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 1wke_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFAECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.019 0.000 0.893 11 R CA 0.000 56.102 56.100 0.004 0.000 0.921 11 R CB 0.000 30.300 30.300 0.001 0.000 0.687 12 P HA 0.086 nan 4.420 nan 0.000 0.274 12 P C -0.266 177.083 177.300 0.082 0.000 1.256 12 P CA -0.241 62.889 63.100 0.051 0.000 0.795 12 P CB 0.827 32.557 31.700 0.050 0.000 1.038 13 R N -0.096 120.476 120.500 0.119 0.000 2.092 13 R HA 0.011 4.405 4.340 0.090 0.000 0.231 13 R C -0.316 176.156 176.300 0.287 0.000 1.119 13 R CA 0.965 57.166 56.100 0.169 0.000 0.970 13 R CB -0.033 30.368 30.300 0.167 0.000 0.864 13 R HN 0.513 nan 8.270 nan 0.000 0.440 14 F N -0.549 119.454 119.950 0.088 0.000 2.651 14 F HA 0.296 4.877 4.527 0.090 0.000 0.327 14 F C -1.693 174.171 175.800 0.107 0.000 1.133 14 F CA -0.548 57.517 58.000 0.107 0.000 1.076 14 F CB 1.980 41.057 39.000 0.129 0.000 1.315 14 F HN -0.166 nan 8.300 nan 0.000 0.499 15 S N 6.275 121.815 115.700 -0.266 0.000 2.689 15 S HA 0.553 5.078 4.470 0.090 0.000 0.274 15 S C -2.047 172.433 174.600 -0.199 0.000 1.176 15 S CA -0.353 57.776 58.200 -0.118 0.000 1.014 15 S CB 0.548 63.723 63.200 -0.043 0.000 1.071 15 S HN 0.540 nan 8.310 nan 0.000 0.478 16 F N 4.464 124.262 119.950 -0.255 0.000 2.411 16 F HA 0.731 5.312 4.527 0.090 0.000 0.352 16 F C -0.379 175.363 175.800 -0.098 0.000 1.123 16 F CA -0.583 57.294 58.000 -0.206 0.000 1.044 16 F CB 1.506 40.439 39.000 -0.112 0.000 1.135 16 F HN 0.425 nan 8.300 nan 0.000 0.461 17 S N 7.109 122.490 115.700 -0.531 0.000 2.519 17 S HA 0.594 5.118 4.470 0.090 0.000 0.309 17 S C -0.494 173.686 174.600 -0.700 0.000 1.100 17 S CA -0.606 57.287 58.200 -0.511 0.000 1.059 17 S CB 1.334 64.383 63.200 -0.251 0.000 1.008 17 S HN 0.525 nan 8.310 nan 0.000 0.478 18 I N 2.757 122.959 120.570 -0.614 0.000 2.304 18 I HA 0.303 4.527 4.170 0.090 0.000 0.291 18 I C 1.111 177.081 176.117 -0.244 0.000 1.018 18 I CA -0.384 60.648 61.300 -0.447 0.000 1.260 18 I CB 1.296 39.086 38.000 -0.350 0.000 1.390 18 I HN 0.864 nan 8.210 nan 0.000 0.475 19 A N 5.368 128.076 122.820 -0.187 0.000 2.030 19 A HA 0.616 4.990 4.320 0.090 0.000 0.215 19 A C 0.976 178.503 177.584 -0.095 0.000 1.164 19 A CA 0.859 52.822 52.037 -0.125 0.000 0.697 19 A CB 0.161 19.099 19.000 -0.103 0.000 0.827 19 A HN 0.721 nan 8.150 nan 0.000 0.457 20 A N -0.999 121.765 122.820 -0.095 0.000 2.606 20 A HA 0.774 5.148 4.320 0.090 0.000 0.293 20 A C -0.720 176.825 177.584 -0.066 0.000 1.082 20 A CA -0.787 51.208 52.037 -0.070 0.000 0.685 20 A CB 1.107 20.071 19.000 -0.060 0.000 1.284 20 A HN 0.287 nan 8.150 nan 0.000 0.408 21 R N 0.024 120.499 120.500 -0.043 0.000 2.740 21 R HA 0.704 5.098 4.340 0.090 0.000 0.273 21 R C -1.402 174.895 176.300 -0.004 0.000 0.998 21 R CA -0.688 55.395 56.100 -0.029 0.000 0.900 21 R CB 2.539 32.830 30.300 -0.015 0.000 1.223 21 R HN 0.771 nan 8.270 nan 0.000 0.466 22 E N 0.924 121.133 120.200 0.016 0.000 2.378 22 E HA 0.309 4.713 4.350 0.090 0.000 0.282 22 E C -0.050 176.601 176.600 0.084 0.000 0.910 22 E CA 0.189 56.626 56.400 0.061 0.000 0.816 22 E CB 1.144 30.909 29.700 0.107 0.000 1.359 22 E HN 0.806 nan 8.360 nan 0.000 0.397 23 G N 4.509 113.350 108.800 0.068 0.000 2.561 23 G HA2 -0.391 3.623 3.960 0.090 0.000 0.289 23 G HA3 -0.391 3.623 3.960 0.090 0.000 0.289 23 G C 0.647 175.584 174.900 0.060 0.000 1.169 23 G CA 0.499 45.640 45.100 0.068 0.000 0.980 23 G HN 0.557 nan 8.290 nan 0.000 0.550 24 K N 1.396 121.837 120.400 0.069 0.000 2.400 24 K HA 0.494 4.868 4.320 0.090 0.000 0.194 24 K C 1.407 178.043 176.600 0.061 0.000 1.033 24 K CA 0.556 56.880 56.287 0.063 0.000 1.021 24 K CB 0.227 32.762 32.500 0.057 0.000 0.808 24 K HN 0.770 nan 8.250 nan 0.000 0.505 25 A N 2.836 125.687 122.820 0.051 0.000 2.407 25 A HA 0.253 4.628 4.320 0.090 0.000 0.248 25 A C 0.106 177.654 177.584 -0.059 0.000 1.082 25 A CA -0.247 51.770 52.037 -0.033 0.000 0.785 25 A CB 0.290 19.200 19.000 -0.151 0.000 1.020 25 A HN 0.255 nan 8.150 nan 0.000 0.489 26 R N 0.540 120.992 120.500 -0.080 0.000 2.680 26 R HA 0.712 5.107 4.340 0.090 0.000 0.269 26 R C -1.522 174.734 176.300 -0.074 0.000 1.026 26 R CA -0.379 55.682 56.100 -0.065 0.000 0.889 26 R CB 1.102 31.392 30.300 -0.017 0.000 1.241 26 R HN 0.602 nan 8.270 nan 0.000 0.463 27 T N -0.261 114.242 114.554 -0.085 0.000 2.893 27 T HA 0.801 5.205 4.350 0.090 0.000 0.291 27 T C -0.479 174.171 174.700 -0.083 0.000 1.028 27 T CA 0.265 62.322 62.100 -0.072 0.000 0.995 27 T CB 1.617 70.423 68.868 -0.102 0.000 1.051 27 T HN 0.913 nan 8.240 nan 0.000 0.470 28 G N 1.713 110.483 108.800 -0.050 0.000 2.529 28 G HA2 0.636 4.650 3.960 0.090 0.000 0.238 28 G HA3 0.636 4.650 3.960 0.090 0.000 0.238 28 G C -0.849 174.034 174.900 -0.028 0.000 1.207 28 G CA 0.055 45.085 45.100 -0.116 0.000 0.928 28 G HN 1.155 nan 8.290 nan 0.000 0.495 29 T N -1.918 112.607 114.554 -0.048 0.000 2.868 29 T HA 0.725 5.129 4.350 0.090 0.000 0.306 29 T C -1.139 173.615 174.700 0.089 0.000 1.224 29 T CA -0.586 61.531 62.100 0.028 0.000 1.012 29 T CB 1.953 70.805 68.868 -0.027 0.000 1.221 29 T HN 0.631 nan 8.240 nan 0.000 0.499 30 I N 1.363 121.968 120.570 0.059 0.000 2.418 30 I HA 0.378 4.603 4.170 0.090 0.000 0.287 30 I C -0.134 175.915 176.117 -0.114 0.000 1.008 30 I CA -0.718 60.542 61.300 -0.067 0.000 1.104 30 I CB 1.897 39.814 38.000 -0.139 0.000 1.264 30 I HN 0.667 nan 8.210 nan 0.000 0.438 31 E N 7.348 127.455 120.200 -0.154 0.000 2.197 31 E HA 0.626 5.030 4.350 0.090 0.000 0.281 31 E C -0.841 175.713 176.600 -0.076 0.000 0.995 31 E CA -0.458 55.890 56.400 -0.087 0.000 0.808 31 E CB 1.942 31.606 29.700 -0.060 0.000 1.093 31 E HN 0.459 nan 8.360 nan 0.000 0.394 32 M N 1.491 121.084 119.600 -0.011 0.000 2.667 32 M HA 0.296 4.830 4.480 0.090 0.000 0.286 32 M C 0.710 177.031 176.300 0.034 0.000 1.270 32 M CA -0.817 54.514 55.300 0.052 0.000 0.826 32 M CB 1.855 34.514 32.600 0.098 0.000 1.743 32 M HN 0.263 nan 8.290 nan 0.000 0.460 33 K N 0.251 120.679 120.400 0.046 0.000 2.152 33 K HA -0.094 4.280 4.320 0.090 0.000 0.206 33 K C 1.473 178.064 176.600 -0.016 0.000 1.048 33 K CA 1.471 57.767 56.287 0.014 0.000 0.933 33 K CB 0.010 32.520 32.500 0.016 0.000 0.721 33 K HN 0.450 nan 8.250 nan 0.000 0.447 34 R N -0.092 120.397 120.500 -0.019 0.000 2.297 34 R HA 0.081 4.475 4.340 0.090 0.000 0.197 34 R C 0.553 176.825 176.300 -0.047 0.000 0.943 34 R CA 0.297 56.364 56.100 -0.054 0.000 1.038 34 R CB 0.788 31.044 30.300 -0.074 0.000 0.957 34 R HN 0.223 nan 8.270 nan 0.000 0.484 35 G N -0.632 108.155 108.800 -0.020 0.000 2.337 35 G HA2 0.103 4.117 3.960 0.090 0.000 0.298 35 G HA3 0.103 4.117 3.960 0.090 0.000 0.298 35 G C -1.671 173.225 174.900 -0.007 0.000 1.335 35 G CA -0.963 44.123 45.100 -0.024 0.000 0.875 35 G HN -0.101 nan 8.290 nan 0.000 0.579 36 V N 0.411 120.319 119.914 -0.009 0.000 2.472 36 V HA 0.641 4.815 4.120 0.090 0.000 0.290 36 V C 0.114 176.216 176.094 0.014 0.000 1.037 36 V CA -0.500 61.796 62.300 -0.007 0.000 0.908 36 V CB 1.421 33.236 31.823 -0.013 0.000 0.985 36 V HN 0.589 nan 8.190 nan 0.000 0.454 37 I N 4.843 125.423 120.570 0.017 0.000 2.389 37 I HA 0.487 4.712 4.170 0.090 0.000 0.288 37 I C 0.210 176.354 176.117 0.044 0.000 0.999 37 I CA -0.464 60.859 61.300 0.039 0.000 1.129 37 I CB 1.421 39.442 38.000 0.034 0.000 1.288 37 I HN 0.490 nan 8.210 nan 0.000 0.444 38 R N 3.747 124.276 120.500 0.050 0.000 2.357 38 R HA 0.513 4.908 4.340 0.090 0.000 0.296 38 R C -0.175 176.165 176.300 0.068 0.000 1.052 38 R CA -0.407 55.721 56.100 0.046 0.000 0.988 38 R CB 1.265 31.585 30.300 0.033 0.000 1.025 38 R HN 0.668 nan 8.270 nan 0.000 0.469 39 T N 0.250 114.852 114.554 0.080 0.000 2.887 39 T HA 0.459 4.864 4.350 0.090 0.000 0.288 39 T C -2.675 172.060 174.700 0.057 0.000 1.021 39 T CA -2.831 59.331 62.100 0.103 0.000 1.000 39 T CB 2.233 71.209 68.868 0.180 0.000 1.034 39 T HN 0.187 nan 8.240 nan 0.000 0.467 40 P HA 0.422 nan 4.420 nan 0.000 0.268 40 P C -1.018 176.385 177.300 0.172 0.000 1.205 40 P CA -0.103 63.084 63.100 0.144 0.000 0.771 40 P CB 0.414 32.214 31.700 0.166 0.000 0.858 41 A N 3.334 126.291 122.820 0.229 0.000 2.374 41 A HA 0.710 5.084 4.320 0.090 0.000 0.317 41 A C -1.467 176.319 177.584 0.337 0.000 1.094 41 A CA -0.476 51.688 52.037 0.212 0.000 0.765 41 A CB 0.669 19.732 19.000 0.105 0.000 1.268 41 A HN 0.466 nan 8.150 nan 0.000 0.438 42 F N 1.947 121.993 119.950 0.160 0.000 2.482 42 F HA 0.725 5.303 4.527 0.086 0.000 0.331 42 F C -0.420 175.434 175.800 0.090 0.000 1.115 42 F CA -0.952 57.155 58.000 0.178 0.000 0.955 42 F CB 1.661 40.756 39.000 0.159 0.000 1.136 42 F HN 0.483 nan 8.300 nan 0.000 0.452 43 M N 7.976 127.098 119.600 -0.796 0.000 2.114 43 M HA 0.372 4.906 4.480 0.090 0.000 0.332 43 M C -2.563 173.273 176.300 -0.772 0.000 1.014 43 M CA -1.817 53.139 55.300 -0.574 0.000 0.956 43 M CB 1.551 33.907 32.600 -0.407 0.000 1.551 43 M HN 0.321 nan 8.290 nan 0.000 0.427 44 P HA 0.103 nan 4.420 nan 0.000 0.271 44 P C -0.753 176.385 177.300 -0.270 0.000 1.216 44 P CA -0.296 62.664 63.100 -0.232 0.000 0.776 44 P CB 0.634 32.257 31.700 -0.129 0.000 0.881 45 V N 3.406 123.207 119.914 -0.188 0.000 2.406 45 V HA 0.469 4.643 4.120 0.090 0.000 0.272 45 V C 1.042 177.042 176.094 -0.156 0.000 1.043 45 V CA -0.039 62.164 62.300 -0.162 0.000 0.915 45 V CB 0.881 32.644 31.823 -0.099 0.000 0.988 45 V HN 0.717 nan 8.190 nan 0.000 0.466 46 G N 2.814 111.510 108.800 -0.173 0.000 2.547 46 G HA2 0.413 4.427 3.960 0.090 0.000 0.327 46 G HA3 0.413 4.427 3.960 0.090 0.000 0.327 46 G C 0.601 175.429 174.900 -0.121 0.000 1.118 46 G CA -0.113 44.891 45.100 -0.160 0.000 1.022 46 G HN 0.671 nan 8.290 nan 0.000 0.464 47 T N 2.364 116.838 114.554 -0.134 0.000 2.612 47 T HA 0.008 4.412 4.350 0.090 0.000 0.259 47 T C 1.899 176.524 174.700 -0.125 0.000 1.065 47 T CA 1.531 63.512 62.100 -0.198 0.000 1.167 47 T CB 0.053 68.740 68.868 -0.302 0.000 0.863 47 T HN 0.598 nan 8.240 nan 0.000 0.407 48 A N 0.381 123.152 122.820 -0.082 0.000 3.290 48 A HA 0.725 5.099 4.320 0.090 0.000 0.297 48 A C 0.994 178.597 177.584 0.031 0.000 1.285 48 A CA 0.192 52.233 52.037 0.007 0.000 1.060 48 A CB -1.138 17.870 19.000 0.014 0.000 1.114 48 A HN 1.046 nan 8.150 nan 0.000 0.601 49 A N -0.587 122.250 122.820 0.029 0.000 2.872 49 A HA -0.061 4.313 4.320 0.090 0.000 0.273 49 A C 0.588 178.149 177.584 -0.037 0.000 1.442 49 A CA 1.435 53.497 52.037 0.041 0.000 0.801 49 A CB -2.189 16.936 19.000 0.209 0.000 1.031 49 A HN 2.174 nan 8.150 nan 0.000 0.582 50 T N -1.698 112.815 114.554 -0.069 0.000 3.047 50 T HA 0.479 4.884 4.350 0.090 0.000 0.340 50 T C -0.791 173.847 174.700 -0.104 0.000 1.421 50 T CA 0.295 62.343 62.100 -0.087 0.000 1.090 50 T CB 1.386 70.210 68.868 -0.072 0.000 1.292 50 T HN 1.179 nan 8.240 nan 0.000 0.480 51 V N 5.407 125.251 119.914 -0.117 0.000 2.389 51 V HA 0.364 4.538 4.120 0.090 0.000 0.264 51 V C 0.497 176.545 176.094 -0.076 0.000 1.049 51 V CA -0.685 61.544 62.300 -0.118 0.000 0.932 51 V CB 0.528 32.263 31.823 -0.146 0.000 1.011 51 V HN 0.888 nan 8.190 nan 0.000 0.475 52 K N 4.664 125.023 120.400 -0.068 0.000 2.434 52 K HA 0.054 4.429 4.320 0.090 0.000 0.266 52 K C 1.104 177.679 176.600 -0.041 0.000 1.096 52 K CA 1.159 57.415 56.287 -0.052 0.000 1.182 52 K CB -0.375 32.097 32.500 -0.046 0.000 0.813 52 K HN 1.154 nan 8.250 nan 0.000 0.490 53 A N 2.432 125.229 122.820 -0.039 0.000 2.861 53 A HA -0.215 4.159 4.320 0.090 0.000 0.261 53 A C -0.247 177.324 177.584 -0.022 0.000 1.351 53 A CA 1.109 53.126 52.037 -0.033 0.000 0.904 53 A CB -2.048 16.929 19.000 -0.038 0.000 1.076 53 A HN 0.455 nan 8.150 nan 0.000 0.729 54 L N -0.961 120.251 121.223 -0.018 0.000 2.408 54 L HA 0.438 4.832 4.340 0.090 0.000 0.268 54 L C 0.387 177.263 176.870 0.010 0.000 0.986 54 L CA -0.858 53.983 54.840 0.002 0.000 0.820 54 L CB 1.940 44.004 42.059 0.008 0.000 1.303 54 L HN 0.248 nan 8.230 nan 0.000 0.411 55 K N 2.599 123.018 120.400 0.032 0.000 2.258 55 K HA 0.171 4.545 4.320 0.090 0.000 0.264 55 K C -1.641 175.012 176.600 0.088 0.000 1.007 55 K CA -1.457 54.858 56.287 0.046 0.000 0.941 55 K CB 1.036 33.567 32.500 0.052 0.000 0.966 55 K HN 0.235 nan 8.250 nan 0.000 0.480 56 P HA -0.265 nan 4.420 nan 0.000 0.216 56 P C 0.827 178.310 177.300 0.304 0.000 1.150 56 P CA 1.443 64.709 63.100 0.276 0.000 0.843 56 P CB 0.099 32.000 31.700 0.335 0.000 0.787 57 E N -1.143 119.165 120.200 0.180 0.000 2.153 57 E HA -0.148 4.256 4.350 0.090 0.000 0.194 57 E C 1.250 177.938 176.600 0.147 0.000 0.988 57 E CA 1.554 58.037 56.400 0.138 0.000 0.811 57 E CB -1.418 28.334 29.700 0.086 0.000 0.746 57 E HN 0.162 nan 8.360 nan 0.000 0.466 58 T N 0.926 115.562 114.554 0.137 0.000 2.857 58 T HA -0.037 4.367 4.350 0.090 0.000 0.266 58 T C 2.055 176.844 174.700 0.147 0.000 1.048 58 T CA 1.033 63.210 62.100 0.129 0.000 1.139 58 T CB -0.053 68.876 68.868 0.102 0.000 0.874 58 T HN 0.041 nan 8.240 nan 0.000 0.455 59 V N 1.813 121.827 119.914 0.166 0.000 2.343 59 V HA -0.126 4.048 4.120 0.090 0.000 0.247 59 V C 2.655 178.911 176.094 0.271 0.000 1.051 59 V CA 1.515 63.913 62.300 0.164 0.000 1.036 59 V CB -0.550 31.320 31.823 0.078 0.000 0.654 59 V HN 0.237 nan 8.190 nan 0.000 0.451 60 R N 1.278 122.004 120.500 0.376 0.000 2.092 60 R HA -0.015 4.380 4.340 0.090 0.000 0.231 60 R C 2.116 178.527 176.300 0.186 0.000 1.119 60 R CA 1.744 58.029 56.100 0.308 0.000 0.970 60 R CB -1.028 29.371 30.300 0.166 0.000 0.864 60 R HN 0.429 nan 8.270 nan 0.000 0.440 61 A N -0.434 122.483 122.820 0.161 0.000 1.972 61 A HA -0.148 4.226 4.320 0.090 0.000 0.219 61 A C 2.033 179.709 177.584 0.154 0.000 1.169 61 A CA 1.988 54.106 52.037 0.135 0.000 0.635 61 A CB -1.090 17.986 19.000 0.127 0.000 0.810 61 A HN 0.608 nan 8.150 nan 0.000 0.446 62 T N -4.620 110.033 114.554 0.165 0.000 3.118 62 T HA 0.367 4.771 4.350 0.090 0.000 0.260 62 T C 1.366 176.169 174.700 0.173 0.000 1.139 62 T CA 1.245 63.446 62.100 0.168 0.000 1.085 62 T CB 0.070 69.025 68.868 0.144 0.000 0.934 62 T HN 1.642 nan 8.240 nan 0.000 0.518 63 G N 0.714 109.615 108.800 0.169 0.000 2.192 63 G HA2 0.063 4.077 3.960 0.090 0.000 0.193 63 G HA3 0.063 4.077 3.960 0.090 0.000 0.193 63 G C 0.283 175.286 174.900 0.171 0.000 0.999 63 G CA -0.217 44.977 45.100 0.156 0.000 0.659 63 G HN 1.095 nan 8.290 nan 0.000 0.503 64 A N 0.479 123.426 122.820 0.211 0.000 2.520 64 A HA 0.519 4.893 4.320 0.090 0.000 0.245 64 A C 1.012 178.782 177.584 0.310 0.000 1.072 64 A CA 1.027 53.209 52.037 0.242 0.000 0.761 64 A CB 0.272 19.402 19.000 0.217 0.000 1.004 64 A HN 0.186 nan 8.150 nan 0.000 0.499 65 D N 0.653 121.201 120.400 0.246 0.000 2.392 65 D HA 0.217 4.911 4.640 0.090 0.000 0.206 65 D C 0.234 176.741 176.300 0.344 0.000 1.046 65 D CA 0.782 54.921 54.000 0.231 0.000 0.865 65 D CB 0.475 41.352 40.800 0.128 0.000 0.969 65 D HN 0.575 nan 8.370 nan 0.000 0.509 66 I N 0.517 121.279 120.570 0.320 0.000 2.908 66 I HA 0.296 4.520 4.170 0.090 0.000 0.300 66 I C -1.739 174.362 176.117 -0.027 0.000 1.385 66 I CA -0.979 60.478 61.300 0.263 0.000 1.004 66 I CB 2.309 40.364 38.000 0.092 0.000 1.309 66 I HN -0.229 nan 8.210 nan 0.000 0.449 67 I N 3.654 124.084 120.570 -0.233 0.000 3.002 67 I HA 0.592 4.817 4.170 0.090 0.000 0.310 67 I C -1.795 174.134 176.117 -0.314 0.000 1.087 67 I CA -0.978 60.059 61.300 -0.437 0.000 1.017 67 I CB 2.105 39.608 38.000 -0.828 0.000 1.226 67 I HN 0.606 nan 8.210 nan 0.000 0.443 68 L N 2.418 123.468 121.223 -0.289 0.000 2.295 68 L HA 0.816 5.210 4.340 0.090 0.000 0.285 68 L C 0.065 176.837 176.870 -0.164 0.000 1.035 68 L CA -0.096 54.622 54.840 -0.203 0.000 0.806 68 L CB 1.348 43.306 42.059 -0.170 0.000 1.214 68 L HN 0.900 nan 8.230 nan 0.000 0.426 69 G N 2.908 111.642 108.800 -0.111 0.000 2.389 69 G HA2 0.335 4.349 3.960 0.090 0.000 0.328 69 G HA3 0.335 4.349 3.960 0.090 0.000 0.328 69 G C -1.093 173.810 174.900 0.005 0.000 1.133 69 G CA -0.669 44.389 45.100 -0.069 0.000 0.891 69 G HN 0.772 nan 8.290 nan 0.000 0.485 70 N N 0.861 119.590 118.700 0.047 0.000 2.426 70 N HA 0.250 5.044 4.740 0.090 0.000 0.257 70 N C 0.877 176.501 175.510 0.190 0.000 1.002 70 N CA -0.450 52.699 53.050 0.165 0.000 0.942 70 N CB 1.459 40.078 38.487 0.221 0.000 1.112 70 N HN 0.403 nan 8.380 nan 0.000 0.499 71 T N 0.599 115.268 114.554 0.191 0.000 3.035 71 T HA -0.122 4.282 4.350 0.090 0.000 0.259 71 T C 1.370 176.167 174.700 0.162 0.000 1.078 71 T CA 0.627 62.819 62.100 0.154 0.000 1.132 71 T CB -0.199 68.757 68.868 0.147 0.000 0.900 71 T HN 0.538 nan 8.240 nan 0.000 0.480 72 Y N 1.896 122.227 120.300 0.053 0.000 2.206 72 Y HA -0.073 4.531 4.550 0.090 0.000 0.292 72 Y C 2.474 178.328 175.900 -0.077 0.000 1.123 72 Y CA 1.112 59.171 58.100 -0.068 0.000 1.142 72 Y CB -0.483 37.840 38.460 -0.228 0.000 1.006 72 Y HN 0.293 nan 8.280 nan 0.000 0.518 73 H N 0.079 119.136 119.070 -0.023 0.000 2.321 73 H HA -0.134 4.477 4.556 0.093 0.000 0.300 73 H C 2.336 177.609 175.328 -0.091 0.000 1.087 73 H CA 2.026 58.023 56.048 -0.086 0.000 1.319 73 H CB -0.474 29.324 29.762 0.059 0.000 1.379 73 H HN 0.366 nan 8.280 nan 0.000 0.501 74 L N 0.981 122.261 121.223 0.095 0.000 2.201 74 L HA -0.158 4.236 4.340 0.090 0.000 0.212 74 L C 2.862 179.713 176.870 -0.031 0.000 1.105 74 L CA 0.892 55.752 54.840 0.034 0.000 0.775 74 L CB -0.376 41.709 42.059 0.044 0.000 0.913 74 L HN 0.298 nan 8.230 nan 0.000 0.440 75 M N -1.383 118.188 119.600 -0.049 0.000 2.319 75 M HA -0.113 4.421 4.480 0.090 0.000 0.265 75 M C 1.817 178.053 176.300 -0.108 0.000 1.068 75 M CA 1.745 57.007 55.300 -0.064 0.000 1.118 75 M CB -0.236 32.350 32.600 -0.022 0.000 1.395 75 M HN 0.130 nan 8.290 nan 0.000 0.435 76 L N -0.278 120.851 121.223 -0.157 0.000 2.102 76 L HA 0.196 4.590 4.340 0.090 0.000 0.202 76 L C 1.117 177.919 176.870 -0.114 0.000 1.076 76 L CA 0.605 55.342 54.840 -0.172 0.000 0.761 76 L CB -0.095 41.801 42.059 -0.271 0.000 0.921 76 L HN 0.258 nan 8.230 nan 0.000 0.444 77 R N -0.127 120.327 120.500 -0.076 0.000 2.514 77 R HA 0.235 4.629 4.340 0.090 0.000 0.296 77 R C -2.087 174.216 176.300 0.004 0.000 1.012 77 R CA -1.268 54.812 56.100 -0.033 0.000 0.897 77 R CB 2.301 32.590 30.300 -0.018 0.000 1.184 77 R HN -0.191 nan 8.270 nan 0.000 0.440 78 P HA 0.141 nan 4.420 nan 0.000 0.255 78 P C -0.156 177.095 177.300 -0.082 0.000 1.248 78 P CA 0.311 63.390 63.100 -0.035 0.000 0.807 78 P CB 0.809 32.492 31.700 -0.027 0.000 1.150 79 G N -0.172 108.573 108.800 -0.092 0.000 2.885 79 G HA2 0.086 4.100 3.960 0.090 0.000 0.685 79 G HA3 0.086 4.100 3.960 0.090 0.000 0.685 79 G C 0.634 175.466 174.900 -0.114 0.000 1.216 79 G CA -0.424 44.617 45.100 -0.098 0.000 0.790 79 G HN 0.139 nan 8.290 nan 0.000 0.631 80 A N 1.034 123.800 122.820 -0.089 0.000 1.877 80 A HA 0.093 4.468 4.320 0.090 0.000 0.216 80 A C 2.102 179.627 177.584 -0.098 0.000 1.186 80 A CA 2.483 54.469 52.037 -0.085 0.000 0.620 80 A CB -0.392 18.578 19.000 -0.050 0.000 0.822 80 A HN 0.901 nan 8.150 nan 0.000 0.443 81 E N -0.592 119.559 120.200 -0.082 0.000 2.077 81 E HA -0.174 4.230 4.350 0.090 0.000 0.193 81 E C 2.182 178.723 176.600 -0.098 0.000 0.989 81 E CA 1.442 57.797 56.400 -0.075 0.000 0.800 81 E CB -0.230 29.437 29.700 -0.056 0.000 0.746 81 E HN 0.621 nan 8.360 nan 0.000 0.452 82 R N 0.332 120.761 120.500 -0.118 0.000 2.081 82 R HA -0.105 4.289 4.340 0.090 0.000 0.235 82 R C 2.204 178.370 176.300 -0.224 0.000 1.131 82 R CA 1.351 57.364 56.100 -0.144 0.000 0.960 82 R CB -0.310 29.905 30.300 -0.142 0.000 0.856 82 R HN 0.184 nan 8.270 nan 0.000 0.436 83 I N 0.756 121.145 120.570 -0.303 0.000 2.179 83 I HA -0.268 3.956 4.170 0.090 0.000 0.242 83 I C 2.579 178.554 176.117 -0.237 0.000 1.088 83 I CA 1.331 62.376 61.300 -0.426 0.000 1.357 83 I CB -0.443 37.312 38.000 -0.409 0.000 1.051 83 I HN 0.345 nan 8.210 nan 0.000 0.409 84 A N 0.653 123.376 122.820 -0.162 0.000 1.883 84 A HA -0.298 4.076 4.320 0.090 0.000 0.217 84 A C 2.382 179.914 177.584 -0.087 0.000 1.186 84 A CA 2.119 54.087 52.037 -0.114 0.000 0.624 84 A CB -0.630 18.308 19.000 -0.104 0.000 0.822 84 A HN 0.357 nan 8.150 nan 0.000 0.444 85 K N -1.039 119.309 120.400 -0.086 0.000 2.103 85 K HA -0.129 4.245 4.320 0.090 0.000 0.207 85 K C 1.398 177.971 176.600 -0.046 0.000 1.048 85 K CA 1.311 57.563 56.287 -0.058 0.000 0.930 85 K CB -0.210 32.256 32.500 -0.056 0.000 0.716 85 K HN 0.314 nan 8.250 nan 0.000 0.444 86 L N -0.379 120.802 121.223 -0.071 0.000 2.552 86 L HA 0.076 4.470 4.340 0.090 0.000 0.227 86 L C 1.381 178.260 176.870 0.016 0.000 1.146 86 L CA 1.667 56.492 54.840 -0.025 0.000 0.858 86 L CB 0.211 42.231 42.059 -0.065 0.000 0.969 86 L HN 0.567 nan 8.230 nan 0.000 0.451 87 G N -2.354 106.441 108.800 -0.009 0.000 2.205 87 G HA2 0.157 4.171 3.960 0.090 0.000 0.180 87 G HA3 0.157 4.171 3.960 0.090 0.000 0.180 87 G C 0.651 175.570 174.900 0.033 0.000 1.004 87 G CA -0.293 44.820 45.100 0.021 0.000 0.670 87 G HN 0.868 nan 8.290 nan 0.000 0.496 88 G N -1.546 107.256 108.800 0.002 0.000 2.619 88 G HA2 0.208 4.223 3.960 0.090 0.000 0.686 88 G HA3 0.208 4.223 3.960 0.090 0.000 0.686 88 G C 0.427 175.385 174.900 0.097 0.000 1.256 88 G CA -0.057 45.061 45.100 0.030 0.000 0.826 88 G HN 1.462 nan 8.290 nan 0.000 0.619 89 L N 0.358 121.635 121.223 0.091 0.000 2.046 89 L HA 0.083 4.478 4.340 0.090 0.000 0.208 89 L C 2.564 179.517 176.870 0.139 0.000 1.077 89 L CA 3.098 58.005 54.840 0.110 0.000 0.747 89 L CB -0.959 41.097 42.059 -0.006 0.000 0.896 89 L HN 0.758 nan 8.230 nan 0.000 0.432 90 H N -1.681 117.487 119.070 0.163 0.000 2.319 90 H HA -0.149 4.461 4.556 0.089 0.000 0.299 90 H C 2.549 177.970 175.328 0.156 0.000 1.092 90 H CA 1.993 58.148 56.048 0.178 0.000 1.302 90 H CB -0.489 29.348 29.762 0.125 0.000 1.373 90 H HN 0.425 nan 8.280 nan 0.000 0.497 91 S N -0.464 115.394 115.700 0.263 0.000 2.383 91 S HA -0.164 4.360 4.470 0.090 0.000 0.227 91 S C 2.034 176.758 174.600 0.207 0.000 1.026 91 S CA 0.865 59.177 58.200 0.187 0.000 0.981 91 S CB -0.459 62.830 63.200 0.149 0.000 0.818 91 S HN 0.347 nan 8.310 nan 0.000 0.472 92 F N 3.174 123.158 119.950 0.057 0.000 2.075 92 F HA -0.020 4.566 4.527 0.098 0.000 0.297 92 F C 2.162 177.983 175.800 0.036 0.000 1.113 92 F CA 2.125 60.146 58.000 0.034 0.000 1.218 92 F CB -0.512 38.498 39.000 0.018 0.000 0.984 92 F HN 0.401 nan 8.300 nan 0.000 0.472 93 M N -1.644 117.973 119.600 0.029 0.000 2.502 93 M HA 0.413 4.947 4.480 0.090 0.000 0.243 93 M C 1.325 177.641 176.300 0.028 0.000 1.130 93 M CA 1.005 56.262 55.300 -0.071 0.000 1.055 93 M CB 0.099 32.693 32.600 -0.010 0.000 1.457 93 M HN 0.205 nan 8.290 nan 0.000 0.488 94 G N 1.282 110.140 108.800 0.096 0.000 2.149 94 G HA2 -0.238 3.776 3.960 0.090 0.000 0.235 94 G HA3 -0.238 3.776 3.960 0.090 0.000 0.235 94 G C -0.733 174.291 174.900 0.208 0.000 1.018 94 G CA 0.090 45.260 45.100 0.115 0.000 0.728 94 G HN 0.750 nan 8.290 nan 0.000 0.508 95 W N 1.866 123.188 121.300 0.038 0.000 2.362 95 W HA 0.501 5.205 4.660 0.073 0.000 0.316 95 W C 0.112 176.728 176.519 0.162 0.000 1.024 95 W CA -0.088 57.290 57.345 0.055 0.000 1.270 95 W CB 1.235 30.695 29.460 -0.001 0.000 1.273 95 W HN 0.272 nan 8.180 nan 0.000 0.424 96 D N 3.584 123.826 120.400 -0.264 0.000 2.349 96 D HA 0.082 4.777 4.640 0.090 0.000 0.214 96 D C 0.424 176.553 176.300 -0.284 0.000 1.063 96 D CA 0.109 54.011 54.000 -0.162 0.000 0.847 96 D CB 0.330 41.039 40.800 -0.151 0.000 0.933 96 D HN 0.206 nan 8.370 nan 0.000 0.513 97 R N 0.617 120.703 120.500 -0.691 0.000 2.606 97 R HA 0.446 4.840 4.340 0.090 0.000 0.249 97 R C -2.323 174.091 176.300 0.191 0.000 1.127 97 R CA -1.954 53.920 56.100 -0.377 0.000 1.133 97 R CB 0.282 30.206 30.300 -0.627 0.000 1.243 97 R HN 0.028 nan 8.270 nan 0.000 0.558 98 P HA 0.029 nan 4.420 nan 0.000 0.268 98 P C -0.636 176.957 177.300 0.488 0.000 1.208 98 P CA 0.729 64.046 63.100 0.361 0.000 0.777 98 P CB 0.536 32.351 31.700 0.191 0.000 0.875 99 I N 1.982 122.754 120.570 0.338 0.000 2.569 99 I HA 0.334 4.559 4.170 0.090 0.000 0.290 99 I C -0.065 176.060 176.117 0.013 0.000 1.088 99 I CA -0.985 60.376 61.300 0.102 0.000 1.047 99 I CB 2.303 40.275 38.000 -0.047 0.000 1.237 99 I HN 0.191 nan 8.210 nan 0.000 0.421 100 L N 6.549 127.716 121.223 -0.093 0.000 2.282 100 L HA 0.595 4.989 4.340 0.090 0.000 0.288 100 L C -0.054 176.754 176.870 -0.102 0.000 1.033 100 L CA -0.064 54.683 54.840 -0.155 0.000 0.807 100 L CB 1.430 43.304 42.059 -0.307 0.000 1.209 100 L HN 0.710 nan 8.230 nan 0.000 0.423 101 T N -0.032 114.491 114.554 -0.051 0.000 2.794 101 T HA 0.332 4.736 4.350 0.090 0.000 0.280 101 T C -0.280 174.440 174.700 0.034 0.000 0.987 101 T CA -0.885 61.216 62.100 0.002 0.000 0.993 101 T CB 1.578 70.467 68.868 0.035 0.000 0.939 101 T HN 0.538 nan 8.240 nan 0.000 0.449 102 D N 1.195 121.635 120.400 0.066 0.000 2.360 102 D HA 0.150 4.844 4.640 0.090 0.000 0.242 102 D C 1.493 177.873 176.300 0.133 0.000 1.184 102 D CA -0.226 53.834 54.000 0.101 0.000 0.930 102 D CB 1.273 42.143 40.800 0.117 0.000 1.161 102 D HN 0.599 nan 8.370 nan 0.000 0.447 103 S N 0.882 116.676 115.700 0.157 0.000 2.489 103 S HA 0.152 4.676 4.470 0.090 0.000 0.228 103 S C 1.672 176.461 174.600 0.316 0.000 0.995 103 S CA 0.703 59.051 58.200 0.247 0.000 0.934 103 S CB -0.013 63.360 63.200 0.289 0.000 0.771 103 S HN 0.926 nan 8.310 nan 0.000 0.522 104 G N 0.513 109.454 108.800 0.236 0.000 2.234 104 G HA2 -0.229 3.786 3.960 0.090 0.000 0.235 104 G HA3 -0.229 3.786 3.960 0.090 0.000 0.235 104 G C 1.061 176.047 174.900 0.143 0.000 0.997 104 G CA 0.136 45.372 45.100 0.227 0.000 0.623 104 G HN 0.948 nan 8.290 nan 0.000 0.514 105 G N 0.042 108.937 108.800 0.158 0.000 2.440 105 G HA2 -0.094 3.920 3.960 0.090 0.000 0.218 105 G HA3 -0.094 3.920 3.960 0.090 0.000 0.218 105 G C 1.415 176.257 174.900 -0.098 0.000 1.154 105 G CA 1.822 46.879 45.100 -0.071 0.000 0.767 105 G HN 0.827 nan 8.290 nan 0.000 0.552 106 Y N 1.117 121.321 120.300 -0.160 0.000 2.163 106 Y HA -0.096 4.507 4.550 0.090 0.000 0.288 106 Y C 2.970 178.732 175.900 -0.231 0.000 1.136 106 Y CA 2.218 60.222 58.100 -0.160 0.000 1.147 106 Y CB -0.248 38.147 38.460 -0.108 0.000 0.987 106 Y HN 0.286 nan 8.280 nan 0.000 0.509 107 Q N -0.803 118.777 119.800 -0.367 0.000 2.230 107 Q HA -0.115 4.280 4.340 0.090 0.000 0.202 107 Q C 2.315 177.655 176.000 -1.100 0.000 0.963 107 Q CA 1.306 56.708 55.803 -0.668 0.000 0.866 107 Q CB -0.094 28.398 28.738 -0.409 0.000 0.931 107 Q HN 0.396 nan 8.270 nan 0.000 0.452 108 V N 1.029 120.348 119.914 -0.991 0.000 2.261 108 V HA -0.284 3.890 4.120 0.090 0.000 0.246 108 V C 2.148 177.872 176.094 -0.616 0.000 1.047 108 V CA 1.825 63.512 62.300 -1.021 0.000 1.015 108 V CB -0.361 31.015 31.823 -0.745 0.000 0.642 108 V HN 0.437 nan 8.190 nan 0.000 0.446 109 M N -0.713 118.622 119.600 -0.442 0.000 2.549 109 M HA -0.098 4.437 4.480 0.090 0.000 0.260 109 M C 1.678 177.773 176.300 -0.341 0.000 1.076 109 M CA 1.218 56.339 55.300 -0.300 0.000 1.090 109 M CB -0.002 32.468 32.600 -0.216 0.000 1.418 109 M HN 0.375 nan 8.290 nan 0.000 0.486 110 S N -0.711 114.692 115.700 -0.495 0.000 2.514 110 S HA 0.241 4.765 4.470 0.090 0.000 0.223 110 S C 1.268 175.658 174.600 -0.350 0.000 1.046 110 S CA 0.040 57.977 58.200 -0.439 0.000 0.914 110 S CB 0.419 63.240 63.200 -0.631 0.000 0.807 110 S HN 0.454 nan 8.310 nan 0.000 0.497 111 L N 0.684 121.643 121.223 -0.439 0.000 2.966 111 L HA 0.364 4.759 4.340 0.090 0.000 0.262 111 L C -0.009 176.750 176.870 -0.185 0.000 1.165 111 L CA 0.024 54.638 54.840 -0.377 0.000 0.978 111 L CB 0.572 42.317 42.059 -0.523 0.000 1.337 111 L HN 0.017 nan 8.230 nan 0.000 0.563 112 S N -0.229 115.377 115.700 -0.156 0.000 2.616 112 S HA 0.360 4.884 4.470 0.090 0.000 0.277 112 S C 0.062 174.732 174.600 0.118 0.000 1.234 112 S CA -0.286 57.981 58.200 0.112 0.000 1.028 112 S CB 2.109 65.356 63.200 0.078 0.000 0.988 112 S HN 0.123 nan 8.310 nan 0.000 0.522 113 S N 1.482 117.302 115.700 0.201 0.000 2.585 113 S HA 0.447 4.971 4.470 0.090 0.000 0.277 113 S C 0.168 174.857 174.600 0.149 0.000 1.241 113 S CA -0.671 57.614 58.200 0.141 0.000 1.041 113 S CB -0.371 62.910 63.200 0.134 0.000 0.987 113 S HN 0.678 nan 8.310 nan 0.000 0.512 114 L N 2.469 123.753 121.223 0.102 0.000 3.887 114 L HA -0.151 4.243 4.340 0.090 0.000 0.546 114 L C 0.620 177.568 176.870 0.131 0.000 1.196 114 L CA 0.084 54.982 54.840 0.096 0.000 0.777 114 L CB -2.128 39.980 42.059 0.082 0.000 1.346 114 L HN 0.730 nan 8.230 nan 0.000 0.810 115 T N 1.568 116.196 114.554 0.123 0.000 2.919 115 T HA 0.268 4.673 4.350 0.090 0.000 0.302 115 T C 0.218 174.997 174.700 0.132 0.000 1.031 115 T CA -0.186 62.006 62.100 0.154 0.000 1.127 115 T CB 0.874 69.795 68.868 0.089 0.000 0.952 115 T HN 0.389 nan 8.240 nan 0.000 0.540 116 K N 4.457 124.955 120.400 0.164 0.000 2.572 116 K HA 0.235 4.609 4.320 0.090 0.000 0.244 116 K C -0.542 176.157 176.600 0.165 0.000 0.965 116 K CA -0.761 55.609 56.287 0.137 0.000 0.943 116 K CB 0.665 33.238 32.500 0.120 0.000 1.154 116 K HN 0.551 nan 8.250 nan 0.000 0.447 117 Q N 1.807 121.695 119.800 0.147 0.000 2.288 117 Q HA 0.246 4.640 4.340 0.090 0.000 0.254 117 Q C -0.225 175.881 176.000 0.177 0.000 0.932 117 Q CA -0.133 55.780 55.803 0.183 0.000 0.902 117 Q CB 1.795 30.612 28.738 0.132 0.000 1.203 117 Q HN 0.843 nan 8.270 nan 0.000 0.415 118 S N -0.303 115.547 115.700 0.251 0.000 2.643 118 S HA 0.213 4.737 4.470 0.090 0.000 0.270 118 S C 0.428 175.242 174.600 0.356 0.000 1.166 118 S CA -0.663 57.672 58.200 0.225 0.000 0.815 118 S CB 1.244 64.550 63.200 0.176 0.000 1.139 118 S HN 0.448 nan 8.310 nan 0.000 0.472 119 E N 0.719 121.092 120.200 0.288 0.000 2.204 119 E HA -0.065 4.339 4.350 0.090 0.000 0.194 119 E C 1.565 178.486 176.600 0.536 0.000 0.989 119 E CA 1.821 58.454 56.400 0.389 0.000 0.824 119 E CB -0.125 29.709 29.700 0.223 0.000 0.756 119 E HN 0.720 nan 8.360 nan 0.000 0.477 120 E N -1.173 119.212 120.200 0.308 0.000 2.216 120 E HA 0.062 4.466 4.350 0.090 0.000 0.192 120 E C 0.765 177.366 176.600 0.002 0.000 0.988 120 E CA 0.739 57.226 56.400 0.146 0.000 0.834 120 E CB 0.165 29.915 29.700 0.083 0.000 0.772 120 E HN 0.259 nan 8.360 nan 0.000 0.479 121 G N -0.444 108.441 108.800 0.143 0.000 2.491 121 G HA2 0.112 4.126 3.960 0.090 0.000 0.183 121 G HA3 0.112 4.126 3.960 0.090 0.000 0.183 121 G C -1.651 173.414 174.900 0.275 0.000 1.221 121 G CA -0.205 44.886 45.100 -0.015 0.000 0.996 121 G HN 0.233 nan 8.290 nan 0.000 0.474 122 V N 0.233 120.298 119.914 0.253 0.000 2.789 122 V HA 0.826 5.000 4.120 0.090 0.000 0.311 122 V C -0.524 175.771 176.094 0.335 0.000 1.073 122 V CA 0.093 62.586 62.300 0.322 0.000 0.921 122 V CB 1.955 34.002 31.823 0.375 0.000 1.009 122 V HN 1.103 nan 8.190 nan 0.000 0.426 123 T N 7.455 122.184 114.554 0.292 0.000 2.855 123 T HA 0.839 5.243 4.350 0.090 0.000 0.281 123 T C -0.889 174.014 174.700 0.338 0.000 1.007 123 T CA -0.060 62.173 62.100 0.222 0.000 1.009 123 T CB 1.067 70.000 68.868 0.109 0.000 0.983 123 T HN 0.812 nan 8.240 nan 0.000 0.455 124 F N -0.616 119.405 119.950 0.118 0.000 2.779 124 F HA 0.734 5.315 4.527 0.090 0.000 0.316 124 F C -1.442 174.431 175.800 0.122 0.000 1.164 124 F CA -1.544 56.524 58.000 0.113 0.000 0.924 124 F CB 1.280 40.354 39.000 0.123 0.000 1.348 124 F HN 0.197 nan 8.300 nan 0.000 0.467 125 K N 1.284 121.858 120.400 0.290 0.000 2.274 125 K HA 0.479 4.854 4.320 0.090 0.000 0.262 125 K C -0.502 176.290 176.600 0.320 0.000 0.961 125 K CA -0.942 55.447 56.287 0.169 0.000 0.833 125 K CB 1.893 34.473 32.500 0.132 0.000 1.102 125 K HN 0.774 nan 8.250 nan 0.000 0.436 126 S N 2.438 118.256 115.700 0.196 0.000 2.552 126 S HA -0.073 4.451 4.470 0.090 0.000 0.289 126 S C 1.049 175.745 174.600 0.161 0.000 1.304 126 S CA -0.471 57.853 58.200 0.207 0.000 1.063 126 S CB 0.229 63.421 63.200 -0.013 0.000 0.848 126 S HN 0.742 nan 8.310 nan 0.000 0.499 127 H N 4.756 123.929 119.070 0.173 0.000 2.682 127 H HA 0.204 4.813 4.556 0.090 0.000 0.293 127 H C 0.454 175.830 175.328 0.079 0.000 1.080 127 H CA 0.462 56.585 56.048 0.125 0.000 1.189 127 H CB -0.698 29.148 29.762 0.140 0.000 1.311 127 H HN 0.651 nan 8.280 nan 0.000 0.599 128 L N -3.351 117.758 121.223 -0.189 0.000 3.923 128 L HA 0.479 4.873 4.340 0.090 0.000 0.374 128 L C -0.612 176.206 176.870 -0.087 0.000 1.137 128 L CA -0.076 54.669 54.840 -0.158 0.000 1.351 128 L CB 0.461 42.350 42.059 -0.283 0.000 1.720 128 L HN 0.001 nan 8.230 nan 0.000 0.634 129 D N 0.368 120.724 120.400 -0.073 0.000 3.171 129 D HA 0.468 5.163 4.640 0.090 0.000 0.240 129 D C 0.584 176.864 176.300 -0.033 0.000 1.432 129 D CA 0.934 54.906 54.000 -0.047 0.000 0.892 129 D CB 0.394 41.159 40.800 -0.059 0.000 1.499 129 D HN 0.530 nan 8.370 nan 0.000 0.597 130 G N 1.287 110.080 108.800 -0.011 0.000 2.742 130 G HA2 -0.041 3.973 3.960 0.090 0.000 0.255 130 G HA3 -0.041 3.973 3.960 0.090 0.000 0.255 130 G C 0.072 174.978 174.900 0.009 0.000 1.322 130 G CA 0.184 45.285 45.100 0.002 0.000 0.967 130 G HN 1.228 nan 8.290 nan 0.000 0.556 131 S N -0.299 115.402 115.700 0.001 0.000 2.855 131 S HA 0.435 4.960 4.470 0.090 0.000 0.140 131 S C -0.173 174.315 174.600 -0.186 0.000 1.025 131 S CA 0.089 58.274 58.200 -0.024 0.000 1.053 131 S CB 0.121 63.343 63.200 0.036 0.000 1.695 131 S HN 0.840 nan 8.310 nan 0.000 0.502 132 R N 3.498 123.786 120.500 -0.354 0.000 2.586 132 R HA 0.160 4.554 4.340 0.090 0.000 0.346 132 R C 1.771 177.512 176.300 -0.932 0.000 1.044 132 R CA 0.284 55.952 56.100 -0.721 0.000 1.004 132 R CB -0.529 29.538 30.300 -0.387 0.000 0.968 132 R HN 0.659 nan 8.270 nan 0.000 0.438 133 H N 0.908 119.640 119.070 -0.563 0.000 2.357 133 H HA -0.004 4.607 4.556 0.091 0.000 0.301 133 H C 0.390 175.308 175.328 -0.683 0.000 1.082 133 H CA 0.517 56.120 56.048 -0.742 0.000 1.342 133 H CB 0.184 29.737 29.762 -0.348 0.000 1.389 133 H HN 0.282 nan 8.280 nan 0.000 0.511 134 M N 1.338 120.817 119.600 -0.202 0.000 2.383 134 M HA 0.395 4.930 4.480 0.090 0.000 0.325 134 M C -1.736 174.614 176.300 0.083 0.000 1.092 134 M CA -1.248 54.050 55.300 -0.003 0.000 0.961 134 M CB 2.174 34.788 32.600 0.024 0.000 1.672 134 M HN 0.212 nan 8.290 nan 0.000 0.438 135 L N 4.753 126.057 121.223 0.135 0.000 2.504 135 L HA 0.522 4.916 4.340 0.090 0.000 0.265 135 L C -0.758 175.845 176.870 -0.444 0.000 0.975 135 L CA 0.153 54.953 54.840 -0.067 0.000 0.864 135 L CB 1.623 43.779 42.059 0.161 0.000 1.212 135 L HN 0.845 nan 8.230 nan 0.000 0.416 136 S N 3.518 118.832 115.700 -0.643 0.000 2.726 136 S HA 0.749 5.274 4.470 0.090 0.000 0.308 136 S C -2.354 171.620 174.600 -1.044 0.000 1.115 136 S CA -1.414 56.309 58.200 -0.795 0.000 0.965 136 S CB 1.626 64.578 63.200 -0.414 0.000 1.145 136 S HN 0.363 nan 8.310 nan 0.000 0.532 137 P HA -0.131 nan 4.420 nan 0.000 0.215 137 P C 1.406 178.571 177.300 -0.224 0.000 1.153 137 P CA 1.352 64.240 63.100 -0.353 0.000 0.853 137 P CB -0.023 31.573 31.700 -0.173 0.000 0.788 138 E N -0.250 119.829 120.200 -0.201 0.000 2.152 138 E HA -0.174 4.231 4.350 0.090 0.000 0.192 138 E C 2.049 178.579 176.600 -0.117 0.000 0.983 138 E CA 1.016 57.351 56.400 -0.109 0.000 0.818 138 E CB -0.795 28.858 29.700 -0.077 0.000 0.758 138 E HN 0.105 nan 8.360 nan 0.000 0.467 139 R N 1.688 122.076 120.500 -0.188 0.000 2.090 139 R HA -0.008 4.387 4.340 0.090 0.000 0.228 139 R C 2.412 178.631 176.300 -0.136 0.000 1.110 139 R CA 1.673 57.684 56.100 -0.149 0.000 0.973 139 R CB -0.968 29.228 30.300 -0.174 0.000 0.869 139 R HN 0.184 nan 8.270 nan 0.000 0.440 140 S N -0.108 115.451 115.700 -0.235 0.000 2.356 140 S HA -0.059 4.465 4.470 0.090 0.000 0.223 140 S C 1.873 176.480 174.600 0.011 0.000 1.032 140 S CA 1.298 59.422 58.200 -0.127 0.000 1.005 140 S CB -0.240 62.853 63.200 -0.179 0.000 0.867 140 S HN 0.314 nan 8.310 nan 0.000 0.449 141 I N 1.960 122.547 120.570 0.029 0.000 2.286 141 I HA -0.113 4.111 4.170 0.090 0.000 0.248 141 I C 2.568 178.748 176.117 0.104 0.000 1.115 141 I CA 1.521 62.889 61.300 0.114 0.000 1.392 141 I CB -1.604 36.480 38.000 0.141 0.000 1.065 141 I HN 0.566 nan 8.210 nan 0.000 0.418 142 E N 1.313 121.542 120.200 0.048 0.000 2.051 142 E HA -0.204 4.200 4.350 0.090 0.000 0.192 142 E C 2.407 179.061 176.600 0.089 0.000 0.991 142 E CA 1.229 57.667 56.400 0.063 0.000 0.799 142 E CB -0.006 29.701 29.700 0.012 0.000 0.748 142 E HN 0.433 nan 8.360 nan 0.000 0.449 143 I N 0.822 121.419 120.570 0.046 0.000 2.226 143 I HA -0.302 3.923 4.170 0.090 0.000 0.245 143 I C 2.599 178.748 176.117 0.052 0.000 1.100 143 I CA 1.288 62.608 61.300 0.033 0.000 1.374 143 I CB -0.330 37.683 38.000 0.022 0.000 1.057 143 I HN 0.218 nan 8.210 nan 0.000 0.413 144 Q N -0.429 119.423 119.800 0.087 0.000 2.170 144 Q HA -0.280 4.114 4.340 0.090 0.000 0.203 144 Q C 2.098 178.169 176.000 0.117 0.000 0.976 144 Q CA 1.798 57.663 55.803 0.103 0.000 0.858 144 Q CB -0.303 28.517 28.738 0.136 0.000 0.907 144 Q HN 0.590 nan 8.270 nan 0.000 0.433 145 H N 0.628 119.726 119.070 0.046 0.000 2.326 145 H HA -0.046 4.565 4.556 0.091 0.000 0.301 145 H C 1.806 177.143 175.328 0.015 0.000 1.081 145 H CA 1.367 57.429 56.048 0.023 0.000 1.334 145 H CB -0.205 29.548 29.762 -0.015 0.000 1.385 145 H HN 0.103 nan 8.280 nan 0.000 0.504 146 L N -0.028 121.117 121.223 -0.131 0.000 2.042 146 L HA -0.199 4.196 4.340 0.090 0.000 0.210 146 L C 2.505 179.280 176.870 -0.158 0.000 1.076 146 L CA 1.269 55.995 54.840 -0.189 0.000 0.749 146 L CB -0.432 41.589 42.059 -0.064 0.000 0.893 146 L HN 0.340 nan 8.230 nan 0.000 0.432 147 L N -0.525 120.650 121.223 -0.079 0.000 2.201 147 L HA -0.041 4.353 4.340 0.090 0.000 0.212 147 L C 1.445 178.312 176.870 -0.005 0.000 1.105 147 L CA 0.801 55.616 54.840 -0.042 0.000 0.775 147 L CB -0.724 41.330 42.059 -0.009 0.000 0.913 147 L HN 0.543 nan 8.230 nan 0.000 0.440 148 G N 0.553 109.339 108.800 -0.023 0.000 2.171 148 G HA2 -0.256 3.758 3.960 0.090 0.000 0.238 148 G HA3 -0.256 3.758 3.960 0.090 0.000 0.238 148 G C 0.298 175.314 174.900 0.193 0.000 1.039 148 G CA 0.242 45.371 45.100 0.050 0.000 0.759 148 G HN 0.444 nan 8.290 nan 0.000 0.501 149 S N -0.804 114.984 115.700 0.148 0.000 2.593 149 S HA 0.502 5.026 4.470 0.090 0.000 0.269 149 S C 0.898 175.612 174.600 0.190 0.000 1.334 149 S CA 0.163 58.470 58.200 0.178 0.000 1.015 149 S CB 1.722 64.980 63.200 0.097 0.000 0.912 149 S HN 0.189 nan 8.310 nan 0.000 0.541 150 D N 0.440 120.954 120.400 0.190 0.000 2.216 150 D HA 0.157 4.851 4.640 0.090 0.000 0.208 150 D C 0.276 176.640 176.300 0.105 0.000 0.960 150 D CA 0.993 55.087 54.000 0.156 0.000 0.861 150 D CB 0.176 41.075 40.800 0.165 0.000 0.985 150 D HN 0.502 nan 8.370 nan 0.000 0.493 151 I N 2.266 122.839 120.570 0.004 0.000 2.382 151 I HA 0.160 4.384 4.170 0.090 0.000 0.285 151 I C -0.503 175.538 176.117 -0.127 0.000 1.007 151 I CA -0.595 60.608 61.300 -0.161 0.000 1.142 151 I CB 2.322 40.046 38.000 -0.460 0.000 1.289 151 I HN -0.351 nan 8.210 nan 0.000 0.453 152 V N 6.736 126.626 119.914 -0.040 0.000 2.465 152 V HA 0.384 4.558 4.120 0.090 0.000 0.279 152 V C 0.417 176.504 176.094 -0.011 0.000 1.045 152 V CA -0.500 61.824 62.300 0.040 0.000 0.938 152 V CB 1.527 33.477 31.823 0.211 0.000 0.986 152 V HN 0.576 nan 8.190 nan 0.000 0.467 153 M N 3.551 123.174 119.600 0.039 0.000 2.318 153 M HA 0.543 5.077 4.480 0.090 0.000 0.347 153 M C 0.245 176.605 176.300 0.101 0.000 1.175 153 M CA -0.512 54.826 55.300 0.063 0.000 1.075 153 M CB 1.369 34.018 32.600 0.082 0.000 1.614 153 M HN 0.731 nan 8.290 nan 0.000 0.456 154 A N 2.748 125.609 122.820 0.069 0.000 2.407 154 A HA 0.376 4.751 4.320 0.090 0.000 0.248 154 A C -0.527 177.170 177.584 0.187 0.000 1.082 154 A CA -0.311 51.805 52.037 0.133 0.000 0.785 154 A CB 0.022 19.059 19.000 0.063 0.000 1.020 154 A HN 0.684 nan 8.150 nan 0.000 0.489 155 F N 1.853 121.861 119.950 0.097 0.000 2.443 155 F HA 0.493 5.074 4.527 0.090 0.000 0.353 155 F C 0.466 176.422 175.800 0.261 0.000 1.101 155 F CA 0.580 58.650 58.000 0.117 0.000 1.226 155 F CB 0.550 39.561 39.000 0.017 0.000 1.140 155 F HN 0.804 nan 8.300 nan 0.000 0.557 156 A N 4.411 127.067 122.820 -0.274 0.000 2.507 156 A HA 0.624 4.998 4.320 0.090 0.000 0.284 156 A C -1.390 176.115 177.584 -0.132 0.000 1.281 156 A CA -0.798 51.218 52.037 -0.035 0.000 0.744 156 A CB 1.195 20.162 19.000 -0.055 0.000 1.332 156 A HN 0.687 nan 8.150 nan 0.000 0.454 157 E N 0.010 120.141 120.200 -0.116 0.000 2.267 157 E HA 0.475 4.879 4.350 0.090 0.000 0.248 157 E C -1.134 175.405 176.600 -0.101 0.000 0.899 157 E CA -0.615 55.700 56.400 -0.142 0.000 0.764 157 E CB 0.647 30.159 29.700 -0.312 0.000 1.227 157 E HN 0.750 nan 8.360 nan 0.000 0.421 158 C N 2.955 122.222 119.300 -0.056 0.000 2.601 158 C HA 0.413 4.927 4.460 0.090 0.000 0.409 158 C C 0.579 175.568 174.990 -0.001 0.000 1.293 158 C CA -0.763 58.247 59.018 -0.014 0.000 2.101 158 C CB 0.122 27.895 27.740 0.055 0.000 2.639 158 C HN 0.597 nan 8.230 nan 0.000 0.592 159 T N 5.094 119.655 114.554 0.012 0.000 2.767 159 T HA 0.450 4.854 4.350 0.090 0.000 0.288 159 T C -1.838 172.900 174.700 0.062 0.000 0.963 159 T CA -0.367 61.751 62.100 0.030 0.000 1.019 159 T CB 0.793 69.688 68.868 0.045 0.000 0.923 159 T HN 0.652 nan 8.240 nan 0.000 0.468 160 P HA 0.163 nan 4.420 nan 0.000 0.272 160 P C -1.335 176.036 177.300 0.119 0.000 1.230 160 P CA -0.480 62.668 63.100 0.081 0.000 0.788 160 P CB 0.671 32.396 31.700 0.041 0.000 0.949 161 Y N 1.933 122.238 120.300 0.009 0.000 2.335 161 Y HA 0.452 5.057 4.550 0.091 0.000 0.338 161 Y C -2.084 173.819 175.900 0.006 0.000 0.977 161 Y CA -2.131 55.969 58.100 0.001 0.000 1.114 161 Y CB 0.548 38.999 38.460 -0.014 0.000 1.182 161 Y HN 0.329 nan 8.280 nan 0.000 0.463 162 P HA 0.648 nan 4.420 nan 0.000 0.274 162 P C -1.701 175.468 177.300 -0.219 0.000 1.256 162 P CA -0.618 62.042 63.100 -0.734 0.000 0.795 162 P CB 1.021 32.352 31.700 -0.615 0.000 1.038 163 A N -0.006 122.760 122.820 -0.091 0.000 2.427 163 A HA 0.607 4.981 4.320 0.090 0.000 0.298 163 A C -0.106 177.584 177.584 0.177 0.000 1.036 163 A CA -0.546 51.530 52.037 0.065 0.000 0.701 163 A CB 0.795 19.877 19.000 0.136 0.000 1.250 163 A HN 0.599 nan 8.150 nan 0.000 0.412 164 T N 0.616 115.220 114.554 0.084 0.000 2.868 164 T HA 0.448 4.852 4.350 0.090 0.000 0.292 164 T C -1.826 172.829 174.700 -0.075 0.000 1.028 164 T CA -1.180 60.940 62.100 0.032 0.000 1.059 164 T CB 0.715 69.567 68.868 -0.028 0.000 0.991 164 T HN 0.241 nan 8.240 nan 0.000 0.531 165 P HA -0.180 nan 4.420 nan 0.000 0.215 165 P C 2.037 179.148 177.300 -0.315 0.000 1.157 165 P CA 1.776 64.458 63.100 -0.696 0.000 0.874 165 P CB -0.155 31.142 31.700 -0.672 0.000 0.790 166 S N -0.430 115.155 115.700 -0.191 0.000 2.368 166 S HA -0.196 4.328 4.470 0.090 0.000 0.225 166 S C 2.141 176.695 174.600 -0.077 0.000 1.030 166 S CA 0.984 59.114 58.200 -0.118 0.000 0.999 166 S CB -1.010 62.137 63.200 -0.089 0.000 0.844 166 S HN 0.056 nan 8.310 nan 0.000 0.459 167 R N 1.778 122.244 120.500 -0.056 0.000 2.073 167 R HA 0.012 4.406 4.340 0.090 0.000 0.234 167 R C 2.447 178.745 176.300 -0.004 0.000 1.134 167 R CA 1.370 57.456 56.100 -0.025 0.000 0.952 167 R CB -0.858 29.438 30.300 -0.007 0.000 0.850 167 R HN 0.493 nan 8.270 nan 0.000 0.433 168 A N 0.693 123.535 122.820 0.037 0.000 1.969 168 A HA -0.030 4.344 4.320 0.090 0.000 0.218 168 A C 2.313 179.920 177.584 0.039 0.000 1.169 168 A CA 1.488 53.586 52.037 0.102 0.000 0.635 168 A CB -0.565 18.633 19.000 0.329 0.000 0.810 168 A HN 0.567 nan 8.150 nan 0.000 0.445 169 A N -0.497 122.311 122.820 -0.021 0.000 1.855 169 A HA -0.048 4.326 4.320 0.090 0.000 0.215 169 A C 2.442 179.998 177.584 -0.047 0.000 1.191 169 A CA 1.978 53.992 52.037 -0.039 0.000 0.613 169 A CB -0.940 18.016 19.000 -0.075 0.000 0.829 169 A HN 0.435 nan 8.150 nan 0.000 0.442 170 S N -0.417 115.249 115.700 -0.057 0.000 2.382 170 S HA -0.130 4.394 4.470 0.090 0.000 0.228 170 S C 2.301 176.840 174.600 -0.102 0.000 1.027 170 S CA 1.416 59.573 58.200 -0.072 0.000 0.991 170 S CB -0.316 62.846 63.200 -0.063 0.000 0.823 170 S HN 0.633 nan 8.310 nan 0.000 0.469 171 S N 0.984 116.630 115.700 -0.089 0.000 2.368 171 S HA -0.005 4.519 4.470 0.090 0.000 0.224 171 S C 1.957 176.473 174.600 -0.139 0.000 1.029 171 S CA 0.926 59.051 58.200 -0.125 0.000 0.988 171 S CB -0.324 62.831 63.200 -0.075 0.000 0.838 171 S HN 0.412 nan 8.310 nan 0.000 0.462 172 M N 1.460 121.014 119.600 -0.076 0.000 2.086 172 M HA -0.092 4.443 4.480 0.090 0.000 0.261 172 M C 1.750 178.003 176.300 -0.078 0.000 1.067 172 M CA 1.817 57.082 55.300 -0.058 0.000 1.116 172 M CB -1.056 31.539 32.600 -0.008 0.000 1.348 172 M HN 0.363 nan 8.290 nan 0.000 0.407 173 E N -0.364 119.788 120.200 -0.080 0.000 2.085 173 E HA -0.260 4.144 4.350 0.090 0.000 0.194 173 E C 2.078 178.600 176.600 -0.129 0.000 0.994 173 E CA 1.657 58.011 56.400 -0.077 0.000 0.801 173 E CB -0.213 29.448 29.700 -0.064 0.000 0.743 173 E HN 0.474 nan 8.360 nan 0.000 0.453 174 R N 0.710 121.071 120.500 -0.231 0.000 2.066 174 R HA -0.078 4.316 4.340 0.090 0.000 0.232 174 R C 2.275 178.262 176.300 -0.523 0.000 1.131 174 R CA 1.815 57.650 56.100 -0.442 0.000 0.955 174 R CB -0.278 29.654 30.300 -0.614 0.000 0.851 174 R HN -0.067 nan 8.270 nan 0.000 0.432 175 S N 0.149 115.628 115.700 -0.368 0.000 2.383 175 S HA -0.109 4.415 4.470 0.090 0.000 0.229 175 S C 1.718 176.320 174.600 0.005 0.000 1.030 175 S CA 1.380 59.479 58.200 -0.169 0.000 1.002 175 S CB -0.116 63.014 63.200 -0.116 0.000 0.829 175 S HN 0.289 nan 8.310 nan 0.000 0.467 176 M N 0.937 120.531 119.600 -0.011 0.000 2.254 176 M HA 0.071 4.605 4.480 0.090 0.000 0.265 176 M C 1.973 178.347 176.300 0.122 0.000 1.066 176 M CA 1.143 56.483 55.300 0.066 0.000 1.123 176 M CB -1.077 31.550 32.600 0.045 0.000 1.388 176 M HN 0.248 nan 8.290 nan 0.000 0.425 177 R N -1.245 119.308 120.500 0.088 0.000 2.073 177 R HA -0.155 4.239 4.340 0.090 0.000 0.229 177 R C 2.033 178.545 176.300 0.353 0.000 1.120 177 R CA 1.168 57.367 56.100 0.166 0.000 0.967 177 R CB -0.195 30.170 30.300 0.108 0.000 0.862 177 R HN 0.363 nan 8.270 nan 0.000 0.436 178 W N 0.529 121.895 121.300 0.110 0.000 2.425 178 W HA 0.082 4.796 4.660 0.090 0.000 0.277 178 W C 2.247 178.864 176.519 0.164 0.000 1.231 178 W CA 0.406 57.841 57.345 0.150 0.000 1.248 178 W CB -0.719 28.846 29.460 0.175 0.000 1.117 178 W HN 0.162 nan 8.180 nan 0.000 0.568 179 A N 0.185 123.224 122.820 0.364 0.000 1.930 179 A HA -0.189 4.185 4.320 0.090 0.000 0.217 179 A C 2.038 179.849 177.584 0.378 0.000 1.175 179 A CA 2.067 54.305 52.037 0.336 0.000 0.627 179 A CB -0.540 18.615 19.000 0.260 0.000 0.815 179 A HN 0.094 nan 8.150 nan 0.000 0.443 180 K N 0.234 120.806 120.400 0.286 0.000 2.025 180 K HA -0.062 4.313 4.320 0.090 0.000 0.207 180 K C 2.090 178.792 176.600 0.170 0.000 1.049 180 K CA 1.638 58.043 56.287 0.196 0.000 0.933 180 K CB -0.334 32.259 32.500 0.156 0.000 0.714 180 K HN 0.451 nan 8.250 nan 0.000 0.438 181 R N -0.218 120.399 120.500 0.195 0.000 2.081 181 R HA -0.035 4.360 4.340 0.090 0.000 0.235 181 R C 2.436 178.820 176.300 0.140 0.000 1.131 181 R CA 1.651 57.838 56.100 0.145 0.000 0.960 181 R CB -0.392 29.990 30.300 0.137 0.000 0.856 181 R HN 0.125 nan 8.270 nan 0.000 0.436 182 S N 0.529 116.346 115.700 0.195 0.000 2.370 182 S HA -0.176 4.348 4.470 0.090 0.000 0.226 182 S C 1.827 176.553 174.600 0.211 0.000 1.033 182 S CA 1.467 59.790 58.200 0.205 0.000 1.011 182 S CB -0.227 63.129 63.200 0.260 0.000 0.852 182 S HN 0.193 nan 8.310 nan 0.000 0.457 183 R N 2.089 122.704 120.500 0.191 0.000 2.073 183 R HA -0.092 4.303 4.340 0.090 0.000 0.234 183 R C 1.388 177.755 176.300 0.112 0.000 1.134 183 R CA 1.945 58.093 56.100 0.081 0.000 0.952 183 R CB -1.101 29.145 30.300 -0.090 0.000 0.850 183 R HN 0.253 nan 8.270 nan 0.000 0.433 184 D N 0.100 120.555 120.400 0.091 0.000 2.117 184 D HA -0.067 4.628 4.640 0.090 0.000 0.198 184 D C 1.748 178.093 176.300 0.075 0.000 0.982 184 D CA 1.788 55.830 54.000 0.069 0.000 0.828 184 D CB -0.500 40.332 40.800 0.054 0.000 0.967 184 D HN 0.362 nan 8.370 nan 0.000 0.464 185 A N 0.500 123.374 122.820 0.090 0.000 1.883 185 A HA -0.187 4.188 4.320 0.090 0.000 0.217 185 A C 2.150 179.783 177.584 0.081 0.000 1.186 185 A CA 1.147 53.222 52.037 0.063 0.000 0.624 185 A CB -1.085 17.951 19.000 0.061 0.000 0.822 185 A HN 0.257 nan 8.150 nan 0.000 0.444 186 F N 1.178 121.128 119.950 -0.001 0.000 2.102 186 F HA -0.196 4.385 4.527 0.090 0.000 0.298 186 F C 1.712 177.495 175.800 -0.029 0.000 1.105 186 F CA 2.189 60.186 58.000 -0.005 0.000 1.239 186 F CB -0.115 38.901 39.000 0.027 0.000 0.991 186 F HN 0.235 nan 8.300 nan 0.000 0.474 187 D N -0.479 120.015 120.400 0.156 0.000 2.219 187 D HA -0.118 4.576 4.640 0.090 0.000 0.205 187 D C 2.390 178.655 176.300 -0.059 0.000 0.970 187 D CA 1.245 55.269 54.000 0.040 0.000 0.851 187 D CB -0.304 40.542 40.800 0.077 0.000 0.943 187 D HN 0.244 nan 8.370 nan 0.000 0.488 188 S N -0.122 115.543 115.700 -0.059 0.000 2.428 188 S HA -0.047 4.478 4.470 0.090 0.000 0.230 188 S C 1.197 175.718 174.600 -0.133 0.000 1.014 188 S CA 0.184 58.339 58.200 -0.075 0.000 0.957 188 S CB 0.214 63.382 63.200 -0.054 0.000 0.784 188 S HN 0.135 nan 8.310 nan 0.000 0.499 189 R N 2.269 122.642 120.500 -0.211 0.000 2.296 189 R HA 0.111 4.505 4.340 0.090 0.000 0.327 189 R C 1.402 177.527 176.300 -0.292 0.000 1.137 189 R CA -0.245 55.677 56.100 -0.298 0.000 1.020 189 R CB 0.351 30.381 30.300 -0.450 0.000 1.110 189 R HN 0.349 nan 8.270 nan 0.000 0.499 190 K N 2.464 122.748 120.400 -0.192 0.000 2.032 190 K HA -0.261 4.113 4.320 0.090 0.000 0.209 190 K C 1.398 177.913 176.600 -0.141 0.000 1.048 190 K CA 1.764 57.965 56.287 -0.144 0.000 0.927 190 K CB -0.054 32.394 32.500 -0.087 0.000 0.712 190 K HN 0.539 nan 8.250 nan 0.000 0.441 191 E N 0.812 120.937 120.200 -0.124 0.000 2.118 191 E HA -0.294 4.111 4.350 0.090 0.000 0.195 191 E C 2.345 178.904 176.600 -0.069 0.000 0.992 191 E CA 1.518 57.886 56.400 -0.054 0.000 0.804 191 E CB 0.021 29.737 29.700 0.025 0.000 0.741 191 E HN 0.595 nan 8.360 nan 0.000 0.458 192 Q N -0.316 119.369 119.800 -0.192 0.000 2.062 192 Q HA -0.074 4.320 4.340 0.090 0.000 0.196 192 Q C 2.041 177.742 176.000 -0.499 0.000 0.967 192 Q CA 1.162 56.800 55.803 -0.276 0.000 0.832 192 Q CB -0.148 28.335 28.738 -0.426 0.000 0.899 192 Q HN 0.311 nan 8.270 nan 0.000 0.442 193 A N 0.586 123.046 122.820 -0.599 0.000 2.067 193 A HA -0.171 4.204 4.320 0.090 0.000 0.219 193 A C 1.596 179.148 177.584 -0.054 0.000 1.158 193 A CA 1.449 53.234 52.037 -0.419 0.000 0.661 193 A CB -0.290 18.558 19.000 -0.254 0.000 0.801 193 A HN 0.512 nan 8.150 nan 0.000 0.452 194 E N -1.030 119.135 120.200 -0.059 0.000 2.318 194 E HA -0.035 4.369 4.350 0.090 0.000 0.193 194 E C 0.929 177.559 176.600 0.050 0.000 0.998 194 E CA 0.876 57.283 56.400 0.012 0.000 0.859 194 E CB 0.046 29.742 29.700 -0.006 0.000 0.812 194 E HN 0.749 nan 8.360 nan 0.000 0.492 195 N N -0.363 118.366 118.700 0.049 0.000 2.257 195 N HA 0.137 4.931 4.740 0.090 0.000 0.200 195 N C -0.188 175.403 175.510 0.135 0.000 1.163 195 N CA 0.098 53.195 53.050 0.079 0.000 0.891 195 N CB 1.128 39.644 38.487 0.048 0.000 1.067 195 N HN -0.034 nan 8.380 nan 0.000 0.497 196 A N 0.260 123.192 122.820 0.187 0.000 2.282 196 A HA 0.904 5.279 4.320 0.090 0.000 0.324 196 A C -0.733 177.089 177.584 0.397 0.000 1.119 196 A CA -0.574 51.639 52.037 0.292 0.000 0.880 196 A CB 0.886 20.097 19.000 0.351 0.000 1.294 196 A HN 0.131 nan 8.150 nan 0.000 0.493 197 A N -0.641 122.323 122.820 0.240 0.000 2.354 197 A HA 0.735 5.109 4.320 0.090 0.000 0.321 197 A C -1.295 176.155 177.584 -0.222 0.000 1.125 197 A CA -0.444 51.569 52.037 -0.040 0.000 0.799 197 A CB 1.211 20.071 19.000 -0.233 0.000 1.293 197 A HN 1.469 nan 8.150 nan 0.000 0.452 198 L N 1.248 122.225 121.223 -0.410 0.000 2.376 198 L HA 0.762 5.156 4.340 0.090 0.000 0.275 198 L C -1.844 175.078 176.870 0.087 0.000 0.987 198 L CA -0.282 54.319 54.840 -0.399 0.000 0.828 198 L CB 1.109 42.603 42.059 -0.942 0.000 1.249 198 L HN 0.537 nan 8.230 nan 0.000 0.409 199 F N 2.530 122.336 119.950 -0.240 0.000 2.422 199 F HA 0.775 5.358 4.527 0.092 0.000 0.333 199 F C 0.974 176.463 175.800 -0.518 0.000 1.095 199 F CA -0.909 56.910 58.000 -0.301 0.000 1.038 199 F CB 1.938 40.829 39.000 -0.181 0.000 1.156 199 F HN 0.551 nan 8.300 nan 0.000 0.483 200 G N 2.607 110.843 108.800 -0.939 0.000 2.434 200 G HA2 0.666 4.680 3.960 0.090 0.000 0.330 200 G HA3 0.666 4.680 3.960 0.090 0.000 0.330 200 G C -1.137 173.441 174.900 -0.538 0.000 1.155 200 G CA -0.639 43.624 45.100 -1.394 0.000 0.917 200 G HN 0.522 nan 8.290 nan 0.000 0.493 201 I N 0.888 121.250 120.570 -0.346 0.000 2.410 201 I HA 0.231 4.456 4.170 0.090 0.000 0.286 201 I C 0.266 176.315 176.117 -0.114 0.000 1.009 201 I CA -0.560 60.638 61.300 -0.170 0.000 1.111 201 I CB 1.896 39.818 38.000 -0.130 0.000 1.262 201 I HN 0.444 nan 8.210 nan 0.000 0.443 202 Q N 5.805 125.561 119.800 -0.073 0.000 2.352 202 Q HA 0.195 4.590 4.340 0.090 0.000 0.260 202 Q C -0.796 175.176 176.000 -0.047 0.000 0.976 202 Q CA 0.060 55.837 55.803 -0.042 0.000 0.881 202 Q CB 1.132 29.851 28.738 -0.033 0.000 1.235 202 Q HN 0.543 nan 8.270 nan 0.000 0.419 203 Q N 0.963 120.750 119.800 -0.022 0.000 3.274 203 Q HA 0.532 4.927 4.340 0.090 0.000 0.303 203 Q C -0.020 175.997 176.000 0.028 0.000 1.005 203 Q CA 0.029 55.824 55.803 -0.013 0.000 0.831 203 Q CB 1.633 30.356 28.738 -0.025 0.000 1.538 203 Q HN 0.975 nan 8.270 nan 0.000 0.481 204 G N -0.174 108.660 108.800 0.057 0.000 2.183 204 G HA2 -0.197 3.818 3.960 0.090 0.000 0.168 204 G HA3 -0.197 3.818 3.960 0.090 0.000 0.168 204 G C 0.357 175.356 174.900 0.165 0.000 1.008 204 G CA 1.015 46.190 45.100 0.126 0.000 0.677 204 G HN 0.783 nan 8.290 nan 0.000 0.498 205 S N -2.193 113.559 115.700 0.086 0.000 3.938 205 S HA -0.366 4.158 4.470 0.090 0.000 0.624 205 S C 1.784 176.321 174.600 -0.106 0.000 2.186 205 S CA 3.499 61.704 58.200 0.008 0.000 4.144 205 S CB -1.226 62.001 63.200 0.046 0.000 0.230 205 S HN 2.035 nan 8.310 nan 0.000 0.755 206 V N -0.230 119.430 119.914 -0.424 0.000 3.376 206 V HA 0.570 4.744 4.120 0.090 0.000 0.313 206 V C 0.101 176.009 176.094 -0.310 0.000 1.393 206 V CA 0.149 62.267 62.300 -0.303 0.000 1.125 206 V CB -0.560 31.091 31.823 -0.286 0.000 1.037 206 V HN 0.464 nan 8.190 nan 0.000 0.440 207 F N 2.450 122.483 119.950 0.139 0.000 2.391 207 F HA 0.490 5.072 4.527 0.091 0.000 0.359 207 F C 1.652 177.426 175.800 -0.044 0.000 1.122 207 F CA -0.947 57.065 58.000 0.020 0.000 1.120 207 F CB 1.311 40.312 39.000 0.001 0.000 1.142 207 F HN 0.287 nan 8.300 nan 0.000 0.483 208 E N 1.759 121.838 120.200 -0.202 0.000 2.208 208 E HA -0.210 4.195 4.350 0.090 0.000 0.193 208 E C 1.355 177.884 176.600 -0.119 0.000 0.988 208 E CA 1.327 57.492 56.400 -0.392 0.000 0.828 208 E CB -0.232 28.727 29.700 -1.234 0.000 0.763 208 E HN 0.650 nan 8.360 nan 0.000 0.478 209 N N 1.557 120.219 118.700 -0.062 0.000 2.142 209 N HA -0.176 4.618 4.740 0.090 0.000 0.186 209 N C 1.789 177.307 175.510 0.014 0.000 1.023 209 N CA 1.002 54.033 53.050 -0.031 0.000 0.852 209 N CB -0.416 38.050 38.487 -0.036 0.000 0.998 209 N HN 0.188 nan 8.380 nan 0.000 0.424 210 L N 1.120 122.383 121.223 0.066 0.000 2.056 210 L HA 0.049 4.444 4.340 0.090 0.000 0.207 210 L C 2.699 179.616 176.870 0.078 0.000 1.078 210 L CA 1.202 56.091 54.840 0.081 0.000 0.749 210 L CB -0.689 41.465 42.059 0.157 0.000 0.901 210 L HN 0.105 nan 8.230 nan 0.000 0.433 211 R N -0.722 119.844 120.500 0.109 0.000 2.081 211 R HA -0.182 4.212 4.340 0.090 0.000 0.235 211 R C 2.186 178.525 176.300 0.065 0.000 1.131 211 R CA 1.170 57.336 56.100 0.110 0.000 0.960 211 R CB -0.519 29.912 30.300 0.218 0.000 0.856 211 R HN 0.383 nan 8.270 nan 0.000 0.436 212 Q N 1.122 120.950 119.800 0.047 0.000 2.079 212 Q HA -0.130 4.264 4.340 0.090 0.000 0.200 212 Q C 1.961 177.968 176.000 0.012 0.000 0.974 212 Q CA 1.683 57.498 55.803 0.020 0.000 0.840 212 Q CB -0.052 28.686 28.738 -0.001 0.000 0.898 212 Q HN 0.366 nan 8.270 nan 0.000 0.430 213 Q N -0.820 118.989 119.800 0.015 0.000 2.084 213 Q HA -0.139 4.255 4.340 0.090 0.000 0.202 213 Q C 2.221 178.233 176.000 0.021 0.000 0.978 213 Q CA 1.492 57.303 55.803 0.014 0.000 0.844 213 Q CB -0.288 28.456 28.738 0.010 0.000 0.898 213 Q HN 0.379 nan 8.270 nan 0.000 0.426 214 S N 0.158 115.873 115.700 0.025 0.000 2.368 214 S HA -0.158 4.366 4.470 0.090 0.000 0.225 214 S C 1.990 176.608 174.600 0.029 0.000 1.030 214 S CA 1.098 59.314 58.200 0.027 0.000 0.999 214 S CB -0.174 63.039 63.200 0.022 0.000 0.844 214 S HN 0.451 nan 8.310 nan 0.000 0.459 215 A N 1.391 124.217 122.820 0.009 0.000 1.902 215 A HA -0.102 4.272 4.320 0.090 0.000 0.217 215 A C 1.902 179.478 177.584 -0.013 0.000 1.181 215 A CA 1.864 53.886 52.037 -0.025 0.000 0.623 215 A CB -0.827 18.137 19.000 -0.060 0.000 0.818 215 A HN 0.555 nan 8.150 nan 0.000 0.443 216 D N 0.119 120.521 120.400 0.004 0.000 2.117 216 D HA -0.038 4.656 4.640 0.090 0.000 0.198 216 D C 2.281 178.612 176.300 0.052 0.000 0.982 216 D CA 1.515 55.524 54.000 0.016 0.000 0.828 216 D CB -0.503 40.304 40.800 0.012 0.000 0.967 216 D HN 0.408 nan 8.370 nan 0.000 0.464 217 A N 0.821 123.680 122.820 0.065 0.000 1.883 217 A HA -0.163 4.211 4.320 0.090 0.000 0.217 217 A C 2.159 179.842 177.584 0.166 0.000 1.186 217 A CA 1.023 53.117 52.037 0.095 0.000 0.624 217 A CB -0.747 18.304 19.000 0.085 0.000 0.822 217 A HN 0.143 nan 8.150 nan 0.000 0.444 218 L N -0.379 120.964 121.223 0.200 0.000 2.042 218 L HA -0.157 4.237 4.340 0.090 0.000 0.210 218 L C 2.959 180.114 176.870 0.476 0.000 1.076 218 L CA 2.038 57.108 54.840 0.383 0.000 0.749 218 L CB -1.050 41.198 42.059 0.315 0.000 0.893 218 L HN 0.415 nan 8.230 nan 0.000 0.432 219 A N -1.348 121.621 122.820 0.248 0.000 1.930 219 A HA -0.234 4.140 4.320 0.090 0.000 0.217 219 A C 2.331 180.001 177.584 0.144 0.000 1.175 219 A CA 1.604 53.744 52.037 0.172 0.000 0.627 219 A CB -0.530 18.477 19.000 0.012 0.000 0.815 219 A HN 0.515 nan 8.150 nan 0.000 0.443 220 E N -0.105 120.163 120.200 0.114 0.000 2.077 220 E HA -0.170 4.234 4.350 0.090 0.000 0.193 220 E C 1.859 178.495 176.600 0.059 0.000 0.989 220 E CA 1.336 57.781 56.400 0.074 0.000 0.800 220 E CB -0.206 29.533 29.700 0.064 0.000 0.746 220 E HN 0.679 nan 8.360 nan 0.000 0.452 221 I N 0.191 120.812 120.570 0.085 0.000 2.163 221 I HA -0.050 4.174 4.170 0.090 0.000 0.240 221 I C 1.093 177.109 176.117 -0.168 0.000 1.081 221 I CA 0.932 62.217 61.300 -0.026 0.000 1.353 221 I CB -0.323 37.691 38.000 0.025 0.000 1.054 221 I HN 0.311 nan 8.210 nan 0.000 0.407 222 G N 0.870 109.604 108.800 -0.110 0.000 3.338 222 G HA2 -0.135 3.879 3.960 0.090 0.000 0.686 222 G HA3 -0.135 3.879 3.960 0.090 0.000 0.686 222 G C -0.873 173.680 174.900 -0.580 0.000 1.053 222 G CA -0.871 44.150 45.100 -0.132 0.000 0.852 222 G HN 0.073 nan 8.290 nan 0.000 0.545 223 F N 0.491 120.334 119.950 -0.178 0.000 2.650 223 F HA 0.552 5.133 4.527 0.090 0.000 0.320 223 F C 1.003 176.499 175.800 -0.507 0.000 1.091 223 F CA -0.967 56.755 58.000 -0.462 0.000 0.962 223 F CB 1.549 40.083 39.000 -0.777 0.000 1.363 223 F HN 0.337 nan 8.300 nan 0.000 0.482 224 D N 0.270 120.440 120.400 -0.382 0.000 2.234 224 D HA 0.195 4.889 4.640 0.090 0.000 0.205 224 D C 0.629 176.491 176.300 -0.730 0.000 0.962 224 D CA 0.932 54.607 54.000 -0.542 0.000 0.855 224 D CB 0.398 40.691 40.800 -0.845 0.000 0.951 224 D HN 0.597 nan 8.370 nan 0.000 0.500 225 G N -0.877 107.171 108.800 -1.253 0.000 2.677 225 G HA2 0.475 4.489 3.960 0.090 0.000 0.291 225 G HA3 0.475 4.489 3.960 0.090 0.000 0.291 225 G C -2.039 172.005 174.900 -1.427 0.000 1.435 225 G CA -0.728 43.396 45.100 -1.627 0.000 0.826 225 G HN -0.086 nan 8.290 nan 0.000 0.491 226 Y N -0.067 119.904 120.300 -0.549 0.000 2.361 226 Y HA 0.693 5.297 4.550 0.091 0.000 0.337 226 Y C 0.547 176.382 175.900 -0.108 0.000 0.965 226 Y CA -0.637 57.306 58.100 -0.262 0.000 1.091 226 Y CB 2.384 40.761 38.460 -0.139 0.000 1.182 226 Y HN 0.808 nan 8.280 nan 0.000 0.450 227 A N 2.231 125.069 122.820 0.029 0.000 2.306 227 A HA 0.778 5.152 4.320 0.090 0.000 0.330 227 A C -1.063 176.456 177.584 -0.108 0.000 1.146 227 A CA -0.725 51.294 52.037 -0.029 0.000 0.827 227 A CB 0.797 19.736 19.000 -0.101 0.000 1.178 227 A HN 0.535 nan 8.150 nan 0.000 0.490 228 V N 2.476 122.285 119.914 -0.176 0.000 2.318 228 V HA 0.533 4.707 4.120 0.090 0.000 0.271 228 V C 0.968 176.943 176.094 -0.197 0.000 1.030 228 V CA 0.160 62.367 62.300 -0.156 0.000 0.844 228 V CB 0.647 32.384 31.823 -0.144 0.000 1.015 228 V HN 1.109 nan 8.190 nan 0.000 0.460 229 G N 2.560 111.263 108.800 -0.161 0.000 2.531 229 G HA2 0.558 4.572 3.960 0.090 0.000 0.313 229 G HA3 0.558 4.572 3.960 0.090 0.000 0.313 229 G C 0.910 175.735 174.900 -0.124 0.000 1.238 229 G CA 0.003 45.002 45.100 -0.168 0.000 0.994 229 G HN 1.497 nan 8.290 nan 0.000 0.493 230 G N -1.798 106.931 108.800 -0.118 0.000 2.184 230 G HA2 -0.235 3.779 3.960 0.090 0.000 0.264 230 G HA3 -0.235 3.779 3.960 0.090 0.000 0.264 230 G C 0.369 175.214 174.900 -0.091 0.000 0.975 230 G CA 0.750 45.806 45.100 -0.074 0.000 0.642 230 G HN 0.589 nan 8.290 nan 0.000 0.536 231 L N -1.061 120.086 121.223 -0.127 0.000 2.376 231 L HA 0.670 5.064 4.340 0.090 0.000 0.267 231 L C 1.688 178.477 176.870 -0.134 0.000 1.035 231 L CA -0.423 54.336 54.840 -0.136 0.000 0.800 231 L CB 1.369 43.356 42.059 -0.120 0.000 1.290 231 L HN 1.205 nan 8.230 nan 0.000 0.462 232 A N 0.731 123.471 122.820 -0.133 0.000 2.869 232 A HA -0.152 4.222 4.320 0.090 0.000 0.280 232 A C 0.318 177.852 177.584 -0.083 0.000 1.458 232 A CA 0.836 52.813 52.037 -0.100 0.000 0.776 232 A CB -1.805 17.155 19.000 -0.067 0.000 1.028 232 A HN 0.537 nan 8.150 nan 0.000 0.547 233 V N -1.255 118.598 119.914 -0.102 0.000 3.070 233 V HA 0.566 4.740 4.120 0.090 0.000 0.345 233 V C 1.368 177.453 176.094 -0.015 0.000 1.403 233 V CA 1.528 63.816 62.300 -0.019 0.000 1.155 233 V CB -0.060 31.781 31.823 0.031 0.000 1.140 233 V HN 2.402 nan 8.190 nan 0.000 0.505 234 G N 1.163 109.898 108.800 -0.107 0.000 2.192 234 G HA2 -0.190 3.825 3.960 0.090 0.000 0.193 234 G HA3 -0.190 3.825 3.960 0.090 0.000 0.193 234 G C 0.750 175.482 174.900 -0.280 0.000 0.999 234 G CA 0.310 45.367 45.100 -0.073 0.000 0.659 234 G HN 0.662 nan 8.290 nan 0.000 0.503 235 E N 1.652 121.416 120.200 -0.725 0.000 2.427 235 E HA 0.361 4.765 4.350 0.090 0.000 0.196 235 E C 1.249 177.629 176.600 -0.367 0.000 1.028 235 E CA 1.342 57.178 56.400 -0.940 0.000 0.864 235 E CB -0.487 28.528 29.700 -1.141 0.000 0.813 235 E HN 2.050 nan 8.360 nan 0.000 0.514 236 G N 1.625 110.270 108.800 -0.258 0.000 2.716 236 G HA2 -0.322 3.692 3.960 0.090 0.000 0.686 236 G HA3 -0.322 3.692 3.960 0.090 0.000 0.686 236 G C 0.192 174.949 174.900 -0.240 0.000 1.337 236 G CA 0.101 45.089 45.100 -0.187 0.000 0.829 236 G HN 0.236 nan 8.290 nan 0.000 0.599 237 Q N -0.108 119.524 119.800 -0.280 0.000 2.152 237 Q HA -0.187 4.207 4.340 0.090 0.000 0.206 237 Q C 2.029 177.709 176.000 -0.533 0.000 0.985 237 Q CA 2.501 57.997 55.803 -0.512 0.000 0.863 237 Q CB -0.110 28.288 28.738 -0.566 0.000 0.904 237 Q HN 0.692 nan 8.270 nan 0.000 0.422 238 D N 0.096 120.330 120.400 -0.277 0.000 2.104 238 D HA -0.165 4.530 4.640 0.090 0.000 0.194 238 D C 1.847 178.108 176.300 -0.065 0.000 0.994 238 D CA 1.067 54.993 54.000 -0.123 0.000 0.830 238 D CB -0.120 40.643 40.800 -0.062 0.000 0.959 238 D HN 0.229 nan 8.370 nan 0.000 0.452 239 E N 0.044 120.185 120.200 -0.099 0.000 2.072 239 E HA -0.135 4.269 4.350 0.090 0.000 0.191 239 E C 2.072 178.612 176.600 -0.099 0.000 0.985 239 E CA 0.331 56.683 56.400 -0.080 0.000 0.801 239 E CB -0.352 29.274 29.700 -0.124 0.000 0.750 239 E HN 0.333 nan 8.360 nan 0.000 0.452 240 M N -0.207 119.303 119.600 -0.150 0.000 2.073 240 M HA -0.222 4.312 4.480 0.090 0.000 0.258 240 M C 1.948 178.282 176.300 0.058 0.000 1.070 240 M CA 1.662 56.900 55.300 -0.103 0.000 1.103 240 M CB -0.155 32.358 32.600 -0.146 0.000 1.321 240 M HN -0.015 nan 8.290 nan 0.000 0.405 241 F N 0.270 120.168 119.950 -0.087 0.000 2.171 241 F HA -0.153 4.428 4.527 0.090 0.000 0.300 241 F C 2.703 178.428 175.800 -0.124 0.000 1.090 241 F CA 1.500 59.455 58.000 -0.075 0.000 1.293 241 F CB -1.336 37.648 39.000 -0.027 0.000 1.013 241 F HN 0.295 nan 8.300 nan 0.000 0.486 242 R N 0.302 120.848 120.500 0.077 0.000 2.081 242 R HA -0.118 4.276 4.340 0.090 0.000 0.235 242 R C 2.095 178.208 176.300 -0.313 0.000 1.131 242 R CA 1.437 57.529 56.100 -0.015 0.000 0.960 242 R CB -0.315 30.021 30.300 0.060 0.000 0.856 242 R HN 0.141 nan 8.270 nan 0.000 0.436 243 V N 1.293 120.971 119.914 -0.392 0.000 2.379 243 V HA -0.213 3.961 4.120 0.090 0.000 0.245 243 V C 2.381 177.953 176.094 -0.870 0.000 1.044 243 V CA 1.420 63.214 62.300 -0.843 0.000 1.036 243 V CB -0.358 31.259 31.823 -0.344 0.000 0.664 243 V HN 0.327 nan 8.190 nan 0.000 0.453 244 L N -0.158 120.829 121.223 -0.393 0.000 2.046 244 L HA -0.201 4.193 4.340 0.090 0.000 0.208 244 L C 2.459 179.150 176.870 -0.300 0.000 1.077 244 L CA 1.588 56.268 54.840 -0.267 0.000 0.747 244 L CB -0.823 41.186 42.059 -0.084 0.000 0.896 244 L HN 0.353 nan 8.230 nan 0.000 0.432 245 D N 0.339 120.568 120.400 -0.285 0.000 2.133 245 D HA -0.238 4.456 4.640 0.090 0.000 0.192 245 D C 1.887 178.128 176.300 -0.100 0.000 1.001 245 D CA 1.960 55.867 54.000 -0.155 0.000 0.844 245 D CB -0.240 40.522 40.800 -0.062 0.000 0.944 245 D HN 0.498 nan 8.370 nan 0.000 0.447 246 F N -0.240 119.705 119.950 -0.008 0.000 2.530 246 F HA 0.328 4.910 4.527 0.091 0.000 0.292 246 F C 2.230 178.008 175.800 -0.037 0.000 1.109 246 F CA -0.036 57.954 58.000 -0.017 0.000 1.450 246 F CB -0.637 38.360 39.000 -0.006 0.000 1.114 246 F HN -0.251 nan 8.300 nan 0.000 0.560 247 S N 1.287 116.910 115.700 -0.129 0.000 2.357 247 S HA -0.099 4.425 4.470 0.090 0.000 0.221 247 S C 2.219 176.757 174.600 -0.103 0.000 1.031 247 S CA 1.382 59.566 58.200 -0.028 0.000 0.982 247 S CB -0.640 62.468 63.200 -0.155 0.000 0.853 247 S HN 0.260 nan 8.310 nan 0.000 0.458 248 V N 2.795 122.611 119.914 -0.163 0.000 2.332 248 V HA -0.106 4.068 4.120 0.090 0.000 0.248 248 V C -0.926 175.031 176.094 -0.228 0.000 1.055 248 V CA 1.646 63.805 62.300 -0.236 0.000 1.038 248 V CB -1.862 29.854 31.823 -0.178 0.000 0.651 248 V HN 0.345 nan 8.190 nan 0.000 0.450 249 P HA -0.083 nan 4.420 nan 0.000 0.228 249 P C 1.668 178.924 177.300 -0.074 0.000 1.151 249 P CA 1.244 64.308 63.100 -0.061 0.000 0.770 249 P CB -0.109 31.589 31.700 -0.004 0.000 0.786 250 M N -1.879 117.668 119.600 -0.088 0.000 2.419 250 M HA 0.005 4.539 4.480 0.090 0.000 0.264 250 M C 0.695 176.892 176.300 -0.170 0.000 1.082 250 M CA 0.819 56.067 55.300 -0.086 0.000 1.119 250 M CB -0.372 32.202 32.600 -0.043 0.000 1.398 250 M HN -0.100 nan 8.290 nan 0.000 0.453 251 L N 0.434 121.496 121.223 -0.268 0.000 2.418 251 L HA 0.299 4.693 4.340 0.090 0.000 0.265 251 L C -2.120 174.579 176.870 -0.285 0.000 1.143 251 L CA -2.225 52.373 54.840 -0.404 0.000 0.809 251 L CB -0.264 41.483 42.059 -0.521 0.000 1.124 251 L HN -0.258 nan 8.230 nan 0.000 0.456 252 P HA -0.043 nan 4.420 nan 0.000 0.263 252 P C -0.085 177.310 177.300 0.159 0.000 1.195 252 P CA 0.250 63.297 63.100 -0.088 0.000 0.762 252 P CB 0.565 32.200 31.700 -0.108 0.000 0.799 253 D N 2.750 123.236 120.400 0.142 0.000 2.144 253 D HA -0.192 4.502 4.640 0.090 0.000 0.199 253 D C 1.039 177.453 176.300 0.190 0.000 0.984 253 D CA 1.178 55.299 54.000 0.202 0.000 0.834 253 D CB -0.024 40.846 40.800 0.117 0.000 0.955 253 D HN 0.395 nan 8.370 nan 0.000 0.465 254 D N -0.654 119.849 120.400 0.172 0.000 2.324 254 D HA -0.033 4.661 4.640 0.090 0.000 0.235 254 D C -0.151 176.356 176.300 0.346 0.000 1.095 254 D CA 0.239 54.364 54.000 0.207 0.000 0.871 254 D CB 0.032 40.917 40.800 0.142 0.000 0.906 254 D HN 0.061 nan 8.370 nan 0.000 0.522 255 K N 1.155 121.726 120.400 0.285 0.000 2.375 255 K HA 0.414 4.788 4.320 0.090 0.000 0.249 255 K C -2.789 173.660 176.600 -0.253 0.000 0.942 255 K CA -2.181 54.211 56.287 0.176 0.000 0.806 255 K CB 2.095 34.768 32.500 0.288 0.000 1.227 255 K HN -0.072 nan 8.250 nan 0.000 0.430 256 P HA 0.057 nan 4.420 nan 0.000 0.269 256 P C -0.802 176.304 177.300 -0.325 0.000 1.209 256 P CA 0.104 62.693 63.100 -0.851 0.000 0.776 256 P CB 0.380 31.620 31.700 -0.766 0.000 0.876 257 H N 1.586 120.583 119.070 -0.121 0.000 2.587 257 H HA 0.275 4.885 4.556 0.091 0.000 0.325 257 H C -0.752 174.572 175.328 -0.007 0.000 1.012 257 H CA -0.409 55.615 56.048 -0.041 0.000 1.213 257 H CB 0.413 30.148 29.762 -0.044 0.000 1.431 257 H HN 0.389 nan 8.280 nan 0.000 0.492 258 Y N 4.319 124.622 120.300 0.005 0.000 2.334 258 Y HA 0.330 4.935 4.550 0.091 0.000 0.336 258 Y C -1.348 174.472 175.900 -0.134 0.000 0.960 258 Y CA -1.618 56.438 58.100 -0.074 0.000 1.164 258 Y CB 0.745 39.267 38.460 0.103 0.000 1.155 258 Y HN 0.474 nan 8.280 nan 0.000 0.478 259 L N 7.943 128.997 121.223 -0.283 0.000 2.259 259 L HA 0.452 4.847 4.340 0.090 0.000 0.288 259 L C -0.674 175.955 176.870 -0.401 0.000 1.051 259 L CA -0.383 54.248 54.840 -0.347 0.000 0.824 259 L CB 0.201 42.124 42.059 -0.225 0.000 1.206 259 L HN 0.708 nan 8.230 nan 0.000 0.429 260 M N 4.543 123.759 119.600 -0.640 0.000 2.238 260 M HA 0.273 4.808 4.480 0.090 0.000 0.347 260 M C 1.465 177.632 176.300 -0.222 0.000 1.173 260 M CA 0.652 55.623 55.300 -0.549 0.000 1.147 260 M CB 0.367 32.608 32.600 -0.598 0.000 1.547 260 M HN 0.842 nan 8.290 nan 0.000 0.455 261 G N 2.040 110.779 108.800 -0.101 0.000 2.187 261 G HA2 -0.202 3.812 3.960 0.090 0.000 0.261 261 G HA3 -0.202 3.812 3.960 0.090 0.000 0.261 261 G C -0.150 174.784 174.900 0.056 0.000 1.000 261 G CA -0.010 45.063 45.100 -0.044 0.000 0.718 261 G HN 0.582 nan 8.290 nan 0.000 0.519 262 V N -0.214 119.797 119.914 0.162 0.000 2.394 262 V HA 0.737 4.912 4.120 0.090 0.000 0.282 262 V C 1.109 177.422 176.094 0.364 0.000 1.031 262 V CA 0.719 63.168 62.300 0.248 0.000 0.881 262 V CB 1.452 33.455 31.823 0.300 0.000 0.982 262 V HN 0.758 nan 8.190 nan 0.000 0.451 263 G N 3.888 112.845 108.800 0.261 0.000 3.584 263 G HA2 0.091 4.105 3.960 0.090 0.000 0.201 263 G HA3 0.091 4.105 3.960 0.090 0.000 0.201 263 G C 0.309 175.312 174.900 0.171 0.000 1.176 263 G CA -0.393 44.880 45.100 0.289 0.000 0.902 263 G HN 0.511 nan 8.290 nan 0.000 0.678 264 K N 1.280 121.753 120.400 0.121 0.000 2.489 264 K HA 0.118 4.493 4.320 0.090 0.000 0.278 264 K C -1.644 174.896 176.600 -0.100 0.000 1.000 264 K CA -1.157 55.179 56.287 0.081 0.000 1.012 264 K CB 1.513 34.104 32.500 0.152 0.000 0.903 264 K HN -0.124 nan 8.250 nan 0.000 0.485 265 P HA -0.266 nan 4.420 nan 0.000 0.216 265 P C 0.682 177.806 177.300 -0.294 0.000 1.154 265 P CA 1.575 64.383 63.100 -0.486 0.000 0.865 265 P CB 0.116 31.503 31.700 -0.522 0.000 0.789 266 D N -1.291 119.080 120.400 -0.049 0.000 2.178 266 D HA -0.165 4.530 4.640 0.090 0.000 0.202 266 D C 1.241 177.677 176.300 0.226 0.000 0.974 266 D CA 1.080 55.199 54.000 0.198 0.000 0.841 266 D CB -1.022 40.064 40.800 0.478 0.000 0.953 266 D HN 0.142 nan 8.370 nan 0.000 0.478 267 D N 1.035 121.535 120.400 0.165 0.000 2.117 267 D HA -0.049 4.646 4.640 0.090 0.000 0.198 267 D C 2.417 178.845 176.300 0.214 0.000 0.982 267 D CA 0.486 54.636 54.000 0.251 0.000 0.828 267 D CB -0.214 40.675 40.800 0.148 0.000 0.967 267 D HN 0.328 nan 8.370 nan 0.000 0.464 268 I N 0.517 121.034 120.570 -0.088 0.000 2.179 268 I HA -0.228 3.996 4.170 0.090 0.000 0.242 268 I C 2.405 178.405 176.117 -0.196 0.000 1.088 268 I CA 0.635 61.659 61.300 -0.460 0.000 1.357 268 I CB -0.182 37.332 38.000 -0.810 0.000 1.051 268 I HN -0.109 nan 8.210 nan 0.000 0.409 269 V N 1.014 120.853 119.914 -0.125 0.000 2.343 269 V HA -0.215 3.959 4.120 0.090 0.000 0.247 269 V C 2.551 178.713 176.094 0.113 0.000 1.051 269 V CA 2.206 64.518 62.300 0.020 0.000 1.036 269 V CB -1.402 30.347 31.823 -0.122 0.000 0.654 269 V HN 0.583 nan 8.190 nan 0.000 0.451 270 G N -0.717 108.128 108.800 0.075 0.000 2.421 270 G HA2 -0.089 3.925 3.960 0.090 0.000 0.217 270 G HA3 -0.089 3.925 3.960 0.090 0.000 0.217 270 G C 1.713 176.413 174.900 -0.332 0.000 1.143 270 G CA 0.894 45.829 45.100 -0.275 0.000 0.784 270 G HN 0.595 nan 8.290 nan 0.000 0.541 271 A N 0.238 123.089 122.820 0.051 0.000 1.929 271 A HA 0.151 4.525 4.320 0.090 0.000 0.216 271 A C 2.544 180.270 177.584 0.236 0.000 1.176 271 A CA 1.527 53.686 52.037 0.203 0.000 0.628 271 A CB -0.484 18.845 19.000 0.549 0.000 0.816 271 A HN 0.211 nan 8.150 nan 0.000 0.444 272 V N 0.440 120.543 119.914 0.315 0.000 2.407 272 V HA -0.261 3.914 4.120 0.090 0.000 0.248 272 V C 2.260 178.458 176.094 0.175 0.000 1.055 272 V CA 2.186 64.628 62.300 0.237 0.000 1.049 272 V CB -0.868 31.046 31.823 0.152 0.000 0.662 272 V HN 0.641 nan 8.190 nan 0.000 0.455 273 E N -0.119 120.245 120.200 0.273 0.000 2.265 273 E HA -0.174 4.231 4.350 0.090 0.000 0.196 273 E C 1.981 178.631 176.600 0.084 0.000 0.996 273 E CA 0.727 57.286 56.400 0.266 0.000 0.832 273 E CB -0.104 29.676 29.700 0.133 0.000 0.756 273 E HN 0.548 nan 8.360 nan 0.000 0.491 274 R N -0.783 119.730 120.500 0.021 0.000 2.427 274 R HA 0.132 4.526 4.340 0.090 0.000 0.262 274 R C 0.809 177.128 176.300 0.032 0.000 0.943 274 R CA 0.440 56.532 56.100 -0.013 0.000 1.081 274 R CB 0.966 31.212 30.300 -0.091 0.000 1.166 274 R HN 0.205 nan 8.270 nan 0.000 0.534 275 G N 0.619 109.468 108.800 0.081 0.000 2.179 275 G HA2 -0.188 3.826 3.960 0.090 0.000 0.220 275 G HA3 -0.188 3.826 3.960 0.090 0.000 0.220 275 G C 0.081 175.097 174.900 0.194 0.000 0.990 275 G CA -0.631 44.554 45.100 0.141 0.000 0.646 275 G HN 0.097 nan 8.290 nan 0.000 0.517 276 I N 1.675 122.320 120.570 0.125 0.000 2.474 276 I HA 0.287 4.511 4.170 0.090 0.000 0.287 276 I C 0.516 176.644 176.117 0.019 0.000 1.048 276 I CA -0.050 61.273 61.300 0.040 0.000 1.383 276 I CB 1.122 39.064 38.000 -0.096 0.000 1.412 276 I HN 0.038 nan 8.210 nan 0.000 0.531 277 D N 4.919 125.281 120.400 -0.063 0.000 2.423 277 D HA 0.203 4.897 4.640 0.090 0.000 0.212 277 D C 0.296 176.576 176.300 -0.033 0.000 1.060 277 D CA 0.759 54.748 54.000 -0.019 0.000 0.872 277 D CB 0.994 41.745 40.800 -0.082 0.000 1.012 277 D HN 0.409 nan 8.370 nan 0.000 0.503 278 M N 0.128 119.602 119.600 -0.211 0.000 2.501 278 M HA 0.442 4.976 4.480 0.090 0.000 0.293 278 M C -1.489 174.600 176.300 -0.351 0.000 1.192 278 M CA -0.577 54.640 55.300 -0.137 0.000 0.886 278 M CB 2.976 35.503 32.600 -0.121 0.000 1.710 278 M HN -0.307 nan 8.290 nan 0.000 0.457 279 F N 0.101 120.162 119.950 0.183 0.000 2.626 279 F HA 0.645 5.225 4.527 0.090 0.000 0.311 279 F C -0.789 174.993 175.800 -0.031 0.000 1.088 279 F CA -0.779 57.356 58.000 0.224 0.000 0.949 279 F CB 1.953 41.157 39.000 0.339 0.000 1.322 279 F HN 0.567 nan 8.300 nan 0.000 0.461 280 D N 0.169 120.685 120.400 0.193 0.000 2.837 280 D HA 0.571 5.265 4.640 0.090 0.000 0.220 280 D C -1.609 174.733 176.300 0.071 0.000 1.236 280 D CA -0.510 53.392 54.000 -0.163 0.000 0.838 280 D CB 2.086 42.855 40.800 -0.051 0.000 1.647 280 D HN 0.835 nan 8.370 nan 0.000 0.486 281 C N 0.013 119.353 119.300 0.067 0.000 3.283 281 C HA 0.498 5.012 4.460 0.090 0.000 0.359 281 C C 1.068 176.131 174.990 0.122 0.000 1.160 281 C CA -0.223 58.897 59.018 0.168 0.000 1.232 281 C CB 0.592 28.490 27.740 0.263 0.000 1.571 281 C HN 0.656 nan 8.230 nan 0.000 0.522 282 V N 1.062 121.019 119.914 0.071 0.000 3.461 282 V HA 0.054 4.228 4.120 0.090 0.000 0.267 282 V C 1.856 177.973 176.094 0.039 0.000 1.186 282 V CA 1.498 63.821 62.300 0.038 0.000 1.154 282 V CB -0.771 31.070 31.823 0.031 0.000 0.802 282 V HN 1.047 nan 8.190 nan 0.000 0.474 283 L N 2.146 123.407 121.223 0.062 0.000 1.978 283 L HA -0.064 4.331 4.340 0.090 0.000 0.218 283 L C 0.363 177.287 176.870 0.090 0.000 1.075 283 L CA 3.138 58.036 54.840 0.097 0.000 0.767 283 L CB -1.644 40.507 42.059 0.153 0.000 0.890 283 L HN 0.307 nan 8.230 nan 0.000 0.434 284 P HA -0.174 nan 4.420 nan 0.000 0.215 284 P C 1.538 178.847 177.300 0.016 0.000 1.157 284 P CA 2.717 65.755 63.100 -0.104 0.000 0.868 284 P CB -0.487 30.829 31.700 -0.640 0.000 0.788 285 T N -1.877 112.665 114.554 -0.020 0.000 2.701 285 T HA -0.109 4.295 4.350 0.090 0.000 0.263 285 T C 2.141 176.843 174.700 0.004 0.000 1.040 285 T CA 0.817 62.912 62.100 -0.008 0.000 1.147 285 T CB -0.833 68.020 68.868 -0.024 0.000 0.865 285 T HN 0.024 nan 8.240 nan 0.000 0.426 286 R N 1.531 122.039 120.500 0.014 0.000 2.082 286 R HA -0.151 4.244 4.340 0.090 0.000 0.234 286 R C 2.874 179.183 176.300 0.015 0.000 1.136 286 R CA 2.187 58.297 56.100 0.016 0.000 0.935 286 R CB -0.631 29.688 30.300 0.032 0.000 0.842 286 R HN 0.623 nan 8.270 nan 0.000 0.430 287 S N -0.752 114.973 115.700 0.042 0.000 2.419 287 S HA -0.068 4.456 4.470 0.090 0.000 0.233 287 S C 2.065 176.645 174.600 -0.033 0.000 1.016 287 S CA 0.985 59.188 58.200 0.005 0.000 0.974 287 S CB -0.572 62.640 63.200 0.020 0.000 0.786 287 S HN 0.550 nan 8.310 nan 0.000 0.492 288 G N 2.154 110.953 108.800 -0.001 0.000 2.421 288 G HA2 -0.215 3.799 3.960 0.090 0.000 0.216 288 G HA3 -0.215 3.799 3.960 0.090 0.000 0.216 288 G C 1.530 176.403 174.900 -0.044 0.000 1.171 288 G CA 0.689 45.779 45.100 -0.016 0.000 0.775 288 G HN 0.558 nan 8.290 nan 0.000 0.543 289 R N 0.656 121.133 120.500 -0.038 0.000 2.120 289 R HA -0.019 4.375 4.340 0.090 0.000 0.234 289 R C 2.056 178.321 176.300 -0.059 0.000 1.123 289 R CA 1.508 57.577 56.100 -0.051 0.000 0.975 289 R CB -0.392 29.884 30.300 -0.039 0.000 0.866 289 R HN 0.486 nan 8.270 nan 0.000 0.446 290 N N -1.149 117.519 118.700 -0.053 0.000 2.463 290 N HA 0.027 4.822 4.740 0.090 0.000 0.181 290 N C 0.633 176.097 175.510 -0.077 0.000 1.078 290 N CA 0.479 53.494 53.050 -0.058 0.000 0.902 290 N CB 0.559 39.019 38.487 -0.045 0.000 0.970 290 N HN 0.433 nan 8.380 nan 0.000 0.451 291 G N 1.113 109.857 108.800 -0.092 0.000 2.148 291 G HA2 -0.274 3.740 3.960 0.090 0.000 0.203 291 G HA3 -0.274 3.740 3.960 0.090 0.000 0.203 291 G C -0.170 174.647 174.900 -0.137 0.000 0.993 291 G CA -0.388 44.645 45.100 -0.110 0.000 0.661 291 G HN 0.393 nan 8.290 nan 0.000 0.518 292 Q N 0.360 120.062 119.800 -0.164 0.000 2.314 292 Q HA 0.713 5.107 4.340 0.090 0.000 0.259 292 Q C -0.076 175.719 176.000 -0.343 0.000 0.951 292 Q CA -0.001 55.645 55.803 -0.262 0.000 0.909 292 Q CB 1.203 29.766 28.738 -0.292 0.000 1.236 292 Q HN 0.860 nan 8.270 nan 0.000 0.444 293 A N 4.223 126.822 122.820 -0.369 0.000 2.330 293 A HA 0.630 5.005 4.320 0.090 0.000 0.327 293 A C -1.285 176.031 177.584 -0.448 0.000 1.155 293 A CA -0.582 51.286 52.037 -0.281 0.000 0.803 293 A CB 0.528 19.395 19.000 -0.222 0.000 1.208 293 A HN 0.734 nan 8.150 nan 0.000 0.477 294 F N 1.475 121.292 119.950 -0.221 0.000 2.384 294 F HA 0.559 5.138 4.527 0.087 0.000 0.338 294 F C 1.305 176.604 175.800 -0.835 0.000 1.103 294 F CA 0.614 58.249 58.000 -0.608 0.000 1.157 294 F CB 1.941 40.390 39.000 -0.918 0.000 1.167 294 F HN 0.664 nan 8.300 nan 0.000 0.529 295 T N -1.656 112.523 114.554 -0.625 0.000 2.864 295 T HA 0.248 4.652 4.350 0.090 0.000 0.299 295 T C 0.095 174.672 174.700 -0.206 0.000 1.166 295 T CA -0.918 60.925 62.100 -0.427 0.000 1.007 295 T CB 0.694 69.459 68.868 -0.171 0.000 1.219 295 T HN 0.586 nan 8.240 nan 0.000 0.506 296 W N 0.399 121.886 121.300 0.313 0.000 2.468 296 W HA 0.122 4.835 4.660 0.089 0.000 0.262 296 W C 1.012 177.586 176.519 0.092 0.000 1.241 296 W CA 0.173 57.724 57.345 0.345 0.000 1.232 296 W CB 0.113 29.741 29.460 0.280 0.000 1.124 296 W HN 0.638 nan 8.180 nan 0.000 0.597 297 D N -0.294 120.166 120.400 0.101 0.000 2.525 297 D HA 0.293 4.987 4.640 0.090 0.000 0.229 297 D C 1.008 177.114 176.300 -0.324 0.000 1.202 297 D CA 0.726 54.682 54.000 -0.074 0.000 0.828 297 D CB 0.104 40.894 40.800 -0.016 0.000 1.008 297 D HN 0.102 nan 8.370 nan 0.000 0.493 298 G N 2.021 110.420 108.800 -0.670 0.000 2.661 298 G HA2 -0.173 3.841 3.960 0.090 0.000 0.685 298 G HA3 -0.173 3.841 3.960 0.090 0.000 0.685 298 G C -3.055 171.501 174.900 -0.573 0.000 1.298 298 G CA -1.212 43.225 45.100 -1.104 0.000 0.855 298 G HN -0.069 nan 8.290 nan 0.000 0.560 299 P HA 0.603 nan 4.420 nan 0.000 0.274 299 P C 0.180 177.311 177.300 -0.282 0.000 1.237 299 P CA -0.356 62.507 63.100 -0.394 0.000 0.793 299 P CB 0.723 32.188 31.700 -0.392 0.000 0.977 300 I N -1.796 118.603 120.570 -0.284 0.000 2.828 300 I HA 0.602 4.826 4.170 0.090 0.000 0.302 300 I C -0.841 175.173 176.117 -0.172 0.000 1.101 300 I CA -1.065 60.139 61.300 -0.160 0.000 1.031 300 I CB 2.532 40.403 38.000 -0.215 0.000 1.231 300 I HN 0.055 nan 8.210 nan 0.000 0.427 301 N N 3.529 122.219 118.700 -0.016 0.000 2.501 301 N HA 0.243 5.037 4.740 0.090 0.000 0.245 301 N C 0.387 175.932 175.510 0.058 0.000 0.974 301 N CA -0.401 52.633 53.050 -0.026 0.000 0.941 301 N CB 1.583 40.078 38.487 0.014 0.000 1.122 301 N HN 0.847 nan 8.380 nan 0.000 0.507 302 I N 4.250 124.749 120.570 -0.118 0.000 2.399 302 I HA -0.174 4.050 4.170 0.090 0.000 0.254 302 I C 2.027 178.277 176.117 0.222 0.000 1.146 302 I CA 1.235 62.471 61.300 -0.108 0.000 1.412 302 I CB 0.056 37.943 38.000 -0.188 0.000 1.076 302 I HN 0.510 nan 8.210 nan 0.000 0.432 303 R N 0.163 120.722 120.500 0.098 0.000 2.237 303 R HA -0.078 4.317 4.340 0.090 0.000 0.219 303 R C 0.968 177.380 176.300 0.186 0.000 1.080 303 R CA 0.086 56.193 56.100 0.011 0.000 0.995 303 R CB -0.638 29.630 30.300 -0.053 0.000 0.875 303 R HN 0.395 nan 8.270 nan 0.000 0.462 304 N N 1.167 120.053 118.700 0.311 0.000 2.412 304 N HA -0.070 4.724 4.740 0.090 0.000 0.258 304 N C 0.791 176.434 175.510 0.222 0.000 1.236 304 N CA 0.372 53.553 53.050 0.217 0.000 0.882 304 N CB 1.174 39.740 38.487 0.132 0.000 1.066 304 N HN 0.095 nan 8.380 nan 0.000 0.465 305 A N 4.932 127.820 122.820 0.114 0.000 2.032 305 A HA -0.228 4.146 4.320 0.090 0.000 0.221 305 A C 1.951 179.444 177.584 -0.152 0.000 1.165 305 A CA 1.750 53.818 52.037 0.051 0.000 0.645 305 A CB -0.403 18.607 19.000 0.017 0.000 0.807 305 A HN 0.910 nan 8.150 nan 0.000 0.453 306 R N -2.055 118.264 120.500 -0.302 0.000 2.328 306 R HA 0.026 4.421 4.340 0.090 0.000 0.207 306 R C 0.441 176.400 176.300 -0.568 0.000 1.056 306 R CA 1.224 57.051 56.100 -0.455 0.000 1.016 306 R CB -0.437 29.520 30.300 -0.572 0.000 0.872 306 R HN 0.399 nan 8.270 nan 0.000 0.471 307 F N 1.153 120.993 119.950 -0.185 0.000 2.695 307 F HA 0.206 4.790 4.527 0.094 0.000 0.303 307 F C 2.086 177.593 175.800 -0.489 0.000 1.091 307 F CA -0.082 57.778 58.000 -0.233 0.000 1.300 307 F CB 0.528 39.473 39.000 -0.092 0.000 1.071 307 F HN 0.102 nan 8.300 nan 0.000 0.578 308 S N 0.066 115.421 115.700 -0.575 0.000 2.400 308 S HA -0.189 4.336 4.470 0.090 0.000 0.232 308 S C 1.135 175.633 174.600 -0.170 0.000 1.025 308 S CA 1.541 59.407 58.200 -0.557 0.000 0.993 308 S CB -0.336 62.694 63.200 -0.283 0.000 0.808 308 S HN 0.558 nan 8.310 nan 0.000 0.478 309 E N 0.428 120.568 120.200 -0.100 0.000 2.876 309 E HA 0.208 4.612 4.350 0.090 0.000 0.208 309 E C -1.137 175.466 176.600 0.004 0.000 0.981 309 E CA -0.287 56.096 56.400 -0.027 0.000 1.174 309 E CB 0.429 30.113 29.700 -0.027 0.000 1.047 309 E HN 0.311 nan 8.360 nan 0.000 0.477 310 D N 1.538 121.956 120.400 0.030 0.000 2.336 310 D HA 0.034 4.728 4.640 0.090 0.000 0.249 310 D C 0.838 177.187 176.300 0.081 0.000 1.213 310 D CA -0.157 53.889 54.000 0.077 0.000 0.870 310 D CB 1.000 41.909 40.800 0.181 0.000 1.076 310 D HN 0.057 nan 8.370 nan 0.000 0.483 311 L N 3.199 124.458 121.223 0.061 0.000 2.492 311 L HA 0.056 4.451 4.340 0.090 0.000 0.223 311 L C 1.102 178.008 176.870 0.060 0.000 1.132 311 L CA 0.751 55.626 54.840 0.059 0.000 0.850 311 L CB -0.636 41.446 42.059 0.038 0.000 0.966 311 L HN 0.273 nan 8.230 nan 0.000 0.454 312 K N 1.284 121.721 120.400 0.061 0.000 2.258 312 K HA 0.151 4.525 4.320 0.090 0.000 0.264 312 K C -2.053 174.574 176.600 0.046 0.000 1.007 312 K CA -1.516 54.803 56.287 0.054 0.000 0.941 312 K CB 0.136 32.671 32.500 0.058 0.000 0.966 312 K HN -0.040 nan 8.250 nan 0.000 0.480 313 P HA -0.030 nan 4.420 nan 0.000 0.274 313 P C 0.669 177.937 177.300 -0.054 0.000 1.256 313 P CA -0.432 62.681 63.100 0.022 0.000 0.795 313 P CB 0.523 32.250 31.700 0.046 0.000 1.038 314 L N -0.295 120.838 121.223 -0.150 0.000 2.051 314 L HA -0.100 4.294 4.340 0.090 0.000 0.214 314 L C 1.153 177.870 176.870 -0.255 0.000 1.076 314 L CA 2.008 56.647 54.840 -0.335 0.000 0.758 314 L CB -1.122 40.528 42.059 -0.681 0.000 0.890 314 L HN 0.546 nan 8.230 nan 0.000 0.433 315 D N -2.504 117.820 120.400 -0.128 0.000 2.964 315 D HA 0.091 4.785 4.640 0.090 0.000 0.234 315 D C 0.710 177.089 176.300 0.131 0.000 1.223 315 D CA 0.495 54.523 54.000 0.046 0.000 0.889 315 D CB 1.923 42.821 40.800 0.164 0.000 1.609 315 D HN 0.051 nan 8.370 nan 0.000 0.523 316 S N 2.362 118.154 115.700 0.153 0.000 2.474 316 S HA -0.071 4.453 4.470 0.090 0.000 0.235 316 S C 0.969 175.681 174.600 0.187 0.000 0.997 316 S CA 0.764 59.053 58.200 0.148 0.000 0.949 316 S CB 0.044 63.318 63.200 0.123 0.000 0.766 316 S HN 0.595 nan 8.310 nan 0.000 0.517 317 E N -0.370 120.000 120.200 0.284 0.000 2.490 317 E HA 0.211 4.615 4.350 0.090 0.000 0.209 317 E C 0.253 177.052 176.600 0.332 0.000 0.971 317 E CA -0.314 56.256 56.400 0.284 0.000 0.988 317 E CB 0.644 30.505 29.700 0.267 0.000 1.029 317 E HN 0.500 nan 8.360 nan 0.000 0.496 318 C N 2.595 122.115 119.300 0.366 0.000 2.648 318 C HA 0.042 4.556 4.460 0.090 0.000 0.419 318 C C 1.364 176.479 174.990 0.208 0.000 1.352 318 C CA -0.124 59.071 59.018 0.295 0.000 1.816 318 C CB -0.452 27.506 27.740 0.364 0.000 2.598 318 C HN 0.505 nan 8.230 nan 0.000 0.598 319 H N 3.123 122.335 119.070 0.236 0.000 2.519 319 H HA 0.280 4.887 4.556 0.085 0.000 0.289 319 H C 0.772 176.198 175.328 0.163 0.000 1.040 319 H CA -0.158 55.991 56.048 0.168 0.000 1.165 319 H CB -1.503 28.336 29.762 0.129 0.000 1.462 319 H HN 0.786 nan 8.280 nan 0.000 0.555 320 C N -0.594 118.857 119.300 0.252 0.000 2.657 320 C HA 0.707 5.221 4.460 0.090 0.000 0.404 320 C C 2.208 177.349 174.990 0.252 0.000 1.291 320 C CA -0.050 59.130 59.018 0.271 0.000 2.218 320 C CB 0.325 28.213 27.740 0.247 0.000 2.687 320 C HN 0.679 nan 8.230 nan 0.000 0.634 321 A N 2.674 125.637 122.820 0.238 0.000 1.948 321 A HA -0.070 4.305 4.320 0.090 0.000 0.220 321 A C 2.127 179.877 177.584 0.277 0.000 1.177 321 A CA 2.380 54.547 52.037 0.216 0.000 0.636 321 A CB -1.012 18.124 19.000 0.227 0.000 0.815 321 A HN 1.089 nan 8.150 nan 0.000 0.449 322 V N -0.916 119.222 119.914 0.375 0.000 2.287 322 V HA -0.343 3.831 4.120 0.090 0.000 0.248 322 V C 2.554 178.868 176.094 0.366 0.000 1.053 322 V CA 2.172 64.779 62.300 0.513 0.000 1.027 322 V CB -1.125 30.924 31.823 0.376 0.000 0.646 322 V HN 0.707 nan 8.190 nan 0.000 0.447 323 C N -0.377 119.068 119.300 0.241 0.000 2.456 323 C HA -0.052 4.463 4.460 0.090 0.000 0.279 323 C C 2.645 177.700 174.990 0.109 0.000 1.427 323 C CA 0.228 59.339 59.018 0.155 0.000 1.778 323 C CB -1.031 26.801 27.740 0.152 0.000 1.842 323 C HN 0.578 nan 8.230 nan 0.000 0.531 324 Q N 0.520 120.377 119.800 0.094 0.000 2.331 324 Q HA -0.011 4.383 4.340 0.090 0.000 0.203 324 Q C 1.968 177.906 176.000 -0.102 0.000 0.944 324 Q CA 0.935 56.750 55.803 0.020 0.000 0.892 324 Q CB -0.076 28.682 28.738 0.033 0.000 0.983 324 Q HN 0.709 nan 8.270 nan 0.000 0.482 325 K N -1.426 118.850 120.400 -0.208 0.000 2.435 325 K HA 0.075 4.449 4.320 0.090 0.000 0.199 325 K C -0.285 175.894 176.600 -0.703 0.000 1.153 325 K CA -0.031 55.895 56.287 -0.601 0.000 0.974 325 K CB 1.001 32.818 32.500 -1.139 0.000 0.997 325 K HN -0.058 nan 8.250 nan 0.000 0.547 326 W N 1.543 122.884 121.300 0.069 0.000 2.864 326 W HA 0.310 4.997 4.660 0.044 0.000 0.343 326 W C -0.108 176.464 176.519 0.089 0.000 1.109 326 W CA -0.892 56.511 57.345 0.098 0.000 1.192 326 W CB 1.409 30.997 29.460 0.213 0.000 1.426 326 W HN -0.067 nan 8.180 nan 0.000 0.529 327 S N 0.685 116.583 115.700 0.331 0.000 2.672 327 S HA 0.426 4.950 4.470 0.090 0.000 0.276 327 S C 0.969 175.690 174.600 0.202 0.000 1.207 327 S CA -0.585 57.739 58.200 0.207 0.000 1.002 327 S CB 2.149 65.445 63.200 0.160 0.000 0.998 327 S HN 0.491 nan 8.310 nan 0.000 0.542 328 R N 0.649 121.211 120.500 0.103 0.000 2.091 328 R HA -0.115 4.279 4.340 0.090 0.000 0.238 328 R C 2.567 178.950 176.300 0.137 0.000 1.136 328 R CA 1.524 57.649 56.100 0.043 0.000 0.959 328 R CB -1.075 29.220 30.300 -0.008 0.000 0.856 328 R HN 0.837 nan 8.270 nan 0.000 0.437 329 A N 0.433 123.349 122.820 0.160 0.000 1.917 329 A HA -0.250 4.124 4.320 0.090 0.000 0.219 329 A C 1.998 179.758 177.584 0.292 0.000 1.182 329 A CA 1.502 53.641 52.037 0.170 0.000 0.633 329 A CB -0.740 18.334 19.000 0.124 0.000 0.819 329 A HN 0.468 nan 8.150 nan 0.000 0.448 330 Y N 0.352 120.754 120.300 0.169 0.000 2.163 330 Y HA -0.097 4.502 4.550 0.082 0.000 0.288 330 Y C 1.992 178.002 175.900 0.183 0.000 1.136 330 Y CA 1.412 59.633 58.100 0.202 0.000 1.147 330 Y CB -0.365 38.226 38.460 0.218 0.000 0.987 330 Y HN 0.260 nan 8.280 nan 0.000 0.509 331 I N -0.411 120.182 120.570 0.039 0.000 2.286 331 I HA -0.325 3.900 4.170 0.090 0.000 0.248 331 I C 2.441 178.509 176.117 -0.080 0.000 1.115 331 I CA 1.823 63.037 61.300 -0.143 0.000 1.392 331 I CB -0.617 37.339 38.000 -0.073 0.000 1.065 331 I HN 0.320 nan 8.210 nan 0.000 0.418 332 H N 0.313 119.358 119.070 -0.042 0.000 2.352 332 H HA -0.301 4.308 4.556 0.089 0.000 0.299 332 H C 2.389 177.714 175.328 -0.004 0.000 1.097 332 H CA 2.411 58.459 56.048 0.000 0.000 1.311 332 H CB -0.156 29.666 29.762 0.100 0.000 1.377 332 H HN 0.437 nan 8.280 nan 0.000 0.504 333 H N -0.355 118.749 119.070 0.056 0.000 2.293 333 H HA -0.108 4.501 4.556 0.089 0.000 0.300 333 H C 1.982 177.211 175.328 -0.165 0.000 1.082 333 H CA 1.874 57.908 56.048 -0.024 0.000 1.308 333 H CB -0.470 29.331 29.762 0.065 0.000 1.375 333 H HN 0.333 nan 8.280 nan 0.000 0.495 334 L N 0.466 121.344 121.223 -0.575 0.000 1.989 334 L HA -0.182 4.212 4.340 0.090 0.000 0.211 334 L C 2.512 179.133 176.870 -0.414 0.000 1.071 334 L CA 1.368 55.837 54.840 -0.618 0.000 0.749 334 L CB -0.999 40.706 42.059 -0.589 0.000 0.890 334 L HN 0.456 nan 8.230 nan 0.000 0.431 335 I N -0.715 119.665 120.570 -0.317 0.000 2.226 335 I HA -0.271 3.954 4.170 0.090 0.000 0.245 335 I C 2.558 178.533 176.117 -0.237 0.000 1.100 335 I CA 1.237 62.392 61.300 -0.242 0.000 1.374 335 I CB -0.883 36.997 38.000 -0.200 0.000 1.057 335 I HN 0.347 nan 8.210 nan 0.000 0.413 336 R N 0.563 120.894 120.500 -0.282 0.000 2.148 336 R HA -0.013 4.382 4.340 0.090 0.000 0.227 336 R C 2.066 178.251 176.300 -0.192 0.000 1.103 336 R CA 1.140 57.099 56.100 -0.234 0.000 0.983 336 R CB -0.180 29.955 30.300 -0.276 0.000 0.874 336 R HN 0.312 nan 8.270 nan 0.000 0.451 337 A N 0.088 122.752 122.820 -0.259 0.000 2.218 337 A HA 0.214 4.588 4.320 0.090 0.000 0.209 337 A C 1.366 178.845 177.584 -0.175 0.000 1.168 337 A CA 0.652 52.559 52.037 -0.218 0.000 0.804 337 A CB -0.009 18.787 19.000 -0.340 0.000 0.834 337 A HN 0.396 nan 8.150 nan 0.000 0.482 338 G N -0.275 108.417 108.800 -0.180 0.000 2.176 338 G HA2 -0.209 3.805 3.960 0.090 0.000 0.252 338 G HA3 -0.209 3.805 3.960 0.090 0.000 0.252 338 G C -0.218 174.597 174.900 -0.142 0.000 1.024 338 G CA 0.273 45.290 45.100 -0.139 0.000 0.755 338 G HN 0.462 nan 8.290 nan 0.000 0.507 339 E N -0.562 119.524 120.200 -0.190 0.000 2.338 339 E HA 0.341 4.745 4.350 0.090 0.000 0.272 339 E C 1.856 178.364 176.600 -0.154 0.000 1.029 339 E CA -0.585 55.711 56.400 -0.172 0.000 0.872 339 E CB 0.692 30.256 29.700 -0.226 0.000 1.015 339 E HN 0.300 nan 8.360 nan 0.000 0.417 340 I N 2.187 122.688 120.570 -0.115 0.000 2.264 340 I HA -0.303 3.921 4.170 0.090 0.000 0.248 340 I C 2.163 178.206 176.117 -0.123 0.000 1.111 340 I CA 0.672 61.912 61.300 -0.100 0.000 1.382 340 I CB -0.172 37.786 38.000 -0.071 0.000 1.060 340 I HN 0.401 nan 8.210 nan 0.000 0.418 341 L N 1.178 122.313 121.223 -0.146 0.000 2.187 341 L HA -0.112 4.283 4.340 0.090 0.000 0.213 341 L C 2.273 178.999 176.870 -0.241 0.000 1.100 341 L CA 1.952 56.679 54.840 -0.188 0.000 0.765 341 L CB -1.187 40.754 42.059 -0.197 0.000 0.904 341 L HN 0.194 nan 8.230 nan 0.000 0.437 342 G N -1.252 107.399 108.800 -0.248 0.000 2.421 342 G HA2 -0.232 3.783 3.960 0.090 0.000 0.216 342 G HA3 -0.232 3.783 3.960 0.090 0.000 0.216 342 G C 1.606 176.403 174.900 -0.172 0.000 1.171 342 G CA 0.732 45.682 45.100 -0.250 0.000 0.775 342 G HN 0.589 nan 8.290 nan 0.000 0.543 343 A N 0.605 123.343 122.820 -0.137 0.000 1.898 343 A HA 0.057 4.431 4.320 0.090 0.000 0.216 343 A C 2.477 180.015 177.584 -0.078 0.000 1.181 343 A CA 1.792 53.772 52.037 -0.095 0.000 0.620 343 A CB -0.356 18.596 19.000 -0.080 0.000 0.819 343 A HN 0.384 nan 8.150 nan 0.000 0.442 344 M N -1.167 118.378 119.600 -0.091 0.000 2.067 344 M HA -0.143 4.392 4.480 0.090 0.000 0.260 344 M C 2.026 178.288 176.300 -0.064 0.000 1.069 344 M CA 1.297 56.554 55.300 -0.072 0.000 1.117 344 M CB -0.480 32.067 32.600 -0.088 0.000 1.334 344 M HN 0.320 nan 8.290 nan 0.000 0.407 345 L N -0.177 120.974 121.223 -0.119 0.000 2.017 345 L HA -0.145 4.249 4.340 0.090 0.000 0.208 345 L C 2.490 179.361 176.870 0.002 0.000 1.073 345 L CA 1.792 56.575 54.840 -0.096 0.000 0.745 345 L CB -0.844 41.081 42.059 -0.222 0.000 0.894 345 L HN 0.344 nan 8.230 nan 0.000 0.432 346 M N -1.439 118.145 119.600 -0.027 0.000 2.117 346 M HA -0.153 4.381 4.480 0.090 0.000 0.262 346 M C 2.178 178.520 176.300 0.069 0.000 1.065 346 M CA 1.629 56.941 55.300 0.020 0.000 1.114 346 M CB -1.317 31.258 32.600 -0.041 0.000 1.361 346 M HN 0.250 nan 8.290 nan 0.000 0.408 347 T N -0.064 114.507 114.554 0.029 0.000 2.737 347 T HA -0.171 4.233 4.350 0.090 0.000 0.265 347 T C 1.740 176.471 174.700 0.052 0.000 1.038 347 T CA 1.578 63.696 62.100 0.030 0.000 1.144 347 T CB -0.209 68.661 68.868 0.002 0.000 0.866 347 T HN 0.472 nan 8.240 nan 0.000 0.434 348 E N 0.171 120.412 120.200 0.068 0.000 2.085 348 E HA -0.271 4.133 4.350 0.090 0.000 0.194 348 E C 2.093 178.770 176.600 0.129 0.000 0.994 348 E CA 1.453 57.912 56.400 0.098 0.000 0.801 348 E CB -0.123 29.647 29.700 0.116 0.000 0.743 348 E HN 0.672 nan 8.360 nan 0.000 0.453 349 H N 0.470 119.597 119.070 0.095 0.000 2.321 349 H HA -0.023 4.584 4.556 0.086 0.000 0.300 349 H C 1.698 177.120 175.328 0.158 0.000 1.087 349 H CA 2.429 58.548 56.048 0.118 0.000 1.319 349 H CB -0.316 29.495 29.762 0.082 0.000 1.379 349 H HN 0.218 nan 8.280 nan 0.000 0.501 350 N N -0.404 118.233 118.700 -0.105 0.000 2.166 350 N HA -0.116 4.678 4.740 0.090 0.000 0.186 350 N C 1.840 177.370 175.510 0.034 0.000 1.019 350 N CA 1.264 54.305 53.050 -0.015 0.000 0.856 350 N CB 0.035 38.631 38.487 0.181 0.000 0.993 350 N HN 0.353 nan 8.380 nan 0.000 0.426 351 I N 0.905 121.477 120.570 0.003 0.000 2.286 351 I HA -0.181 4.043 4.170 0.090 0.000 0.245 351 I C 2.454 178.607 176.117 0.059 0.000 1.104 351 I CA 0.488 61.800 61.300 0.021 0.000 1.397 351 I CB -0.304 37.724 38.000 0.045 0.000 1.072 351 I HN 0.149 nan 8.210 nan 0.000 0.417 352 A N 0.764 123.608 122.820 0.039 0.000 1.902 352 A HA -0.271 4.104 4.320 0.090 0.000 0.217 352 A C 2.224 179.789 177.584 -0.030 0.000 1.181 352 A CA 1.452 53.512 52.037 0.038 0.000 0.623 352 A CB -0.959 18.081 19.000 0.066 0.000 0.818 352 A HN 0.462 nan 8.150 nan 0.000 0.443 353 F N -0.913 118.892 119.950 -0.242 0.000 2.134 353 F HA -0.175 4.404 4.527 0.086 0.000 0.299 353 F C 2.092 177.735 175.800 -0.260 0.000 1.097 353 F CA 1.731 59.541 58.000 -0.317 0.000 1.264 353 F CB -0.355 38.359 39.000 -0.477 0.000 1.001 353 F HN 0.284 nan 8.300 nan 0.000 0.479 354 Y N 0.806 120.908 120.300 -0.331 0.000 2.145 354 Y HA -0.241 4.363 4.550 0.090 0.000 0.286 354 Y C 2.634 178.328 175.900 -0.345 0.000 1.145 354 Y CA 1.777 59.576 58.100 -0.500 0.000 1.148 354 Y CB -0.837 37.187 38.460 -0.726 0.000 0.981 354 Y HN 0.101 nan 8.280 nan 0.000 0.507 355 Q N 0.137 119.935 119.800 -0.004 0.000 2.124 355 Q HA -0.223 4.171 4.340 0.090 0.000 0.202 355 Q C 2.107 178.100 176.000 -0.012 0.000 0.977 355 Q CA 1.520 57.351 55.803 0.047 0.000 0.850 355 Q CB -0.484 28.322 28.738 0.114 0.000 0.901 355 Q HN 0.636 nan 8.270 nan 0.000 0.429 356 Q N 0.044 119.799 119.800 -0.075 0.000 2.119 356 Q HA -0.118 4.277 4.340 0.090 0.000 0.201 356 Q C 2.123 178.111 176.000 -0.019 0.000 0.972 356 Q CA 0.843 56.633 55.803 -0.021 0.000 0.847 356 Q CB -0.134 28.586 28.738 -0.031 0.000 0.903 356 Q HN 0.216 nan 8.270 nan 0.000 0.433 357 L N 0.046 121.155 121.223 -0.190 0.000 2.046 357 L HA -0.172 4.222 4.340 0.090 0.000 0.208 357 L C 1.964 178.734 176.870 -0.168 0.000 1.077 357 L CA 1.625 56.377 54.840 -0.146 0.000 0.747 357 L CB -0.242 41.484 42.059 -0.556 0.000 0.896 357 L HN 0.197 nan 8.230 nan 0.000 0.432 358 M N -0.975 118.532 119.600 -0.156 0.000 2.175 358 M HA -0.147 4.387 4.480 0.090 0.000 0.264 358 M C 2.328 178.571 176.300 -0.095 0.000 1.063 358 M CA 1.508 56.752 55.300 -0.093 0.000 1.119 358 M CB -1.394 31.214 32.600 0.014 0.000 1.377 358 M HN 0.398 nan 8.290 nan 0.000 0.415 359 Q N 1.025 120.783 119.800 -0.069 0.000 2.079 359 Q HA -0.087 4.308 4.340 0.090 0.000 0.200 359 Q C 1.870 177.777 176.000 -0.154 0.000 0.974 359 Q CA 1.734 57.497 55.803 -0.066 0.000 0.840 359 Q CB -0.082 28.657 28.738 0.002 0.000 0.898 359 Q HN 0.446 nan 8.270 nan 0.000 0.430 360 K N -0.332 119.933 120.400 -0.224 0.000 2.097 360 K HA -0.065 4.309 4.320 0.090 0.000 0.205 360 K C 2.051 178.219 176.600 -0.721 0.000 1.050 360 K CA 1.323 57.334 56.287 -0.459 0.000 0.938 360 K CB -0.114 32.096 32.500 -0.482 0.000 0.718 360 K HN 0.285 nan 8.250 nan 0.000 0.442 361 I N 0.764 121.007 120.570 -0.545 0.000 2.202 361 I HA -0.263 3.962 4.170 0.090 0.000 0.242 361 I C 2.400 178.322 176.117 -0.325 0.000 1.091 361 I CA 1.187 62.246 61.300 -0.402 0.000 1.368 361 I CB -0.206 37.672 38.000 -0.202 0.000 1.058 361 I HN 0.131 nan 8.210 nan 0.000 0.410 362 R N 0.653 121.013 120.500 -0.234 0.000 2.073 362 R HA -0.174 4.220 4.340 0.090 0.000 0.234 362 R C 1.917 178.123 176.300 -0.157 0.000 1.134 362 R CA 1.651 57.647 56.100 -0.172 0.000 0.952 362 R CB -0.460 29.778 30.300 -0.103 0.000 0.850 362 R HN 0.384 nan 8.270 nan 0.000 0.433 363 D N 0.306 120.609 120.400 -0.161 0.000 2.117 363 D HA -0.116 4.578 4.640 0.090 0.000 0.197 363 D C 2.078 178.308 176.300 -0.116 0.000 0.987 363 D CA 1.865 55.789 54.000 -0.127 0.000 0.829 363 D CB -0.206 40.517 40.800 -0.128 0.000 0.961 363 D HN 0.227 nan 8.370 nan 0.000 0.460 364 S N 0.258 115.863 115.700 -0.158 0.000 2.402 364 S HA -0.074 4.450 4.470 0.090 0.000 0.229 364 S C 2.270 176.884 174.600 0.024 0.000 1.021 364 S CA 0.410 58.581 58.200 -0.049 0.000 0.974 364 S CB -0.524 62.654 63.200 -0.036 0.000 0.800 364 S HN 0.237 nan 8.310 nan 0.000 0.484 365 I N 1.955 122.490 120.570 -0.059 0.000 2.202 365 I HA -0.129 4.096 4.170 0.090 0.000 0.242 365 I C 2.618 178.706 176.117 -0.049 0.000 1.091 365 I CA 1.249 62.502 61.300 -0.077 0.000 1.368 365 I CB -0.589 37.271 38.000 -0.233 0.000 1.058 365 I HN 0.287 nan 8.210 nan 0.000 0.410 366 S N 0.253 115.913 115.700 -0.066 0.000 2.419 366 S HA -0.179 4.346 4.470 0.090 0.000 0.235 366 S C 1.634 176.217 174.600 -0.029 0.000 1.019 366 S CA 1.243 59.413 58.200 -0.051 0.000 0.982 366 S CB -0.302 62.864 63.200 -0.057 0.000 0.789 366 S HN 0.495 nan 8.310 nan 0.000 0.490 367 E N -0.005 120.184 120.200 -0.019 0.000 2.474 367 E HA 0.237 4.642 4.350 0.090 0.000 0.195 367 E C 1.025 177.635 176.600 0.017 0.000 1.039 367 E CA 0.164 56.562 56.400 -0.003 0.000 0.881 367 E CB 0.199 29.896 29.700 -0.005 0.000 0.970 367 E HN 0.482 nan 8.360 nan 0.000 0.486 368 G N 2.923 111.741 108.800 0.030 0.000 2.221 368 G HA2 -0.333 3.681 3.960 0.090 0.000 0.265 368 G HA3 -0.333 3.681 3.960 0.090 0.000 0.265 368 G C 0.489 175.432 174.900 0.072 0.000 1.041 368 G CA 0.681 45.811 45.100 0.050 0.000 0.807 368 G HN 0.414 nan 8.290 nan 0.000 0.502 369 R N -1.691 118.868 120.500 0.098 0.000 2.615 369 R HA 0.464 4.858 4.340 0.090 0.000 0.448 369 R C 1.243 177.653 176.300 0.183 0.000 1.009 369 R CA -0.188 55.978 56.100 0.109 0.000 1.111 369 R CB -0.222 30.124 30.300 0.077 0.000 1.461 369 R HN 0.243 nan 8.270 nan 0.000 0.587 370 F N 1.661 121.644 119.950 0.055 0.000 2.146 370 F HA -0.048 4.533 4.527 0.090 0.000 0.298 370 F C 2.300 178.188 175.800 0.146 0.000 1.096 370 F CA 1.692 59.752 58.000 0.100 0.000 1.275 370 F CB -0.082 38.946 39.000 0.046 0.000 1.008 370 F HN 0.180 nan 8.300 nan 0.000 0.480 371 S N -0.333 115.347 115.700 -0.033 0.000 2.370 371 S HA -0.297 4.227 4.470 0.090 0.000 0.226 371 S C 2.107 176.632 174.600 -0.124 0.000 1.033 371 S CA 1.742 59.853 58.200 -0.147 0.000 1.011 371 S CB -0.500 62.688 63.200 -0.020 0.000 0.852 371 S HN 0.569 nan 8.310 nan 0.000 0.457 372 Q N 0.074 119.859 119.800 -0.026 0.000 2.083 372 Q HA 0.018 4.412 4.340 0.090 0.000 0.198 372 Q C 1.738 177.734 176.000 -0.007 0.000 0.969 372 Q CA 1.734 57.533 55.803 -0.007 0.000 0.838 372 Q CB -0.770 27.987 28.738 0.032 0.000 0.900 372 Q HN 0.682 nan 8.270 nan 0.000 0.436 373 F N 0.334 120.223 119.950 -0.101 0.000 2.095 373 F HA -0.152 4.429 4.527 0.090 0.000 0.298 373 F C 1.880 177.620 175.800 -0.099 0.000 1.104 373 F CA 1.767 59.721 58.000 -0.078 0.000 1.232 373 F CB -0.737 38.246 39.000 -0.027 0.000 0.987 373 F HN 0.108 nan 8.300 nan 0.000 0.475 374 A N 0.103 122.703 122.820 -0.367 0.000 1.883 374 A HA -0.310 4.065 4.320 0.090 0.000 0.217 374 A C 2.286 179.743 177.584 -0.212 0.000 1.186 374 A CA 2.019 53.812 52.037 -0.406 0.000 0.624 374 A CB -1.245 17.445 19.000 -0.516 0.000 0.822 374 A HN 0.654 nan 8.150 nan 0.000 0.444 375 Q N -0.703 118.996 119.800 -0.169 0.000 2.050 375 Q HA -0.238 4.156 4.340 0.090 0.000 0.202 375 Q C 1.379 177.326 176.000 -0.088 0.000 0.980 375 Q CA 1.929 57.681 55.803 -0.085 0.000 0.840 375 Q CB -0.170 28.529 28.738 -0.064 0.000 0.898 375 Q HN 0.622 nan 8.270 nan 0.000 0.424 376 D N -0.254 120.068 120.400 -0.130 0.000 2.144 376 D HA -0.142 4.553 4.640 0.090 0.000 0.200 376 D C 1.526 177.722 176.300 -0.173 0.000 0.978 376 D CA 0.731 54.656 54.000 -0.125 0.000 0.833 376 D CB -0.349 40.386 40.800 -0.107 0.000 0.961 376 D HN 0.265 nan 8.370 nan 0.000 0.470 377 F N 2.112 121.797 119.950 -0.442 0.000 2.075 377 F HA -0.155 4.425 4.527 0.089 0.000 0.297 377 F C 2.285 177.960 175.800 -0.207 0.000 1.113 377 F CA 1.545 59.287 58.000 -0.430 0.000 1.218 377 F CB -0.082 38.449 39.000 -0.782 0.000 0.984 377 F HN -0.220 nan 8.300 nan 0.000 0.472 378 R N 0.263 120.616 120.500 -0.244 0.000 2.096 378 R HA -0.115 4.279 4.340 0.090 0.000 0.235 378 R C 2.457 178.727 176.300 -0.050 0.000 1.127 378 R CA 1.185 57.195 56.100 -0.151 0.000 0.968 378 R CB -0.894 29.528 30.300 0.203 0.000 0.861 378 R HN 0.433 nan 8.270 nan 0.000 0.440 379 A N 1.100 123.892 122.820 -0.046 0.000 1.902 379 A HA -0.187 4.187 4.320 0.090 0.000 0.217 379 A C 2.143 179.705 177.584 -0.036 0.000 1.181 379 A CA 1.413 53.449 52.037 -0.002 0.000 0.623 379 A CB -0.379 18.612 19.000 -0.014 0.000 0.818 379 A HN 0.233 nan 8.150 nan 0.000 0.443 380 R N -2.619 117.814 120.500 -0.112 0.000 2.080 380 R HA -0.056 4.338 4.340 0.090 0.000 0.222 380 R C 2.038 178.249 176.300 -0.148 0.000 1.107 380 R CA 1.142 57.186 56.100 -0.092 0.000 0.980 380 R CB -0.411 29.855 30.300 -0.058 0.000 0.879 380 R HN 0.530 nan 8.270 nan 0.000 0.439 381 Y N 0.066 120.052 120.300 -0.524 0.000 2.274 381 Y HA -0.094 4.510 4.550 0.089 0.000 0.290 381 Y C -0.082 175.498 175.900 -0.534 0.000 1.145 381 Y CA 1.089 58.770 58.100 -0.698 0.000 1.203 381 Y CB 0.117 37.736 38.460 -1.402 0.000 0.984 381 Y HN -0.087 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.918 119.950 -0.053 0.000 2.286 382 F HA 0.000 4.582 4.527 0.092 0.000 0.279 382 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 382 F CB 0.000 39.009 39.000 0.015 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574