.042 4.682 4.640 -0.001 0.000 0.244 257 D C 1.157 177.370 176.300 -0.146 0.000 1.242 257 D CA 0.256 54.189 54.000 -0.112 0.000 1.097 257 D CB -0.156 40.620 40.800 -0.039 0.000 1.109 257 D HN 0.610 nan 8.370 nan 0.000 0.510 258 I N 1.399 121.849 120.570 -0.201 0.000 2.226 258 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 258 I C 2.142 178.210 176.117 -0.082 0.000 1.100 258 I CA 0.765 61.916 61.300 -0.249 0.000 1.374 258 I CB -0.164 37.521 38.000 -0.526 0.000 1.057 258 I HN 0.314 nan 8.210 nan 0.000 0.413 259 E N 1.896 122.113 120.200 0.028 0.000 2.085 259 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 259 E C 1.881 178.502 176.600 0.035 0.000 0.994 259 E CA 1.787 58.232 56.400 0.075 0.000 0.801 259 E CB -0.065 29.696 29.700 0.102 0.000 0.743 259 E HN 0.391 nan 8.360 nan 0.000 0.453 260 N N -0.281 118.428 118.700 0.016 0.000 2.336 260 N HA -0.022 4.718 4.740 -0.001 0.000 0.177 260 N C 1.200 176.720 175.510 0.018 0.000 1.018 260 N CA 0.928 53.987 53.050 0.016 0.000 0.878 260 N CB 0.082 38.577 38.487 0.014 0.000 0.997 260 N HN 0.304 nan 8.380 nan 0.000 0.433 261 E N -0.057 120.146 120.200 0.005 0.000 2.447 261 E HA 0.078 4.428 4.350 -0.001 0.000 0.195 261 E C 1.085 177.756 176.600 0.118 0.000 1.028 261 E CA 0.112 56.537 56.400 0.042 0.000 0.876 261 E CB 0.797 30.492 29.700 -0.009 0.000 0.885 261 E HN 0.046 nan 8.360 nan 0.000 0.500 262 V N -1.010 118.929 119.914 0.042 0.000 3.449 262 V HA -0.064 4.056 4.120 -0.001 0.000 0.208 262 V C 1.897 178.032 176.094 0.069 0.000 1.269 262 V CA 0.152 62.484 62.300 0.053 0.000 1.301 262 V CB 0.003 31.758 31.823 -0.114 0.000 1.306 262 V HN -0.015 nan 8.190 nan 0.000 0.531 263 V N 0.699 120.635 119.914 0.037 0.000 2.231 263 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 263 V C 2.316 178.435 176.094 0.043 0.000 1.054 263 V CA 2.486 64.819 62.300 0.054 0.000 1.015 263 V CB -0.822 31.049 31.823 0.080 0.000 0.638 263 V HN 0.490 nan 8.190 nan 0.000 0.444 264 K N -0.486 119.933 120.400 0.033 0.000 2.360 264 K HA 0.004 4.324 4.320 -0.001 0.000 0.201 264 K C 1.762 178.358 176.600 -0.007 0.000 1.046 264 K CA 0.891 57.186 56.287 0.014 0.000 0.945 264 K CB -0.113 32.394 32.500 0.011 0.000 0.750 264 K HN 0.417 nan 8.250 nan 0.000 0.464 265 L N -0.021 121.196 121.223 -0.009 0.000 2.554 265 L HA 0.085 4.425 4.340 -0.001 0.000 0.225 265 L C 0.943 177.758 176.870 -0.093 0.000 1.104 265 L CA -0.526 54.256 54.840 -0.096 0.000 0.866 265 L CB 0.316 42.243 42.059 -0.220 0.000 1.047 265 L HN 0.169 nan 8.230 nan 0.000 0.468 266 C N 3.049 122.352 119.300 0.004 0.000 2.633 266 C HA 0.095 4.555 4.460 -0.001 0.000 0.415 266 C C -0.079 174.906 174.990 -0.007 0.000 1.393 266 C CA -1.203 57.828 59.018 0.022 0.000 1.700 266 C CB 0.318 28.086 27.740 0.047 0.000 2.541 266 C HN 0.213 nan 8.230 nan 0.000 0.603 267 P HA -0.032 nan 4.420 nan 0.000 0.226 267 P C 0.956 178.249 177.300 -0.012 0.000 1.153 267 P CA 1.919 65.007 63.100 -0.020 0.000 0.777 267 P CB -0.107 31.581 31.700 -0.020 0.000 0.794 268 T N -6.477 108.076 114.554 -0.003 0.000 3.043 268 T HA 0.429 4.779 4.350 -0.001 0.000 0.272 268 T C 1.279 175.982 174.700 0.004 0.000 0.990 268 T CA 0.324 62.423 62.100 -0.002 0.000 0.897 268 T CB -0.329 68.537 68.868 -0.004 0.000 1.111 268 T HN 0.170 nan 8.240 nan 0.000 0.529 269 G N 1.419 110.225 108.800 0.010 0.000 2.249 269 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.273 269 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.273 269 G C 0.856 175.769 174.900 0.022 0.000 1.036 269 G CA 0.052 45.161 45.100 0.016 0.000 0.824 269 G HN 1.085 nan 8.290 nan 0.000 0.504 270 A N -0.886 121.950 122.820 0.026 0.000 2.178 270 A HA 0.616 4.936 4.320 -0.001 0.000 0.211 270 A C 1.075 178.684 177.584 0.041 0.000 1.157 270 A CA 1.070 53.125 52.037 0.030 0.000 0.780 270 A CB 0.331 19.349 19.000 0.031 0.000 0.828 270 A HN 1.289 nan 8.150 nan 0.000 0.476 271 I N 0.766 121.365 120.570 0.047 0.000 2.439 271 I HA 0.346 4.516 4.170 -0.001 0.000 0.285 271 I C -1.270 174.893 176.117 0.076 0.000 1.021 271 I CA -0.756 60.580 61.300 0.060 0.000 1.091 271 I CB 1.289 39.320 38.000 0.051 0.000 1.242 271 I HN -0.041 nan 8.210 nan 0.000 0.439 272 K N 7.614 128.071 120.400 0.094 0.000 2.208 272 K HA 0.422 4.741 4.320 -0.001 0.000 0.247 272 K C -1.415 175.315 176.600 0.217 0.000 0.953 272 K CA -0.636 55.719 56.287 0.114 0.000 0.837 272 K CB 2.755 35.293 32.500 0.063 0.000 1.131 272 K HN 0.648 nan 8.250 nan 0.000 0.431 273 W N 3.976 125.268 121.300 -0.012 0.000 3.097 273 W HA 0.127 4.787 4.660 0.000 0.000 0.335 273 W C -1.052 175.459 176.519 -0.012 0.000 1.114 273 W CA -0.539 56.797 57.345 -0.015 0.000 1.231 273 W CB 1.609 31.054 29.460 -0.025 0.000 1.388 273 W HN 0.776 nan 8.180 nan 0.000 0.485 274 D N 2.577 122.434 120.400 -0.905 0.000 2.527 274 D HA 0.237 4.876 4.640 -0.001 0.000 0.224 274 D C 1.244 177.025 176.300 -0.866 0.000 1.217 274 D CA 0.462 54.053 54.000 -0.682 0.000 0.819 274 D CB 0.437 41.013 40.800 -0.375 0.000 1.061 274 D HN 0.780 nan 8.370 nan 0.000 0.515 275 G N 1.608 109.422 108.800 -1.643 0.000 2.345 275 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.218 275 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.218 275 G C 1.005 175.481 174.900 -0.708 0.000 1.058 275 G CA 0.496 45.084 45.100 -0.854 0.000 0.632 275 G HN 0.523 nan 8.290 nan 0.000 0.508 276 K N 0.192 120.163 120.400 -0.715 0.000 2.225 276 K HA 0.275 4.595 4.320 -0.001 0.000 0.204 276 K C 0.246 176.712 176.600 -0.224 0.000 1.047 276 K CA 0.884 56.977 56.287 -0.324 0.000 0.970 276 K CB 0.267 32.647 32.500 -0.199 0.000 0.939 276 K HN 0.345 nan 8.250 nan 0.000 0.472 277 E N 0.766 120.779 120.200 -0.312 0.000 2.340 277 E HA 0.206 4.556 4.350 -0.001 0.000 0.273 277 E C -1.652 175.063 176.600 0.192 0.000 0.891 277 E CA -0.793 55.636 56.400 0.047 0.000 0.757 277 E CB 2.330 32.047 29.700 0.028 0.000 1.231 277 E HN 0.094 nan 8.360 nan 0.000 0.439 278 L N 1.159 122.640 121.223 0.431 0.000 2.289 278 L HA 0.402 4.741 4.340 -0.001 0.000 0.285 278 L C -0.710 176.270 176.870 0.184 0.000 1.049 278 L CA 0.163 55.247 54.840 0.406 0.000 0.804 278 L CB 1.393 43.643 42.059 0.318 0.000 1.195 278 L HN 0.408 nan 8.230 nan 0.000 0.428 279 T N 5.956 120.595 114.554 0.142 0.000 2.824 279 T HA 0.595 4.945 4.350 -0.001 0.000 0.282 279 T C -0.378 174.367 174.700 0.074 0.000 0.993 279 T CA -0.253 61.898 62.100 0.084 0.000 0.967 279 T CB 1.082 69.984 68.868 0.057 0.000 0.960 279 T HN 0.364 nan 8.240 nan 0.000 0.441 280 I N 2.400 123.006 120.570 0.061 0.000 2.389 280 I HA 0.258 4.428 4.170 -0.001 0.000 0.288 280 I C -0.211 175.936 176.117 0.050 0.000 0.999 280 I CA -0.810 60.525 61.300 0.057 0.000 1.129 280 I CB 1.702 39.739 38.000 0.062 0.000 1.288 280 I HN 0.550 nan 8.210 nan 0.000 0.444 281 D N 6.437 126.863 120.400 0.043 0.000 2.551 281 D HA 0.046 4.685 4.640 -0.001 0.000 0.223 281 D C 0.952 177.274 176.300 0.037 0.000 1.144 281 D CA 0.142 54.162 54.000 0.033 0.000 1.025 281 D CB 0.194 41.008 40.800 0.024 0.000 1.085 281 D HN 0.406 nan 8.370 nan 0.000 0.506 282 N N 1.868 120.597 118.700 0.049 0.000 2.417 282 N HA -0.156 4.583 4.740 -0.001 0.000 0.187 282 N C 1.376 176.902 175.510 0.027 0.000 1.027 282 N CA 0.593 53.679 53.050 0.061 0.000 0.891 282 N CB 0.213 38.753 38.487 0.088 0.000 0.956 282 N HN 0.475 nan 8.380 nan 0.000 0.442 283 R N 0.700 121.208 120.500 0.014 0.000 2.115 283 R HA 0.009 4.349 4.340 -0.001 0.000 0.226 283 R C 1.440 177.734 176.300 -0.010 0.000 1.100 283 R CA 0.669 56.766 56.100 -0.004 0.000 0.980 283 R CB 0.110 30.407 30.300 -0.004 0.000 0.875 283 R HN 0.230 nan 8.270 nan 0.000 0.445 284 E N 0.233 120.432 120.200 -0.001 0.000 2.299 284 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 284 E C 0.711 177.308 176.600 -0.006 0.000 0.998 284 E CA 0.106 56.504 56.400 -0.004 0.000 0.851 284 E CB -0.176 29.527 29.700 0.004 0.000 0.795 284 E HN 0.149 nan 8.360 nan 0.000 0.492 285 C N 1.937 121.239 119.300 0.003 0.000 2.642 285 C HA 0.108 4.568 4.460 -0.001 0.000 0.420 285 C C 1.839 176.801 174.990 -0.046 0.000 1.349 285 C CA -0.128 58.893 59.018 0.005 0.000 1.821 285 C CB -0.103 27.669 27.740 0.053 0.000 2.637 285 C HN 0.241 nan 8.230 nan 0.000 0.605 286 V N 3.307 123.188 119.914 -0.056 0.000 3.319 286 V HA 0.463 4.582 4.120 -0.001 0.000 0.317 286 V C 0.837 176.837 176.094 -0.157 0.000 1.411 286 V CA 0.137 62.376 62.300 -0.101 0.000 1.112 286 V CB -1.197 30.587 31.823 -0.064 0.000 1.031 286 V HN 1.072 nan 8.190 nan 0.000 0.448 287 R N -0.486 119.915 120.500 -0.164 0.000 3.531 287 R HA -0.198 4.142 4.340 -0.001 0.000 0.280 287 R C 1.243 177.486 176.300 -0.096 0.000 1.130 287 R CA 0.738 56.669 56.100 -0.281 0.000 0.757 287 R CB -2.809 26.943 30.300 -0.912 0.000 1.218 287 R HN 0.932 nan 8.270 nan 0.000 0.454 288 C N -1.612 117.686 119.300 -0.004 0.000 2.456 288 C HA 0.130 4.590 4.460 -0.001 0.000 0.279 288 C C 1.790 176.823 174.990 0.072 0.000 1.427 288 C CA 0.500 59.534 59.018 0.026 0.000 1.778 288 C CB 0.062 27.819 27.740 0.029 0.000 1.842 288 C HN 0.724 nan 8.230 nan 0.000 0.531 289 M N -0.775 118.891 119.600 0.110 0.000 2.941 289 M HA -0.252 4.228 4.480 -0.001 0.000 0.191 289 M C 1.039 177.335 176.300 -0.006 0.000 0.625 289 M CA 1.868 57.201 55.300 0.055 0.000 0.732 289 M CB -2.591 30.016 32.600 0.013 0.000 2.629 289 M HN 0.745 nan 8.290 nan 0.000 0.283 290 H N 0.900 119.953 119.070 -0.029 0.000 2.325 290 H HA -0.203 4.352 4.556 -0.001 0.000 0.293 290 H C 2.216 177.499 175.328 -0.075 0.000 1.106 290 H CA 3.677 59.700 56.048 -0.041 0.000 1.247 290 H CB -0.217 29.530 29.762 -0.026 0.000 1.359 290 H HN 0.788 nan 8.280 nan 0.000 0.488 291 C N -0.502 118.710 119.300 -0.148 0.000 2.429 291 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 291 C C 2.788 177.609 174.990 -0.282 0.000 1.262 291 C CA 0.681 59.558 59.018 -0.235 0.000 1.733 291 C CB -1.310 26.367 27.740 -0.104 0.000 2.010 291 C HN 0.600 nan 8.230 nan 0.000 0.483 292 I N 2.332 122.753 120.570 -0.249 0.000 2.142 292 I HA -0.191 3.979 4.170 -0.001 0.000 0.240 292 I C 2.489 178.414 176.117 -0.320 0.000 1.078 292 I CA 1.844 62.947 61.300 -0.329 0.000 1.343 292 I CB -0.709 36.997 38.000 -0.490 0.000 1.046 292 I HN 0.338 nan 8.210 nan 0.000 0.405 293 N N 0.885 119.395 118.700 -0.316 0.000 2.137 293 N HA -0.229 4.511 4.740 -0.001 0.000 0.190 293 N C 1.818 177.286 175.510 -0.070 0.000 1.017 293 N CA 1.314 54.321 53.050 -0.072 0.000 0.859 293 N CB -0.333 38.134 38.487 -0.034 0.000 1.002 293 N HN 0.185 nan 8.380 nan 0.000 0.428 294 K N 0.222 120.453 120.400 -0.281 0.000 2.103 294 K HA 0.174 4.494 4.320 -0.001 0.000 0.204 294 K C 0.623 176.980 176.600 -0.405 0.000 1.052 294 K CA 0.872 56.954 56.287 -0.341 0.000 0.945 294 K CB 0.183 32.363 32.500 -0.533 0.000 0.722 294 K HN 0.179 nan 8.250 nan 0.000 0.443 295 M N 0.974 120.317 119.600 -0.429 0.000 2.944 295 M HA 0.175 4.654 4.480 -0.001 0.000 0.235 295 M C -2.004 174.233 176.300 -0.105 0.000 1.188 295 M CA -1.269 53.644 55.300 -0.646 0.000 0.688 295 M CB 1.703 33.784 32.600 -0.864 0.000 1.406 295 M HN -0.139 nan 8.290 nan 0.000 0.479 296 P HA -0.142 nan 4.420 nan 0.000 0.220 296 P C 0.522 177.967 177.300 0.241 0.000 1.148 296 P CA 1.336 64.593 63.100 0.263 0.000 0.803 296 P CB 0.037 31.931 31.700 0.324 0.000 0.782 297 K N -0.551 120.043 120.400 0.324 0.000 2.555 297 K HA 0.130 4.450 4.320 -0.001 0.000 0.193 297 K C 1.722 178.446 176.600 0.207 0.000 1.032 297 K CA 0.905 57.327 56.287 0.226 0.000 1.004 297 K CB -0.072 32.511 32.500 0.139 0.000 0.804 297 K HN 0.130 nan 8.250 nan 0.000 0.496 298 A N -0.092 122.867 122.820 0.232 0.000 2.140 298 A HA 0.227 4.546 4.320 -0.001 0.000 0.199 298 A C -0.142 177.468 177.584 0.043 0.000 1.416 298 A CA -0.093 52.033 52.037 0.149 0.000 1.018 298 A CB 0.723 19.856 19.000 0.221 0.000 1.117 298 A HN 0.071 nan 8.150 nan 0.000 0.480 299 L N 0.995 122.220 121.223 0.004 0.000 2.385 299 L HA 0.546 4.885 4.340 -0.001 0.000 0.273 299 L C -0.686 176.127 176.870 -0.095 0.000 0.990 299 L CA -0.128 54.672 54.840 -0.068 0.000 0.821 299 L CB 1.917 43.904 42.059 -0.119 0.000 1.279 299 L HN 0.217 nan 8.230 nan 0.000 0.412 300 K N 3.443 123.753 120.400 -0.149 0.000 2.443 300 K HA 0.666 4.985 4.320 -0.001 0.000 0.251 300 K C -2.664 173.664 176.600 -0.454 0.000 0.972 300 K CA -1.986 54.173 56.287 -0.214 0.000 0.833 300 K CB 1.543 33.976 32.500 -0.112 0.000 1.317 300 K HN 0.196 nan 8.250 nan 0.000 0.441 301 P HA -0.081 nan 4.420 nan 0.000 0.265 301 P C -0.010 176.754 177.300 -0.892 0.000 1.187 301 P CA 0.226 62.554 63.100 -1.287 0.000 0.766 301 P CB 0.387 31.620 31.700 -0.779 0.000 0.820 302 G N 1.820 109.896 108.800 -1.206 0.000 2.683 302 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.260 302 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.260 302 G C 0.498 175.323 174.900 -0.124 0.000 1.238 302 G CA -0.269 44.586 45.100 -0.408 0.000 0.934 302 G HN 0.389 nan 8.290 nan 0.000 0.534 303 D N -0.427 119.972 120.400 -0.001 0.000 2.213 303 D HA -0.024 4.616 4.640 -0.001 0.000 0.205 303 D C 0.845 177.215 176.300 0.115 0.000 0.961 303 D CA 0.689 54.717 54.000 0.046 0.000 0.853 303 D CB 0.166 40.986 40.800 0.033 0.000 0.967 303 D HN 0.546 nan 8.370 nan 0.000 0.496 304 E N 1.915 122.202 120.200 0.145 0.000 1.791 304 E HA 0.173 4.523 4.350 -0.001 0.000 0.263 304 E C 0.009 176.796 176.600 0.312 0.000 1.213 304 E CA 0.046 56.547 56.400 0.169 0.000 0.991 304 E CB 0.470 30.209 29.700 0.065 0.000 1.068 304 E HN 0.100 nan 8.360 nan 0.000 0.417 305 R N 0.873 121.583 120.500 0.350 0.000 2.596 305 R HA 0.733 5.073 4.340 -0.001 0.000 0.267 305 R C 0.483 177.057 176.300 0.456 0.000 1.026 305 R CA -0.441 55.921 56.100 0.437 0.000 1.087 305 R CB 1.612 32.102 30.300 0.316 0.000 1.132 305 R HN 0.486 nan 8.270 nan 0.000 0.531 306 G N -0.805 108.169 108.800 0.291 0.000 2.441 306 G HA2 0.484 4.444 3.960 -0.001 0.000 0.225 306 G HA3 0.484 4.444 3.960 -0.001 0.000 0.225 306 G C -1.966 172.821 174.900 -0.188 0.000 1.200 306 G CA -0.043 44.926 45.100 -0.218 0.000 0.947 306 G HN 0.721 nan 8.290 nan 0.000 0.484 307 A N -1.125 121.396 122.820 -0.498 0.000 2.572 307 A HA 0.842 5.162 4.320 -0.001 0.000 0.295 307 A C -0.526 176.897 177.584 -0.268 0.000 1.072 307 A CA -0.107 51.770 52.037 -0.266 0.000 0.691 307 A CB 1.533 20.319 19.000 -0.357 0.000 1.291 307 A HN 1.088 nan 8.150 nan 0.000 0.404 308 T N 1.727 116.206 114.554 -0.125 0.000 2.837 308 T HA 0.542 4.891 4.350 -0.001 0.000 0.285 308 T C -0.185 174.402 174.700 -0.188 0.000 0.984 308 T CA 0.177 62.207 62.100 -0.117 0.000 1.049 308 T CB 0.281 69.113 68.868 -0.061 0.000 0.947 308 T HN 0.392 nan 8.240 nan 0.000 0.472 309 I N 3.859 124.283 120.570 -0.243 0.000 2.312 309 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 309 I C -0.798 175.098 176.117 -0.369 0.000 1.008 309 I CA -0.777 60.284 61.300 -0.398 0.000 1.226 309 I CB 1.092 38.751 38.000 -0.569 0.000 1.371 309 I HN 0.226 nan 8.210 nan 0.000 0.468 310 L N 7.553 128.546 121.223 -0.384 0.000 2.295 310 L HA 0.483 4.823 4.340 -0.001 0.000 0.285 310 L C -0.442 176.129 176.870 -0.499 0.000 1.035 310 L CA -0.309 54.320 54.840 -0.352 0.000 0.806 310 L CB 1.434 43.361 42.059 -0.221 0.000 1.214 310 L HN 0.418 nan 8.230 nan 0.000 0.426 311 I N 2.517 122.685 120.570 -0.670 0.000 2.441 311 I HA 0.675 4.844 4.170 -0.001 0.000 0.295 311 I C 0.826 176.317 176.117 -1.043 0.000 0.994 311 I CA 0.457 61.261 61.300 -0.826 0.000 1.144 311 I CB 1.546 39.008 38.000 -0.897 0.000 1.314 311 I HN 0.686 nan 8.210 nan 0.000 0.445 312 G N 4.093 112.446 108.800 -0.746 0.000 2.176 312 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.232 312 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.232 312 G C 0.643 175.312 174.900 -0.386 0.000 0.986 312 G CA -0.201 44.504 45.100 -0.658 0.000 0.643 312 G HN 1.185 nan 8.290 nan 0.000 0.522 313 G N 0.629 109.242 108.800 -0.312 0.000 2.321 313 G HA2 0.529 4.488 3.960 -0.001 0.000 0.237 313 G HA3 0.529 4.488 3.960 -0.001 0.000 0.237 313 G C 0.171 174.947 174.900 -0.206 0.000 1.282 313 G CA 1.049 46.035 45.100 -0.188 0.000 0.886 313 G HN 1.354 nan 8.290 nan 0.000 0.528 314 K N 0.550 120.864 120.400 -0.144 0.000 2.607 314 K HA 0.683 5.002 4.320 -0.001 0.000 0.287 314 K C -0.251 176.297 176.600 -0.086 0.000 0.996 314 K CA -0.874 55.330 56.287 -0.139 0.000 0.876 314 K CB 0.869 33.270 32.500 -0.164 0.000 1.496 314 K HN 0.697 nan 8.250 nan 0.000 0.415 315 A N 1.141 123.916 122.820 -0.076 0.000 2.387 315 A HA 0.277 4.597 4.320 -0.001 0.000 0.251 315 A C -1.591 175.951 177.584 -0.070 0.000 1.113 315 A CA -0.869 51.128 52.037 -0.067 0.000 0.794 315 A CB -0.704 18.265 19.000 -0.052 0.000 1.069 315 A HN 0.671 nan 8.150 nan 0.000 0.506 316 P HA -0.095 nan 4.420 nan 0.000 0.216 316 P C 0.213 177.463 177.300 -0.083 0.000 1.153 316 P CA 0.914 63.903 63.100 -0.185 0.000 0.858 316 P CB -0.134 31.310 31.700 -0.426 0.000 0.789 317 F N -1.028 118.957 119.950 0.059 0.000 2.535 317 F HA -0.074 4.453 4.527 -0.001 0.000 0.332 317 F C 2.164 178.019 175.800 0.090 0.000 1.208 317 F CA -0.473 57.574 58.000 0.078 0.000 1.330 317 F CB -0.878 38.174 39.000 0.086 0.000 1.167 317 F HN -0.260 nan 8.300 nan 0.000 0.597 318 V N 0.322 120.463 119.914 0.379 0.000 2.477 318 V HA -0.460 3.660 4.120 -0.001 0.000 0.216 318 V C 1.658 177.904 176.094 0.253 0.000 0.995 318 V CA 2.523 64.995 62.300 0.287 0.000 1.088 318 V CB -1.290 30.642 31.823 0.182 0.000 0.980 318 V HN 0.855 nan 8.190 nan 0.000 0.487 319 E N 1.024 121.361 120.200 0.228 0.000 2.479 319 E HA 0.432 4.781 4.350 -0.001 0.000 0.193 319 E C 0.676 177.473 176.600 0.328 0.000 1.049 319 E CA 0.565 57.141 56.400 0.293 0.000 0.870 319 E CB 0.654 30.611 29.700 0.428 0.000 0.944 319 E HN 0.927 nan 8.360 nan 0.000 0.492 320 G N 0.812 109.742 108.800 0.217 0.000 2.402 320 G HA2 0.161 4.120 3.960 -0.001 0.000 0.666 320 G HA3 0.161 4.120 3.960 -0.001 0.000 0.666 320 G C -0.843 174.131 174.900 0.123 0.000 1.402 320 G CA -0.677 44.524 45.100 0.168 0.000 0.920 320 G HN 0.194 nan 8.290 nan 0.000 0.651 321 A N -0.150 122.703 122.820 0.054 0.000 2.462 321 A HA 0.703 5.023 4.320 -0.001 0.000 0.243 321 A C 0.407 178.039 177.584 0.079 0.000 1.076 321 A CA 0.216 52.266 52.037 0.021 0.000 0.773 321 A CB 0.830 19.820 19.000 -0.018 0.000 1.010 321 A HN 1.887 nan 8.150 nan 0.000 0.493 322 V N 3.784 123.725 119.914 0.045 0.000 2.638 322 V HA 0.317 4.437 4.120 -0.001 0.000 0.306 322 V C -0.235 175.893 176.094 0.057 0.000 1.052 322 V CA -0.266 62.094 62.300 0.101 0.000 0.885 322 V CB 1.672 33.535 31.823 0.068 0.000 0.999 322 V HN 0.769 nan 8.190 nan 0.000 0.424 323 I N 3.622 124.248 120.570 0.093 0.000 2.342 323 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 323 I C 1.267 177.459 176.117 0.124 0.000 1.010 323 I CA 0.021 61.361 61.300 0.066 0.000 1.308 323 I CB 1.301 39.337 38.000 0.059 0.000 1.400 323 I HN 0.782 nan 8.210 nan 0.000 0.488 324 G N 5.690 114.502 108.800 0.020 0.000 2.484 324 G HA2 0.103 4.062 3.960 -0.001 0.000 0.235 324 G HA3 0.103 4.062 3.960 -0.001 0.000 0.235 324 G C -0.928 174.014 174.900 0.070 0.000 1.282 324 G CA -0.314 44.749 45.100 -0.061 0.000 0.857 324 G HN 0.796 nan 8.290 nan 0.000 0.571 325 W N 0.566 121.819 121.300 -0.079 0.000 2.736 325 W HA 0.613 5.272 4.660 -0.001 0.000 0.355 325 W C -0.603 175.876 176.519 -0.066 0.000 1.102 325 W CA -1.582 55.733 57.345 -0.050 0.000 1.164 325 W CB 0.825 30.281 29.460 -0.007 0.000 1.422 325 W HN 0.377 nan 8.180 nan 0.000 0.572 326 V N 3.574 123.565 119.914 0.129 0.000 2.458 326 V HA 0.172 4.292 4.120 -0.001 0.000 0.287 326 V C 0.876 176.965 176.094 -0.008 0.000 1.009 326 V CA 1.166 63.473 62.300 0.012 0.000 1.091 326 V CB -0.154 31.704 31.823 0.058 0.000 0.960 326 V HN 0.919 nan 8.190 nan 0.000 0.476 327 A N 5.178 127.927 122.820 -0.118 0.000 1.963 327 A HA 0.397 4.717 4.320 -0.001 0.000 0.207 327 A C 0.650 178.240 177.584 0.010 0.000 1.243 327 A CA 0.372 52.408 52.037 -0.001 0.000 0.728 327 A CB 0.523 19.514 19.000 -0.015 0.000 0.895 327 A HN 0.606 nan 8.150 nan 0.000 0.467 328 V N 0.782 120.655 119.914 -0.069 0.000 2.398 328 V HA 0.259 4.378 4.120 -0.001 0.000 0.282 328 V C -2.226 173.838 176.094 -0.051 0.000 1.014 328 V CA -0.902 61.360 62.300 -0.063 0.000 0.838 328 V CB 1.627 33.386 31.823 -0.107 0.000 1.018 328 V HN 0.143 nan 8.190 nan 0.000 0.432 329 P HA -0.085 nan 4.420 nan 0.000 0.216 329 P C -0.127 177.242 177.300 0.115 0.000 1.150 329 P CA 1.440 64.561 63.100 0.037 0.000 0.837 329 P CB 0.206 31.934 31.700 0.046 0.000 0.786 330 F N -1.407 118.505 119.950 -0.063 0.000 2.605 330 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 330 F C -1.479 174.290 175.800 -0.050 0.000 1.159 330 F CA -1.073 56.895 58.000 -0.054 0.000 0.999 330 F CB 1.437 40.413 39.000 -0.041 0.000 1.258 330 F HN -0.423 nan 8.300 nan 0.000 0.464 331 V N 4.874 124.403 119.914 -0.642 0.000 2.962 331 V HA 0.578 4.698 4.120 -0.001 0.000 0.313 331 V C -1.040 174.628 176.094 -0.710 0.000 1.099 331 V CA -0.469 61.555 62.300 -0.460 0.000 0.971 331 V CB 2.303 33.972 31.823 -0.256 0.000 1.028 331 V HN 0.773 nan 8.190 nan 0.000 0.430 332 E N 2.614 122.600 120.200 -0.356 0.000 2.343 332 E HA 0.484 4.833 4.350 -0.001 0.000 0.269 332 E C -0.834 175.669 176.600 -0.162 0.000 1.047 332 E CA -0.136 56.129 56.400 -0.225 0.000 0.874 332 E CB 1.580 31.267 29.700 -0.022 0.000 1.033 332 E HN 0.438 nan 8.360 nan 0.000 0.409 333 V N 2.717 122.572 119.914 -0.098 0.000 2.266 333 V HA 0.265 4.384 4.120 -0.001 0.000 0.266 333 V C -0.533 175.662 176.094 0.169 0.000 1.036 333 V CA -0.419 61.886 62.300 0.009 0.000 0.828 333 V CB 0.231 31.900 31.823 -0.256 0.000 1.081 333 V HN 0.582 nan 8.190 nan 0.000 0.449 334 E N 2.302 122.553 120.200 0.085 0.000 2.224 334 E HA 0.380 4.730 4.350 -0.001 0.000 0.265 334 E C -0.409 175.904 176.600 -0.478 0.000 0.878 334 E CA -0.874 55.477 56.400 -0.082 0.000 0.759 334 E CB 2.201 31.871 29.700 -0.051 0.000 1.164 334 E HN 0.480 nan 8.360 nan 0.000 0.414 335 K N 3.560 123.458 120.400 -0.835 0.000 2.550 335 K HA -0.007 4.312 4.320 -0.001 0.000 0.280 335 K C -1.655 174.625 176.600 -0.533 0.000 0.987 335 K CA -0.568 55.035 56.287 -1.141 0.000 1.048 335 K CB 0.469 32.622 32.500 -0.579 0.000 0.879 335 K HN 0.235 nan 8.250 nan 0.000 0.491 336 P HA 0.065 nan 4.420 nan 0.000 0.249 336 P C -1.172 175.992 177.300 -0.227 0.000 1.583 336 P CA -0.192 62.678 63.100 -0.384 0.000 0.988 336 P CB -0.147 31.466 31.700 -0.144 0.000 1.530 337 Y N -1.213 119.070 120.300 -0.028 0.000 3.477 337 Y HA -0.229 4.320 4.550 -0.001 0.000 0.216 337 Y C 1.187 177.063 175.900 -0.040 0.000 1.296 337 Y CA 0.199 58.275 58.100 -0.039 0.000 1.535 337 Y CB -3.083 35.357 38.460 -0.033 0.000 1.482 337 Y HN 0.089 nan 8.280 nan 0.000 0.597 338 D N 0.687 121.104 120.400 0.029 0.000 2.144 338 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 338 D C 1.969 178.273 176.300 0.008 0.000 0.984 338 D CA 1.569 55.576 54.000 0.012 0.000 0.834 338 D CB -0.032 40.758 40.800 -0.017 0.000 0.955 338 D HN 0.773 nan 8.370 nan 0.000 0.465 339 E N 0.027 120.228 120.200 0.003 0.000 2.153 339 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 339 E C 2.197 178.787 176.600 -0.017 0.000 0.988 339 E CA 0.478 56.868 56.400 -0.016 0.000 0.811 339 E CB 0.035 29.721 29.700 -0.023 0.000 0.746 339 E HN 0.250 nan 8.360 nan 0.000 0.466 340 I N 0.635 121.212 120.570 0.012 0.000 2.286 340 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 340 I C 2.284 178.369 176.117 -0.054 0.000 1.104 340 I CA 0.945 62.255 61.300 0.015 0.000 1.397 340 I CB -0.077 37.947 38.000 0.040 0.000 1.072 340 I HN 0.002 nan 8.210 nan 0.000 0.417 341 K N 0.623 121.020 120.400 -0.005 0.000 2.057 341 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 341 K C 1.973 178.527 176.600 -0.077 0.000 1.049 341 K CA 1.426 57.720 56.287 0.011 0.000 0.931 341 K CB -0.179 32.382 32.500 0.102 0.000 0.714 341 K HN 0.346 nan 8.250 nan 0.000 0.440 342 E N 0.839 121.000 120.200 -0.064 0.000 2.038 342 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 342 E C 2.072 178.574 176.600 -0.162 0.000 1.000 342 E CA 1.284 57.632 56.400 -0.087 0.000 0.803 342 E CB -0.138 29.523 29.700 -0.066 0.000 0.750 342 E HN 0.266 nan 8.360 nan 0.000 0.448 343 I N 0.846 121.315 120.570 -0.168 0.000 2.142 343 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 343 I C 2.411 178.289 176.117 -0.398 0.000 1.078 343 I CA 0.955 62.138 61.300 -0.195 0.000 1.343 343 I CB -0.244 37.727 38.000 -0.048 0.000 1.046 343 I HN 0.125 nan 8.210 nan 0.000 0.405 344 L N 0.338 121.172 121.223 -0.650 0.000 2.013 344 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 344 L C 2.486 178.553 176.870 -1.339 0.000 1.073 344 L CA 1.718 55.738 54.840 -1.367 0.000 0.753 344 L CB -0.570 40.497 42.059 -1.654 0.000 0.890 344 L HN 0.276 nan 8.230 nan 0.000 0.432 345 E N -0.486 119.312 120.200 -0.671 0.000 2.152 345 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 345 E C 2.270 178.776 176.600 -0.155 0.000 0.983 345 E CA 0.859 57.095 56.400 -0.272 0.000 0.818 345 E CB -0.100 29.584 29.700 -0.027 0.000 0.758 345 E HN 0.498 nan 8.360 nan 0.000 0.467 346 A N 1.172 123.874 122.820 -0.197 0.000 1.877 346 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 346 A C 2.158 179.712 177.584 -0.050 0.000 1.186 346 A CA 1.050 53.019 52.037 -0.114 0.000 0.620 346 A CB -0.554 18.349 19.000 -0.162 0.000 0.822 346 A HN 0.133 nan 8.150 nan 0.000 0.443 347 I N -1.668 118.804 120.570 -0.162 0.000 2.179 347 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 347 I C 2.490 178.684 176.117 0.129 0.000 1.088 347 I CA 1.149 62.466 61.300 0.028 0.000 1.357 347 I CB -0.341 37.581 38.000 -0.129 0.000 1.051 347 I HN 0.497 nan 8.210 nan 0.000 0.409 348 W N 1.198 122.368 121.300 -0.217 0.000 2.358 348 W HA -0.160 4.500 4.660 -0.001 0.000 0.303 348 W C 2.364 178.822 176.519 -0.102 0.000 1.208 348 W CA 0.704 57.852 57.345 -0.327 0.000 1.274 348 W CB -1.314 27.797 29.460 -0.582 0.000 1.138 348 W HN 0.229 nan 8.180 nan 0.000 0.515 349 D N -1.204 119.325 120.400 0.215 0.000 2.117 349 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 349 D C 1.815 178.247 176.300 0.221 0.000 0.982 349 D CA 1.292 55.403 54.000 0.186 0.000 0.828 349 D CB -1.047 39.845 40.800 0.153 0.000 0.967 349 D HN 0.207 nan 8.370 nan 0.000 0.464 350 W N 0.538 121.883 121.300 0.075 0.000 2.358 350 W HA -0.175 4.485 4.660 -0.001 0.000 0.303 350 W C 2.087 178.705 176.519 0.166 0.000 1.208 350 W CA 0.837 58.239 57.345 0.096 0.000 1.274 350 W CB -0.666 28.844 29.460 0.084 0.000 1.138 350 W HN 0.090 nan 8.180 nan 0.000 0.515 351 W N 1.655 122.842 121.300 -0.187 0.000 2.418 351 W HA -0.083 4.576 4.660 -0.001 0.000 0.292 351 W C 1.948 178.319 176.519 -0.246 0.000 1.213 351 W CA 2.048 59.163 57.345 -0.385 0.000 1.283 351 W CB -0.923 28.396 29.460 -0.234 0.000 1.119 351 W HN -0.068 nan 8.180 nan 0.000 0.542 352 D N 0.069 120.333 120.400 -0.226 0.000 2.178 352 D HA -0.242 4.398 4.640 -0.001 0.000 0.202 352 D C 1.910 178.115 176.300 -0.159 0.000 0.974 352 D CA 1.745 55.583 54.000 -0.270 0.000 0.841 352 D CB -0.106 40.654 40.800 -0.068 0.000 0.953 352 D HN 0.248 nan 8.370 nan 0.000 0.478 353 E N 0.031 120.177 120.200 -0.090 0.000 2.076 353 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 353 E C 1.529 178.071 176.600 -0.098 0.000 0.979 353 E CA 1.218 57.588 56.400 -0.050 0.000 0.807 353 E CB 0.064 29.785 29.700 0.036 0.000 0.761 353 E HN 0.196 nan 8.360 nan 0.000 0.454 354 E N -0.206 119.876 120.200 -0.197 0.000 2.372 354 E HA 0.178 4.528 4.350 -0.001 0.000 0.201 354 E C 0.647 177.138 176.600 -0.182 0.000 0.938 354 E CA 0.563 56.844 56.400 -0.198 0.000 0.944 354 E CB 0.095 29.598 29.700 -0.329 0.000 0.937 354 E HN 0.195 nan 8.360 nan 0.000 0.495 355 G N 2.070 110.731 108.800 -0.232 0.000 2.432 355 G HA2 0.055 4.015 3.960 -0.001 0.000 0.239 355 G HA3 0.055 4.015 3.960 -0.001 0.000 0.239 355 G C -0.021 174.815 174.900 -0.107 0.000 1.291 355 G CA -0.164 44.840 45.100 -0.161 0.000 0.863 355 G HN -0.059 nan 8.290 nan 0.000 0.560 356 K N 0.572 120.956 120.400 -0.027 0.000 2.138 356 K HA 0.178 4.497 4.320 -0.001 0.000 0.251 356 K C 0.097 176.710 176.600 0.022 0.000 1.015 356 K CA -0.577 55.719 56.287 0.016 0.000 0.917 356 K CB 0.832 33.358 32.500 0.044 0.000 1.021 356 K HN 0.398 nan 8.250 nan 0.000 0.485 357 F N 2.382 122.275 119.950 -0.096 0.000 2.580 357 F HA -0.151 4.376 4.527 -0.001 0.000 0.398 357 F C 0.586 176.289 175.800 -0.162 0.000 1.023 357 F CA 0.855 58.782 58.000 -0.123 0.000 1.188 357 F CB -0.127 38.807 39.000 -0.110 0.000 1.005 357 F HN 0.591 nan 8.300 nan 0.000 0.546 358 R N 2.295 122.308 120.500 -0.811 0.000 3.770 358 R HA -0.259 4.080 4.340 -0.001 0.000 0.305 358 R C -0.227 175.848 176.300 -0.375 0.000 1.184 358 R CA 1.060 56.534 56.100 -1.043 0.000 0.823 358 R CB -1.652 27.880 30.300 -1.280 0.000 1.285 358 R HN 0.793 nan 8.270 nan 0.000 0.499 359 E N 1.374 121.566 120.200 -0.013 0.000 2.174 359 E HA 0.181 4.531 4.350 -0.001 0.000 0.282 359 E C -0.032 176.847 176.600 0.466 0.000 0.992 359 E CA -0.747 55.768 56.400 0.192 0.000 0.803 359 E CB 0.717 30.505 29.700 0.147 0.000 1.090 359 E HN 0.019 nan 8.360 nan 0.000 0.396 360 R N 3.264 123.968 120.500 0.340 0.000 2.637 360 R HA 0.102 4.441 4.340 -0.001 0.000 0.269 360 R C 1.190 177.436 176.300 -0.090 0.000 1.089 360 R CA -0.314 55.881 56.100 0.158 0.000 1.177 360 R CB 0.288 30.572 30.300 -0.026 0.000 1.091 360 R HN 0.704 nan 8.270 nan 0.000 0.540 361 I N 1.710 121.998 120.570 -0.470 0.000 2.226 361 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 361 I C 2.005 177.912 176.117 -0.349 0.000 1.100 361 I CA 2.029 62.995 61.300 -0.557 0.000 1.374 361 I CB -0.826 36.816 38.000 -0.596 0.000 1.057 361 I HN 0.844 nan 8.210 nan 0.000 0.413 362 G N -0.254 108.300 108.800 -0.410 0.000 2.469 362 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 362 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 362 G C 1.555 176.141 174.900 -0.523 0.000 1.150 362 G CA 1.108 45.934 45.100 -0.456 0.000 0.763 362 G HN 0.545 nan 8.290 nan 0.000 0.561 363 E N -0.314 119.661 120.200 -0.375 0.000 2.072 363 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 363 E C 2.395 179.016 176.600 0.034 0.000 0.982 363 E CA 0.613 56.909 56.400 -0.174 0.000 0.803 363 E CB -0.207 29.475 29.700 -0.031 0.000 0.755 363 E HN 0.326 nan 8.360 nan 0.000 0.453 364 L N 1.403 122.632 121.223 0.011 0.000 2.042 364 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 364 L C 2.034 179.002 176.870 0.163 0.000 1.076 364 L CA 1.630 56.494 54.840 0.040 0.000 0.749 364 L CB -0.239 41.773 42.059 -0.078 0.000 0.893 364 L HN 0.116 nan 8.230 nan 0.000 0.432 365 I N -2.242 118.441 120.570 0.187 0.000 2.252 365 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 365 I C 2.120 178.487 176.117 0.417 0.000 1.102 365 I CA 0.968 62.481 61.300 0.354 0.000 1.385 365 I CB -0.584 37.534 38.000 0.197 0.000 1.064 365 I HN 0.370 nan 8.210 nan 0.000 0.414 366 W N 1.366 122.762 121.300 0.160 0.000 2.338 366 W HA -0.173 4.487 4.660 -0.001 0.000 0.304 366 W C 2.837 179.402 176.519 0.076 0.000 1.212 366 W CA 1.136 58.523 57.345 0.070 0.000 1.264 366 W CB -0.953 28.529 29.460 0.035 0.000 1.142 366 W HN 0.158 nan 8.180 nan 0.000 0.512 367 R N 0.482 121.178 120.500 0.327 0.000 2.073 367 R HA -0.102 4.238 4.340 -0.001 0.000 0.229 367 R C 2.011 178.421 176.300 0.184 0.000 1.120 367 R CA 1.275 57.502 56.100 0.213 0.000 0.967 367 R CB -0.150 30.252 30.300 0.169 0.000 0.862 367 R HN -0.184 nan 8.270 nan 0.000 0.436 368 K N -0.258 120.288 120.400 0.243 0.000 2.314 368 K HA 0.179 4.499 4.320 -0.001 0.000 0.198 368 K C 0.498 177.218 176.600 0.201 0.000 1.045 368 K CA 0.867 57.307 56.287 0.254 0.000 0.988 368 K CB 0.651 33.438 32.500 0.479 0.000 0.783 368 K HN 0.430 nan 8.250 nan 0.000 0.484 369 G N 1.201 110.138 108.800 0.229 0.000 2.699 369 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.686 369 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.686 369 G C 0.237 175.270 174.900 0.222 0.000 1.301 369 G CA -0.099 45.107 45.100 0.176 0.000 0.816 369 G HN 0.054 nan 8.290 nan 0.000 0.595 370 M N 0.316 120.033 119.600 0.194 0.000 2.419 370 M HA 0.164 4.644 4.480 -0.001 0.000 0.264 370 M C 2.365 178.768 176.300 0.170 0.000 1.082 370 M CA 1.834 57.281 55.300 0.245 0.000 1.119 370 M CB -0.366 32.363 32.600 0.215 0.000 1.398 370 M HN 0.642 nan 8.290 nan 0.000 0.453 371 R N -0.351 120.196 120.500 0.079 0.000 2.066 371 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 371 R C 2.100 178.371 176.300 -0.047 0.000 1.131 371 R CA 1.905 58.010 56.100 0.007 0.000 0.955 371 R CB -0.311 29.978 30.300 -0.020 0.000 0.851 371 R HN 0.540 nan 8.270 nan 0.000 0.432 372 E N -0.334 119.843 120.200 -0.037 0.000 2.058 372 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 372 E C 1.808 178.180 176.600 -0.379 0.000 0.997 372 E CA 1.526 57.843 56.400 -0.139 0.000 0.801 372 E CB -0.321 29.386 29.700 0.011 0.000 0.746 372 E HN 0.308 nan 8.360 nan 0.000 0.450 373 F N 1.324 121.011 119.950 -0.438 0.000 2.063 373 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 373 F C 1.897 177.469 175.800 -0.380 0.000 1.109 373 F CA 1.726 59.388 58.000 -0.563 0.000 1.212 373 F CB -0.374 38.540 39.000 -0.144 0.000 0.973 373 F HN 0.045 nan 8.300 nan 0.000 0.480 374 L N -0.376 120.676 121.223 -0.285 0.000 2.046 374 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 374 L C 2.402 179.070 176.870 -0.336 0.000 1.077 374 L CA 1.312 55.964 54.840 -0.313 0.000 0.747 374 L CB -0.638 41.370 42.059 -0.085 0.000 0.896 374 L HN 0.035 nan 8.230 nan 0.000 0.432 375 K N -0.212 120.013 120.400 -0.291 0.000 2.097 375 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 375 K C 1.961 178.364 176.600 -0.328 0.000 1.050 375 K CA 0.822 56.955 56.287 -0.257 0.000 0.938 375 K CB -0.850 31.532 32.500 -0.197 0.000 0.718 375 K HN 0.020 nan 8.250 nan 0.000 0.442 376 V N 1.876 121.493 119.914 -0.495 0.000 2.287 376 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 376 V C 1.889 177.734 176.094 -0.415 0.000 1.053 376 V CA 2.038 64.029 62.300 -0.516 0.000 1.027 376 V CB -0.584 30.732 31.823 -0.846 0.000 0.646 376 V HN 0.406 nan 8.190 nan 0.000 0.447 377 I N -1.220 119.036 120.570 -0.524 0.000 3.810 377 I HA 0.460 4.629 4.170 -0.001 0.000 0.322 377 I C 1.303 177.251 176.117 -0.282 0.000 1.288 377 I CA 0.530 61.584 61.300 -0.411 0.000 1.143 377 I CB -0.799 36.883 38.000 -0.531 0.000 1.012 377 I HN 0.287 nan 8.210 nan 0.000 0.423 378 G N 2.267 110.916 108.800 -0.252 0.000 2.390 378 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.299 378 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.299 378 G C 0.113 174.927 174.900 -0.142 0.000 1.002 378 G CA 0.110 45.108 45.100 -0.171 0.000 0.979 378 G HN 0.505 nan 8.290 nan 0.000 0.513 379 R N -0.426 119.977 120.500 -0.162 0.000 2.873 379 R HA 0.547 4.887 4.340 -0.001 0.000 0.264 379 R C 0.110 176.357 176.300 -0.089 0.000 1.026 379 R CA -0.820 55.213 56.100 -0.112 0.000 1.002 379 R CB 1.126 31.357 30.300 -0.115 0.000 1.174 379 R HN 0.345 nan 8.270 nan 0.000 0.488 380 E N 0.598 120.766 120.200 -0.054 0.000 2.250 380 E HA 0.378 4.727 4.350 -0.001 0.000 0.269 380 E C -0.419 176.171 176.600 -0.017 0.000 1.018 380 E CA -0.749 55.630 56.400 -0.036 0.000 0.873 380 E CB 1.469 31.154 29.700 -0.026 0.000 1.134 380 E HN 0.602 nan 8.360 nan 0.000 0.403 381 A N 2.008 124.823 122.820 -0.008 0.000 2.520 381 A HA 0.042 4.361 4.320 -0.001 0.000 0.245 381 A C 0.065 177.656 177.584 0.012 0.000 1.072 381 A CA 0.277 52.321 52.037 0.012 0.000 0.761 381 A CB 0.109 19.114 19.000 0.009 0.000 1.004 381 A HN 0.486 nan 8.150 nan 0.000 0.499 382 D N 2.027 122.442 120.400 0.025 0.000 2.619 382 D HA 0.205 4.845 4.640 -0.001 0.000 0.241 382 D C 0.895 177.208 176.300 0.022 0.000 1.087 382 D CA -0.499 53.512 54.000 0.018 0.000 0.851 382 D CB 2.176 42.987 40.800 0.019 0.000 1.474 382 D HN 0.233 nan 8.370 nan 0.000 0.478 383 V N 4.758 124.679 119.914 0.011 0.000 2.568 383 V HA -0.221 3.898 4.120 -0.001 0.000 0.253 383 V C 1.997 178.098 176.094 0.012 0.000 1.072 383 V CA 1.853 64.157 62.300 0.008 0.000 1.084 383 V CB -0.317 31.505 31.823 -0.002 0.000 0.676 383 V HN 0.502 nan 8.190 nan 0.000 0.469 384 R N -0.784 119.724 120.500 0.014 0.000 2.328 384 R HA 0.005 4.344 4.340 -0.001 0.000 0.207 384 R C 2.041 178.366 176.300 0.042 0.000 1.056 384 R CA 1.284 57.394 56.100 0.017 0.000 1.016 384 R CB -0.330 29.974 30.300 0.007 0.000 0.872 384 R HN 0.496 nan 8.270 nan 0.000 0.471 385 M N 0.194 119.831 119.600 0.062 0.000 2.419 385 M HA -0.003 4.476 4.480 -0.001 0.000 0.264 385 M C 0.524 176.886 176.300 0.103 0.000 1.082 385 M CA 0.558 55.929 55.300 0.119 0.000 1.119 385 M CB 0.460 33.145 32.600 0.143 0.000 1.398 385 M HN -0.015 nan 8.290 nan 0.000 0.453 386 V N -2.944 116.997 119.914 0.046 0.000 2.769 386 V HA 0.354 4.473 4.120 -0.001 0.000 0.312 386 V C 0.612 176.707 176.094 0.002 0.000 1.058 386 V CA -0.998 61.307 62.300 0.010 0.000 0.952 386 V CB 1.781 33.597 31.823 -0.012 0.000 1.019 386 V HN 0.100 nan 8.190 nan 0.000 0.445 387 K N 1.520 121.911 120.400 -0.014 0.000 2.228 387 K HA 0.469 4.789 4.320 -0.001 0.000 0.202 387 K C 0.555 177.141 176.600 -0.024 0.000 1.051 387 K CA 1.309 57.586 56.287 -0.017 0.000 0.960 387 K CB 0.473 32.959 32.500 -0.023 0.000 0.743 387 K HN 1.018 nan 8.250 nan 0.000 0.458 388 A N 1.377 124.178 122.820 -0.032 0.000 2.589 388 A HA 0.472 4.791 4.320 -0.001 0.000 0.296 388 A C -2.824 174.738 177.584 -0.036 0.000 1.062 388 A CA -1.339 50.678 52.037 -0.033 0.000 0.686 388 A CB 0.866 19.844 19.000 -0.037 0.000 1.282 388 A HN -0.138 nan 8.150 nan 0.000 0.404 389 P HA 0.308 nan 4.420 nan 0.000 0.271 389 P C -0.239 177.035 177.300 -0.044 0.000 1.233 389 P CA -0.349 62.730 63.100 -0.035 0.000 0.789 389 P CB 0.343 32.024 31.700 -0.031 0.000 0.951 390 R N 1.515 121.988 120.500 -0.046 0.000 2.698 390 R HA 0.039 4.379 4.340 -0.001 0.000 0.266 390 R C 0.376 176.644 176.300 -0.054 0.000 1.026 390 R CA -0.059 56.012 56.100 -0.050 0.000 1.102 390 R CB -0.271 30.003 30.300 -0.043 0.000 0.978 390 R HN 0.398 nan 8.270 nan 0.000 0.436 391 N N 1.010 119.678 118.700 -0.052 0.000 2.295 391 N HA -0.036 4.704 4.740 -0.001 0.000 0.221 391 N C -1.351 174.118 175.510 -0.069 0.000 1.129 391 N CA -0.500 52.517 53.050 -0.055 0.000 0.836 391 N CB -0.280 38.180 38.487 -0.045 0.000 1.040 391 N HN 0.823 nan 8.380 nan 0.000 0.494 392 N N -1.940 116.704 118.700 -0.094 0.000 2.484 392 N HA 0.433 5.172 4.740 -0.001 0.000 0.269 392 N C -2.938 172.393 175.510 -0.299 0.000 1.237 392 N CA -1.316 51.619 53.050 -0.192 0.000 0.838 392 N CB 1.815 40.276 38.487 -0.043 0.000 1.593 392 N HN -0.251 nan 8.380 nan 0.000 0.485 393 P HA 0.240 nan 4.420 nan 0.000 0.263 393 P C -0.906 176.150 177.300 -0.407 0.000 1.448 393 P CA 0.013 62.850 63.100 -0.438 0.000 0.983 393 P CB -0.350 31.096 31.700 -0.425 0.000 1.481 394 F N 0.810 120.729 119.950 -0.051 0.000 2.640 394 F HA 0.320 4.847 4.527 -0.001 0.000 0.354 394 F C 1.067 176.769 175.800 -0.163 0.000 1.213 394 F CA -0.582 57.355 58.000 -0.105 0.000 1.314 394 F CB -0.366 38.566 39.000 -0.114 0.000 1.679 394 F HN -0.256 nan 8.300 nan 0.000 0.622 395 M N 0.956 120.552 119.600 -0.007 0.000 2.277 395 M HA 0.349 4.828 4.480 -0.001 0.000 0.350 395 M C -0.578 175.626 176.300 -0.160 0.000 1.180 395 M CA -0.431 54.806 55.300 -0.104 0.000 1.103 395 M CB 1.107 33.570 32.600 -0.228 0.000 1.577 395 M HN 0.128 nan 8.290 nan 0.000 0.459 396 F N 1.922 121.818 119.950 -0.092 0.000 2.410 396 F HA 0.427 4.953 4.527 -0.001 0.000 0.348 396 F C -0.472 175.200 175.800 -0.214 0.000 1.106 396 F CA 0.059 58.043 58.000 -0.027 0.000 1.163 396 F CB 0.546 39.538 39.000 -0.013 0.000 1.129 396 F HN 0.307 nan 8.300 nan 0.000 0.516 397 F N 1.259 121.315 119.950 0.176 0.000 2.480 397 F HA 0.370 4.896 4.527 -0.001 0.000 0.329 397 F C 0.238 176.076 175.800 0.064 0.000 1.091 397 F CA -1.006 57.052 58.000 0.096 0.000 0.972 397 F CB 1.315 40.350 39.000 0.059 0.000 1.150 397 F HN 0.417 nan 8.300 nan 0.000 0.467 398 E N 1.883 122.184 120.200 0.167 0.000 2.343 398 E HA 0.152 4.502 4.350 -0.001 0.000 0.269 398 E C 0.697 177.281 176.600 -0.026 0.000 1.047 398 E CA -0.294 56.127 56.400 0.034 0.000 0.874 398 E CB 1.002 30.696 29.700 -0.010 0.000 1.033 398 E HN 0.555 nan 8.360 nan 0.000 0.409 399 K N 1.535 121.795 120.400 -0.234 0.000 2.089 399 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 399 K C 1.295 177.774 176.600 -0.201 0.000 1.048 399 K CA 2.214 58.192 56.287 -0.515 0.000 0.926 399 K CB -0.169 31.570 32.500 -1.268 0.000 0.714 399 K HN 0.578 nan 8.250 nan 0.000 0.448 400 D N 0.059 120.387 120.400 -0.121 0.000 2.371 400 D HA -0.110 4.529 4.640 -0.001 0.000 0.221 400 D C 1.059 177.402 176.300 0.072 0.000 0.986 400 D CA 0.668 54.679 54.000 0.019 0.000 0.899 400 D CB 0.055 40.858 40.800 0.005 0.000 0.902 400 D HN 0.283 nan 8.370 nan 0.000 0.530 401 E N -0.080 120.170 120.200 0.083 0.000 2.435 401 E HA 0.109 4.459 4.350 -0.001 0.000 0.195 401 E C 0.375 177.042 176.600 0.112 0.000 1.029 401 E CA -0.046 56.426 56.400 0.121 0.000 0.865 401 E CB 0.299 30.119 29.700 0.200 0.000 0.833 401 E HN 0.417 nan 8.360 nan 0.000 0.510 402 L N 1.825 123.123 121.223 0.125 0.000 2.395 402 L HA 0.175 4.515 4.340 -0.001 0.000 0.269 402 L C 0.531 177.477 176.870 0.126 0.000 1.133 402 L CA -0.657 54.255 54.840 0.119 0.000 0.812 402 L CB 0.494 42.673 42.059 0.200 0.000 1.125 402 L HN -0.138 nan 8.230 nan 0.000 0.452 403 K N 2.349 122.797 120.400 0.080 0.000 2.379 403 K HA 0.240 4.560 4.320 -0.001 0.000 0.284 403 K C -2.192 174.463 176.600 0.091 0.000 1.044 403 K CA -1.664 54.665 56.287 0.070 0.000 0.974 403 K CB 0.192 32.711 32.500 0.033 0.000 0.962 403 K HN 0.250 nan 8.250 nan 0.000 0.474 404 P HA -0.047 nan 4.420 nan 0.000 0.262 404 P C -0.477 176.840 177.300 0.029 0.000 1.182 404 P CA 0.444 63.573 63.100 0.048 0.000 0.761 404 P CB 0.481 32.199 31.700 0.030 0.000 0.795 405 S N 1.141 116.851 115.700 0.017 0.000 2.625 405 S HA 0.650 5.120 4.470 -0.001 0.000 0.271 405 S C 0.921 175.527 174.600 0.010 0.000 1.161 405 S CA -0.260 57.956 58.200 0.027 0.000 0.820 405 S CB 1.339 64.578 63.200 0.065 0.000 1.137 405 S HN 0.277 nan 8.310 nan 0.000 0.470 406 A N 0.554 123.388 122.820 0.025 0.000 1.917 406 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 406 A C 1.799 179.397 177.584 0.024 0.000 1.182 406 A CA 2.036 54.081 52.037 0.013 0.000 0.633 406 A CB -1.420 17.598 19.000 0.030 0.000 0.819 406 A HN 1.016 nan 8.150 nan 0.000 0.448 407 Y N 1.496 121.770 120.300 -0.043 0.000 2.200 407 Y HA -0.210 4.339 4.550 -0.001 0.000 0.290 407 Y C 3.014 178.875 175.900 -0.067 0.000 1.137 407 Y CA 2.489 60.568 58.100 -0.035 0.000 1.163 407 Y CB -0.503 37.952 38.460 -0.007 0.000 0.988 407 Y HN 0.488 nan 8.280 nan 0.000 0.518 408 T N -2.364 112.207 114.554 0.028 0.000 2.833 408 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 408 T C 1.606 176.047 174.700 -0.431 0.000 1.054 408 T CA 1.440 63.425 62.100 -0.191 0.000 1.135 408 T CB -0.272 68.526 68.868 -0.116 0.000 0.869 408 T HN 0.283 nan 8.240 nan 0.000 0.466 409 E N 1.122 121.153 120.200 -0.282 0.000 2.106 409 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 409 E C 2.405 178.855 176.600 -0.250 0.000 0.984 409 E CA 0.753 56.991 56.400 -0.269 0.000 0.806 409 E CB -0.247 29.354 29.700 -0.165 0.000 0.750 409 E HN 0.562 nan 8.360 nan 0.000 0.458 410 E N 0.872 120.923 120.200 -0.249 0.000 2.058 410 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 410 E C 2.396 178.829 176.600 -0.278 0.000 0.997 410 E CA 0.532 56.775 56.400 -0.263 0.000 0.801 410 E CB -0.271 29.223 29.700 -0.344 0.000 0.746 410 E HN 0.271 nan 8.360 nan 0.000 0.450 411 L N 0.666 121.683 121.223 -0.343 0.000 2.042 411 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 411 L C 2.545 179.321 176.870 -0.156 0.000 1.076 411 L CA 1.355 56.067 54.840 -0.213 0.000 0.749 411 L CB -0.329 41.666 42.059 -0.107 0.000 0.893 411 L HN 0.067 nan 8.230 nan 0.000 0.432 412 K N 0.070 120.288 120.400 -0.303 0.000 2.026 412 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 412 K C 2.178 178.701 176.600 -0.128 0.000 1.048 412 K CA 1.392 57.535 56.287 -0.240 0.000 0.929 412 K CB -0.122 32.142 32.500 -0.394 0.000 0.713 412 K HN 0.029 nan 8.250 nan 0.000 0.439 413 K N 0.870 121.184 120.400 -0.142 0.000 2.113 413 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 413 K C 2.014 178.575 176.600 -0.064 0.000 1.047 413 K CA 1.343 57.573 56.287 -0.096 0.000 0.928 413 K CB 0.176 32.614 32.500 -0.103 0.000 0.716 413 K HN -0.016 nan 8.250 nan 0.000 0.446 414 R N -1.467 118.993 120.500 -0.066 0.000 2.161 414 R HA 0.112 4.452 4.340 -0.001 0.000 0.213 414 R C 1.046 177.342 176.300 -0.006 0.000 1.055 414 R CA 1.029 57.108 56.100 -0.036 0.000 0.996 414 R CB -0.216 30.059 30.300 -0.042 0.000 0.901 414 R HN 0.436 nan 8.270 nan 0.000 0.456 415 G N 1.452 110.257 108.800 0.007 0.000 2.215 415 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.198 415 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.198 415 G C 0.259 175.204 174.900 0.075 0.000 1.047 415 G CA 0.543 45.669 45.100 0.042 0.000 0.747 415 G HN 0.297 nan 8.290 nan 0.000 0.495 416 M N -3.608 116.051 119.600 0.099 0.000 2.319 416 M HA 0.916 5.395 4.480 -0.001 0.000 0.221 416 M C 0.759 177.236 176.300 0.295 0.000 0.950 416 M CA -0.505 54.883 55.300 0.147 0.000 1.828 416 M CB 0.406 33.071 32.600 0.108 0.000 1.172 416 M HN 0.964 nan 8.290 nan 0.000 0.898 417 W N 0.000 121.320 121.300 0.033 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.375 57.345 0.050 0.000 1.226 417 W CB 0.000 29.480 29.460 0.034 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535