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 2z1w_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LXXXTKQSEE GVTFKXXXXX XXXMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGQGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA 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 0.000 176.309 176.300 0.015 0.000 0.893 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 11 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 12 P HA 0.124 nan 4.420 nan 0.000 0.274 12 P C -0.056 177.291 177.300 0.079 0.000 1.246 12 P CA -0.441 62.688 63.100 0.049 0.000 0.795 12 P CB 0.941 32.669 31.700 0.047 0.000 1.006 13 R N 0.173 120.744 120.500 0.118 0.000 2.083 13 R HA -0.094 4.298 4.340 0.087 0.000 0.237 13 R C -0.247 176.225 176.300 0.287 0.000 1.137 13 R CA 1.294 57.498 56.100 0.175 0.000 0.951 13 R CB -0.137 30.272 30.300 0.180 0.000 0.851 13 R HN 0.531 nan 8.270 nan 0.000 0.434 14 F N -0.651 119.354 119.950 0.090 0.000 2.639 14 F HA 0.303 4.882 4.527 0.087 0.000 0.326 14 F C -1.617 174.248 175.800 0.110 0.000 1.150 14 F CA -0.555 57.511 58.000 0.111 0.000 1.057 14 F CB 2.042 41.123 39.000 0.135 0.000 1.300 14 F HN -0.150 nan 8.300 nan 0.000 0.486 15 S N 6.543 122.018 115.700 -0.375 0.000 2.706 15 S HA 0.512 5.034 4.470 0.087 0.000 0.270 15 S C -2.010 172.430 174.600 -0.266 0.000 1.163 15 S CA -0.355 57.728 58.200 -0.195 0.000 1.042 15 S CB 0.447 63.603 63.200 -0.072 0.000 1.079 15 S HN 0.540 nan 8.310 nan 0.000 0.474 16 F N 4.532 124.285 119.950 -0.329 0.000 2.404 16 F HA 0.732 5.310 4.527 0.086 0.000 0.354 16 F C -0.310 175.426 175.800 -0.106 0.000 1.122 16 F CA -0.567 57.297 58.000 -0.227 0.000 1.080 16 F CB 1.407 40.342 39.000 -0.108 0.000 1.131 16 F HN 0.430 nan 8.300 nan 0.000 0.471 17 S N 7.098 122.486 115.700 -0.521 0.000 2.502 17 S HA 0.600 5.123 4.470 0.087 0.000 0.304 17 S C -0.474 173.716 174.600 -0.683 0.000 1.097 17 S CA -0.610 57.287 58.200 -0.505 0.000 1.045 17 S CB 1.257 64.309 63.200 -0.246 0.000 1.019 17 S HN 0.511 nan 8.310 nan 0.000 0.481 18 I N 2.681 122.893 120.570 -0.597 0.000 2.304 18 I HA 0.337 4.559 4.170 0.087 0.000 0.291 18 I C 1.023 176.999 176.117 -0.235 0.000 1.018 18 I CA -0.426 60.615 61.300 -0.433 0.000 1.260 18 I CB 1.414 39.196 38.000 -0.365 0.000 1.390 18 I HN 0.835 nan 8.210 nan 0.000 0.475 19 A N 5.319 128.033 122.820 -0.177 0.000 2.044 19 A HA 0.668 5.040 4.320 0.087 0.000 0.213 19 A C 0.906 178.437 177.584 -0.088 0.000 1.169 19 A CA 0.645 52.611 52.037 -0.118 0.000 0.724 19 A CB 0.242 19.183 19.000 -0.099 0.000 0.840 19 A HN 0.735 nan 8.150 nan 0.000 0.463 20 A N -0.740 122.028 122.820 -0.086 0.000 2.604 20 A HA 0.750 5.122 4.320 0.087 0.000 0.295 20 A C -0.765 176.787 177.584 -0.054 0.000 1.067 20 A CA -0.743 51.258 52.037 -0.060 0.000 0.683 20 A CB 1.104 20.073 19.000 -0.052 0.000 1.281 20 A HN 0.280 nan 8.150 nan 0.000 0.407 21 R N 0.229 120.711 120.500 -0.030 0.000 2.771 21 R HA 0.723 5.115 4.340 0.087 0.000 0.274 21 R C -1.336 174.974 176.300 0.017 0.000 0.987 21 R CA -0.690 55.403 56.100 -0.011 0.000 0.908 21 R CB 2.599 32.896 30.300 -0.005 0.000 1.213 21 R HN 0.780 nan 8.270 nan 0.000 0.468 22 E N 0.973 121.200 120.200 0.045 0.000 2.378 22 E HA 0.294 4.697 4.350 0.087 0.000 0.282 22 E C -0.004 176.664 176.600 0.114 0.000 0.910 22 E CA 0.179 56.633 56.400 0.089 0.000 0.816 22 E CB 1.115 30.901 29.700 0.145 0.000 1.359 22 E HN 0.798 nan 8.360 nan 0.000 0.397 23 G N 4.610 113.459 108.800 0.082 0.000 2.591 23 G HA2 -0.401 3.611 3.960 0.087 0.000 0.298 23 G HA3 -0.401 3.611 3.960 0.087 0.000 0.298 23 G C 0.648 175.592 174.900 0.074 0.000 1.195 23 G CA 0.569 45.715 45.100 0.077 0.000 0.989 23 G HN 0.566 nan 8.290 nan 0.000 0.551 24 K N 1.461 121.912 120.400 0.084 0.000 2.426 24 K HA 0.496 4.868 4.320 0.087 0.000 0.193 24 K C 1.328 177.980 176.600 0.086 0.000 1.028 24 K CA 0.528 56.863 56.287 0.080 0.000 1.047 24 K CB 0.282 32.825 32.500 0.071 0.000 0.821 24 K HN 0.748 nan 8.250 nan 0.000 0.513 25 A N 1.887 124.763 122.820 0.094 0.000 2.371 25 A HA 0.401 4.773 4.320 0.087 0.000 0.257 25 A C -0.376 177.200 177.584 -0.013 0.000 1.089 25 A CA -0.235 51.818 52.037 0.026 0.000 0.794 25 A CB 0.333 19.319 19.000 -0.025 0.000 1.029 25 A HN 0.159 nan 8.150 nan 0.000 0.488 26 R N 0.035 120.511 120.500 -0.041 0.000 2.744 26 R HA 0.733 5.125 4.340 0.087 0.000 0.279 26 R C -0.600 175.665 176.300 -0.059 0.000 0.977 26 R CA -0.404 55.676 56.100 -0.033 0.000 0.906 26 R CB 2.096 32.407 30.300 0.019 0.000 1.197 26 R HN 0.679 nan 8.270 nan 0.000 0.463 27 T N -0.063 114.449 114.554 -0.069 0.000 2.900 27 T HA 0.854 5.256 4.350 0.087 0.000 0.295 27 T C -0.575 174.085 174.700 -0.067 0.000 1.044 27 T CA -0.026 62.037 62.100 -0.062 0.000 0.995 27 T CB 1.514 70.324 68.868 -0.097 0.000 1.072 27 T HN 0.769 nan 8.240 nan 0.000 0.473 28 G N 1.551 110.330 108.800 -0.034 0.000 2.364 28 G HA2 0.581 4.594 3.960 0.087 0.000 0.286 28 G HA3 0.581 4.594 3.960 0.087 0.000 0.286 28 G C -0.966 173.934 174.900 0.001 0.000 1.241 28 G CA 0.013 45.065 45.100 -0.080 0.000 0.887 28 G HN 1.142 nan 8.290 nan 0.000 0.484 29 T N -1.635 112.910 114.554 -0.015 0.000 2.933 29 T HA 0.708 5.110 4.350 0.087 0.000 0.305 29 T C -0.884 173.879 174.700 0.106 0.000 1.092 29 T CA -0.539 61.582 62.100 0.034 0.000 1.008 29 T CB 1.867 70.720 68.868 -0.025 0.000 1.102 29 T HN 0.610 nan 8.240 nan 0.000 0.469 30 I N 2.047 122.665 120.570 0.080 0.000 2.330 30 I HA 0.331 4.553 4.170 0.087 0.000 0.289 30 I C 0.167 176.223 176.117 -0.103 0.000 1.001 30 I CA -0.684 60.586 61.300 -0.050 0.000 1.193 30 I CB 1.382 39.327 38.000 -0.093 0.000 1.345 30 I HN 0.655 nan 8.210 nan 0.000 0.461 31 E N 7.640 127.748 120.200 -0.152 0.000 2.200 31 E HA 0.579 4.981 4.350 0.087 0.000 0.283 31 E C -0.705 175.843 176.600 -0.087 0.000 1.015 31 E CA -0.313 56.031 56.400 -0.094 0.000 0.819 31 E CB 1.534 31.192 29.700 -0.070 0.000 1.081 31 E HN 0.478 nan 8.360 nan 0.000 0.397 32 M N 1.494 121.084 119.600 -0.016 0.000 2.667 32 M HA 0.304 4.836 4.480 0.087 0.000 0.286 32 M C 0.700 177.019 176.300 0.032 0.000 1.270 32 M CA -0.881 54.446 55.300 0.046 0.000 0.826 32 M CB 1.748 34.407 32.600 0.098 0.000 1.743 32 M HN 0.245 nan 8.290 nan 0.000 0.460 33 K N 0.276 120.702 120.400 0.044 0.000 2.152 33 K HA -0.071 4.301 4.320 0.087 0.000 0.206 33 K C 1.400 177.990 176.600 -0.018 0.000 1.048 33 K CA 1.459 57.754 56.287 0.013 0.000 0.933 33 K CB 0.031 32.540 32.500 0.016 0.000 0.721 33 K HN 0.445 nan 8.250 nan 0.000 0.447 34 R N -0.083 120.405 120.500 -0.020 0.000 2.317 34 R HA 0.096 4.489 4.340 0.087 0.000 0.208 34 R C 0.360 176.631 176.300 -0.049 0.000 0.914 34 R CA 0.156 56.219 56.100 -0.061 0.000 1.060 34 R CB 0.892 31.135 30.300 -0.095 0.000 1.015 34 R HN 0.225 nan 8.270 nan 0.000 0.498 35 G N -0.556 108.231 108.800 -0.022 0.000 2.368 35 G HA2 -0.000 4.012 3.960 0.087 0.000 0.302 35 G HA3 -0.000 4.012 3.960 0.087 0.000 0.302 35 G C -1.594 173.302 174.900 -0.006 0.000 1.329 35 G CA -1.035 44.051 45.100 -0.024 0.000 0.935 35 G HN -0.091 nan 8.290 nan 0.000 0.590 36 V N 0.447 120.356 119.914 -0.008 0.000 2.427 36 V HA 0.613 4.785 4.120 0.087 0.000 0.286 36 V C 0.248 176.352 176.094 0.017 0.000 1.034 36 V CA -0.487 61.811 62.300 -0.004 0.000 0.893 36 V CB 1.369 33.184 31.823 -0.013 0.000 0.982 36 V HN 0.597 nan 8.190 nan 0.000 0.452 37 I N 5.107 125.690 120.570 0.022 0.000 2.330 37 I HA 0.456 4.679 4.170 0.087 0.000 0.289 37 I C 0.385 176.529 176.117 0.044 0.000 1.001 37 I CA -0.380 60.944 61.300 0.040 0.000 1.193 37 I CB 1.088 39.110 38.000 0.038 0.000 1.345 37 I HN 0.481 nan 8.210 nan 0.000 0.461 38 R N 4.008 124.535 120.500 0.045 0.000 2.340 38 R HA 0.410 4.802 4.340 0.087 0.000 0.300 38 R C -0.042 176.293 176.300 0.059 0.000 1.069 38 R CA -0.286 55.838 56.100 0.040 0.000 0.984 38 R CB 0.960 31.275 30.300 0.025 0.000 1.003 38 R HN 0.664 nan 8.270 nan 0.000 0.459 39 T N 0.590 115.186 114.554 0.070 0.000 2.885 39 T HA 0.454 4.856 4.350 0.087 0.000 0.285 39 T C -2.622 172.105 174.700 0.046 0.000 1.019 39 T CA -2.867 59.287 62.100 0.090 0.000 1.010 39 T CB 2.129 71.094 68.868 0.161 0.000 1.022 39 T HN 0.192 nan 8.240 nan 0.000 0.466 40 P HA 0.391 nan 4.420 nan 0.000 0.265 40 P C -0.988 176.404 177.300 0.153 0.000 1.193 40 P CA -0.124 63.047 63.100 0.119 0.000 0.765 40 P CB 0.333 32.126 31.700 0.154 0.000 0.823 41 A N 3.632 126.571 122.820 0.199 0.000 2.342 41 A HA 0.658 5.030 4.320 0.087 0.000 0.323 41 A C -1.351 176.425 177.584 0.321 0.000 1.125 41 A CA -0.494 51.655 52.037 0.185 0.000 0.785 41 A CB 0.452 19.500 19.000 0.079 0.000 1.221 41 A HN 0.468 nan 8.150 nan 0.000 0.463 42 F N 2.590 122.633 119.950 0.156 0.000 2.444 42 F HA 0.656 5.232 4.527 0.083 0.000 0.342 42 F C -0.232 175.619 175.800 0.085 0.000 1.121 42 F CA -0.890 57.213 58.000 0.172 0.000 0.997 42 F CB 1.473 40.573 39.000 0.167 0.000 1.130 42 F HN 0.486 nan 8.300 nan 0.000 0.454 43 M N 8.611 127.688 119.600 -0.870 0.000 2.055 43 M HA 0.335 4.867 4.480 0.087 0.000 0.347 43 M C -2.460 173.330 176.300 -0.849 0.000 1.123 43 M CA -1.826 53.081 55.300 -0.655 0.000 1.035 43 M CB 1.116 33.440 32.600 -0.459 0.000 1.484 43 M HN 0.321 nan 8.290 nan 0.000 0.428 44 P HA 0.081 nan 4.420 nan 0.000 0.269 44 P C -0.699 176.436 177.300 -0.275 0.000 1.209 44 P CA -0.289 62.662 63.100 -0.250 0.000 0.776 44 P CB 0.593 32.220 31.700 -0.122 0.000 0.876 45 V N 3.209 123.014 119.914 -0.182 0.000 2.383 45 V HA 0.483 4.656 4.120 0.087 0.000 0.275 45 V C 0.986 176.997 176.094 -0.139 0.000 1.036 45 V CA -0.094 62.114 62.300 -0.153 0.000 0.889 45 V CB 0.947 32.716 31.823 -0.090 0.000 0.985 45 V HN 0.715 nan 8.190 nan 0.000 0.459 46 G N 2.561 111.267 108.800 -0.157 0.000 2.377 46 G HA2 0.417 4.429 3.960 0.087 0.000 0.316 46 G HA3 0.417 4.429 3.960 0.087 0.000 0.316 46 G C 0.591 175.441 174.900 -0.082 0.000 1.115 46 G CA -0.105 44.915 45.100 -0.134 0.000 0.952 46 G HN 0.662 nan 8.290 nan 0.000 0.441 47 T N 1.944 116.451 114.554 -0.078 0.000 2.894 47 T HA 0.163 4.566 4.350 0.087 0.000 0.258 47 T C 1.628 176.303 174.700 -0.042 0.000 1.043 47 T CA 1.427 63.478 62.100 -0.081 0.000 1.141 47 T CB 0.219 68.982 68.868 -0.175 0.000 0.873 47 T HN 0.646 nan 8.240 nan 0.000 0.449 48 A N 0.308 123.106 122.820 -0.036 0.000 3.248 48 A HA 0.743 5.116 4.320 0.087 0.000 0.315 48 A C 0.806 178.418 177.584 0.047 0.000 0.974 48 A CA 0.117 52.170 52.037 0.027 0.000 0.939 48 A CB -0.596 18.413 19.000 0.014 0.000 1.061 48 A HN 0.771 nan 8.150 nan 0.000 0.481 49 A N -0.471 122.377 122.820 0.046 0.000 2.872 49 A HA -0.046 4.326 4.320 0.087 0.000 0.273 49 A C 0.571 178.146 177.584 -0.014 0.000 1.442 49 A CA 1.575 53.647 52.037 0.058 0.000 0.801 49 A CB -2.160 16.969 19.000 0.216 0.000 1.031 49 A HN 2.223 nan 8.150 nan 0.000 0.582 50 T N -1.461 113.065 114.554 -0.047 0.000 3.159 50 T HA 0.479 4.882 4.350 0.087 0.000 0.343 50 T C -0.607 174.042 174.700 -0.085 0.000 1.364 50 T CA 0.276 62.336 62.100 -0.067 0.000 1.102 50 T CB 1.331 70.165 68.868 -0.057 0.000 1.263 50 T HN 1.173 nan 8.240 nan 0.000 0.477 51 V N 6.294 126.148 119.914 -0.101 0.000 2.415 51 V HA 0.273 4.445 4.120 0.087 0.000 0.267 51 V C 0.860 176.916 176.094 -0.063 0.000 1.042 51 V CA -0.378 61.861 62.300 -0.101 0.000 1.000 51 V CB 0.146 31.891 31.823 -0.130 0.000 1.015 51 V HN 0.796 nan 8.190 nan 0.000 0.478 52 K N 4.495 124.860 120.400 -0.058 0.000 2.466 52 K HA 0.211 4.583 4.320 0.087 0.000 0.278 52 K C 1.118 177.697 176.600 -0.036 0.000 1.048 52 K CA 0.840 57.099 56.287 -0.046 0.000 1.088 52 K CB 0.117 32.590 32.500 -0.046 0.000 0.884 52 K HN 1.072 nan 8.250 nan 0.000 0.478 53 A N 2.420 125.220 122.820 -0.033 0.000 3.080 53 A HA -0.183 4.190 4.320 0.087 0.000 0.254 53 A C -0.199 177.376 177.584 -0.015 0.000 1.277 53 A CA 0.664 52.684 52.037 -0.028 0.000 1.065 53 A CB -2.050 16.930 19.000 -0.034 0.000 1.160 53 A HN 0.559 nan 8.150 nan 0.000 0.886 54 L N -0.446 120.771 121.223 -0.009 0.000 2.386 54 L HA 0.458 4.851 4.340 0.087 0.000 0.271 54 L C 0.412 177.293 176.870 0.019 0.000 0.993 54 L CA -0.913 53.934 54.840 0.012 0.000 0.819 54 L CB 1.840 43.910 42.059 0.019 0.000 1.294 54 L HN 0.244 nan 8.230 nan 0.000 0.414 55 K N 2.963 123.385 120.400 0.038 0.000 2.355 55 K HA 0.101 4.474 4.320 0.087 0.000 0.270 55 K C -1.514 175.144 176.600 0.097 0.000 1.003 55 K CA -1.338 54.982 56.287 0.054 0.000 0.957 55 K CB 0.775 33.309 32.500 0.057 0.000 0.939 55 K HN 0.288 nan 8.250 nan 0.000 0.482 56 P HA -0.255 nan 4.420 nan 0.000 0.218 56 P C 0.856 178.331 177.300 0.293 0.000 1.148 56 P CA 1.406 64.672 63.100 0.277 0.000 0.822 56 P CB 0.036 31.951 31.700 0.358 0.000 0.784 57 E N -0.596 119.706 120.200 0.170 0.000 2.153 57 E HA -0.137 4.266 4.350 0.087 0.000 0.194 57 E C 1.243 177.926 176.600 0.140 0.000 0.988 57 E CA 1.464 57.941 56.400 0.128 0.000 0.811 57 E CB -1.345 28.402 29.700 0.079 0.000 0.746 57 E HN 0.141 nan 8.360 nan 0.000 0.466 58 T N 1.039 115.675 114.554 0.137 0.000 2.896 58 T HA -0.038 4.364 4.350 0.087 0.000 0.263 58 T C 2.077 176.866 174.700 0.149 0.000 1.050 58 T CA 1.059 63.235 62.100 0.127 0.000 1.140 58 T CB -0.096 68.834 68.868 0.104 0.000 0.877 58 T HN 0.035 nan 8.240 nan 0.000 0.457 59 V N 1.983 122.001 119.914 0.174 0.000 2.332 59 V HA -0.179 3.993 4.120 0.087 0.000 0.248 59 V C 2.672 178.932 176.094 0.277 0.000 1.055 59 V CA 1.683 64.091 62.300 0.181 0.000 1.038 59 V CB -0.572 31.310 31.823 0.098 0.000 0.651 59 V HN 0.252 nan 8.190 nan 0.000 0.450 60 R N 1.230 121.957 120.500 0.379 0.000 2.096 60 R HA -0.049 4.343 4.340 0.087 0.000 0.235 60 R C 2.117 178.519 176.300 0.170 0.000 1.127 60 R CA 1.848 58.123 56.100 0.291 0.000 0.968 60 R CB -1.076 29.306 30.300 0.136 0.000 0.861 60 R HN 0.435 nan 8.270 nan 0.000 0.440 61 A N -0.425 122.482 122.820 0.145 0.000 2.019 61 A HA -0.150 4.222 4.320 0.087 0.000 0.219 61 A C 2.071 179.727 177.584 0.120 0.000 1.164 61 A CA 2.007 54.112 52.037 0.113 0.000 0.644 61 A CB -1.117 17.948 19.000 0.109 0.000 0.805 61 A HN 0.630 nan 8.150 nan 0.000 0.449 62 T N -4.569 110.067 114.554 0.137 0.000 3.072 62 T HA 0.345 4.748 4.350 0.087 0.000 0.266 62 T C 1.409 176.185 174.700 0.127 0.000 1.127 62 T CA 1.326 63.505 62.100 0.132 0.000 1.107 62 T CB 0.007 68.954 68.868 0.131 0.000 0.910 62 T HN 1.650 nan 8.240 nan 0.000 0.513 63 G N 0.727 109.607 108.800 0.134 0.000 2.192 63 G HA2 0.083 4.096 3.960 0.087 0.000 0.193 63 G HA3 0.083 4.096 3.960 0.087 0.000 0.193 63 G C 0.263 175.253 174.900 0.150 0.000 0.999 63 G CA -0.190 44.982 45.100 0.119 0.000 0.659 63 G HN 1.090 nan 8.290 nan 0.000 0.503 64 A N 0.397 123.335 122.820 0.197 0.000 2.511 64 A HA 0.521 4.893 4.320 0.087 0.000 0.242 64 A C 1.019 178.787 177.584 0.306 0.000 1.069 64 A CA 1.038 53.212 52.037 0.229 0.000 0.763 64 A CB 0.286 19.406 19.000 0.200 0.000 1.001 64 A HN 0.173 nan 8.150 nan 0.000 0.498 65 D N 0.516 121.063 120.400 0.245 0.000 2.392 65 D HA 0.216 4.908 4.640 0.087 0.000 0.206 65 D C 0.211 176.719 176.300 0.347 0.000 1.046 65 D CA 0.813 54.953 54.000 0.232 0.000 0.865 65 D CB 0.470 41.346 40.800 0.126 0.000 0.969 65 D HN 0.578 nan 8.370 nan 0.000 0.509 66 I N 0.520 121.276 120.570 0.310 0.000 2.842 66 I HA 0.295 4.517 4.170 0.087 0.000 0.297 66 I C -1.762 174.311 176.117 -0.074 0.000 1.380 66 I CA -0.975 60.464 61.300 0.232 0.000 1.018 66 I CB 2.259 40.307 38.000 0.080 0.000 1.311 66 I HN -0.222 nan 8.210 nan 0.000 0.439 67 I N 4.161 124.560 120.570 -0.286 0.000 2.957 67 I HA 0.582 4.804 4.170 0.087 0.000 0.310 67 I C -1.760 174.159 176.117 -0.331 0.000 1.063 67 I CA -0.957 60.061 61.300 -0.470 0.000 1.033 67 I CB 2.093 39.587 38.000 -0.844 0.000 1.230 67 I HN 0.634 nan 8.210 nan 0.000 0.447 68 L N 2.942 123.987 121.223 -0.297 0.000 2.309 68 L HA 0.814 5.206 4.340 0.087 0.000 0.282 68 L C 0.011 176.781 176.870 -0.167 0.000 1.036 68 L CA -0.143 54.573 54.840 -0.206 0.000 0.806 68 L CB 1.302 43.258 42.059 -0.172 0.000 1.220 68 L HN 0.915 nan 8.230 nan 0.000 0.429 69 G N 2.895 111.627 108.800 -0.113 0.000 2.415 69 G HA2 0.350 4.362 3.960 0.087 0.000 0.327 69 G HA3 0.350 4.362 3.960 0.087 0.000 0.327 69 G C -1.171 173.736 174.900 0.011 0.000 1.182 69 G CA -0.700 44.364 45.100 -0.060 0.000 0.924 69 G HN 0.769 nan 8.290 nan 0.000 0.470 70 N N 1.335 120.077 118.700 0.069 0.000 2.422 70 N HA 0.247 5.039 4.740 0.087 0.000 0.264 70 N C 1.208 176.815 175.510 0.161 0.000 1.063 70 N CA -0.397 52.747 53.050 0.156 0.000 0.959 70 N CB 1.652 40.326 38.487 0.310 0.000 1.087 70 N HN 0.387 nan 8.380 nan 0.000 0.483 71 T N 0.759 115.395 114.554 0.137 0.000 2.777 71 T HA -0.197 4.205 4.350 0.087 0.000 0.266 71 T C 1.503 176.271 174.700 0.114 0.000 1.040 71 T CA 1.080 63.248 62.100 0.112 0.000 1.141 71 T CB -0.378 68.558 68.868 0.113 0.000 0.868 71 T HN 0.559 nan 8.240 nan 0.000 0.444 72 Y N 1.640 121.926 120.300 -0.022 0.000 2.128 72 Y HA -0.258 4.344 4.550 0.086 0.000 0.284 72 Y C 2.531 178.354 175.900 -0.129 0.000 1.154 72 Y CA 1.656 59.672 58.100 -0.139 0.000 1.149 72 Y CB -0.374 37.900 38.460 -0.310 0.000 0.976 72 Y HN 0.387 nan 8.280 nan 0.000 0.505 73 H N -0.433 118.717 119.070 0.133 0.000 2.395 73 H HA -0.064 4.545 4.556 0.089 0.000 0.299 73 H C 2.362 177.679 175.328 -0.019 0.000 1.070 73 H CA 1.717 57.786 56.048 0.036 0.000 1.356 73 H CB -0.310 29.526 29.762 0.124 0.000 1.401 73 H HN 0.389 nan 8.280 nan 0.000 0.524 74 L N 1.016 122.310 121.223 0.119 0.000 2.141 74 L HA -0.148 4.245 4.340 0.087 0.000 0.209 74 L C 2.782 179.647 176.870 -0.008 0.000 1.094 74 L CA 0.880 55.751 54.840 0.053 0.000 0.763 74 L CB -0.340 41.747 42.059 0.047 0.000 0.908 74 L HN 0.283 nan 8.230 nan 0.000 0.437 75 M N -1.713 117.868 119.600 -0.031 0.000 2.349 75 M HA -0.088 4.445 4.480 0.087 0.000 0.266 75 M C 1.854 178.116 176.300 -0.064 0.000 1.076 75 M CA 1.666 56.940 55.300 -0.043 0.000 1.126 75 M CB -0.233 32.354 32.600 -0.023 0.000 1.392 75 M HN 0.136 nan 8.290 nan 0.000 0.440 76 L N 0.115 121.276 121.223 -0.103 0.000 2.084 76 L HA 0.171 4.563 4.340 0.087 0.000 0.202 76 L C 1.511 178.359 176.870 -0.037 0.000 1.074 76 L CA 0.645 55.429 54.840 -0.093 0.000 0.757 76 L CB -0.028 41.934 42.059 -0.161 0.000 0.918 76 L HN 0.338 nan 8.230 nan 0.000 0.444 77 R N 0.189 120.687 120.500 -0.003 0.000 2.533 77 R HA 0.236 4.628 4.340 0.087 0.000 0.288 77 R C -2.295 174.032 176.300 0.045 0.000 1.039 77 R CA -1.312 54.802 56.100 0.023 0.000 0.909 77 R CB 2.135 32.460 30.300 0.042 0.000 1.195 77 R HN -0.241 nan 8.270 nan 0.000 0.438 78 P HA 0.175 nan 4.420 nan 0.000 0.245 78 P C -0.121 177.146 177.300 -0.055 0.000 1.206 78 P CA 0.551 63.650 63.100 -0.001 0.000 0.781 78 P CB 0.636 32.335 31.700 -0.002 0.000 0.994 79 G N -0.384 108.374 108.800 -0.069 0.000 2.742 79 G HA2 0.108 4.120 3.960 0.087 0.000 0.686 79 G HA3 0.108 4.120 3.960 0.087 0.000 0.686 79 G C 0.594 175.433 174.900 -0.102 0.000 1.220 79 G CA -0.394 44.661 45.100 -0.075 0.000 0.783 79 G HN 0.144 nan 8.290 nan 0.000 0.646 80 A N 0.797 123.570 122.820 -0.079 0.000 1.897 80 A HA 0.174 4.546 4.320 0.087 0.000 0.215 80 A C 2.058 179.584 177.584 -0.097 0.000 1.181 80 A CA 2.370 54.356 52.037 -0.084 0.000 0.620 80 A CB -0.383 18.587 19.000 -0.050 0.000 0.821 80 A HN 0.868 nan 8.150 nan 0.000 0.443 81 E N -0.424 119.730 120.200 -0.078 0.000 2.077 81 E HA -0.183 4.220 4.350 0.087 0.000 0.193 81 E C 2.162 178.705 176.600 -0.095 0.000 0.989 81 E CA 1.462 57.819 56.400 -0.072 0.000 0.800 81 E CB -0.231 29.436 29.700 -0.054 0.000 0.746 81 E HN 0.634 nan 8.360 nan 0.000 0.452 82 R N 0.496 120.929 120.500 -0.112 0.000 2.073 82 R HA -0.113 4.279 4.340 0.087 0.000 0.234 82 R C 2.207 178.376 176.300 -0.219 0.000 1.134 82 R CA 1.451 57.468 56.100 -0.138 0.000 0.952 82 R CB -0.361 29.860 30.300 -0.131 0.000 0.850 82 R HN 0.174 nan 8.270 nan 0.000 0.433 83 I N 0.934 121.323 120.570 -0.301 0.000 2.226 83 I HA -0.258 3.964 4.170 0.087 0.000 0.245 83 I C 2.558 178.536 176.117 -0.232 0.000 1.100 83 I CA 1.301 62.348 61.300 -0.422 0.000 1.374 83 I CB -0.341 37.403 38.000 -0.426 0.000 1.057 83 I HN 0.372 nan 8.210 nan 0.000 0.413 84 A N 0.603 123.327 122.820 -0.159 0.000 1.902 84 A HA -0.239 4.133 4.320 0.087 0.000 0.217 84 A C 2.302 179.835 177.584 -0.085 0.000 1.181 84 A CA 1.650 53.619 52.037 -0.113 0.000 0.623 84 A CB -0.465 18.472 19.000 -0.105 0.000 0.818 84 A HN 0.299 nan 8.150 nan 0.000 0.443 85 K N -1.018 119.332 120.400 -0.083 0.000 2.152 85 K HA -0.082 4.290 4.320 0.087 0.000 0.206 85 K C 1.233 177.808 176.600 -0.042 0.000 1.048 85 K CA 1.032 57.285 56.287 -0.055 0.000 0.933 85 K CB -0.201 32.268 32.500 -0.052 0.000 0.721 85 K HN 0.292 nan 8.250 nan 0.000 0.447 86 L N -0.749 120.436 121.223 -0.064 0.000 2.599 86 L HA 0.082 4.474 4.340 0.087 0.000 0.230 86 L C 1.261 178.146 176.870 0.025 0.000 1.141 86 L CA 1.274 56.105 54.840 -0.015 0.000 0.877 86 L CB 0.092 42.126 42.059 -0.041 0.000 1.009 86 L HN 0.459 nan 8.230 nan 0.000 0.447 87 G N -2.182 106.617 108.800 -0.001 0.000 2.205 87 G HA2 0.142 4.154 3.960 0.087 0.000 0.180 87 G HA3 0.142 4.154 3.960 0.087 0.000 0.180 87 G C 0.672 175.593 174.900 0.035 0.000 1.004 87 G CA -0.243 44.872 45.100 0.025 0.000 0.670 87 G HN 0.843 nan 8.290 nan 0.000 0.496 88 G N -1.482 107.321 108.800 0.005 0.000 2.663 88 G HA2 0.184 4.197 3.960 0.087 0.000 0.686 88 G HA3 0.184 4.197 3.960 0.087 0.000 0.686 88 G C 0.462 175.414 174.900 0.088 0.000 1.288 88 G CA -0.032 45.081 45.100 0.022 0.000 0.836 88 G HN 1.506 nan 8.290 nan 0.000 0.584 89 L N 0.248 121.514 121.223 0.072 0.000 2.093 89 L HA 0.108 4.500 4.340 0.087 0.000 0.208 89 L C 2.492 179.445 176.870 0.138 0.000 1.085 89 L CA 3.009 57.905 54.840 0.093 0.000 0.755 89 L CB -0.945 41.099 42.059 -0.024 0.000 0.904 89 L HN 0.750 nan 8.230 nan 0.000 0.435 90 H N -1.647 117.516 119.070 0.156 0.000 2.319 90 H HA -0.144 4.463 4.556 0.085 0.000 0.299 90 H C 2.543 177.963 175.328 0.153 0.000 1.092 90 H CA 2.033 58.186 56.048 0.176 0.000 1.302 90 H CB -0.370 29.466 29.762 0.124 0.000 1.373 90 H HN 0.423 nan 8.280 nan 0.000 0.497 91 S N -0.345 115.514 115.700 0.264 0.000 2.368 91 S HA -0.191 4.332 4.470 0.087 0.000 0.224 91 S C 2.051 176.774 174.600 0.205 0.000 1.029 91 S CA 1.046 59.358 58.200 0.186 0.000 0.988 91 S CB -0.509 62.777 63.200 0.143 0.000 0.838 91 S HN 0.364 nan 8.310 nan 0.000 0.462 92 F N 3.108 123.094 119.950 0.060 0.000 2.065 92 F HA -0.105 4.479 4.527 0.095 0.000 0.298 92 F C 2.192 178.019 175.800 0.044 0.000 1.112 92 F CA 2.283 60.307 58.000 0.039 0.000 1.212 92 F CB -0.521 38.493 39.000 0.024 0.000 0.975 92 F HN 0.424 nan 8.300 nan 0.000 0.476 93 M N -1.495 118.146 119.600 0.067 0.000 2.502 93 M HA 0.392 4.924 4.480 0.087 0.000 0.243 93 M C 1.295 177.624 176.300 0.049 0.000 1.130 93 M CA 1.012 56.288 55.300 -0.040 0.000 1.055 93 M CB 0.109 32.724 32.600 0.026 0.000 1.457 93 M HN 0.212 nan 8.290 nan 0.000 0.488 94 G N 1.599 110.465 108.800 0.111 0.000 2.182 94 G HA2 -0.244 3.768 3.960 0.087 0.000 0.248 94 G HA3 -0.244 3.768 3.960 0.087 0.000 0.248 94 G C -0.770 174.256 174.900 0.210 0.000 1.042 94 G CA 0.215 45.388 45.100 0.121 0.000 0.775 94 G HN 0.762 nan 8.290 nan 0.000 0.501 95 W N 1.754 123.088 121.300 0.057 0.000 2.362 95 W HA 0.514 5.216 4.660 0.070 0.000 0.316 95 W C 0.087 176.715 176.519 0.181 0.000 1.024 95 W CA -0.157 57.234 57.345 0.077 0.000 1.270 95 W CB 1.286 30.766 29.460 0.033 0.000 1.273 95 W HN 0.276 nan 8.180 nan 0.000 0.424 96 D N 3.601 123.826 120.400 -0.291 0.000 2.369 96 D HA 0.094 4.786 4.640 0.087 0.000 0.211 96 D C 0.375 176.506 176.300 -0.282 0.000 1.077 96 D CA 0.090 53.988 54.000 -0.169 0.000 0.842 96 D CB 0.347 41.049 40.800 -0.163 0.000 0.947 96 D HN 0.209 nan 8.370 nan 0.000 0.509 97 R N 0.171 120.309 120.500 -0.604 0.000 2.606 97 R HA 0.493 4.885 4.340 0.087 0.000 0.249 97 R C -2.441 174.019 176.300 0.268 0.000 1.127 97 R CA -2.015 53.904 56.100 -0.301 0.000 1.133 97 R CB 0.190 30.142 30.300 -0.579 0.000 1.243 97 R HN -0.047 nan 8.270 nan 0.000 0.558 98 P HA -0.005 nan 4.420 nan 0.000 0.267 98 P C -0.820 176.767 177.300 0.479 0.000 1.200 98 P CA 0.784 64.106 63.100 0.370 0.000 0.772 98 P CB 0.427 32.248 31.700 0.202 0.000 0.855 99 I N 2.843 123.616 120.570 0.337 0.000 2.466 99 I HA 0.346 4.568 4.170 0.087 0.000 0.289 99 I C -0.210 175.905 176.117 -0.003 0.000 1.026 99 I CA -0.905 60.440 61.300 0.075 0.000 1.078 99 I CB 1.775 39.716 38.000 -0.098 0.000 1.249 99 I HN 0.172 nan 8.210 nan 0.000 0.429 100 L N 6.667 127.828 121.223 -0.103 0.000 2.289 100 L HA 0.562 4.955 4.340 0.087 0.000 0.285 100 L C 0.032 176.837 176.870 -0.109 0.000 1.049 100 L CA -0.027 54.718 54.840 -0.158 0.000 0.804 100 L CB 1.350 43.233 42.059 -0.294 0.000 1.195 100 L HN 0.716 nan 8.230 nan 0.000 0.428 101 T N -0.175 114.342 114.554 -0.062 0.000 2.855 101 T HA 0.490 4.892 4.350 0.087 0.000 0.281 101 T C -0.499 174.212 174.700 0.018 0.000 1.007 101 T CA -1.012 61.080 62.100 -0.014 0.000 1.009 101 T CB 1.479 70.356 68.868 0.016 0.000 0.983 101 T HN 0.604 nan 8.240 nan 0.000 0.455 102 D N 1.203 121.631 120.400 0.047 0.000 2.411 102 D HA 0.228 4.920 4.640 0.087 0.000 0.251 102 D C 1.298 177.661 176.300 0.104 0.000 1.201 102 D CA -0.547 53.498 54.000 0.075 0.000 0.996 102 D CB 0.669 41.513 40.800 0.074 0.000 1.101 102 D HN 0.530 nan 8.370 nan 0.000 0.504 103 S N -1.876 113.901 115.700 0.128 0.000 2.501 103 S HA 0.299 4.821 4.470 0.087 0.000 0.220 103 S C 1.708 176.473 174.600 0.273 0.000 0.997 103 S CA 0.448 58.776 58.200 0.213 0.000 0.919 103 S CB -0.244 63.121 63.200 0.275 0.000 0.778 103 S HN 1.242 nan 8.310 nan 0.000 0.523 104 G N 0.304 109.225 108.800 0.202 0.000 2.218 104 G HA2 -0.174 3.839 3.960 0.087 0.000 0.216 104 G HA3 -0.174 3.839 3.960 0.087 0.000 0.216 104 G C 1.008 175.994 174.900 0.143 0.000 0.994 104 G CA 0.081 45.305 45.100 0.206 0.000 0.637 104 G HN 0.900 nan 8.290 nan 0.000 0.505 105 G N -0.081 108.766 108.800 0.078 0.000 2.402 105 G HA2 -0.004 4.008 3.960 0.087 0.000 0.216 105 G HA3 -0.004 4.008 3.960 0.087 0.000 0.216 105 G C 1.375 176.214 174.900 -0.101 0.000 1.162 105 G CA 1.841 46.828 45.100 -0.188 0.000 0.777 105 G HN 0.677 nan 8.290 nan 0.000 0.539 106 Y N 1.195 121.404 120.300 -0.152 0.000 2.153 106 Y HA -0.063 4.539 4.550 0.087 0.000 0.289 106 Y C 3.071 178.836 175.900 -0.225 0.000 1.127 106 Y CA 2.094 60.103 58.100 -0.151 0.000 1.131 106 Y CB -0.203 38.191 38.460 -0.110 0.000 0.995 106 Y HN 0.224 nan 8.280 nan 0.000 0.505 107 Q N -0.372 119.242 119.800 -0.309 0.000 2.167 107 Q HA -0.125 4.268 4.340 0.087 0.000 0.202 107 Q C 2.388 177.794 176.000 -0.989 0.000 0.970 107 Q CA 1.478 56.855 55.803 -0.710 0.000 0.855 107 Q CB -0.641 27.600 28.738 -0.828 0.000 0.911 107 Q HN 0.464 nan 8.270 nan 0.000 0.438 108 V N -0.307 119.152 119.914 -0.758 0.000 2.594 108 V HA -0.225 3.948 4.120 0.087 0.000 0.253 108 V C 1.432 177.297 176.094 -0.382 0.000 1.069 108 V CA 1.418 63.349 62.300 -0.614 0.000 1.082 108 V CB -0.077 31.492 31.823 -0.424 0.000 0.680 108 V HN 0.384 nan 8.190 nan 0.000 0.469 109 M N 0.013 119.401 119.600 -0.353 0.000 2.486 109 M HA 0.090 4.622 4.480 0.087 0.000 0.264 109 M C 2.298 178.410 176.300 -0.313 0.000 1.125 109 M CA 1.683 56.830 55.300 -0.256 0.000 1.144 109 M CB -0.635 31.839 32.600 -0.210 0.000 1.353 109 M HN 0.661 nan 8.290 nan 0.000 0.466 110 S N -0.648 114.759 115.700 -0.488 0.000 2.483 110 S HA 0.271 4.793 4.470 0.087 0.000 0.221 110 S C 0.831 175.269 174.600 -0.269 0.000 1.030 110 S CA -0.218 57.742 58.200 -0.401 0.000 0.925 110 S CB -0.085 62.760 63.200 -0.591 0.000 0.795 110 S HN 0.318 nan 8.310 nan 0.000 0.511 116 K N 1.353 121.829 120.400 0.127 0.000 2.559 116 K HA 0.687 5.059 4.320 0.087 0.000 0.249 116 K C -0.365 176.317 176.600 0.137 0.000 0.958 116 K CA -0.841 55.510 56.287 0.107 0.000 0.901 116 K CB 1.210 33.762 32.500 0.086 0.000 1.124 116 K HN 0.784 nan 8.250 nan 0.000 0.437 117 Q N 1.177 121.056 119.800 0.133 0.000 2.261 117 Q HA 0.624 5.016 4.340 0.087 0.000 0.252 117 Q C -0.010 176.090 176.000 0.166 0.000 0.915 117 Q CA -0.528 55.380 55.803 0.175 0.000 0.915 117 Q CB 1.538 30.366 28.738 0.149 0.000 1.204 117 Q HN 0.898 nan 8.270 nan 0.000 0.421 118 S N -0.081 115.758 115.700 0.232 0.000 2.656 118 S HA 0.189 4.711 4.470 0.087 0.000 0.273 118 S C 0.331 175.132 174.600 0.334 0.000 1.168 118 S CA -0.870 57.456 58.200 0.209 0.000 0.817 118 S CB 1.276 64.570 63.200 0.157 0.000 1.146 118 S HN 0.641 nan 8.310 nan 0.000 0.475 119 E N 0.561 120.919 120.200 0.263 0.000 2.204 119 E HA -0.099 4.303 4.350 0.087 0.000 0.195 119 E C 1.549 178.438 176.600 0.481 0.000 0.990 119 E CA 1.682 58.293 56.400 0.352 0.000 0.821 119 E CB -0.143 29.677 29.700 0.200 0.000 0.750 119 E HN 0.648 nan 8.360 nan 0.000 0.477 120 E N -0.582 119.788 120.200 0.282 0.000 2.152 120 E HA 0.092 4.495 4.350 0.087 0.000 0.192 120 E C 0.731 177.344 176.600 0.022 0.000 0.983 120 E CA 1.137 57.626 56.400 0.148 0.000 0.818 120 E CB 0.073 29.819 29.700 0.077 0.000 0.758 120 E HN 0.284 nan 8.360 nan 0.000 0.467 121 G N -1.747 107.122 108.800 0.115 0.000 2.441 121 G HA2 0.151 4.163 3.960 0.087 0.000 0.222 121 G HA3 0.151 4.163 3.960 0.087 0.000 0.222 121 G C -1.624 173.391 174.900 0.191 0.000 1.254 121 G CA -0.320 44.756 45.100 -0.040 0.000 0.959 121 G HN 0.334 nan 8.290 nan 0.000 0.474 122 V N 0.611 120.626 119.914 0.169 0.000 2.588 122 V HA 0.770 4.943 4.120 0.087 0.000 0.304 122 V C -0.236 176.019 176.094 0.268 0.000 1.042 122 V CA 0.021 62.469 62.300 0.245 0.000 0.877 122 V CB 1.768 33.766 31.823 0.292 0.000 0.996 122 V HN 1.070 nan 8.190 nan 0.000 0.425 123 T N 8.020 122.714 114.554 0.234 0.000 2.837 123 T HA 0.775 5.177 4.350 0.087 0.000 0.285 123 T C -0.726 174.151 174.700 0.296 0.000 0.984 123 T CA -0.000 62.213 62.100 0.189 0.000 1.049 123 T CB 0.821 69.737 68.868 0.079 0.000 0.947 123 T HN 0.792 nan 8.240 nan 0.000 0.472 124 F N -1.595 118.381 119.950 0.043 0.000 2.741 124 F HA 0.845 5.424 4.527 0.087 0.000 0.313 124 F C -0.628 175.196 175.800 0.040 0.000 1.153 124 F CA -1.530 56.504 58.000 0.056 0.000 0.931 124 F CB 0.432 39.491 39.000 0.099 0.000 1.335 124 F HN 0.655 nan 8.300 nan 0.000 0.460 135 L N 4.253 125.543 121.223 0.112 0.000 2.362 135 L HA 0.982 5.375 4.340 0.087 0.000 0.275 135 L C -0.849 175.717 176.870 -0.507 0.000 0.998 135 L CA 0.425 55.199 54.840 -0.110 0.000 0.820 135 L CB 1.873 43.956 42.059 0.041 0.000 1.270 135 L HN 0.957 nan 8.230 nan 0.000 0.415 136 S N 3.588 118.814 115.700 -0.790 0.000 2.685 136 S HA 0.707 5.230 4.470 0.087 0.000 0.282 136 S C -2.522 171.385 174.600 -1.155 0.000 1.159 136 S CA -1.181 56.426 58.200 -0.988 0.000 0.833 136 S CB 1.576 64.492 63.200 -0.474 0.000 1.151 136 S HN 0.351 nan 8.310 nan 0.000 0.485 137 P HA -0.090 nan 4.420 nan 0.000 0.215 137 P C 0.931 178.091 177.300 -0.232 0.000 1.157 137 P CA 1.584 64.466 63.100 -0.362 0.000 0.874 137 P CB -0.065 31.556 31.700 -0.131 0.000 0.790 138 E N -1.006 119.071 120.200 -0.205 0.000 2.106 138 E HA -0.135 4.267 4.350 0.087 0.000 0.192 138 E C 2.214 178.741 176.600 -0.123 0.000 0.984 138 E CA 0.887 57.219 56.400 -0.113 0.000 0.806 138 E CB -0.568 29.078 29.700 -0.090 0.000 0.750 138 E HN 0.117 nan 8.360 nan 0.000 0.458 139 R N 0.120 120.505 120.500 -0.191 0.000 2.075 139 R HA -0.086 4.306 4.340 0.087 0.000 0.232 139 R C 2.444 178.662 176.300 -0.135 0.000 1.126 139 R CA 1.438 57.444 56.100 -0.156 0.000 0.963 139 R CB -0.314 29.877 30.300 -0.182 0.000 0.858 139 R HN 0.179 nan 8.270 nan 0.000 0.435 140 S N 0.489 116.052 115.700 -0.229 0.000 2.359 140 S HA -0.107 4.415 4.470 0.087 0.000 0.224 140 S C 1.977 176.582 174.600 0.009 0.000 1.035 140 S CA 1.095 59.228 58.200 -0.112 0.000 1.018 140 S CB -0.128 62.993 63.200 -0.131 0.000 0.876 140 S HN 0.227 nan 8.310 nan 0.000 0.448 141 I N 1.962 122.545 120.570 0.022 0.000 2.286 141 I HA -0.084 4.138 4.170 0.087 0.000 0.248 141 I C 2.561 178.733 176.117 0.092 0.000 1.115 141 I CA 1.405 62.766 61.300 0.103 0.000 1.392 141 I CB -1.554 36.525 38.000 0.132 0.000 1.065 141 I HN 0.556 nan 8.210 nan 0.000 0.418 142 E N 1.133 121.357 120.200 0.040 0.000 2.077 142 E HA -0.208 4.195 4.350 0.087 0.000 0.193 142 E C 2.412 179.062 176.600 0.083 0.000 0.989 142 E CA 1.136 57.571 56.400 0.058 0.000 0.800 142 E CB 0.004 29.710 29.700 0.011 0.000 0.746 142 E HN 0.430 nan 8.360 nan 0.000 0.452 143 I N 0.937 121.531 120.570 0.040 0.000 2.226 143 I HA -0.301 3.922 4.170 0.087 0.000 0.245 143 I C 2.580 178.724 176.117 0.045 0.000 1.100 143 I CA 1.269 62.585 61.300 0.028 0.000 1.374 143 I CB -0.198 37.810 38.000 0.013 0.000 1.057 143 I HN 0.182 nan 8.210 nan 0.000 0.413 144 Q N -0.568 119.278 119.800 0.077 0.000 2.124 144 Q HA -0.281 4.112 4.340 0.087 0.000 0.202 144 Q C 2.116 178.179 176.000 0.106 0.000 0.977 144 Q CA 1.749 57.606 55.803 0.090 0.000 0.850 144 Q CB -0.366 28.444 28.738 0.120 0.000 0.901 144 Q HN 0.561 nan 8.270 nan 0.000 0.429 145 H N 0.983 120.071 119.070 0.030 0.000 2.321 145 H HA -0.088 4.521 4.556 0.088 0.000 0.300 145 H C 1.812 177.141 175.328 0.002 0.000 1.087 145 H CA 1.563 57.614 56.048 0.006 0.000 1.319 145 H CB -0.216 29.529 29.762 -0.028 0.000 1.379 145 H HN 0.116 nan 8.280 nan 0.000 0.501 146 L N -0.195 120.957 121.223 -0.117 0.000 2.042 146 L HA -0.185 4.207 4.340 0.087 0.000 0.210 146 L C 2.495 179.277 176.870 -0.147 0.000 1.076 146 L CA 1.120 55.858 54.840 -0.169 0.000 0.749 146 L CB -0.395 41.628 42.059 -0.061 0.000 0.893 146 L HN 0.337 nan 8.230 nan 0.000 0.432 147 L N -0.418 120.757 121.223 -0.081 0.000 2.201 147 L HA -0.054 4.339 4.340 0.087 0.000 0.212 147 L C 1.479 178.335 176.870 -0.024 0.000 1.105 147 L CA 0.822 55.630 54.840 -0.053 0.000 0.775 147 L CB -0.788 41.257 42.059 -0.023 0.000 0.913 147 L HN 0.546 nan 8.230 nan 0.000 0.440 148 G N 0.101 108.878 108.800 -0.040 0.000 2.171 148 G HA2 -0.248 3.764 3.960 0.087 0.000 0.238 148 G HA3 -0.248 3.764 3.960 0.087 0.000 0.238 148 G C 0.177 175.178 174.900 0.168 0.000 1.039 148 G CA 0.200 45.323 45.100 0.037 0.000 0.759 148 G HN 0.312 nan 8.290 nan 0.000 0.501 149 S N -0.004 115.766 115.700 0.116 0.000 2.572 149 S HA 0.309 4.831 4.470 0.087 0.000 0.279 149 S C 1.064 175.772 174.600 0.179 0.000 1.341 149 S CA 0.034 58.316 58.200 0.137 0.000 1.043 149 S CB 1.278 64.523 63.200 0.075 0.000 0.887 149 S HN 0.332 nan 8.310 nan 0.000 0.516 150 D N 0.680 121.192 120.400 0.186 0.000 2.216 150 D HA 0.116 4.809 4.640 0.087 0.000 0.208 150 D C 0.248 176.611 176.300 0.105 0.000 0.960 150 D CA 1.025 55.123 54.000 0.164 0.000 0.861 150 D CB 0.273 41.181 40.800 0.180 0.000 0.985 150 D HN 0.406 nan 8.370 nan 0.000 0.493 151 I N 2.065 122.636 120.570 0.002 0.000 2.382 151 I HA 0.156 4.379 4.170 0.087 0.000 0.286 151 I C -0.588 175.452 176.117 -0.127 0.000 1.002 151 I CA -0.620 60.582 61.300 -0.164 0.000 1.135 151 I CB 2.483 40.211 38.000 -0.455 0.000 1.288 151 I HN -0.357 nan 8.210 nan 0.000 0.448 152 V N 6.767 126.651 119.914 -0.049 0.000 2.383 152 V HA 0.341 4.513 4.120 0.087 0.000 0.275 152 V C 0.431 176.512 176.094 -0.021 0.000 1.036 152 V CA -0.598 61.726 62.300 0.040 0.000 0.889 152 V CB 1.377 33.334 31.823 0.224 0.000 0.985 152 V HN 0.577 nan 8.190 nan 0.000 0.459 153 M N 3.922 123.530 119.600 0.013 0.000 2.185 153 M HA 0.427 4.959 4.480 0.087 0.000 0.357 153 M C 0.519 176.863 176.300 0.075 0.000 1.260 153 M CA -0.374 54.950 55.300 0.040 0.000 1.124 153 M CB 0.705 33.341 32.600 0.060 0.000 1.600 153 M HN 0.728 nan 8.290 nan 0.000 0.467 154 A N 3.673 126.515 122.820 0.037 0.000 2.561 154 A HA 0.098 4.470 4.320 0.087 0.000 0.234 154 A C -0.305 177.371 177.584 0.153 0.000 1.055 154 A CA -0.130 51.962 52.037 0.092 0.000 0.756 154 A CB -0.193 18.800 19.000 -0.011 0.000 0.986 154 A HN 0.744 nan 8.150 nan 0.000 0.505 155 F N 3.238 123.229 119.950 0.069 0.000 2.472 155 F HA 0.356 4.935 4.527 0.086 0.000 0.364 155 F C 0.486 176.422 175.800 0.227 0.000 1.090 155 F CA 0.270 58.313 58.000 0.071 0.000 1.188 155 F CB 0.392 39.358 39.000 -0.056 0.000 1.105 155 F HN 0.797 nan 8.300 nan 0.000 0.536 156 D N 3.780 124.018 120.400 -0.270 0.000 2.758 156 D HA 0.244 4.936 4.640 0.087 0.000 0.279 156 D C -1.544 174.687 176.300 -0.115 0.000 1.111 156 D CA -0.748 53.239 54.000 -0.022 0.000 1.109 156 D CB 1.164 41.946 40.800 -0.030 0.000 1.428 156 D HN 0.560 nan 8.370 nan 0.000 0.586 157 E N -0.591 119.580 120.200 -0.049 0.000 2.191 157 E HA 0.383 4.785 4.350 0.087 0.000 0.263 157 E C -1.294 175.281 176.600 -0.041 0.000 0.881 157 E CA -0.863 55.501 56.400 -0.060 0.000 0.757 157 E CB 1.371 30.998 29.700 -0.121 0.000 1.147 157 E HN 0.497 nan 8.360 nan 0.000 0.414 158 C N 5.527 124.830 119.300 0.004 0.000 2.345 158 C HA 0.268 4.780 4.460 0.087 0.000 0.349 158 C C 0.317 175.337 174.990 0.049 0.000 1.130 158 C CA -0.231 58.821 59.018 0.056 0.000 1.574 158 C CB -1.545 26.321 27.740 0.211 0.000 2.108 158 C HN 0.700 nan 8.230 nan 0.000 0.516 159 T N 9.340 123.912 114.554 0.030 0.000 2.871 159 T HA 0.130 4.532 4.350 0.087 0.000 0.296 159 T C -2.058 172.685 174.700 0.072 0.000 0.998 159 T CA -0.017 62.106 62.100 0.039 0.000 1.162 159 T CB 0.241 69.137 68.868 0.046 0.000 0.947 159 T HN 0.600 nan 8.240 nan 0.000 0.536 160 P HA 0.135 nan 4.420 nan 0.000 0.268 160 P C -1.147 176.227 177.300 0.124 0.000 1.208 160 P CA -0.341 62.807 63.100 0.080 0.000 0.777 160 P CB 0.315 32.035 31.700 0.033 0.000 0.875 161 Y N 3.164 123.472 120.300 0.014 0.000 2.364 161 Y HA 0.485 5.087 4.550 0.087 0.000 0.340 161 Y C -2.185 173.719 175.900 0.006 0.000 0.975 161 Y CA -2.468 55.633 58.100 0.002 0.000 1.089 161 Y CB 0.866 39.317 38.460 -0.014 0.000 1.192 161 Y HN 0.345 nan 8.280 nan 0.000 0.454 162 P HA 0.585 nan 4.420 nan 0.000 0.276 162 P C -1.701 175.484 177.300 -0.191 0.000 1.252 162 P CA -0.488 62.154 63.100 -0.763 0.000 0.802 162 P CB 1.508 32.796 31.700 -0.687 0.000 1.035 163 A N 0.484 123.292 122.820 -0.021 0.000 2.486 163 A HA 0.608 4.980 4.320 0.087 0.000 0.300 163 A C 0.105 177.815 177.584 0.210 0.000 1.048 163 A CA -0.548 51.545 52.037 0.094 0.000 0.696 163 A CB 0.946 20.030 19.000 0.141 0.000 1.278 163 A HN 0.653 nan 8.150 nan 0.000 0.405 164 T N 0.413 115.032 114.554 0.108 0.000 2.898 164 T HA 0.381 4.783 4.350 0.087 0.000 0.301 164 T C -1.818 172.875 174.700 -0.013 0.000 1.049 164 T CA -0.931 61.205 62.100 0.060 0.000 1.095 164 T CB 0.545 69.409 68.868 -0.008 0.000 0.976 164 T HN 0.275 nan 8.240 nan 0.000 0.539 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 1.943 179.100 177.300 -0.239 0.000 1.150 165 P CA 1.501 64.253 63.100 -0.579 0.000 0.843 165 P CB -0.159 31.089 31.700 -0.753 0.000 0.787 166 S N -0.900 114.709 115.700 -0.151 0.000 2.356 166 S HA -0.205 4.317 4.470 0.087 0.000 0.223 166 S C 2.318 176.884 174.600 -0.056 0.000 1.032 166 S CA 1.561 59.705 58.200 -0.093 0.000 1.005 166 S CB -1.595 61.562 63.200 -0.072 0.000 0.867 166 S HN 0.122 nan 8.310 nan 0.000 0.449 167 R N 1.547 122.027 120.500 -0.032 0.000 2.075 167 R HA 0.362 4.754 4.340 0.087 0.000 0.232 167 R C 2.688 178.994 176.300 0.010 0.000 1.126 167 R CA 1.784 57.878 56.100 -0.010 0.000 0.963 167 R CB -1.765 28.538 30.300 0.005 0.000 0.858 167 R HN 0.727 nan 8.270 nan 0.000 0.435 168 A N 0.724 123.576 122.820 0.054 0.000 1.930 168 A HA 0.269 4.641 4.320 0.087 0.000 0.217 168 A C 2.793 180.406 177.584 0.048 0.000 1.175 168 A CA 1.794 53.894 52.037 0.106 0.000 0.627 168 A CB -0.737 18.439 19.000 0.294 0.000 0.815 168 A HN 0.906 nan 8.150 nan 0.000 0.443 169 A N -0.539 122.282 122.820 0.002 0.000 1.873 169 A HA -0.048 4.324 4.320 0.087 0.000 0.215 169 A C 2.440 180.001 177.584 -0.038 0.000 1.186 169 A CA 1.977 54.002 52.037 -0.022 0.000 0.616 169 A CB -0.895 18.075 19.000 -0.052 0.000 0.823 169 A HN 0.438 nan 8.150 nan 0.000 0.442 170 S N -0.358 115.314 115.700 -0.046 0.000 2.370 170 S HA -0.157 4.365 4.470 0.087 0.000 0.226 170 S C 2.333 176.876 174.600 -0.096 0.000 1.033 170 S CA 1.526 59.688 58.200 -0.065 0.000 1.011 170 S CB -0.369 62.797 63.200 -0.056 0.000 0.852 170 S HN 0.698 nan 8.310 nan 0.000 0.457 171 S N 1.222 116.874 115.700 -0.081 0.000 2.355 171 S HA -0.069 4.454 4.470 0.087 0.000 0.222 171 S C 1.997 176.514 174.600 -0.137 0.000 1.031 171 S CA 1.202 59.332 58.200 -0.117 0.000 0.993 171 S CB -0.399 62.764 63.200 -0.063 0.000 0.859 171 S HN 0.427 nan 8.310 nan 0.000 0.453 172 M N 1.362 120.919 119.600 -0.073 0.000 2.080 172 M HA -0.125 4.408 4.480 0.087 0.000 0.260 172 M C 1.789 178.038 176.300 -0.085 0.000 1.068 172 M CA 1.947 57.212 55.300 -0.058 0.000 1.109 172 M CB -1.121 31.475 32.600 -0.007 0.000 1.342 172 M HN 0.418 nan 8.290 nan 0.000 0.405 173 E N -0.318 119.830 120.200 -0.087 0.000 2.077 173 E HA -0.247 4.155 4.350 0.087 0.000 0.193 173 E C 2.142 178.653 176.600 -0.147 0.000 0.989 173 E CA 1.621 57.969 56.400 -0.086 0.000 0.800 173 E CB -0.318 29.340 29.700 -0.070 0.000 0.746 173 E HN 0.541 nan 8.360 nan 0.000 0.452 174 R N 0.713 121.061 120.500 -0.253 0.000 2.073 174 R HA -0.113 4.280 4.340 0.087 0.000 0.234 174 R C 2.271 178.218 176.300 -0.587 0.000 1.134 174 R CA 1.725 57.532 56.100 -0.489 0.000 0.952 174 R CB -0.148 29.748 30.300 -0.673 0.000 0.850 174 R HN -0.024 nan 8.270 nan 0.000 0.433 175 S N 0.345 115.804 115.700 -0.401 0.000 2.400 175 S HA -0.112 4.410 4.470 0.087 0.000 0.232 175 S C 1.791 176.386 174.600 -0.008 0.000 1.025 175 S CA 1.347 59.438 58.200 -0.181 0.000 0.993 175 S CB -0.056 63.082 63.200 -0.103 0.000 0.808 175 S HN 0.321 nan 8.310 nan 0.000 0.478 176 M N 0.816 120.398 119.600 -0.030 0.000 2.288 176 M HA 0.098 4.631 4.480 0.087 0.000 0.266 176 M C 1.979 178.344 176.300 0.107 0.000 1.072 176 M CA 1.058 56.391 55.300 0.056 0.000 1.132 176 M CB -1.082 31.543 32.600 0.042 0.000 1.386 176 M HN 0.240 nan 8.290 nan 0.000 0.432 177 R N -0.902 119.635 120.500 0.062 0.000 2.081 177 R HA -0.179 4.213 4.340 0.087 0.000 0.235 177 R C 2.041 178.528 176.300 0.312 0.000 1.131 177 R CA 1.330 57.512 56.100 0.137 0.000 0.960 177 R CB -0.253 30.095 30.300 0.079 0.000 0.856 177 R HN 0.371 nan 8.270 nan 0.000 0.436 178 W N 0.459 121.824 121.300 0.108 0.000 2.425 178 W HA 0.039 4.751 4.660 0.087 0.000 0.277 178 W C 2.301 178.918 176.519 0.163 0.000 1.231 178 W CA 0.510 57.946 57.345 0.151 0.000 1.248 178 W CB -0.763 28.804 29.460 0.178 0.000 1.117 178 W HN 0.177 nan 8.180 nan 0.000 0.568 179 A N 0.191 123.229 122.820 0.362 0.000 1.929 179 A HA -0.177 4.196 4.320 0.087 0.000 0.216 179 A C 2.040 179.851 177.584 0.377 0.000 1.176 179 A CA 2.065 54.300 52.037 0.330 0.000 0.628 179 A CB -0.553 18.600 19.000 0.256 0.000 0.816 179 A HN 0.092 nan 8.150 nan 0.000 0.444 180 K N 0.341 120.909 120.400 0.281 0.000 2.025 180 K HA -0.056 4.316 4.320 0.087 0.000 0.207 180 K C 2.037 178.739 176.600 0.170 0.000 1.049 180 K CA 1.619 58.023 56.287 0.194 0.000 0.933 180 K CB -0.391 32.197 32.500 0.147 0.000 0.714 180 K HN 0.431 nan 8.250 nan 0.000 0.438 181 R N -0.038 120.581 120.500 0.197 0.000 2.091 181 R HA -0.057 4.335 4.340 0.087 0.000 0.238 181 R C 2.408 178.795 176.300 0.146 0.000 1.136 181 R CA 1.704 57.897 56.100 0.154 0.000 0.959 181 R CB -0.370 30.027 30.300 0.162 0.000 0.856 181 R HN 0.163 nan 8.270 nan 0.000 0.437 182 S N 0.445 116.265 115.700 0.199 0.000 2.368 182 S HA -0.173 4.350 4.470 0.087 0.000 0.225 182 S C 1.800 176.522 174.600 0.203 0.000 1.030 182 S CA 1.432 59.754 58.200 0.203 0.000 0.999 182 S CB -0.212 63.138 63.200 0.250 0.000 0.844 182 S HN 0.235 nan 8.310 nan 0.000 0.459 183 R N 1.859 122.469 120.500 0.184 0.000 2.083 183 R HA -0.114 4.279 4.340 0.087 0.000 0.237 183 R C 1.419 177.778 176.300 0.098 0.000 1.137 183 R CA 2.010 58.146 56.100 0.059 0.000 0.951 183 R CB -0.683 29.551 30.300 -0.110 0.000 0.851 183 R HN 0.226 nan 8.270 nan 0.000 0.434 184 D N -0.147 120.305 120.400 0.086 0.000 2.149 184 D HA -0.031 4.661 4.640 0.087 0.000 0.201 184 D C 1.699 178.047 176.300 0.081 0.000 0.972 184 D CA 1.490 55.532 54.000 0.070 0.000 0.835 184 D CB -0.344 40.488 40.800 0.053 0.000 0.966 184 D HN 0.401 nan 8.370 nan 0.000 0.476 185 A N 0.431 123.309 122.820 0.097 0.000 1.902 185 A HA -0.156 4.216 4.320 0.087 0.000 0.217 185 A C 2.097 179.735 177.584 0.091 0.000 1.181 185 A CA 0.908 52.986 52.037 0.069 0.000 0.623 185 A CB -1.011 18.024 19.000 0.059 0.000 0.818 185 A HN 0.240 nan 8.150 nan 0.000 0.443 186 F N 1.249 121.198 119.950 -0.003 0.000 2.102 186 F HA -0.191 4.387 4.527 0.086 0.000 0.298 186 F C 1.604 177.384 175.800 -0.033 0.000 1.105 186 F CA 2.171 60.164 58.000 -0.011 0.000 1.239 186 F CB -0.108 38.907 39.000 0.025 0.000 0.991 186 F HN 0.230 nan 8.300 nan 0.000 0.474 187 D N -0.600 119.921 120.400 0.202 0.000 2.310 187 D HA -0.091 4.601 4.640 0.087 0.000 0.212 187 D C 2.238 178.521 176.300 -0.028 0.000 0.965 187 D CA 1.008 55.058 54.000 0.084 0.000 0.879 187 D CB -0.154 40.707 40.800 0.101 0.000 0.921 187 D HN 0.232 nan 8.370 nan 0.000 0.510 188 S N -0.249 115.428 115.700 -0.038 0.000 2.562 188 S HA 0.007 4.530 4.470 0.087 0.000 0.221 188 S C 1.071 175.605 174.600 -0.110 0.000 0.975 188 S CA -0.077 58.088 58.200 -0.058 0.000 0.918 188 S CB 0.490 63.667 63.200 -0.038 0.000 0.772 188 S HN 0.126 nan 8.310 nan 0.000 0.531 189 R N 1.387 121.776 120.500 -0.185 0.000 2.272 189 R HA 0.371 4.764 4.340 0.087 0.000 0.323 189 R C 1.235 177.381 176.300 -0.257 0.000 1.002 189 R CA -0.010 55.933 56.100 -0.262 0.000 0.900 189 R CB 0.167 30.216 30.300 -0.417 0.000 1.151 189 R HN 0.154 nan 8.270 nan 0.000 0.507 190 K N 2.732 123.034 120.400 -0.165 0.000 2.034 190 K HA -0.233 4.140 4.320 0.087 0.000 0.214 190 K C 1.516 178.043 176.600 -0.122 0.000 1.051 190 K CA 1.967 58.183 56.287 -0.118 0.000 0.931 190 K CB -0.628 31.830 32.500 -0.071 0.000 0.715 190 K HN 0.740 nan 8.250 nan 0.000 0.446 191 E N -0.281 119.852 120.200 -0.112 0.000 2.150 191 E HA -0.210 4.192 4.350 0.087 0.000 0.193 191 E C 2.371 178.926 176.600 -0.074 0.000 0.985 191 E CA 1.384 57.755 56.400 -0.049 0.000 0.814 191 E CB 0.058 29.781 29.700 0.039 0.000 0.752 191 E HN 0.742 nan 8.360 nan 0.000 0.466 192 Q N -0.070 119.602 119.800 -0.213 0.000 2.020 192 Q HA -0.104 4.289 4.340 0.087 0.000 0.198 192 Q C 2.070 177.769 176.000 -0.501 0.000 0.974 192 Q CA 1.392 57.003 55.803 -0.321 0.000 0.829 192 Q CB -0.146 28.264 28.738 -0.548 0.000 0.894 192 Q HN 0.243 nan 8.270 nan 0.000 0.433 193 A N 0.643 123.120 122.820 -0.571 0.000 2.024 193 A HA -0.222 4.150 4.320 0.087 0.000 0.220 193 A C 1.648 179.205 177.584 -0.044 0.000 1.164 193 A CA 1.751 53.592 52.037 -0.327 0.000 0.643 193 A CB -0.414 18.482 19.000 -0.174 0.000 0.806 193 A HN 0.533 nan 8.150 nan 0.000 0.451 194 E N -1.010 119.159 120.200 -0.052 0.000 2.318 194 E HA 0.004 4.406 4.350 0.087 0.000 0.193 194 E C 0.965 177.593 176.600 0.048 0.000 0.998 194 E CA 0.481 56.890 56.400 0.015 0.000 0.859 194 E CB 0.081 29.782 29.700 0.001 0.000 0.812 194 E HN 0.595 nan 8.360 nan 0.000 0.492 195 N N -0.513 118.212 118.700 0.042 0.000 2.239 195 N HA 0.141 4.933 4.740 0.087 0.000 0.208 195 N C -0.033 175.550 175.510 0.121 0.000 1.200 195 N CA 0.135 53.227 53.050 0.070 0.000 0.895 195 N CB 1.301 39.815 38.487 0.045 0.000 1.085 195 N HN -0.048 nan 8.380 nan 0.000 0.500 196 A N 0.589 123.504 122.820 0.159 0.000 2.309 196 A HA 0.879 5.251 4.320 0.087 0.000 0.317 196 A C -0.738 177.075 177.584 0.382 0.000 1.134 196 A CA -0.428 51.766 52.037 0.261 0.000 0.866 196 A CB 1.265 20.436 19.000 0.285 0.000 1.329 196 A HN 0.094 nan 8.150 nan 0.000 0.477 197 A N -0.400 122.587 122.820 0.279 0.000 2.384 197 A HA 0.746 5.118 4.320 0.087 0.000 0.312 197 A C -1.107 176.404 177.584 -0.122 0.000 1.113 197 A CA -0.489 51.573 52.037 0.042 0.000 0.779 197 A CB 1.127 20.005 19.000 -0.202 0.000 1.307 197 A HN 0.878 nan 8.150 nan 0.000 0.436 198 L N 1.655 122.651 121.223 -0.378 0.000 2.349 198 L HA 0.577 4.970 4.340 0.087 0.000 0.278 198 L C -1.713 175.203 176.870 0.077 0.000 0.996 198 L CA -0.435 54.158 54.840 -0.410 0.000 0.825 198 L CB 1.298 42.797 42.059 -0.934 0.000 1.243 198 L HN 0.669 nan 8.230 nan 0.000 0.412 199 F N 1.660 121.461 119.950 -0.247 0.000 2.443 199 F HA 0.581 5.161 4.527 0.089 0.000 0.335 199 F C 0.948 176.391 175.800 -0.595 0.000 1.104 199 F CA -1.097 56.702 58.000 -0.336 0.000 1.013 199 F CB 1.936 40.813 39.000 -0.205 0.000 1.136 199 F HN 0.369 nan 8.300 nan 0.000 0.470 200 G N 2.766 110.935 108.800 -1.051 0.000 2.476 200 G HA2 0.615 4.628 3.960 0.087 0.000 0.286 200 G HA3 0.615 4.628 3.960 0.087 0.000 0.286 200 G C -0.930 173.671 174.900 -0.499 0.000 1.177 200 G CA -0.552 43.755 45.100 -1.320 0.000 0.870 200 G HN 0.532 nan 8.290 nan 0.000 0.528 201 I N 0.530 120.903 120.570 -0.329 0.000 2.439 201 I HA 0.222 4.444 4.170 0.087 0.000 0.285 201 I C 0.092 176.147 176.117 -0.104 0.000 1.021 201 I CA -0.548 60.655 61.300 -0.163 0.000 1.091 201 I CB 2.051 39.975 38.000 -0.127 0.000 1.242 201 I HN 0.418 nan 8.210 nan 0.000 0.439 202 Q N 6.061 125.820 119.800 -0.068 0.000 2.304 202 Q HA 0.218 4.611 4.340 0.087 0.000 0.260 202 Q C -0.754 175.221 176.000 -0.041 0.000 0.965 202 Q CA -0.224 55.557 55.803 -0.036 0.000 0.898 202 Q CB 1.127 29.849 28.738 -0.027 0.000 1.196 202 Q HN 0.536 nan 8.270 nan 0.000 0.402 203 Q N 1.399 121.186 119.800 -0.021 0.000 2.934 203 Q HA 0.526 4.919 4.340 0.087 0.000 0.219 203 Q C 0.271 176.288 176.000 0.030 0.000 1.024 203 Q CA 0.034 55.833 55.803 -0.006 0.000 0.928 203 Q CB 1.259 29.986 28.738 -0.018 0.000 1.594 203 Q HN 0.977 nan 8.270 nan 0.000 0.485 204 G N -0.243 108.593 108.800 0.059 0.000 2.159 204 G HA2 -0.212 3.800 3.960 0.087 0.000 0.170 204 G HA3 -0.212 3.800 3.960 0.087 0.000 0.170 204 G C 0.354 175.356 174.900 0.170 0.000 1.007 204 G CA 0.973 46.148 45.100 0.125 0.000 0.672 204 G HN 0.757 nan 8.290 nan 0.000 0.507 205 S N -2.296 113.458 115.700 0.090 0.000 3.938 205 S HA -0.363 4.159 4.470 0.087 0.000 0.624 205 S C 1.797 176.324 174.600 -0.122 0.000 2.186 205 S CA 3.410 61.615 58.200 0.008 0.000 4.144 205 S CB -1.210 62.034 63.200 0.073 0.000 0.230 205 S HN 2.031 nan 8.310 nan 0.000 0.755 206 V N -0.219 119.421 119.914 -0.458 0.000 3.342 206 V HA 0.570 4.742 4.120 0.087 0.000 0.322 206 V C 0.095 176.028 176.094 -0.268 0.000 1.370 206 V CA 0.154 62.240 62.300 -0.356 0.000 1.170 206 V CB -0.702 30.916 31.823 -0.342 0.000 1.101 206 V HN 0.459 nan 8.190 nan 0.000 0.442 207 F N 0.973 121.030 119.950 0.177 0.000 2.404 207 F HA 0.539 5.118 4.527 0.088 0.000 0.354 207 F C 1.520 177.314 175.800 -0.010 0.000 1.122 207 F CA -0.989 57.058 58.000 0.079 0.000 1.080 207 F CB 1.624 40.642 39.000 0.031 0.000 1.131 207 F HN 0.081 nan 8.300 nan 0.000 0.471 208 E N 2.751 122.869 120.200 -0.137 0.000 2.038 208 E HA -0.273 4.129 4.350 0.087 0.000 0.195 208 E C 1.939 178.429 176.600 -0.183 0.000 1.000 208 E CA 1.962 58.019 56.400 -0.571 0.000 0.803 208 E CB 0.039 29.122 29.700 -1.028 0.000 0.750 208 E HN 0.744 nan 8.360 nan 0.000 0.448 209 N N 0.788 119.427 118.700 -0.101 0.000 2.104 209 N HA -0.205 4.588 4.740 0.087 0.000 0.190 209 N C 1.802 177.311 175.510 -0.002 0.000 1.024 209 N CA 1.211 54.230 53.050 -0.053 0.000 0.853 209 N CB -0.555 37.901 38.487 -0.052 0.000 1.008 209 N HN 0.196 nan 8.380 nan 0.000 0.424 210 L N 0.963 122.218 121.223 0.053 0.000 2.093 210 L HA 0.076 4.468 4.340 0.087 0.000 0.208 210 L C 2.643 179.557 176.870 0.073 0.000 1.085 210 L CA 1.122 56.005 54.840 0.071 0.000 0.755 210 L CB -0.843 41.298 42.059 0.136 0.000 0.904 210 L HN 0.147 nan 8.230 nan 0.000 0.435 211 R N -0.607 119.955 120.500 0.103 0.000 2.091 211 R HA -0.207 4.185 4.340 0.087 0.000 0.238 211 R C 2.168 178.501 176.300 0.055 0.000 1.136 211 R CA 1.264 57.425 56.100 0.101 0.000 0.959 211 R CB -0.469 29.956 30.300 0.208 0.000 0.856 211 R HN 0.387 nan 8.270 nan 0.000 0.437 212 Q N 1.173 120.991 119.800 0.030 0.000 2.050 212 Q HA -0.148 4.244 4.340 0.087 0.000 0.202 212 Q C 2.001 178.004 176.000 0.004 0.000 0.980 212 Q CA 1.705 57.511 55.803 0.006 0.000 0.840 212 Q CB -0.074 28.654 28.738 -0.017 0.000 0.898 212 Q HN 0.366 nan 8.270 nan 0.000 0.424 213 Q N -0.739 119.065 119.800 0.007 0.000 2.061 213 Q HA -0.185 4.208 4.340 0.087 0.000 0.204 213 Q C 2.240 178.251 176.000 0.017 0.000 0.984 213 Q CA 1.617 57.425 55.803 0.008 0.000 0.846 213 Q CB -0.348 28.393 28.738 0.005 0.000 0.902 213 Q HN 0.368 nan 8.270 nan 0.000 0.421 214 S N -0.002 115.710 115.700 0.021 0.000 2.356 214 S HA -0.154 4.368 4.470 0.087 0.000 0.223 214 S C 2.017 176.635 174.600 0.029 0.000 1.032 214 S CA 1.066 59.281 58.200 0.026 0.000 1.005 214 S CB -0.249 62.964 63.200 0.023 0.000 0.867 214 S HN 0.463 nan 8.310 nan 0.000 0.449 215 A N 1.470 124.295 122.820 0.009 0.000 1.908 215 A HA -0.154 4.218 4.320 0.087 0.000 0.218 215 A C 1.888 179.467 177.584 -0.008 0.000 1.181 215 A CA 2.087 54.111 52.037 -0.022 0.000 0.627 215 A CB -1.011 17.954 19.000 -0.059 0.000 0.818 215 A HN 0.556 nan 8.150 nan 0.000 0.445 216 D N -0.021 120.381 120.400 0.004 0.000 2.097 216 D HA -0.064 4.628 4.640 0.087 0.000 0.195 216 D C 2.281 178.610 176.300 0.048 0.000 0.989 216 D CA 1.618 55.626 54.000 0.013 0.000 0.827 216 D CB -0.517 40.289 40.800 0.009 0.000 0.966 216 D HN 0.420 nan 8.370 nan 0.000 0.456 217 A N 0.506 123.363 122.820 0.061 0.000 1.908 217 A HA -0.160 4.213 4.320 0.087 0.000 0.218 217 A C 2.124 179.805 177.584 0.162 0.000 1.181 217 A CA 1.025 53.117 52.037 0.091 0.000 0.627 217 A CB -0.638 18.410 19.000 0.079 0.000 0.818 217 A HN 0.156 nan 8.150 nan 0.000 0.445 218 L N -0.553 120.792 121.223 0.202 0.000 2.056 218 L HA -0.057 4.335 4.340 0.087 0.000 0.207 218 L C 2.936 180.097 176.870 0.484 0.000 1.078 218 L CA 1.914 56.990 54.840 0.393 0.000 0.749 218 L CB -1.125 41.136 42.059 0.337 0.000 0.901 218 L HN 0.398 nan 8.230 nan 0.000 0.433 219 A N -1.513 121.460 122.820 0.255 0.000 1.969 219 A HA -0.193 4.180 4.320 0.087 0.000 0.218 219 A C 2.305 179.975 177.584 0.143 0.000 1.169 219 A CA 1.422 53.568 52.037 0.182 0.000 0.635 219 A CB -0.444 18.555 19.000 -0.001 0.000 0.810 219 A HN 0.457 nan 8.150 nan 0.000 0.445 220 E N -0.225 120.040 120.200 0.109 0.000 2.150 220 E HA -0.126 4.276 4.350 0.087 0.000 0.193 220 E C 1.864 178.493 176.600 0.047 0.000 0.985 220 E CA 0.956 57.395 56.400 0.066 0.000 0.814 220 E CB -0.146 29.585 29.700 0.053 0.000 0.752 220 E HN 0.709 nan 8.360 nan 0.000 0.466 221 I N 0.169 120.781 120.570 0.070 0.000 2.202 221 I HA -0.113 4.109 4.170 0.087 0.000 0.242 221 I C 1.100 177.092 176.117 -0.207 0.000 1.091 221 I CA 0.968 62.236 61.300 -0.054 0.000 1.368 221 I CB -0.222 37.770 38.000 -0.014 0.000 1.058 221 I HN 0.176 nan 8.210 nan 0.000 0.410 222 G N 0.753 109.471 108.800 -0.136 0.000 3.322 222 G HA2 -0.159 3.854 3.960 0.087 0.000 0.686 222 G HA3 -0.159 3.854 3.960 0.087 0.000 0.686 222 G C -0.833 173.718 174.900 -0.582 0.000 1.015 222 G CA -0.855 44.163 45.100 -0.136 0.000 0.826 222 G HN 0.064 nan 8.290 nan 0.000 0.538 223 F N 0.452 120.312 119.950 -0.150 0.000 2.640 223 F HA 0.548 5.127 4.527 0.087 0.000 0.324 223 F C 1.086 176.613 175.800 -0.455 0.000 1.077 223 F CA -0.939 56.805 58.000 -0.427 0.000 0.965 223 F CB 1.584 40.126 39.000 -0.764 0.000 1.351 223 F HN 0.353 nan 8.300 nan 0.000 0.487 224 D N 0.264 120.474 120.400 -0.316 0.000 2.277 224 D HA 0.189 4.881 4.640 0.087 0.000 0.208 224 D C 0.642 176.548 176.300 -0.656 0.000 0.962 224 D CA 0.859 54.564 54.000 -0.493 0.000 0.865 224 D CB 0.440 40.697 40.800 -0.904 0.000 0.939 224 D HN 0.593 nan 8.370 nan 0.000 0.510 225 G N -0.826 107.281 108.800 -1.154 0.000 2.660 225 G HA2 0.484 4.496 3.960 0.087 0.000 0.290 225 G HA3 0.484 4.496 3.960 0.087 0.000 0.290 225 G C -2.060 171.965 174.900 -1.459 0.000 1.432 225 G CA -0.722 43.391 45.100 -1.645 0.000 0.807 225 G HN -0.056 nan 8.290 nan 0.000 0.485 226 Y N 0.003 119.940 120.300 -0.605 0.000 2.329 226 Y HA 0.654 5.256 4.550 0.087 0.000 0.328 226 Y C 0.549 176.369 175.900 -0.132 0.000 0.992 226 Y CA -0.585 57.353 58.100 -0.271 0.000 1.151 226 Y CB 2.224 40.597 38.460 -0.144 0.000 1.150 226 Y HN 0.811 nan 8.280 nan 0.000 0.450 227 A N 2.322 125.146 122.820 0.007 0.000 2.293 227 A HA 0.739 5.112 4.320 0.087 0.000 0.302 227 A C -0.850 176.672 177.584 -0.104 0.000 1.119 227 A CA -0.668 51.341 52.037 -0.047 0.000 0.823 227 A CB 0.697 19.605 19.000 -0.154 0.000 1.097 227 A HN 0.526 nan 8.150 nan 0.000 0.491 228 V N 2.455 122.272 119.914 -0.161 0.000 2.334 228 V HA 0.498 4.671 4.120 0.087 0.000 0.267 228 V C 1.010 176.995 176.094 -0.181 0.000 1.040 228 V CA 0.161 62.375 62.300 -0.143 0.000 0.866 228 V CB 0.547 32.294 31.823 -0.126 0.000 1.019 228 V HN 1.087 nan 8.190 nan 0.000 0.468 229 G N 2.647 111.359 108.800 -0.147 0.000 2.502 229 G HA2 0.540 4.552 3.960 0.087 0.000 0.305 229 G HA3 0.540 4.552 3.960 0.087 0.000 0.305 229 G C 0.887 175.723 174.900 -0.106 0.000 1.190 229 G CA 0.033 45.044 45.100 -0.149 0.000 0.933 229 G HN 1.521 nan 8.290 nan 0.000 0.503 230 G N -1.320 107.423 108.800 -0.094 0.000 2.143 230 G HA2 -0.234 3.778 3.960 0.087 0.000 0.248 230 G HA3 -0.234 3.778 3.960 0.087 0.000 0.248 230 G C 0.708 175.562 174.900 -0.077 0.000 0.991 230 G CA 0.572 45.640 45.100 -0.053 0.000 0.689 230 G HN 0.731 nan 8.290 nan 0.000 0.522 231 L N -0.638 120.519 121.223 -0.110 0.000 2.857 231 L HA 0.531 4.923 4.340 0.087 0.000 0.249 231 L C 1.722 178.519 176.870 -0.122 0.000 1.172 231 L CA 0.646 55.405 54.840 -0.135 0.000 0.980 231 L CB 0.599 42.586 42.059 -0.119 0.000 1.299 231 L HN 0.381 nan 8.230 nan 0.000 0.535 232 A N -0.272 122.485 122.820 -0.104 0.000 2.701 232 A HA 0.416 4.788 4.320 0.087 0.000 0.297 232 A C 0.641 178.195 177.584 -0.049 0.000 1.197 232 A CA 0.076 52.064 52.037 -0.081 0.000 0.963 232 A CB 0.354 19.297 19.000 -0.095 0.000 1.175 232 A HN 0.084 nan 8.150 nan 0.000 0.531 233 V N -0.673 119.223 119.914 -0.030 0.000 2.991 233 V HA 0.473 4.646 4.120 0.087 0.000 0.355 233 V C 1.249 177.406 176.094 0.104 0.000 1.384 233 V CA 0.798 63.139 62.300 0.068 0.000 1.171 233 V CB 0.254 32.143 31.823 0.111 0.000 1.190 233 V HN 1.005 nan 8.190 nan 0.000 0.540 234 G N 0.179 108.998 108.800 0.031 0.000 2.485 234 G HA2 -0.136 3.876 3.960 0.087 0.000 0.181 234 G HA3 -0.136 3.876 3.960 0.087 0.000 0.181 234 G C 0.039 174.926 174.900 -0.020 0.000 0.999 234 G CA -0.551 44.613 45.100 0.107 0.000 0.721 234 G HN 0.477 nan 8.290 nan 0.000 0.486 235 Q N 1.130 120.703 119.800 -0.378 0.000 2.332 235 Q HA 0.526 4.919 4.340 0.087 0.000 0.263 235 Q C 1.050 176.916 176.000 -0.224 0.000 0.979 235 Q CA 0.842 56.330 55.803 -0.525 0.000 0.885 235 Q CB 1.061 29.401 28.738 -0.664 0.000 1.218 235 Q HN 0.493 nan 8.270 nan 0.000 0.405 236 G N 0.817 109.525 108.800 -0.154 0.000 2.634 236 G HA2 -0.039 3.973 3.960 0.087 0.000 0.255 236 G HA3 -0.039 3.973 3.960 0.087 0.000 0.255 236 G C 0.286 175.063 174.900 -0.205 0.000 1.205 236 G CA -0.393 44.629 45.100 -0.129 0.000 0.884 236 G HN 0.802 nan 8.290 nan 0.000 0.549 237 Q N -0.731 118.917 119.800 -0.253 0.000 2.084 237 Q HA -0.158 4.234 4.340 0.087 0.000 0.202 237 Q C 1.795 177.473 176.000 -0.536 0.000 0.978 237 Q CA 1.929 57.438 55.803 -0.490 0.000 0.844 237 Q CB -0.074 28.331 28.738 -0.555 0.000 0.898 237 Q HN 0.646 nan 8.270 nan 0.000 0.426 238 D N 0.222 120.445 120.400 -0.294 0.000 2.116 238 D HA -0.214 4.478 4.640 0.087 0.000 0.193 238 D C 1.734 177.985 176.300 -0.083 0.000 0.998 238 D CA 1.635 55.550 54.000 -0.142 0.000 0.836 238 D CB -0.216 40.543 40.800 -0.068 0.000 0.951 238 D HN 0.308 nan 8.370 nan 0.000 0.449 239 E N 0.173 120.306 120.200 -0.111 0.000 2.047 239 E HA -0.134 4.268 4.350 0.087 0.000 0.191 239 E C 2.082 178.605 176.600 -0.127 0.000 0.987 239 E CA 0.786 57.126 56.400 -0.101 0.000 0.799 239 E CB -0.298 29.327 29.700 -0.124 0.000 0.752 239 E HN 0.257 nan 8.360 nan 0.000 0.449 240 M N -0.686 118.815 119.600 -0.165 0.000 2.080 240 M HA -0.173 4.359 4.480 0.087 0.000 0.260 240 M C 1.426 177.758 176.300 0.054 0.000 1.068 240 M CA 1.577 56.812 55.300 -0.109 0.000 1.109 240 M CB -0.176 32.356 32.600 -0.113 0.000 1.342 240 M HN 0.140 nan 8.290 nan 0.000 0.405 241 F N 0.353 120.247 119.950 -0.093 0.000 2.134 241 F HA -0.154 4.424 4.527 0.086 0.000 0.299 241 F C 2.672 178.389 175.800 -0.139 0.000 1.097 241 F CA 1.468 59.420 58.000 -0.080 0.000 1.264 241 F CB -1.423 37.561 39.000 -0.027 0.000 1.001 241 F HN 0.282 nan 8.300 nan 0.000 0.479 242 R N 0.337 120.867 120.500 0.050 0.000 2.091 242 R HA -0.144 4.249 4.340 0.087 0.000 0.238 242 R C 2.088 178.159 176.300 -0.382 0.000 1.136 242 R CA 1.676 57.734 56.100 -0.069 0.000 0.959 242 R CB -0.369 29.927 30.300 -0.007 0.000 0.856 242 R HN 0.152 nan 8.270 nan 0.000 0.437 243 V N 1.151 120.799 119.914 -0.443 0.000 2.379 243 V HA -0.191 3.982 4.120 0.087 0.000 0.245 243 V C 2.346 177.945 176.094 -0.824 0.000 1.044 243 V CA 1.352 63.131 62.300 -0.869 0.000 1.036 243 V CB -0.326 31.265 31.823 -0.388 0.000 0.664 243 V HN 0.329 nan 8.190 nan 0.000 0.453 244 L N -0.130 120.873 121.223 -0.368 0.000 2.079 244 L HA -0.216 4.176 4.340 0.087 0.000 0.210 244 L C 2.396 179.112 176.870 -0.257 0.000 1.081 244 L CA 1.525 56.221 54.840 -0.239 0.000 0.752 244 L CB -0.815 41.193 42.059 -0.085 0.000 0.896 244 L HN 0.348 nan 8.230 nan 0.000 0.433 245 D N 0.334 120.570 120.400 -0.273 0.000 2.133 245 D HA -0.217 4.475 4.640 0.087 0.000 0.195 245 D C 1.853 178.111 176.300 -0.070 0.000 0.997 245 D CA 1.759 55.674 54.000 -0.142 0.000 0.840 245 D CB -0.148 40.604 40.800 -0.079 0.000 0.947 245 D HN 0.508 nan 8.370 nan 0.000 0.452 246 F N -0.937 119.011 119.950 -0.003 0.000 2.714 246 F HA 0.385 4.965 4.527 0.088 0.000 0.294 246 F C 2.120 177.902 175.800 -0.031 0.000 1.120 246 F CA -0.182 57.811 58.000 -0.011 0.000 1.398 246 F CB -0.432 38.568 39.000 -0.000 0.000 1.120 246 F HN -0.256 nan 8.300 nan 0.000 0.589 247 S N 0.939 116.638 115.700 -0.002 0.000 2.388 247 S HA -0.025 4.497 4.470 0.087 0.000 0.223 247 S C 2.144 176.710 174.600 -0.057 0.000 1.034 247 S CA 1.067 59.298 58.200 0.052 0.000 0.963 247 S CB -0.370 62.798 63.200 -0.054 0.000 0.827 247 S HN 0.238 nan 8.310 nan 0.000 0.481 248 V N 2.761 122.606 119.914 -0.116 0.000 2.343 248 V HA -0.069 4.103 4.120 0.087 0.000 0.247 248 V C -0.953 175.025 176.094 -0.192 0.000 1.051 248 V CA 1.493 63.670 62.300 -0.204 0.000 1.036 248 V CB -1.908 29.819 31.823 -0.160 0.000 0.654 248 V HN 0.319 nan 8.190 nan 0.000 0.451 249 P HA -0.110 nan 4.420 nan 0.000 0.225 249 P C 1.736 179.000 177.300 -0.060 0.000 1.148 249 P CA 1.328 64.402 63.100 -0.042 0.000 0.779 249 P CB -0.147 31.558 31.700 0.009 0.000 0.780 250 M N -1.829 117.730 119.600 -0.069 0.000 2.394 250 M HA -0.034 4.498 4.480 0.087 0.000 0.264 250 M C 0.738 176.946 176.300 -0.152 0.000 1.073 250 M CA 0.911 56.166 55.300 -0.075 0.000 1.111 250 M CB -0.538 32.038 32.600 -0.039 0.000 1.401 250 M HN -0.086 nan 8.290 nan 0.000 0.448 251 L N 0.527 121.603 121.223 -0.244 0.000 2.418 251 L HA 0.275 4.667 4.340 0.087 0.000 0.265 251 L C -2.075 174.638 176.870 -0.261 0.000 1.143 251 L CA -2.252 52.363 54.840 -0.375 0.000 0.809 251 L CB -0.396 41.356 42.059 -0.510 0.000 1.124 251 L HN -0.222 nan 8.230 nan 0.000 0.456 252 P HA -0.041 nan 4.420 nan 0.000 0.263 252 P C -0.105 177.282 177.300 0.145 0.000 1.195 252 P CA 0.212 63.252 63.100 -0.100 0.000 0.762 252 P CB 0.544 32.161 31.700 -0.137 0.000 0.799 253 D N 2.646 123.128 120.400 0.136 0.000 2.144 253 D HA -0.188 4.504 4.640 0.087 0.000 0.199 253 D C 0.994 177.399 176.300 0.174 0.000 0.984 253 D CA 1.226 55.344 54.000 0.195 0.000 0.834 253 D CB -0.037 40.830 40.800 0.112 0.000 0.955 253 D HN 0.382 nan 8.370 nan 0.000 0.465 254 D N -0.831 119.666 120.400 0.162 0.000 2.319 254 D HA -0.006 4.686 4.640 0.087 0.000 0.230 254 D C -0.077 176.431 176.300 0.346 0.000 1.094 254 D CA 0.121 54.231 54.000 0.183 0.000 0.856 254 D CB 0.040 40.913 40.800 0.123 0.000 0.915 254 D HN 0.022 nan 8.370 nan 0.000 0.517 255 K N 0.660 121.243 120.400 0.305 0.000 2.340 255 K HA 0.480 4.853 4.320 0.087 0.000 0.244 255 K C -2.824 173.646 176.600 -0.217 0.000 0.973 255 K CA -2.291 54.136 56.287 0.233 0.000 0.828 255 K CB 1.632 34.312 32.500 0.300 0.000 1.226 255 K HN -0.107 nan 8.250 nan 0.000 0.437 256 P HA 0.091 nan 4.420 nan 0.000 0.269 256 P C -0.854 176.266 177.300 -0.299 0.000 1.215 256 P CA 0.119 62.703 63.100 -0.860 0.000 0.780 256 P CB 0.361 31.662 31.700 -0.665 0.000 0.898 257 H N 1.493 120.462 119.070 -0.168 0.000 2.539 257 H HA 0.324 4.932 4.556 0.087 0.000 0.332 257 H C -0.981 174.329 175.328 -0.031 0.000 1.031 257 H CA -0.370 55.636 56.048 -0.070 0.000 1.206 257 H CB 0.442 30.170 29.762 -0.057 0.000 1.446 257 H HN 0.379 nan 8.280 nan 0.000 0.496 258 Y N 4.137 124.430 120.300 -0.011 0.000 2.331 258 Y HA 0.348 4.951 4.550 0.088 0.000 0.334 258 Y C -1.511 174.322 175.900 -0.112 0.000 0.960 258 Y CA -1.641 56.413 58.100 -0.077 0.000 1.130 258 Y CB 0.890 39.404 38.460 0.089 0.000 1.164 258 Y HN 0.490 nan 8.280 nan 0.000 0.458 259 L N 7.780 128.884 121.223 -0.198 0.000 2.270 259 L HA 0.452 4.844 4.340 0.087 0.000 0.286 259 L C -0.697 175.993 176.870 -0.299 0.000 1.059 259 L CA -0.291 54.399 54.840 -0.250 0.000 0.839 259 L CB 0.162 42.153 42.059 -0.114 0.000 1.221 259 L HN 0.708 nan 8.230 nan 0.000 0.431 260 M N 5.010 124.276 119.600 -0.556 0.000 2.219 260 M HA 0.287 4.819 4.480 0.087 0.000 0.353 260 M C 1.379 177.567 176.300 -0.186 0.000 1.304 260 M CA 0.708 55.695 55.300 -0.521 0.000 1.115 260 M CB 0.433 32.694 32.600 -0.564 0.000 1.664 260 M HN 0.862 nan 8.290 nan 0.000 0.459 261 G N 2.352 111.121 108.800 -0.052 0.000 2.179 261 G HA2 -0.182 3.830 3.960 0.087 0.000 0.260 261 G HA3 -0.182 3.830 3.960 0.087 0.000 0.260 261 G C -0.204 174.743 174.900 0.078 0.000 0.977 261 G CA -0.179 44.905 45.100 -0.027 0.000 0.641 261 G HN 0.580 nan 8.290 nan 0.000 0.533 262 V N 0.169 120.195 119.914 0.187 0.000 2.513 262 V HA 0.930 5.102 4.120 0.087 0.000 0.299 262 V C 0.817 177.157 176.094 0.410 0.000 1.035 262 V CA 0.592 63.054 62.300 0.269 0.000 0.889 262 V CB 1.241 33.244 31.823 0.300 0.000 0.988 262 V HN 1.460 nan 8.190 nan 0.000 0.440 263 G N 3.978 112.955 108.800 0.295 0.000 2.441 263 G HA2 0.224 4.236 3.960 0.087 0.000 0.225 263 G HA3 0.224 4.236 3.960 0.087 0.000 0.225 263 G C -1.124 173.858 174.900 0.137 0.000 1.200 263 G CA -0.923 44.289 45.100 0.187 0.000 0.947 263 G HN 0.507 nan 8.290 nan 0.000 0.484 264 K N 1.103 121.559 120.400 0.094 0.000 2.276 264 K HA 0.227 4.599 4.320 0.087 0.000 0.259 264 K C -1.641 174.857 176.600 -0.169 0.000 1.001 264 K CA -0.997 55.321 56.287 0.052 0.000 0.927 264 K CB 1.296 33.894 32.500 0.163 0.000 0.969 264 K HN 0.006 nan 8.250 nan 0.000 0.490 265 P HA -0.258 nan 4.420 nan 0.000 0.216 265 P C 0.614 177.689 177.300 -0.375 0.000 1.154 265 P CA 1.572 64.321 63.100 -0.584 0.000 0.865 265 P CB 0.086 31.467 31.700 -0.531 0.000 0.789 266 D N -1.417 118.913 120.400 -0.118 0.000 2.224 266 D HA -0.148 4.545 4.640 0.087 0.000 0.205 266 D C 1.144 177.566 176.300 0.203 0.000 0.965 266 D CA 0.920 54.999 54.000 0.131 0.000 0.852 266 D CB -0.934 40.043 40.800 0.296 0.000 0.947 266 D HN 0.134 nan 8.370 nan 0.000 0.494 267 D N 1.169 121.652 120.400 0.138 0.000 2.117 267 D HA -0.083 4.609 4.640 0.087 0.000 0.197 267 D C 2.381 178.784 176.300 0.171 0.000 0.987 267 D CA 0.582 54.717 54.000 0.225 0.000 0.829 267 D CB -0.135 40.742 40.800 0.127 0.000 0.961 267 D HN 0.356 nan 8.370 nan 0.000 0.460 268 I N 0.477 120.958 120.570 -0.150 0.000 2.202 268 I HA -0.214 4.009 4.170 0.087 0.000 0.242 268 I C 2.471 178.437 176.117 -0.251 0.000 1.091 268 I CA 0.522 61.507 61.300 -0.525 0.000 1.368 268 I CB -0.158 37.320 38.000 -0.869 0.000 1.058 268 I HN -0.128 nan 8.210 nan 0.000 0.410 269 V N 1.142 120.954 119.914 -0.171 0.000 2.282 269 V HA -0.278 3.894 4.120 0.087 0.000 0.249 269 V C 2.573 178.737 176.094 0.117 0.000 1.057 269 V CA 2.363 64.670 62.300 0.012 0.000 1.032 269 V CB -1.496 30.252 31.823 -0.125 0.000 0.645 269 V HN 0.600 nan 8.190 nan 0.000 0.447 270 G N -0.856 107.980 108.800 0.059 0.000 2.408 270 G HA2 -0.147 3.866 3.960 0.087 0.000 0.217 270 G HA3 -0.147 3.866 3.960 0.087 0.000 0.217 270 G C 1.718 176.406 174.900 -0.353 0.000 1.150 270 G CA 0.973 45.901 45.100 -0.287 0.000 0.776 270 G HN 0.626 nan 8.290 nan 0.000 0.542 271 A N 0.156 122.975 122.820 -0.001 0.000 1.929 271 A HA 0.158 4.531 4.320 0.087 0.000 0.216 271 A C 2.551 180.273 177.584 0.229 0.000 1.176 271 A CA 1.526 53.662 52.037 0.164 0.000 0.628 271 A CB -0.469 18.828 19.000 0.495 0.000 0.816 271 A HN 0.223 nan 8.150 nan 0.000 0.444 272 V N 0.355 120.456 119.914 0.311 0.000 2.407 272 V HA -0.269 3.904 4.120 0.087 0.000 0.248 272 V C 2.256 178.469 176.094 0.199 0.000 1.055 272 V CA 2.189 64.627 62.300 0.229 0.000 1.049 272 V CB -0.858 31.025 31.823 0.100 0.000 0.662 272 V HN 0.631 nan 8.190 nan 0.000 0.455 273 E N -0.254 120.113 120.200 0.279 0.000 2.333 273 E HA -0.171 4.231 4.350 0.087 0.000 0.198 273 E C 1.979 178.631 176.600 0.088 0.000 1.007 273 E CA 0.772 57.324 56.400 0.254 0.000 0.845 273 E CB -0.053 29.698 29.700 0.084 0.000 0.766 273 E HN 0.542 nan 8.360 nan 0.000 0.507 274 R N -1.156 119.362 120.500 0.029 0.000 2.472 274 R HA 0.155 4.547 4.340 0.087 0.000 0.279 274 R C 0.616 176.940 176.300 0.039 0.000 0.953 274 R CA 0.426 56.522 56.100 -0.008 0.000 1.088 274 R CB 1.306 31.550 30.300 -0.094 0.000 1.197 274 R HN 0.161 nan 8.270 nan 0.000 0.536 275 G N 0.947 109.800 108.800 0.090 0.000 2.138 275 G HA2 -0.174 3.839 3.960 0.087 0.000 0.193 275 G HA3 -0.174 3.839 3.960 0.087 0.000 0.193 275 G C -0.029 174.984 174.900 0.188 0.000 0.998 275 G CA -0.645 44.541 45.100 0.143 0.000 0.668 275 G HN 0.076 nan 8.290 nan 0.000 0.516 276 I N 1.170 121.808 120.570 0.113 0.000 2.472 276 I HA 0.341 4.563 4.170 0.087 0.000 0.290 276 I C 0.451 176.546 176.117 -0.036 0.000 1.016 276 I CA -0.267 61.036 61.300 0.007 0.000 1.348 276 I CB 1.306 39.220 38.000 -0.145 0.000 1.417 276 I HN 0.018 nan 8.210 nan 0.000 0.521 277 D N 4.629 124.960 120.400 -0.114 0.000 2.454 277 D HA 0.223 4.915 4.640 0.087 0.000 0.214 277 D C 0.203 176.438 176.300 -0.107 0.000 1.088 277 D CA 0.746 54.702 54.000 -0.073 0.000 0.855 277 D CB 1.083 41.808 40.800 -0.124 0.000 1.025 277 D HN 0.400 nan 8.370 nan 0.000 0.502 278 M N 0.119 119.539 119.600 -0.301 0.000 2.421 278 M HA 0.416 4.948 4.480 0.087 0.000 0.287 278 M C -1.600 174.472 176.300 -0.381 0.000 1.183 278 M CA -0.538 54.643 55.300 -0.199 0.000 0.916 278 M CB 3.026 35.528 32.600 -0.163 0.000 1.701 278 M HN -0.307 nan 8.290 nan 0.000 0.470 279 F N 0.405 120.461 119.950 0.177 0.000 2.613 279 F HA 0.630 5.209 4.527 0.086 0.000 0.310 279 F C -0.672 175.134 175.800 0.009 0.000 1.085 279 F CA -0.730 57.418 58.000 0.246 0.000 0.945 279 F CB 1.932 41.151 39.000 0.363 0.000 1.298 279 F HN 0.552 nan 8.300 nan 0.000 0.455 280 D N 0.310 120.872 120.400 0.270 0.000 2.661 280 D HA 0.558 5.250 4.640 0.087 0.000 0.228 280 D C -1.757 174.638 176.300 0.157 0.000 1.183 280 D CA -0.404 53.541 54.000 -0.091 0.000 0.844 280 D CB 2.202 42.969 40.800 -0.055 0.000 1.555 280 D HN 0.709 nan 8.370 nan 0.000 0.453 281 C N 1.453 120.848 119.300 0.159 0.000 3.241 281 C HA 0.342 4.855 4.460 0.087 0.000 0.348 281 C C 0.948 176.017 174.990 0.133 0.000 1.180 281 C CA -0.320 58.828 59.018 0.216 0.000 1.273 281 C CB 0.962 28.913 27.740 0.352 0.000 1.620 281 C HN 0.606 nan 8.230 nan 0.000 0.510 282 V N 3.437 123.392 119.914 0.068 0.000 3.573 282 V HA 0.104 4.276 4.120 0.087 0.000 0.270 282 V C 1.581 177.695 176.094 0.034 0.000 1.221 282 V CA 1.355 63.676 62.300 0.035 0.000 1.163 282 V CB -0.740 31.097 31.823 0.023 0.000 0.847 282 V HN 0.840 nan 8.190 nan 0.000 0.468 283 L N 2.044 123.297 121.223 0.050 0.000 1.989 283 L HA 0.014 4.406 4.340 0.087 0.000 0.211 283 L C 0.214 177.121 176.870 0.062 0.000 1.071 283 L CA 2.763 57.654 54.840 0.085 0.000 0.749 283 L CB -1.528 40.622 42.059 0.152 0.000 0.890 283 L HN 0.302 nan 8.230 nan 0.000 0.431 284 P HA -0.134 nan 4.420 nan 0.000 0.217 284 P C 1.488 178.786 177.300 -0.003 0.000 1.150 284 P CA 2.332 65.358 63.100 -0.122 0.000 0.832 284 P CB -0.426 30.908 31.700 -0.610 0.000 0.787 285 T N -2.194 112.345 114.554 -0.024 0.000 2.732 285 T HA -0.072 4.331 4.350 0.087 0.000 0.261 285 T C 2.316 177.017 174.700 0.001 0.000 1.040 285 T CA 1.692 63.787 62.100 -0.009 0.000 1.145 285 T CB -1.415 67.440 68.868 -0.021 0.000 0.866 285 T HN 0.057 nan 8.240 nan 0.000 0.427 286 R N 1.626 122.131 120.500 0.009 0.000 2.070 286 R HA 0.075 4.467 4.340 0.087 0.000 0.233 286 R C 2.798 179.105 176.300 0.011 0.000 1.137 286 R CA 2.068 58.174 56.100 0.009 0.000 0.945 286 R CB -1.652 28.660 30.300 0.019 0.000 0.845 286 R HN 0.512 nan 8.270 nan 0.000 0.430 287 S N -0.259 115.464 115.700 0.038 0.000 2.374 287 S HA -0.106 4.417 4.470 0.087 0.000 0.227 287 S C 2.311 176.893 174.600 -0.029 0.000 1.037 287 S CA 1.367 59.576 58.200 0.016 0.000 1.024 287 S CB -0.642 62.599 63.200 0.068 0.000 0.861 287 S HN 0.867 nan 8.310 nan 0.000 0.456 288 G N 1.288 110.089 108.800 0.001 0.000 2.421 288 G HA2 -0.197 3.816 3.960 0.087 0.000 0.216 288 G HA3 -0.197 3.816 3.960 0.087 0.000 0.216 288 G C 1.436 176.310 174.900 -0.043 0.000 1.171 288 G CA 0.401 45.492 45.100 -0.015 0.000 0.775 288 G HN 0.445 nan 8.290 nan 0.000 0.543 289 R N 0.090 120.569 120.500 -0.036 0.000 2.152 289 R HA -0.012 4.381 4.340 0.087 0.000 0.232 289 R C 1.959 178.222 176.300 -0.061 0.000 1.117 289 R CA 0.962 57.031 56.100 -0.051 0.000 0.981 289 R CB -0.294 29.980 30.300 -0.042 0.000 0.870 289 R HN 0.384 nan 8.270 nan 0.000 0.451 290 N N -0.387 118.280 118.700 -0.055 0.000 2.336 290 N HA -0.045 4.747 4.740 0.087 0.000 0.189 290 N C 0.446 175.911 175.510 -0.075 0.000 1.113 290 N CA 0.667 53.682 53.050 -0.058 0.000 0.858 290 N CB 0.717 39.179 38.487 -0.041 0.000 0.970 290 N HN 0.327 nan 8.380 nan 0.000 0.471 291 G N 1.134 109.880 108.800 -0.091 0.000 2.179 291 G HA2 -0.248 3.764 3.960 0.087 0.000 0.220 291 G HA3 -0.248 3.764 3.960 0.087 0.000 0.220 291 G C -0.146 174.671 174.900 -0.137 0.000 0.990 291 G CA -0.102 44.933 45.100 -0.108 0.000 0.646 291 G HN 0.522 nan 8.290 nan 0.000 0.517 292 Q N 0.598 120.302 119.800 -0.160 0.000 2.296 292 Q HA 0.693 5.085 4.340 0.087 0.000 0.257 292 Q C 0.025 175.819 176.000 -0.344 0.000 0.942 292 Q CA 0.137 55.781 55.803 -0.266 0.000 0.939 292 Q CB 1.000 29.559 28.738 -0.299 0.000 1.198 292 Q HN 0.873 nan 8.270 nan 0.000 0.429 293 A N 4.439 127.032 122.820 -0.377 0.000 2.318 293 A HA 0.578 4.950 4.320 0.087 0.000 0.324 293 A C -1.247 176.054 177.584 -0.471 0.000 1.170 293 A CA -0.623 51.234 52.037 -0.300 0.000 0.810 293 A CB 0.484 19.341 19.000 -0.237 0.000 1.198 293 A HN 0.750 nan 8.150 nan 0.000 0.484 294 F N 1.830 121.661 119.950 -0.198 0.000 2.456 294 F HA 0.480 5.058 4.527 0.084 0.000 0.358 294 F C 1.396 176.711 175.800 -0.808 0.000 1.095 294 F CA 0.726 58.383 58.000 -0.571 0.000 1.216 294 F CB 1.560 40.072 39.000 -0.813 0.000 1.125 294 F HN 0.645 nan 8.300 nan 0.000 0.549 295 T N -1.517 112.694 114.554 -0.573 0.000 2.901 295 T HA 0.272 4.674 4.350 0.087 0.000 0.293 295 T C 0.220 174.849 174.700 -0.119 0.000 1.084 295 T CA -0.900 60.983 62.100 -0.362 0.000 1.008 295 T CB 0.840 69.642 68.868 -0.109 0.000 1.170 295 T HN 0.594 nan 8.240 nan 0.000 0.509 296 W N 0.242 121.771 121.300 0.381 0.000 2.525 296 W HA 0.124 4.836 4.660 0.086 0.000 0.259 296 W C 1.145 177.769 176.519 0.176 0.000 1.253 296 W CA 0.092 57.698 57.345 0.434 0.000 1.262 296 W CB 0.115 29.785 29.460 0.349 0.000 1.122 296 W HN 0.657 nan 8.180 nan 0.000 0.607 297 D N -0.107 120.420 120.400 0.213 0.000 2.370 297 D HA 0.258 4.951 4.640 0.087 0.000 0.230 297 D C 1.066 177.228 176.300 -0.229 0.000 1.143 297 D CA 0.904 54.907 54.000 0.005 0.000 0.834 297 D CB -0.020 40.801 40.800 0.035 0.000 0.944 297 D HN 0.117 nan 8.370 nan 0.000 0.504 298 G N 2.370 110.880 108.800 -0.483 0.000 2.663 298 G HA2 -0.160 3.852 3.960 0.087 0.000 0.686 298 G HA3 -0.160 3.852 3.960 0.087 0.000 0.686 298 G C -3.000 171.646 174.900 -0.423 0.000 1.288 298 G CA -1.175 43.408 45.100 -0.862 0.000 0.836 298 G HN -0.106 nan 8.290 nan 0.000 0.584 299 P HA 0.528 nan 4.420 nan 0.000 0.271 299 P C 0.188 177.338 177.300 -0.250 0.000 1.218 299 P CA -0.042 62.848 63.100 -0.349 0.000 0.780 299 P CB 0.792 32.273 31.700 -0.366 0.000 0.901 300 I N -1.409 119.004 120.570 -0.261 0.000 2.785 300 I HA 0.555 4.778 4.170 0.087 0.000 0.302 300 I C -0.567 175.452 176.117 -0.164 0.000 1.069 300 I CA -1.095 60.118 61.300 -0.144 0.000 1.045 300 I CB 2.419 40.324 38.000 -0.157 0.000 1.236 300 I HN 0.071 nan 8.210 nan 0.000 0.429 301 N N 3.973 122.669 118.700 -0.007 0.000 2.485 301 N HA 0.234 5.026 4.740 0.087 0.000 0.243 301 N C 0.297 175.855 175.510 0.081 0.000 0.987 301 N CA -0.362 52.682 53.050 -0.010 0.000 0.940 301 N CB 1.546 40.046 38.487 0.022 0.000 1.122 301 N HN 0.845 nan 8.380 nan 0.000 0.509 302 I N 4.258 124.768 120.570 -0.099 0.000 2.756 302 I HA -0.067 4.155 4.170 0.087 0.000 0.262 302 I C 1.884 178.132 176.117 0.218 0.000 1.225 302 I CA 0.933 62.160 61.300 -0.121 0.000 1.472 302 I CB 0.035 37.902 38.000 -0.221 0.000 1.094 302 I HN 0.471 nan 8.210 nan 0.000 0.454 303 R N 0.192 120.769 120.500 0.129 0.000 2.235 303 R HA -0.038 4.354 4.340 0.087 0.000 0.213 303 R C 0.989 177.463 176.300 0.290 0.000 1.059 303 R CA 0.012 56.168 56.100 0.094 0.000 0.997 303 R CB -0.647 29.642 30.300 -0.019 0.000 0.884 303 R HN 0.365 nan 8.270 nan 0.000 0.462 304 N N 1.327 120.233 118.700 0.343 0.000 2.357 304 N HA -0.089 4.703 4.740 0.087 0.000 0.257 304 N C 0.828 176.448 175.510 0.184 0.000 1.250 304 N CA 0.346 53.526 53.050 0.216 0.000 0.862 304 N CB 1.043 39.588 38.487 0.098 0.000 1.066 304 N HN 0.134 nan 8.380 nan 0.000 0.468 305 A N 5.020 127.891 122.820 0.086 0.000 2.032 305 A HA -0.222 4.150 4.320 0.087 0.000 0.221 305 A C 2.024 179.489 177.584 -0.198 0.000 1.165 305 A CA 1.654 53.693 52.037 0.003 0.000 0.645 305 A CB -0.389 18.613 19.000 0.002 0.000 0.807 305 A HN 0.915 nan 8.150 nan 0.000 0.453 306 R N -1.790 118.518 120.500 -0.321 0.000 2.293 306 R HA -0.047 4.345 4.340 0.087 0.000 0.219 306 R C 0.622 176.596 176.300 -0.544 0.000 1.091 306 R CA 1.491 57.313 56.100 -0.464 0.000 1.004 306 R CB -0.508 29.433 30.300 -0.598 0.000 0.865 306 R HN 0.414 nan 8.270 nan 0.000 0.469 307 F N 1.555 121.376 119.950 -0.216 0.000 2.727 307 F HA 0.173 4.754 4.527 0.091 0.000 0.302 307 F C 2.225 177.781 175.800 -0.406 0.000 1.097 307 F CA 0.233 58.093 58.000 -0.233 0.000 1.330 307 F CB 0.417 39.343 39.000 -0.123 0.000 1.084 307 F HN 0.121 nan 8.300 nan 0.000 0.578 308 S N -0.058 115.359 115.700 -0.472 0.000 2.419 308 S HA -0.163 4.359 4.470 0.087 0.000 0.233 308 S C 1.155 175.689 174.600 -0.111 0.000 1.016 308 S CA 1.372 59.301 58.200 -0.452 0.000 0.974 308 S CB -0.317 62.712 63.200 -0.286 0.000 0.786 308 S HN 0.553 nan 8.310 nan 0.000 0.492 309 E N 0.526 120.685 120.200 -0.069 0.000 2.812 309 E HA 0.192 4.594 4.350 0.087 0.000 0.211 309 E C -1.127 175.484 176.600 0.018 0.000 0.986 309 E CA -0.265 56.130 56.400 -0.008 0.000 1.119 309 E CB 0.424 30.115 29.700 -0.016 0.000 1.046 309 E HN 0.338 nan 8.360 nan 0.000 0.474 310 D N 1.372 121.799 120.400 0.045 0.000 2.336 310 D HA 0.035 4.728 4.640 0.087 0.000 0.249 310 D C 0.686 177.039 176.300 0.088 0.000 1.213 310 D CA -0.276 53.774 54.000 0.084 0.000 0.870 310 D CB 1.057 41.966 40.800 0.183 0.000 1.076 310 D HN 0.020 nan 8.370 nan 0.000 0.483 311 L N 3.425 124.687 121.223 0.065 0.000 2.554 311 L HA 0.096 4.488 4.340 0.087 0.000 0.226 311 L C 1.101 178.006 176.870 0.059 0.000 1.137 311 L CA 0.662 55.539 54.840 0.062 0.000 0.863 311 L CB -0.815 41.269 42.059 0.041 0.000 0.985 311 L HN 0.299 nan 8.230 nan 0.000 0.451 312 K N 1.218 121.655 120.400 0.061 0.000 2.276 312 K HA 0.143 4.516 4.320 0.087 0.000 0.259 312 K C -2.074 174.552 176.600 0.043 0.000 1.001 312 K CA -1.575 54.743 56.287 0.051 0.000 0.927 312 K CB -0.067 32.467 32.500 0.055 0.000 0.969 312 K HN -0.053 nan 8.250 nan 0.000 0.490 313 P HA -0.057 nan 4.420 nan 0.000 0.272 313 P C 0.759 178.030 177.300 -0.049 0.000 1.240 313 P CA -0.381 62.730 63.100 0.017 0.000 0.791 313 P CB 0.482 32.202 31.700 0.033 0.000 0.978 314 L N 0.305 121.442 121.223 -0.144 0.000 2.034 314 L HA -0.147 4.245 4.340 0.087 0.000 0.217 314 L C 0.985 177.733 176.870 -0.203 0.000 1.077 314 L CA 2.077 56.733 54.840 -0.306 0.000 0.769 314 L CB -1.485 40.178 42.059 -0.659 0.000 0.890 314 L HN 0.576 nan 8.230 nan 0.000 0.435 315 D N -3.283 117.067 120.400 -0.083 0.000 2.780 315 D HA 0.188 4.881 4.640 0.087 0.000 0.242 315 D C 0.946 177.325 176.300 0.132 0.000 1.135 315 D CA 0.405 54.457 54.000 0.086 0.000 0.859 315 D CB 1.509 42.453 40.800 0.239 0.000 1.530 315 D HN 0.027 nan 8.370 nan 0.000 0.493 316 S N 2.476 118.264 115.700 0.147 0.000 2.447 316 S HA -0.112 4.411 4.470 0.087 0.000 0.233 316 S C 1.058 175.726 174.600 0.113 0.000 1.006 316 S CA 0.876 59.145 58.200 0.116 0.000 0.957 316 S CB -0.079 63.186 63.200 0.109 0.000 0.773 316 S HN 0.632 nan 8.310 nan 0.000 0.507 317 E N -0.476 119.837 120.200 0.190 0.000 2.465 317 E HA 0.223 4.625 4.350 0.087 0.000 0.209 317 E C 0.317 176.889 176.600 -0.047 0.000 0.951 317 E CA -0.307 56.147 56.400 0.090 0.000 0.997 317 E CB 0.731 30.529 29.700 0.164 0.000 1.025 317 E HN 0.515 nan 8.360 nan 0.000 0.500 318 C N 2.270 121.667 119.300 0.163 0.000 2.596 318 C HA -0.022 4.490 4.460 0.087 0.000 0.414 318 C C 1.400 176.389 174.990 -0.002 0.000 1.396 318 C CA -0.119 59.016 59.018 0.194 0.000 1.698 318 C CB -0.273 27.703 27.740 0.394 0.000 2.572 318 C HN 0.445 nan 8.230 nan 0.000 0.604 319 H N 3.875 123.081 119.070 0.226 0.000 2.526 319 H HA 0.098 4.704 4.556 0.084 0.000 0.274 319 H C 1.418 176.839 175.328 0.155 0.000 0.999 319 H CA 0.568 56.712 56.048 0.159 0.000 1.157 319 H CB -0.600 29.238 29.762 0.125 0.000 1.407 319 H HN 0.897 nan 8.280 nan 0.000 0.568 320 C N 0.131 119.595 119.300 0.272 0.000 2.705 320 C HA 0.502 5.014 4.460 0.087 0.000 0.382 320 C C 2.285 177.406 174.990 0.218 0.000 1.322 320 C CA 0.031 59.196 59.018 0.244 0.000 2.290 320 C CB 0.651 28.552 27.740 0.269 0.000 2.650 320 C HN 0.445 nan 8.230 nan 0.000 0.695 321 A N 1.742 124.686 122.820 0.208 0.000 2.019 321 A HA -0.001 4.371 4.320 0.087 0.000 0.219 321 A C 2.055 179.789 177.584 0.250 0.000 1.164 321 A CA 2.062 54.213 52.037 0.190 0.000 0.644 321 A CB -0.825 18.298 19.000 0.204 0.000 0.805 321 A HN 1.022 nan 8.150 nan 0.000 0.449 322 V N -1.215 118.908 119.914 0.348 0.000 2.358 322 V HA -0.271 3.901 4.120 0.087 0.000 0.246 322 V C 2.486 178.784 176.094 0.341 0.000 1.047 322 V CA 1.974 64.568 62.300 0.490 0.000 1.035 322 V CB -0.973 31.082 31.823 0.388 0.000 0.658 322 V HN 0.687 nan 8.190 nan 0.000 0.452 323 C N -0.498 118.941 119.300 0.232 0.000 2.448 323 C HA -0.092 4.421 4.460 0.087 0.000 0.280 323 C C 2.700 177.738 174.990 0.080 0.000 1.398 323 C CA 0.798 59.902 59.018 0.143 0.000 1.774 323 C CB -0.984 26.849 27.740 0.155 0.000 1.888 323 C HN 0.639 nan 8.230 nan 0.000 0.519 324 Q N 0.617 120.454 119.800 0.061 0.000 2.297 324 Q HA -0.114 4.278 4.340 0.087 0.000 0.204 324 Q C 1.677 177.594 176.000 -0.138 0.000 0.962 324 Q CA 1.322 57.116 55.803 -0.016 0.000 0.879 324 Q CB 0.157 28.892 28.738 -0.005 0.000 0.947 324 Q HN 0.660 nan 8.270 nan 0.000 0.462 325 K N -1.831 118.419 120.400 -0.250 0.000 2.462 325 K HA 0.147 4.519 4.320 0.087 0.000 0.201 325 K C -0.196 175.968 176.600 -0.727 0.000 1.268 325 K CA -0.090 55.793 56.287 -0.673 0.000 0.933 325 K CB 0.990 32.665 32.500 -1.375 0.000 1.162 325 K HN 0.030 nan 8.250 nan 0.000 0.527 326 W N 1.958 123.291 121.300 0.055 0.000 2.781 326 W HA 0.367 5.052 4.660 0.042 0.000 0.345 326 W C 0.171 176.737 176.519 0.077 0.000 1.085 326 W CA -1.012 56.382 57.345 0.083 0.000 1.198 326 W CB 1.508 31.088 29.460 0.200 0.000 1.423 326 W HN -0.106 nan 8.180 nan 0.000 0.532 327 S N 0.731 116.630 115.700 0.331 0.000 2.672 327 S HA 0.399 4.921 4.470 0.087 0.000 0.276 327 S C 1.006 175.726 174.600 0.200 0.000 1.207 327 S CA -0.542 57.782 58.200 0.206 0.000 1.002 327 S CB 2.064 65.364 63.200 0.167 0.000 0.998 327 S HN 0.488 nan 8.310 nan 0.000 0.542 328 R N 0.774 121.333 120.500 0.099 0.000 2.103 328 R HA -0.144 4.249 4.340 0.087 0.000 0.242 328 R C 2.565 178.944 176.300 0.132 0.000 1.142 328 R CA 1.649 57.772 56.100 0.037 0.000 0.960 328 R CB -1.091 29.202 30.300 -0.012 0.000 0.858 328 R HN 0.844 nan 8.270 nan 0.000 0.439 329 A N 0.238 123.157 122.820 0.166 0.000 1.908 329 A HA -0.239 4.133 4.320 0.087 0.000 0.218 329 A C 1.999 179.755 177.584 0.287 0.000 1.181 329 A CA 1.446 53.595 52.037 0.187 0.000 0.627 329 A CB -0.708 18.377 19.000 0.143 0.000 0.818 329 A HN 0.485 nan 8.150 nan 0.000 0.445 330 Y N 0.373 120.771 120.300 0.164 0.000 2.220 330 Y HA -0.078 4.519 4.550 0.079 0.000 0.291 330 Y C 1.959 177.951 175.900 0.153 0.000 1.129 330 Y CA 1.402 59.612 58.100 0.183 0.000 1.161 330 Y CB -0.276 38.303 38.460 0.198 0.000 0.997 330 Y HN 0.259 nan 8.280 nan 0.000 0.522 331 I N -0.502 120.083 120.570 0.026 0.000 2.315 331 I HA -0.305 3.918 4.170 0.087 0.000 0.248 331 I C 2.389 178.445 176.117 -0.101 0.000 1.117 331 I CA 1.714 62.923 61.300 -0.150 0.000 1.404 331 I CB -0.630 37.324 38.000 -0.076 0.000 1.071 331 I HN 0.287 nan 8.210 nan 0.000 0.419 332 H N 0.569 119.603 119.070 -0.061 0.000 2.319 332 H HA -0.324 4.284 4.556 0.086 0.000 0.297 332 H C 2.375 177.687 175.328 -0.028 0.000 1.097 332 H CA 2.566 58.604 56.048 -0.016 0.000 1.285 332 H CB -0.222 29.592 29.762 0.086 0.000 1.368 332 H HN 0.416 nan 8.280 nan 0.000 0.495 333 H N -0.532 118.538 119.070 -0.001 0.000 2.319 333 H HA -0.118 4.489 4.556 0.085 0.000 0.299 333 H C 2.046 177.249 175.328 -0.209 0.000 1.092 333 H CA 1.899 57.895 56.048 -0.085 0.000 1.302 333 H CB -0.505 29.265 29.762 0.013 0.000 1.373 333 H HN 0.333 nan 8.280 nan 0.000 0.497 334 L N 0.387 121.271 121.223 -0.566 0.000 2.012 334 L HA -0.185 4.207 4.340 0.087 0.000 0.210 334 L C 2.451 179.069 176.870 -0.419 0.000 1.073 334 L CA 1.375 55.862 54.840 -0.590 0.000 0.748 334 L CB -0.955 40.776 42.059 -0.547 0.000 0.891 334 L HN 0.456 nan 8.230 nan 0.000 0.431 335 I N -0.939 119.433 120.570 -0.330 0.000 2.252 335 I HA -0.236 3.986 4.170 0.087 0.000 0.245 335 I C 2.589 178.551 176.117 -0.259 0.000 1.102 335 I CA 1.087 62.234 61.300 -0.255 0.000 1.385 335 I CB -0.972 36.904 38.000 -0.206 0.000 1.064 335 I HN 0.345 nan 8.210 nan 0.000 0.414 336 R N 0.758 121.063 120.500 -0.324 0.000 2.120 336 R HA -0.073 4.320 4.340 0.087 0.000 0.234 336 R C 2.049 178.213 176.300 -0.226 0.000 1.123 336 R CA 1.391 57.326 56.100 -0.275 0.000 0.975 336 R CB -0.246 29.858 30.300 -0.327 0.000 0.866 336 R HN 0.325 nan 8.270 nan 0.000 0.446 337 A N 0.033 122.670 122.820 -0.306 0.000 2.208 337 A HA 0.171 4.544 4.320 0.087 0.000 0.209 337 A C 1.348 178.813 177.584 -0.199 0.000 1.161 337 A CA 0.787 52.666 52.037 -0.263 0.000 0.782 337 A CB -0.064 18.683 19.000 -0.422 0.000 0.816 337 A HN 0.436 nan 8.150 nan 0.000 0.477 338 G N -0.326 108.358 108.800 -0.194 0.000 2.198 338 G HA2 -0.219 3.794 3.960 0.087 0.000 0.260 338 G HA3 -0.219 3.794 3.960 0.087 0.000 0.260 338 G C -0.203 174.610 174.900 -0.146 0.000 1.025 338 G CA 0.312 45.324 45.100 -0.147 0.000 0.769 338 G HN 0.488 nan 8.290 nan 0.000 0.507 339 E N -0.517 119.568 120.200 -0.192 0.000 2.338 339 E HA 0.333 4.735 4.350 0.087 0.000 0.272 339 E C 1.875 178.384 176.600 -0.152 0.000 1.029 339 E CA -0.598 55.698 56.400 -0.173 0.000 0.872 339 E CB 0.689 30.255 29.700 -0.224 0.000 1.015 339 E HN 0.307 nan 8.360 nan 0.000 0.417 340 I N 2.312 122.815 120.570 -0.113 0.000 2.194 340 I HA -0.322 3.900 4.170 0.087 0.000 0.246 340 I C 2.219 178.265 176.117 -0.118 0.000 1.093 340 I CA 0.859 62.101 61.300 -0.098 0.000 1.355 340 I CB -0.211 37.747 38.000 -0.069 0.000 1.046 340 I HN 0.419 nan 8.210 nan 0.000 0.413 341 L N 1.204 122.344 121.223 -0.139 0.000 2.131 341 L HA -0.084 4.309 4.340 0.087 0.000 0.210 341 L C 2.289 179.021 176.870 -0.230 0.000 1.092 341 L CA 2.003 56.736 54.840 -0.177 0.000 0.759 341 L CB -1.067 40.885 42.059 -0.179 0.000 0.903 341 L HN 0.174 nan 8.230 nan 0.000 0.435 342 G N -0.997 107.655 108.800 -0.246 0.000 2.421 342 G HA2 -0.275 3.737 3.960 0.087 0.000 0.216 342 G HA3 -0.275 3.737 3.960 0.087 0.000 0.216 342 G C 1.623 176.421 174.900 -0.169 0.000 1.171 342 G CA 0.800 45.752 45.100 -0.246 0.000 0.775 342 G HN 0.613 nan 8.290 nan 0.000 0.543 343 A N 0.645 123.384 122.820 -0.135 0.000 1.908 343 A HA -0.028 4.344 4.320 0.087 0.000 0.218 343 A C 2.486 180.026 177.584 -0.074 0.000 1.181 343 A CA 1.997 53.978 52.037 -0.094 0.000 0.627 343 A CB -0.387 18.565 19.000 -0.080 0.000 0.818 343 A HN 0.399 nan 8.150 nan 0.000 0.445 344 M N -1.270 118.279 119.600 -0.086 0.000 2.086 344 M HA -0.136 4.396 4.480 0.087 0.000 0.261 344 M C 2.005 178.273 176.300 -0.052 0.000 1.067 344 M CA 1.276 56.538 55.300 -0.063 0.000 1.116 344 M CB -0.440 32.115 32.600 -0.075 0.000 1.348 344 M HN 0.316 nan 8.290 nan 0.000 0.407 345 L N -0.224 120.934 121.223 -0.107 0.000 2.056 345 L HA -0.120 4.272 4.340 0.087 0.000 0.207 345 L C 2.444 179.323 176.870 0.015 0.000 1.078 345 L CA 1.740 56.536 54.840 -0.073 0.000 0.749 345 L CB -0.864 41.079 42.059 -0.194 0.000 0.901 345 L HN 0.348 nan 8.230 nan 0.000 0.433 346 M N -1.382 118.204 119.600 -0.024 0.000 2.159 346 M HA -0.151 4.381 4.480 0.087 0.000 0.263 346 M C 2.149 178.494 176.300 0.074 0.000 1.063 346 M CA 1.572 56.883 55.300 0.019 0.000 1.110 346 M CB -1.416 31.159 32.600 -0.041 0.000 1.374 346 M HN 0.235 nan 8.290 nan 0.000 0.411 347 T N -0.103 114.472 114.554 0.035 0.000 2.777 347 T HA -0.159 4.243 4.350 0.087 0.000 0.266 347 T C 1.755 176.495 174.700 0.068 0.000 1.040 347 T CA 1.515 63.639 62.100 0.040 0.000 1.141 347 T CB -0.166 68.708 68.868 0.009 0.000 0.868 347 T HN 0.470 nan 8.240 nan 0.000 0.444 348 E N 0.234 120.484 120.200 0.085 0.000 2.058 348 E HA -0.266 4.136 4.350 0.087 0.000 0.194 348 E C 2.080 178.770 176.600 0.149 0.000 0.997 348 E CA 1.448 57.916 56.400 0.114 0.000 0.801 348 E CB -0.129 29.651 29.700 0.132 0.000 0.746 348 E HN 0.671 nan 8.360 nan 0.000 0.450 349 H N 0.461 119.597 119.070 0.111 0.000 2.321 349 H HA -0.085 4.521 4.556 0.083 0.000 0.300 349 H C 1.887 177.322 175.328 0.178 0.000 1.087 349 H CA 2.331 58.463 56.048 0.140 0.000 1.319 349 H CB -0.155 29.669 29.762 0.103 0.000 1.379 349 H HN 0.127 nan 8.280 nan 0.000 0.501 350 N N 0.291 119.002 118.700 0.019 0.000 2.120 350 N HA -0.121 4.671 4.740 0.087 0.000 0.188 350 N C 1.885 177.418 175.510 0.037 0.000 1.024 350 N CA 1.277 54.361 53.050 0.057 0.000 0.852 350 N CB -0.184 38.422 38.487 0.198 0.000 1.003 350 N HN 0.372 nan 8.380 nan 0.000 0.424 351 I N 1.015 121.595 120.570 0.018 0.000 2.315 351 I HA -0.116 4.106 4.170 0.087 0.000 0.248 351 I C 2.149 178.312 176.117 0.077 0.000 1.117 351 I CA 0.574 61.892 61.300 0.031 0.000 1.404 351 I CB -1.384 36.650 38.000 0.056 0.000 1.071 351 I HN 0.012 nan 8.210 nan 0.000 0.419 352 A N 0.440 123.298 122.820 0.063 0.000 1.933 352 A HA -0.253 4.120 4.320 0.087 0.000 0.218 352 A C 2.303 179.915 177.584 0.047 0.000 1.175 352 A CA 1.222 53.306 52.037 0.077 0.000 0.628 352 A CB -1.020 18.045 19.000 0.107 0.000 0.814 352 A HN 0.375 nan 8.150 nan 0.000 0.444 353 F N -0.771 119.068 119.950 -0.184 0.000 2.069 353 F HA -0.219 4.358 4.527 0.083 0.000 0.298 353 F C 2.133 177.827 175.800 -0.177 0.000 1.113 353 F CA 1.956 59.815 58.000 -0.235 0.000 1.214 353 F CB -0.427 38.336 39.000 -0.396 0.000 0.978 353 F HN 0.289 nan 8.300 nan 0.000 0.474 354 Y N 0.937 121.095 120.300 -0.236 0.000 2.165 354 Y HA -0.276 4.327 4.550 0.087 0.000 0.286 354 Y C 2.635 178.355 175.900 -0.299 0.000 1.155 354 Y CA 1.912 59.750 58.100 -0.436 0.000 1.164 354 Y CB -0.822 37.217 38.460 -0.700 0.000 0.978 354 Y HN 0.170 nan 8.280 nan 0.000 0.513 355 Q N -0.047 119.762 119.800 0.015 0.000 2.119 355 Q HA -0.199 4.194 4.340 0.087 0.000 0.201 355 Q C 2.122 178.113 176.000 -0.016 0.000 0.972 355 Q CA 1.449 57.280 55.803 0.047 0.000 0.847 355 Q CB -0.467 28.333 28.738 0.104 0.000 0.903 355 Q HN 0.633 nan 8.270 nan 0.000 0.433 356 Q N 0.237 120.012 119.800 -0.042 0.000 2.119 356 Q HA -0.124 4.268 4.340 0.087 0.000 0.201 356 Q C 2.129 178.119 176.000 -0.017 0.000 0.972 356 Q CA 0.812 56.625 55.803 0.017 0.000 0.847 356 Q CB -0.161 28.664 28.738 0.144 0.000 0.903 356 Q HN 0.186 nan 8.270 nan 0.000 0.433 357 L N 0.215 121.319 121.223 -0.199 0.000 2.012 357 L HA -0.203 4.190 4.340 0.087 0.000 0.210 357 L C 1.998 178.764 176.870 -0.173 0.000 1.073 357 L CA 1.769 56.506 54.840 -0.171 0.000 0.748 357 L CB -0.341 41.389 42.059 -0.549 0.000 0.891 357 L HN 0.216 nan 8.230 nan 0.000 0.431 358 M N -1.020 118.483 119.600 -0.163 0.000 2.159 358 M HA -0.176 4.356 4.480 0.087 0.000 0.263 358 M C 2.329 178.564 176.300 -0.109 0.000 1.063 358 M CA 1.565 56.803 55.300 -0.103 0.000 1.110 358 M CB -1.487 31.117 32.600 0.006 0.000 1.374 358 M HN 0.414 nan 8.290 nan 0.000 0.411 359 Q N 0.979 120.727 119.800 -0.088 0.000 2.084 359 Q HA -0.105 4.287 4.340 0.087 0.000 0.202 359 Q C 1.895 177.788 176.000 -0.178 0.000 0.978 359 Q CA 1.772 57.518 55.803 -0.095 0.000 0.844 359 Q CB -0.072 28.637 28.738 -0.049 0.000 0.898 359 Q HN 0.464 nan 8.270 nan 0.000 0.426 360 K N -0.347 119.907 120.400 -0.243 0.000 2.097 360 K HA -0.079 4.293 4.320 0.087 0.000 0.206 360 K C 2.058 178.241 176.600 -0.695 0.000 1.049 360 K CA 1.365 57.370 56.287 -0.469 0.000 0.933 360 K CB -0.144 32.038 32.500 -0.529 0.000 0.717 360 K HN 0.271 nan 8.250 nan 0.000 0.442 361 I N 0.786 121.033 120.570 -0.538 0.000 2.142 361 I HA -0.292 3.930 4.170 0.087 0.000 0.240 361 I C 2.431 178.336 176.117 -0.354 0.000 1.078 361 I CA 1.301 62.345 61.300 -0.426 0.000 1.343 361 I CB -0.205 37.637 38.000 -0.264 0.000 1.046 361 I HN 0.136 nan 8.210 nan 0.000 0.405 362 R N 0.588 120.937 120.500 -0.251 0.000 2.083 362 R HA -0.181 4.211 4.340 0.087 0.000 0.237 362 R C 1.936 178.136 176.300 -0.167 0.000 1.137 362 R CA 1.730 57.719 56.100 -0.184 0.000 0.951 362 R CB -0.456 29.774 30.300 -0.116 0.000 0.851 362 R HN 0.380 nan 8.270 nan 0.000 0.434 363 D N 0.127 120.423 120.400 -0.174 0.000 2.117 363 D HA -0.126 4.566 4.640 0.087 0.000 0.197 363 D C 2.074 178.300 176.300 -0.124 0.000 0.987 363 D CA 1.852 55.769 54.000 -0.138 0.000 0.829 363 D CB -0.249 40.466 40.800 -0.141 0.000 0.961 363 D HN 0.228 nan 8.370 nan 0.000 0.460 364 S N 0.213 115.812 115.700 -0.169 0.000 2.383 364 S HA -0.078 4.444 4.470 0.087 0.000 0.227 364 S C 2.265 176.879 174.600 0.023 0.000 1.026 364 S CA 0.416 58.582 58.200 -0.057 0.000 0.981 364 S CB -0.581 62.593 63.200 -0.045 0.000 0.818 364 S HN 0.227 nan 8.310 nan 0.000 0.472 365 I N 2.045 122.586 120.570 -0.049 0.000 2.179 365 I HA -0.149 4.073 4.170 0.087 0.000 0.242 365 I C 2.720 178.816 176.117 -0.034 0.000 1.088 365 I CA 1.308 62.580 61.300 -0.047 0.000 1.357 365 I CB -0.629 37.252 38.000 -0.198 0.000 1.051 365 I HN 0.287 nan 8.210 nan 0.000 0.409 366 S N 0.130 115.793 115.700 -0.061 0.000 2.402 366 S HA -0.212 4.311 4.470 0.087 0.000 0.233 366 S C 1.633 176.217 174.600 -0.028 0.000 1.030 366 S CA 1.390 59.560 58.200 -0.049 0.000 1.003 366 S CB -0.309 62.855 63.200 -0.059 0.000 0.813 366 S HN 0.500 nan 8.310 nan 0.000 0.477 367 E N -0.312 119.878 120.200 -0.018 0.000 2.481 367 E HA 0.262 4.664 4.350 0.087 0.000 0.198 367 E C 0.974 177.585 176.600 0.017 0.000 1.027 367 E CA 0.127 56.525 56.400 -0.004 0.000 0.900 367 E CB 0.346 30.041 29.700 -0.009 0.000 0.993 367 E HN 0.472 nan 8.360 nan 0.000 0.482 368 G N 2.994 111.815 108.800 0.034 0.000 2.221 368 G HA2 -0.342 3.670 3.960 0.087 0.000 0.265 368 G HA3 -0.342 3.670 3.960 0.087 0.000 0.265 368 G C 0.527 175.471 174.900 0.073 0.000 1.041 368 G CA 0.748 45.881 45.100 0.054 0.000 0.807 368 G HN 0.415 nan 8.290 nan 0.000 0.502 369 R N -1.556 119.003 120.500 0.097 0.000 2.642 369 R HA 0.471 4.863 4.340 0.087 0.000 0.435 369 R C 1.258 177.662 176.300 0.173 0.000 1.046 369 R CA -0.184 55.977 56.100 0.102 0.000 1.103 369 R CB -0.176 30.168 30.300 0.073 0.000 1.425 369 R HN 0.261 nan 8.270 nan 0.000 0.586 370 F N 1.522 121.505 119.950 0.055 0.000 2.163 370 F HA 0.097 4.676 4.527 0.087 0.000 0.297 370 F C 1.705 177.590 175.800 0.141 0.000 1.094 370 F CA 1.293 59.353 58.000 0.100 0.000 1.290 370 F CB 0.104 39.133 39.000 0.048 0.000 1.017 370 F HN 0.031 nan 8.300 nan 0.000 0.483 371 S N 0.007 115.618 115.700 -0.148 0.000 2.382 371 S HA -0.241 4.281 4.470 0.087 0.000 0.228 371 S C 1.859 176.352 174.600 -0.179 0.000 1.027 371 S CA 1.363 59.406 58.200 -0.262 0.000 0.991 371 S CB -0.391 62.754 63.200 -0.091 0.000 0.823 371 S HN 0.468 nan 8.310 nan 0.000 0.469 372 Q N 0.796 120.562 119.800 -0.057 0.000 2.079 372 Q HA -0.038 4.354 4.340 0.087 0.000 0.200 372 Q C 1.732 177.722 176.000 -0.017 0.000 0.974 372 Q CA 1.423 57.212 55.803 -0.023 0.000 0.840 372 Q CB -0.652 28.099 28.738 0.022 0.000 0.898 372 Q HN 0.521 nan 8.270 nan 0.000 0.430 373 F N 0.441 120.334 119.950 -0.096 0.000 2.095 373 F HA -0.193 4.386 4.527 0.087 0.000 0.298 373 F C 1.895 177.650 175.800 -0.074 0.000 1.104 373 F CA 1.906 59.870 58.000 -0.059 0.000 1.232 373 F CB -0.778 38.231 39.000 0.015 0.000 0.987 373 F HN 0.134 nan 8.300 nan 0.000 0.475 374 A N 0.003 122.609 122.820 -0.356 0.000 1.902 374 A HA -0.282 4.090 4.320 0.087 0.000 0.217 374 A C 2.268 179.725 177.584 -0.212 0.000 1.181 374 A CA 1.825 53.632 52.037 -0.384 0.000 0.623 374 A CB -1.153 17.538 19.000 -0.514 0.000 0.818 374 A HN 0.665 nan 8.150 nan 0.000 0.443 375 Q N -0.453 119.244 119.800 -0.171 0.000 2.050 375 Q HA -0.244 4.148 4.340 0.087 0.000 0.202 375 Q C 1.285 177.226 176.000 -0.099 0.000 0.980 375 Q CA 1.982 57.730 55.803 -0.091 0.000 0.840 375 Q CB -0.206 28.492 28.738 -0.066 0.000 0.898 375 Q HN 0.589 nan 8.270 nan 0.000 0.424 376 D N -0.062 120.255 120.400 -0.139 0.000 2.117 376 D HA -0.144 4.548 4.640 0.087 0.000 0.198 376 D C 1.569 177.762 176.300 -0.178 0.000 0.982 376 D CA 0.931 54.853 54.000 -0.131 0.000 0.828 376 D CB -0.448 40.287 40.800 -0.108 0.000 0.967 376 D HN 0.312 nan 8.370 nan 0.000 0.464 377 F N 2.073 121.744 119.950 -0.465 0.000 2.069 377 F HA -0.169 4.410 4.527 0.086 0.000 0.298 377 F C 2.283 177.938 175.800 -0.241 0.000 1.113 377 F CA 1.562 59.300 58.000 -0.436 0.000 1.214 377 F CB -0.047 38.491 39.000 -0.771 0.000 0.978 377 F HN -0.216 nan 8.300 nan 0.000 0.474 378 R N 0.298 120.606 120.500 -0.321 0.000 2.081 378 R HA -0.107 4.285 4.340 0.087 0.000 0.235 378 R C 2.492 178.674 176.300 -0.195 0.000 1.131 378 R CA 1.157 57.031 56.100 -0.377 0.000 0.960 378 R CB -0.957 29.363 30.300 0.035 0.000 0.856 378 R HN 0.440 nan 8.270 nan 0.000 0.436 379 A N 1.265 124.034 122.820 -0.086 0.000 1.908 379 A HA -0.236 4.137 4.320 0.087 0.000 0.218 379 A C 2.147 179.704 177.584 -0.045 0.000 1.181 379 A CA 1.723 53.750 52.037 -0.017 0.000 0.627 379 A CB -0.420 18.568 19.000 -0.019 0.000 0.818 379 A HN 0.272 nan 8.150 nan 0.000 0.445 380 R N -2.733 117.696 120.500 -0.119 0.000 2.080 380 R HA -0.043 4.349 4.340 0.087 0.000 0.222 380 R C 2.057 178.288 176.300 -0.115 0.000 1.107 380 R CA 1.162 57.215 56.100 -0.078 0.000 0.980 380 R CB -0.472 29.807 30.300 -0.036 0.000 0.879 380 R HN 0.504 nan 8.270 nan 0.000 0.439 381 Y N -0.171 119.835 120.300 -0.489 0.000 2.274 381 Y HA -0.126 4.476 4.550 0.086 0.000 0.290 381 Y C 0.858 176.568 175.900 -0.315 0.000 1.145 381 Y CA 1.503 59.266 58.100 -0.562 0.000 1.203 381 Y CB 0.131 37.833 38.460 -1.263 0.000 0.984 381 Y HN 0.050 nan 8.280 nan 0.000 0.533 382 F N -0.416 119.492 119.950 -0.070 0.000 2.727 382 F HA 0.388 4.968 4.527 0.088 0.000 0.302 382 F C 1.545 177.301 175.800 -0.072 0.000 1.097 382 F CA -0.364 57.597 58.000 -0.065 0.000 1.330 382 F CB -1.275 37.724 39.000 -0.001 0.000 1.084 382 F HN -0.013 nan 8.300 nan 0.000 0.578 383 A N 0.000 122.861 122.820 0.068 0.000 2.254 383 A HA 0.000 4.372 4.320 0.087 0.000 0.244 383 A CA 0.000 52.060 52.037 0.038 0.000 0.836 383 A CB 0.000 19.007 19.000 0.012 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486