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 3lws_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRLRTSFQQT TGQISGHGKR NVGVLKTAFA AVADEXASDQ YGTGAIIEPF DATA SEQUENCE EQKFADVLGX DDAVFFPSGT XAQQVALRIW SDETDNRTVA YHPLCHLEIH DATA SEQUENCE EQDGLKELHP IETILVGAAD RLXTLDEIKA LPDIACLLLE LPQREIGGVA DATA SEQUENCE PAFSELETIS RYCRERGIRL HLDGARLFEX LPYYEKTAAE IAGLFDSIYI DATA SEQUENCE SFYXGLGGIA GAILAGPAAF CQTARIWKRR YGGDLISLYP YIVSADYYYE DATA SEQUENCE LRKDRXGQYY EQAKQLAEQF NALPGVHTTP EVPVSNXFHL HFDGQAADIS DATA SEQUENCE PKLEQVQEET GLGFVGYLVD KDGYCSTEIS VGDAYGELDQ QTRDAGFARL DATA SEQUENCE RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.525 175.510 0.025 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 R N -0.155 120.356 120.500 0.019 0.000 2.083 3 R HA -0.034 4.326 4.340 0.032 0.000 0.237 3 R C 1.986 178.308 176.300 0.037 0.000 1.137 3 R CA 2.053 58.167 56.100 0.023 0.000 0.951 3 R CB -1.723 28.584 30.300 0.010 0.000 0.851 3 R HN 0.595 nan 8.270 nan 0.000 0.434 4 L N 0.399 121.640 121.223 0.031 0.000 1.976 4 L HA -0.090 4.269 4.340 0.032 0.000 0.209 4 L C 2.636 179.561 176.870 0.093 0.000 1.071 4 L CA 2.610 57.477 54.840 0.045 0.000 0.746 4 L CB -0.932 41.130 42.059 0.004 0.000 0.890 4 L HN 0.324 nan 8.230 nan 0.000 0.432 5 R N -1.065 119.482 120.500 0.080 0.000 2.091 5 R HA -0.149 4.210 4.340 0.032 0.000 0.238 5 R C 2.330 178.721 176.300 0.152 0.000 1.136 5 R CA 1.889 58.057 56.100 0.115 0.000 0.959 5 R CB -1.490 28.855 30.300 0.075 0.000 0.856 5 R HN 0.747 nan 8.270 nan 0.000 0.437 6 T N 0.262 114.877 114.554 0.101 0.000 2.665 6 T HA -0.221 4.148 4.350 0.032 0.000 0.268 6 T C 2.061 176.822 174.700 0.101 0.000 1.035 6 T CA 2.217 64.368 62.100 0.086 0.000 1.151 6 T CB -0.600 68.301 68.868 0.055 0.000 0.862 6 T HN 0.713 nan 8.240 nan 0.000 0.438 7 S N 0.823 116.589 115.700 0.111 0.000 2.419 7 S HA -0.071 4.418 4.470 0.032 0.000 0.233 7 S C 1.837 176.523 174.600 0.145 0.000 1.016 7 S CA 0.735 59.000 58.200 0.107 0.000 0.974 7 S CB -0.768 62.492 63.200 0.101 0.000 0.786 7 S HN 0.503 nan 8.310 nan 0.000 0.492 8 F N 2.376 122.350 119.950 0.039 0.000 2.234 8 F HA 0.102 4.650 4.527 0.034 0.000 0.296 8 F C 2.657 178.477 175.800 0.033 0.000 1.089 8 F CA 1.074 59.100 58.000 0.042 0.000 1.343 8 F CB -0.262 38.770 39.000 0.053 0.000 1.040 8 F HN 0.104 nan 8.300 nan 0.000 0.498 9 Q N 0.252 120.162 119.800 0.183 0.000 2.124 9 Q HA -0.218 4.141 4.340 0.032 0.000 0.202 9 Q C 1.585 177.574 176.000 -0.018 0.000 0.977 9 Q CA 1.452 57.302 55.803 0.078 0.000 0.850 9 Q CB -0.646 28.154 28.738 0.103 0.000 0.901 9 Q HN 0.593 nan 8.270 nan 0.000 0.429 10 Q N 1.209 121.005 119.800 -0.006 0.000 2.282 10 Q HA 0.035 4.394 4.340 0.032 0.000 0.205 10 Q C 0.196 176.162 176.000 -0.057 0.000 0.915 10 Q CA 0.033 55.824 55.803 -0.020 0.000 0.949 10 Q CB 0.188 28.930 28.738 0.006 0.000 1.035 10 Q HN 0.310 nan 8.270 nan 0.000 0.484 11 T N -2.965 111.512 114.554 -0.128 0.000 2.918 11 T HA 0.210 4.579 4.350 0.032 0.000 0.283 11 T C 1.219 175.828 174.700 -0.151 0.000 1.001 11 T CA -0.299 61.704 62.100 -0.162 0.000 1.041 11 T CB 1.633 70.331 68.868 -0.284 0.000 1.028 11 T HN 0.151 nan 8.240 nan 0.000 0.511 12 T N -2.243 112.238 114.554 -0.122 0.000 3.040 12 T HA 0.507 4.876 4.350 0.032 0.000 0.250 12 T C 0.785 175.423 174.700 -0.104 0.000 1.058 12 T CA 0.087 62.133 62.100 -0.091 0.000 0.988 12 T CB -0.138 68.695 68.868 -0.060 0.000 0.993 12 T HN 1.172 nan 8.240 nan 0.000 0.519 13 G N 0.010 108.720 108.800 -0.150 0.000 2.646 13 G HA2 0.598 4.577 3.960 0.032 0.000 0.291 13 G HA3 0.598 4.577 3.960 0.032 0.000 0.291 13 G C -2.331 172.437 174.900 -0.220 0.000 1.445 13 G CA -0.963 44.048 45.100 -0.149 0.000 0.814 13 G HN 0.244 nan 8.290 nan 0.000 0.495 14 Q N -0.709 118.991 119.800 -0.167 0.000 2.416 14 Q HA 0.451 4.810 4.340 0.032 0.000 0.281 14 Q C 1.177 177.174 176.000 -0.006 0.000 1.067 14 Q CA -0.834 54.877 55.803 -0.154 0.000 0.809 14 Q CB 2.671 31.326 28.738 -0.139 0.000 1.418 14 Q HN 0.656 nan 8.270 nan 0.000 0.411 15 I N -2.105 118.493 120.570 0.048 0.000 2.500 15 I HA 0.074 4.263 4.170 0.032 0.000 0.252 15 I C 0.565 176.769 176.117 0.145 0.000 1.142 15 I CA 0.309 61.737 61.300 0.214 0.000 1.451 15 I CB 0.139 38.277 38.000 0.230 0.000 1.093 15 I HN 0.407 nan 8.210 nan 0.000 0.430 16 S N 0.574 116.343 115.700 0.116 0.000 2.638 16 S HA 0.783 5.272 4.470 0.032 0.000 0.298 16 S C 0.287 174.891 174.600 0.006 0.000 1.111 16 S CA 0.018 58.235 58.200 0.027 0.000 1.027 16 S CB 1.470 64.688 63.200 0.029 0.000 1.064 16 S HN 0.938 nan 8.310 nan 0.000 0.525 17 G N 1.069 109.786 108.800 -0.138 0.000 2.693 17 G HA2 -0.153 3.826 3.960 0.032 0.000 0.226 17 G HA3 -0.153 3.826 3.960 0.032 0.000 0.226 17 G C -0.140 174.596 174.900 -0.272 0.000 1.354 17 G CA 0.089 45.067 45.100 -0.204 0.000 0.873 17 G HN 0.928 nan 8.290 nan 0.000 0.562 18 H N 1.014 120.082 119.070 -0.004 0.000 2.755 18 H HA 0.443 5.018 4.556 0.032 0.000 0.273 18 H C 1.454 176.799 175.328 0.028 0.000 1.055 18 H CA 1.655 57.704 56.048 0.002 0.000 1.191 18 H CB 0.656 30.416 29.762 -0.002 0.000 1.536 18 H HN 1.997 nan 8.280 nan 0.000 0.529 19 G N 1.015 109.891 108.800 0.127 0.000 2.434 19 G HA2 -0.160 3.819 3.960 0.032 0.000 0.671 19 G HA3 -0.160 3.819 3.960 0.032 0.000 0.671 19 G C -1.117 173.835 174.900 0.087 0.000 1.280 19 G CA -1.104 44.049 45.100 0.089 0.000 0.975 19 G HN 0.062 nan 8.290 nan 0.000 0.510 20 K N -0.003 120.434 120.400 0.063 0.000 2.382 20 K HA 0.366 4.706 4.320 0.032 0.000 0.275 20 K C 1.022 177.660 176.600 0.064 0.000 1.009 20 K CA -0.064 56.260 56.287 0.062 0.000 0.970 20 K CB 0.541 33.067 32.500 0.043 0.000 0.934 20 K HN 0.556 nan 8.250 nan 0.000 0.479 21 R N 3.436 123.975 120.500 0.066 0.000 2.608 21 R HA 0.049 4.408 4.340 0.032 0.000 0.277 21 R C -0.826 175.501 176.300 0.044 0.000 1.341 21 R CA -0.217 55.917 56.100 0.057 0.000 1.199 21 R CB -0.591 29.748 30.300 0.064 0.000 1.156 21 R HN 0.749 nan 8.270 nan 0.000 0.558 22 N N 0.541 119.265 118.700 0.040 0.000 2.761 22 N HA 0.086 4.845 4.740 0.032 0.000 0.283 22 N C 0.491 176.021 175.510 0.032 0.000 1.377 22 N CA -0.924 52.145 53.050 0.033 0.000 0.791 22 N CB 0.568 39.074 38.487 0.031 0.000 1.540 22 N HN -0.083 nan 8.380 nan 0.000 0.539 23 V N -0.004 119.923 119.914 0.022 0.000 2.469 23 V HA -0.100 4.039 4.120 0.032 0.000 0.251 23 V C 2.281 178.391 176.094 0.027 0.000 1.064 23 V CA 2.445 64.753 62.300 0.013 0.000 1.066 23 V CB -1.379 30.442 31.823 -0.004 0.000 0.667 23 V HN 0.896 nan 8.190 nan 0.000 0.461 24 G N -0.158 108.664 108.800 0.036 0.000 2.475 24 G HA2 -0.239 3.741 3.960 0.032 0.000 0.220 24 G HA3 -0.239 3.741 3.960 0.032 0.000 0.220 24 G C 1.645 176.597 174.900 0.087 0.000 1.125 24 G CA 1.258 46.389 45.100 0.051 0.000 0.755 24 G HN 0.413 nan 8.290 nan 0.000 0.565 25 V N 0.446 120.417 119.914 0.096 0.000 2.332 25 V HA -0.180 3.959 4.120 0.032 0.000 0.248 25 V C 2.677 178.914 176.094 0.238 0.000 1.055 25 V CA 1.833 64.224 62.300 0.152 0.000 1.038 25 V CB -0.452 31.393 31.823 0.037 0.000 0.651 25 V HN 0.376 nan 8.190 nan 0.000 0.450 26 L N -0.158 121.159 121.223 0.158 0.000 2.044 26 L HA -0.085 4.275 4.340 0.032 0.000 0.205 26 L C 2.426 179.395 176.870 0.166 0.000 1.075 26 L CA 1.891 56.839 54.840 0.179 0.000 0.747 26 L CB -0.670 41.417 42.059 0.048 0.000 0.903 26 L HN 0.183 nan 8.230 nan 0.000 0.435 27 K N -1.196 119.248 120.400 0.073 0.000 2.063 27 K HA -0.161 4.178 4.320 0.032 0.000 0.208 27 K C 1.883 178.507 176.600 0.040 0.000 1.048 27 K CA 1.943 58.261 56.287 0.052 0.000 0.928 27 K CB -0.473 32.037 32.500 0.018 0.000 0.713 27 K HN 0.392 nan 8.250 nan 0.000 0.442 28 T N 1.094 115.656 114.554 0.013 0.000 2.708 28 T HA -0.151 4.218 4.350 0.032 0.000 0.266 28 T C 2.012 176.457 174.700 -0.426 0.000 1.037 28 T CA 1.412 63.452 62.100 -0.100 0.000 1.146 28 T CB -0.276 68.587 68.868 -0.009 0.000 0.865 28 T HN 0.347 nan 8.240 nan 0.000 0.435 29 A N 0.440 122.966 122.820 -0.489 0.000 1.978 29 A HA -0.003 4.336 4.320 0.032 0.000 0.220 29 A C 1.806 179.065 177.584 -0.541 0.000 1.170 29 A CA 1.317 52.805 52.037 -0.914 0.000 0.636 29 A CB -0.789 17.984 19.000 -0.377 0.000 0.810 29 A HN 0.514 nan 8.150 nan 0.000 0.448 30 F N -0.902 118.900 119.950 -0.248 0.000 2.754 30 F HA 0.281 4.827 4.527 0.031 0.000 0.297 30 F C 2.423 178.162 175.800 -0.101 0.000 1.122 30 F CA 0.259 58.182 58.000 -0.129 0.000 1.400 30 F CB -0.021 38.937 39.000 -0.071 0.000 1.117 30 F HN 0.227 nan 8.300 nan 0.000 0.587 31 A N 0.023 122.856 122.820 0.021 0.000 2.076 31 A HA -0.023 4.316 4.320 0.032 0.000 0.220 31 A C 2.110 179.701 177.584 0.012 0.000 1.160 31 A CA 1.772 53.820 52.037 0.019 0.000 0.653 31 A CB -0.790 18.208 19.000 -0.004 0.000 0.801 31 A HN 0.240 nan 8.150 nan 0.000 0.455 32 A N -1.083 121.731 122.820 -0.010 0.000 2.470 32 A HA 0.522 4.862 4.320 0.032 0.000 0.251 32 A C 0.288 177.864 177.584 -0.015 0.000 1.245 32 A CA -0.100 51.935 52.037 -0.003 0.000 0.932 32 A CB 0.157 19.163 19.000 0.009 0.000 1.037 32 A HN 0.171 nan 8.150 nan 0.000 0.522 33 V N 1.664 121.567 119.914 -0.019 0.000 2.461 33 V HA 0.471 4.610 4.120 0.032 0.000 0.275 33 V C 0.938 177.038 176.094 0.009 0.000 1.047 33 V CA -0.459 61.822 62.300 -0.032 0.000 0.955 33 V CB 0.719 32.480 31.823 -0.102 0.000 0.988 33 V HN 0.511 nan 8.190 nan 0.000 0.471 34 A N 3.697 126.509 122.820 -0.013 0.000 2.546 34 A HA 0.065 4.405 4.320 0.032 0.000 0.243 34 A C 1.209 178.787 177.584 -0.011 0.000 1.063 34 A CA -0.169 51.861 52.037 -0.012 0.000 0.757 34 A CB -0.112 18.873 19.000 -0.024 0.000 0.991 34 A HN 0.898 nan 8.150 nan 0.000 0.503 35 D N 1.516 121.913 120.400 -0.006 0.000 2.221 35 D HA -0.076 4.583 4.640 0.032 0.000 0.204 35 D C 0.650 176.926 176.300 -0.039 0.000 0.982 35 D CA 1.410 55.402 54.000 -0.013 0.000 0.857 35 D CB 0.134 40.928 40.800 -0.011 0.000 0.934 35 D HN 0.756 nan 8.370 nan 0.000 0.475 39 S N 1.181 116.745 115.700 -0.227 0.000 2.593 39 S HA 0.431 4.921 4.470 0.032 0.000 0.269 39 S C 0.355 174.915 174.600 -0.067 0.000 1.334 39 S CA 0.187 58.259 58.200 -0.214 0.000 1.015 39 S CB 0.160 63.328 63.200 -0.055 0.000 0.912 39 S HN 1.012 nan 8.310 nan 0.000 0.541 40 D N 1.524 121.929 120.400 0.008 0.000 2.354 40 D HA 0.074 4.734 4.640 0.032 0.000 0.238 40 D C -0.287 175.997 176.300 -0.027 0.000 1.250 40 D CA -0.033 53.968 54.000 0.002 0.000 0.911 40 D CB 0.273 41.077 40.800 0.007 0.000 1.163 40 D HN 0.620 nan 8.370 nan 0.000 0.456 41 Q N 0.111 119.891 119.800 -0.032 0.000 2.269 41 Q HA 0.179 4.538 4.340 0.032 0.000 0.263 41 Q C -1.187 174.818 176.000 0.009 0.000 0.983 41 Q CA -0.849 54.901 55.803 -0.089 0.000 0.777 41 Q CB 0.649 29.372 28.738 -0.025 0.000 1.273 41 Q HN 0.409 nan 8.270 nan 0.000 0.440 42 Y N 2.512 122.826 120.300 0.024 0.000 2.950 42 Y HA -0.313 4.255 4.550 0.031 0.000 0.214 42 Y C 1.221 177.127 175.900 0.010 0.000 1.153 42 Y CA 1.729 59.838 58.100 0.016 0.000 0.966 42 Y CB -1.605 36.862 38.460 0.011 0.000 1.195 42 Y HN 1.012 nan 8.280 nan 0.000 0.507 43 G N -1.508 107.355 108.800 0.104 0.000 2.175 43 G HA2 -0.169 3.810 3.960 0.032 0.000 0.244 43 G HA3 -0.169 3.810 3.960 0.032 0.000 0.244 43 G C 0.243 175.183 174.900 0.068 0.000 0.982 43 G CA 0.557 45.700 45.100 0.073 0.000 0.641 43 G HN 1.244 nan 8.290 nan 0.000 0.527 44 T N -3.317 111.278 114.554 0.068 0.000 2.716 44 T HA 0.954 5.324 4.350 0.032 0.000 0.286 44 T C 1.117 175.842 174.700 0.042 0.000 1.052 44 T CA 0.678 62.813 62.100 0.058 0.000 1.024 44 T CB 1.899 70.803 68.868 0.060 0.000 1.349 44 T HN 2.237 nan 8.240 nan 0.000 0.525 45 G N 0.554 109.376 108.800 0.037 0.000 2.527 45 G HA2 0.343 4.322 3.960 0.032 0.000 0.227 45 G HA3 0.343 4.322 3.960 0.032 0.000 0.227 45 G C 0.236 175.145 174.900 0.014 0.000 1.291 45 G CA -0.090 45.023 45.100 0.022 0.000 0.904 45 G HN 1.889 nan 8.290 nan 0.000 0.577 46 A N -0.624 122.194 122.820 -0.004 0.000 2.483 46 A HA 0.703 5.042 4.320 0.032 0.000 0.238 46 A C 1.745 179.318 177.584 -0.018 0.000 1.070 46 A CA 1.390 53.417 52.037 -0.016 0.000 0.770 46 A CB -0.165 18.809 19.000 -0.043 0.000 1.008 46 A HN 2.123 nan 8.150 nan 0.000 0.497 47 I N -0.624 119.939 120.570 -0.012 0.000 4.639 47 I HA -0.399 3.790 4.170 0.032 0.000 0.047 47 I C 1.790 177.914 176.117 0.012 0.000 0.623 47 I CA 1.735 63.025 61.300 -0.016 0.000 0.827 47 I CB -1.493 36.475 38.000 -0.054 0.000 0.758 47 I HN 0.728 nan 8.210 nan 0.000 0.158 48 I N 1.210 121.772 120.570 -0.013 0.000 2.226 48 I HA -0.277 3.912 4.170 0.032 0.000 0.245 48 I C 2.396 178.585 176.117 0.120 0.000 1.100 48 I CA 2.266 63.570 61.300 0.007 0.000 1.374 48 I CB -0.132 37.860 38.000 -0.012 0.000 1.057 48 I HN 0.331 nan 8.210 nan 0.000 0.413 49 E N 0.579 120.835 120.200 0.093 0.000 2.051 49 E HA -0.192 4.178 4.350 0.032 0.000 0.192 49 E C -0.595 176.077 176.600 0.120 0.000 0.991 49 E CA 1.408 57.871 56.400 0.106 0.000 0.799 49 E CB -1.090 28.654 29.700 0.073 0.000 0.748 49 E HN 0.497 nan 8.360 nan 0.000 0.449 50 P HA -0.158 nan 4.420 nan 0.000 0.217 50 P C 1.144 178.529 177.300 0.142 0.000 1.150 50 P CA 0.945 64.103 63.100 0.096 0.000 0.832 50 P CB -0.081 31.662 31.700 0.072 0.000 0.787 51 F N 1.003 120.989 119.950 0.060 0.000 2.134 51 F HA -0.147 4.399 4.527 0.031 0.000 0.299 51 F C 2.057 178.005 175.800 0.247 0.000 1.097 51 F CA 1.594 59.673 58.000 0.132 0.000 1.264 51 F CB -0.376 38.645 39.000 0.036 0.000 1.001 51 F HN -0.109 nan 8.300 nan 0.000 0.479 52 E N -0.271 120.162 120.200 0.387 0.000 2.077 52 E HA -0.263 4.107 4.350 0.032 0.000 0.193 52 E C 2.168 178.884 176.600 0.194 0.000 0.989 52 E CA 1.554 58.156 56.400 0.337 0.000 0.800 52 E CB -0.244 29.640 29.700 0.305 0.000 0.746 52 E HN 0.598 nan 8.360 nan 0.000 0.452 53 Q N 0.801 120.676 119.800 0.125 0.000 2.084 53 Q HA -0.197 4.163 4.340 0.032 0.000 0.202 53 Q C 2.170 178.164 176.000 -0.011 0.000 0.978 53 Q CA 1.320 57.161 55.803 0.063 0.000 0.844 53 Q CB -0.162 28.604 28.738 0.047 0.000 0.898 53 Q HN 0.098 nan 8.270 nan 0.000 0.426 54 K N 0.454 120.801 120.400 -0.088 0.000 2.034 54 K HA -0.206 4.134 4.320 0.032 0.000 0.214 54 K C 1.575 177.905 176.600 -0.450 0.000 1.051 54 K CA 1.727 57.837 56.287 -0.296 0.000 0.931 54 K CB -0.146 32.100 32.500 -0.424 0.000 0.715 54 K HN 0.101 nan 8.250 nan 0.000 0.446 55 F N 0.271 120.094 119.950 -0.211 0.000 2.512 55 F HA 0.130 4.677 4.527 0.034 0.000 0.296 55 F C 2.260 178.064 175.800 0.007 0.000 1.110 55 F CA 0.588 58.513 58.000 -0.124 0.000 1.446 55 F CB -0.224 38.688 39.000 -0.146 0.000 1.092 55 F HN 0.151 nan 8.300 nan 0.000 0.554 56 A N 0.175 123.084 122.820 0.149 0.000 1.908 56 A HA -0.214 4.126 4.320 0.032 0.000 0.218 56 A C 1.990 179.614 177.584 0.067 0.000 1.181 56 A CA 2.222 54.336 52.037 0.128 0.000 0.627 56 A CB -0.748 18.326 19.000 0.123 0.000 0.818 56 A HN 0.230 nan 8.150 nan 0.000 0.445 57 D N -0.420 119.982 120.400 0.003 0.000 2.117 57 D HA -0.089 4.571 4.640 0.032 0.000 0.198 57 D C 2.062 178.346 176.300 -0.026 0.000 0.982 57 D CA 1.386 55.373 54.000 -0.022 0.000 0.828 57 D CB -0.461 40.300 40.800 -0.065 0.000 0.967 57 D HN 0.201 nan 8.370 nan 0.000 0.464 58 V N 0.810 120.676 119.914 -0.080 0.000 2.407 58 V HA -0.175 3.964 4.120 0.032 0.000 0.248 58 V C 2.305 178.443 176.094 0.073 0.000 1.055 58 V CA 1.161 63.444 62.300 -0.029 0.000 1.049 58 V CB -0.303 31.456 31.823 -0.107 0.000 0.662 58 V HN 0.209 nan 8.190 nan 0.000 0.455 59 L N -0.443 120.838 121.223 0.096 0.000 2.567 59 L HA 0.403 4.763 4.340 0.032 0.000 0.225 59 L C 1.277 178.190 176.870 0.072 0.000 1.119 59 L CA 0.496 55.389 54.840 0.089 0.000 0.871 59 L CB -0.759 41.363 42.059 0.104 0.000 1.036 59 L HN 0.508 nan 8.230 nan 0.000 0.459 63 D N -0.528 119.969 120.400 0.162 0.000 2.639 63 D HA 0.736 5.396 4.640 0.032 0.000 0.271 63 D C -1.697 174.735 176.300 0.221 0.000 1.254 63 D CA -0.439 53.666 54.000 0.176 0.000 0.810 63 D CB 2.008 42.912 40.800 0.173 0.000 1.351 63 D HN 0.074 nan 8.370 nan 0.000 0.427 64 A N 0.433 123.396 122.820 0.238 0.000 2.549 64 A HA 0.700 5.039 4.320 0.032 0.000 0.297 64 A C -1.638 176.134 177.584 0.313 0.000 1.061 64 A CA -0.537 51.677 52.037 0.295 0.000 0.690 64 A CB 1.669 20.856 19.000 0.312 0.000 1.287 64 A HN 0.335 nan 8.150 nan 0.000 0.402 65 V N 1.427 121.560 119.914 0.365 0.000 2.531 65 V HA 0.428 4.567 4.120 0.032 0.000 0.301 65 V C -0.783 175.565 176.094 0.424 0.000 1.034 65 V CA -0.375 62.125 62.300 0.334 0.000 0.865 65 V CB 1.454 33.460 31.823 0.304 0.000 0.995 65 V HN 0.828 nan 8.190 nan 0.000 0.424 66 F N 5.338 125.416 119.950 0.212 0.000 2.445 66 F HA 0.622 5.170 4.527 0.036 0.000 0.359 66 F C -0.566 175.283 175.800 0.081 0.000 1.101 66 F CA -0.166 57.968 58.000 0.223 0.000 1.177 66 F CB 0.320 39.390 39.000 0.117 0.000 1.110 66 F HN 0.348 nan 8.300 nan 0.000 0.522 67 F N 7.228 126.958 119.950 -0.366 0.000 2.522 67 F HA 0.403 4.951 4.527 0.035 0.000 0.324 67 F C -1.396 174.170 175.800 -0.390 0.000 1.077 67 F CA -1.962 55.897 58.000 -0.236 0.000 0.944 67 F CB 1.371 40.261 39.000 -0.183 0.000 1.175 67 F HN 0.326 nan 8.300 nan 0.000 0.468 68 P HA -0.077 nan 4.420 nan 0.000 0.218 68 P C -0.282 176.936 177.300 -0.136 0.000 1.149 68 P CA 1.093 64.152 63.100 -0.068 0.000 0.817 68 P CB 0.194 31.901 31.700 0.012 0.000 0.785 69 S N -3.078 112.588 115.700 -0.056 0.000 2.564 69 S HA 0.593 5.083 4.470 0.032 0.000 0.274 69 S C 1.200 175.679 174.600 -0.202 0.000 1.124 69 S CA -0.237 57.907 58.200 -0.094 0.000 0.869 69 S CB 1.265 64.416 63.200 -0.081 0.000 1.105 69 S HN 0.033 nan 8.310 nan 0.000 0.472 70 G N 1.001 109.630 108.800 -0.284 0.000 2.443 70 G HA2 0.095 4.074 3.960 0.032 0.000 0.219 70 G HA3 0.095 4.074 3.960 0.032 0.000 0.219 70 G C 0.660 175.159 174.900 -0.668 0.000 1.131 70 G CA 0.881 45.480 45.100 -0.835 0.000 0.775 70 G HN 0.772 nan 8.290 nan 0.000 0.547 74 Q N 0.187 119.624 119.800 -0.605 0.000 2.212 74 Q HA -0.043 4.317 4.340 0.032 0.000 0.199 74 Q C 1.988 177.751 176.000 -0.396 0.000 0.950 74 Q CA 1.284 56.814 55.803 -0.455 0.000 0.863 74 Q CB -0.005 28.530 28.738 -0.338 0.000 0.944 74 Q HN 0.785 nan 8.270 nan 0.000 0.465 75 Q N 0.146 119.733 119.800 -0.354 0.000 2.061 75 Q HA -0.158 4.201 4.340 0.032 0.000 0.204 75 Q C 2.234 177.946 176.000 -0.481 0.000 0.984 75 Q CA 1.580 57.202 55.803 -0.300 0.000 0.846 75 Q CB -0.061 28.613 28.738 -0.107 0.000 0.902 75 Q HN 0.184 nan 8.270 nan 0.000 0.421 76 V N 0.858 120.443 119.914 -0.547 0.000 2.343 76 V HA -0.310 3.829 4.120 0.032 0.000 0.247 76 V C 2.244 178.013 176.094 -0.542 0.000 1.051 76 V CA 1.813 63.760 62.300 -0.588 0.000 1.036 76 V CB -1.037 30.506 31.823 -0.467 0.000 0.654 76 V HN 0.428 nan 8.190 nan 0.000 0.451 77 A N -0.147 122.411 122.820 -0.436 0.000 1.865 77 A HA -0.188 4.152 4.320 0.032 0.000 0.217 77 A C 2.225 179.675 177.584 -0.223 0.000 1.191 77 A CA 1.987 53.883 52.037 -0.235 0.000 0.623 77 A CB -0.609 18.280 19.000 -0.185 0.000 0.826 77 A HN 0.486 nan 8.150 nan 0.000 0.444 78 L N -1.290 119.797 121.223 -0.227 0.000 2.046 78 L HA -0.203 4.157 4.340 0.032 0.000 0.208 78 L C 2.807 179.594 176.870 -0.138 0.000 1.077 78 L CA 1.789 56.582 54.840 -0.079 0.000 0.747 78 L CB -0.520 41.484 42.059 -0.092 0.000 0.896 78 L HN 0.400 nan 8.230 nan 0.000 0.432 79 R N 0.996 121.260 120.500 -0.393 0.000 2.091 79 R HA -0.149 4.210 4.340 0.032 0.000 0.238 79 R C 2.014 178.165 176.300 -0.249 0.000 1.136 79 R CA 1.671 57.492 56.100 -0.465 0.000 0.959 79 R CB -0.707 28.988 30.300 -1.008 0.000 0.856 79 R HN 0.278 nan 8.270 nan 0.000 0.437 80 I N -1.066 119.324 120.570 -0.299 0.000 2.142 80 I HA -0.282 3.907 4.170 0.032 0.000 0.240 80 I C 2.039 178.152 176.117 -0.007 0.000 1.078 80 I CA 1.801 62.992 61.300 -0.183 0.000 1.343 80 I CB -0.424 37.312 38.000 -0.441 0.000 1.046 80 I HN 0.232 nan 8.210 nan 0.000 0.405 81 W N 0.174 121.565 121.300 0.152 0.000 2.363 81 W HA -0.223 4.453 4.660 0.027 0.000 0.296 81 W C 3.059 179.614 176.519 0.059 0.000 1.212 81 W CA 0.830 58.247 57.345 0.119 0.000 1.260 81 W CB -0.598 28.918 29.460 0.093 0.000 1.131 81 W HN 0.062 nan 8.180 nan 0.000 0.530 82 S N 0.603 116.437 115.700 0.224 0.000 2.359 82 S HA -0.231 4.258 4.470 0.032 0.000 0.224 82 S C 1.520 176.196 174.600 0.127 0.000 1.035 82 S CA 2.120 60.398 58.200 0.129 0.000 1.018 82 S CB -0.537 62.692 63.200 0.049 0.000 0.876 82 S HN 0.106 nan 8.310 nan 0.000 0.448 83 D N 0.838 121.313 120.400 0.124 0.000 2.117 83 D HA -0.102 4.558 4.640 0.032 0.000 0.197 83 D C 1.983 178.374 176.300 0.151 0.000 0.987 83 D CA 1.382 55.465 54.000 0.137 0.000 0.829 83 D CB -0.539 40.358 40.800 0.163 0.000 0.961 83 D HN 0.712 nan 8.370 nan 0.000 0.460 84 E N -0.173 120.146 120.200 0.199 0.000 2.153 84 E HA -0.135 4.235 4.350 0.032 0.000 0.194 84 E C 1.368 178.073 176.600 0.175 0.000 0.988 84 E CA 1.554 58.085 56.400 0.218 0.000 0.811 84 E CB 0.135 30.045 29.700 0.351 0.000 0.746 84 E HN 0.336 nan 8.360 nan 0.000 0.466 85 T N -2.291 112.363 114.554 0.166 0.000 3.086 85 T HA 0.054 4.423 4.350 0.032 0.000 0.250 85 T C 0.126 174.873 174.700 0.080 0.000 1.074 85 T CA 0.273 62.438 62.100 0.109 0.000 0.988 85 T CB 0.091 69.015 68.868 0.094 0.000 0.988 85 T HN 0.106 nan 8.240 nan 0.000 0.530 86 D N 1.796 122.247 120.400 0.086 0.000 2.737 86 D HA -0.156 4.504 4.640 0.032 0.000 0.233 86 D C -0.400 175.932 176.300 0.054 0.000 1.155 86 D CA 0.675 54.715 54.000 0.067 0.000 0.667 86 D CB -1.456 39.377 40.800 0.055 0.000 1.060 86 D HN 0.555 nan 8.370 nan 0.000 0.427 87 N N 0.139 118.873 118.700 0.058 0.000 2.410 87 N HA 0.206 4.965 4.740 0.032 0.000 0.287 87 N C 0.276 175.811 175.510 0.041 0.000 1.044 87 N CA -0.493 52.581 53.050 0.041 0.000 0.881 87 N CB 1.090 39.597 38.487 0.033 0.000 1.405 87 N HN -0.016 nan 8.380 nan 0.000 0.490 88 R N 1.255 121.773 120.500 0.030 0.000 2.391 88 R HA 0.185 4.544 4.340 0.032 0.000 0.249 88 R C -0.239 176.065 176.300 0.007 0.000 0.957 88 R CA 0.198 56.313 56.100 0.025 0.000 1.093 88 R CB 0.290 30.607 30.300 0.028 0.000 1.156 88 R HN 0.361 nan 8.270 nan 0.000 0.526 89 T N 0.935 115.488 114.554 -0.001 0.000 2.824 89 T HA 0.405 4.774 4.350 0.032 0.000 0.282 89 T C -0.408 174.268 174.700 -0.039 0.000 0.993 89 T CA -0.663 61.420 62.100 -0.028 0.000 0.967 89 T CB 2.126 70.976 68.868 -0.030 0.000 0.960 89 T HN 0.011 nan 8.240 nan 0.000 0.441 90 V N 0.048 119.909 119.914 -0.088 0.000 2.960 90 V HA 1.059 5.198 4.120 0.032 0.000 0.315 90 V C -0.594 175.360 176.094 -0.234 0.000 1.087 90 V CA -1.284 60.950 62.300 -0.109 0.000 0.982 90 V CB 1.526 33.304 31.823 -0.075 0.000 1.039 90 V HN 1.079 nan 8.190 nan 0.000 0.437 91 A N 2.933 125.643 122.820 -0.184 0.000 2.401 91 A HA 1.074 5.414 4.320 0.032 0.000 0.310 91 A C -1.097 176.436 177.584 -0.086 0.000 1.075 91 A CA -0.556 51.351 52.037 -0.216 0.000 0.746 91 A CB 1.635 20.589 19.000 -0.077 0.000 1.277 91 A HN 2.133 nan 8.150 nan 0.000 0.425 92 Y N -1.089 119.250 120.300 0.064 0.000 2.818 92 Y HA 0.485 5.038 4.550 0.004 0.000 0.341 92 Y C -0.279 175.680 175.900 0.098 0.000 1.283 92 Y CA -1.431 56.728 58.100 0.098 0.000 1.075 92 Y CB 0.238 38.767 38.460 0.115 0.000 1.370 92 Y HN 0.813 nan 8.280 nan 0.000 0.448 93 H N 3.157 122.420 119.070 0.321 0.000 2.948 93 H HA 0.114 4.688 4.556 0.030 0.000 0.351 93 H C -1.864 173.591 175.328 0.212 0.000 1.079 93 H CA -0.686 55.476 56.048 0.189 0.000 1.407 93 H CB 1.621 31.446 29.762 0.105 0.000 1.373 93 H HN 0.444 nan 8.280 nan 0.000 0.605 94 P HA -0.095 nan 4.420 nan 0.000 0.221 94 P C 0.971 178.330 177.300 0.099 0.000 1.145 94 P CA 1.153 64.246 63.100 -0.012 0.000 0.795 94 P CB 0.170 31.793 31.700 -0.129 0.000 0.775 95 L N -1.400 119.997 121.223 0.289 0.000 2.848 95 L HA 0.180 4.539 4.340 0.032 0.000 0.240 95 L C 0.913 177.849 176.870 0.109 0.000 1.232 95 L CA -0.700 54.260 54.840 0.200 0.000 1.031 95 L CB -0.577 41.629 42.059 0.245 0.000 1.338 95 L HN -0.020 nan 8.230 nan 0.000 0.509 96 C N 0.011 119.320 119.300 0.016 0.000 2.657 96 C HA -0.069 4.411 4.460 0.032 0.000 0.420 96 C C 2.294 177.197 174.990 -0.145 0.000 1.323 96 C CA -0.123 58.784 59.018 -0.185 0.000 1.894 96 C CB 0.132 27.406 27.740 -0.778 0.000 2.681 96 C HN 0.586 nan 8.230 nan 0.000 0.613 97 H N 2.233 121.239 119.070 -0.107 0.000 2.353 97 H HA -0.132 4.444 4.556 0.033 0.000 0.298 97 H C 1.707 176.998 175.328 -0.061 0.000 1.103 97 H CA 2.723 58.778 56.048 0.011 0.000 1.293 97 H CB 0.126 29.900 29.762 0.021 0.000 1.372 97 H HN 0.775 nan 8.280 nan 0.000 0.501 98 L N 0.585 121.775 121.223 -0.055 0.000 2.191 98 L HA -0.122 4.237 4.340 0.032 0.000 0.212 98 L C 2.585 179.425 176.870 -0.050 0.000 1.103 98 L CA 1.496 56.306 54.840 -0.050 0.000 0.769 98 L CB -0.305 41.725 42.059 -0.049 0.000 0.908 98 L HN 0.206 nan 8.230 nan 0.000 0.438 99 E N 0.307 120.425 120.200 -0.137 0.000 2.086 99 E HA -0.074 4.295 4.350 0.032 0.000 0.190 99 E C 1.873 178.423 176.600 -0.085 0.000 0.975 99 E CA 1.160 57.549 56.400 -0.019 0.000 0.813 99 E CB 0.130 29.851 29.700 0.034 0.000 0.768 99 E HN 0.575 nan 8.360 nan 0.000 0.457 100 I N -3.765 116.681 120.570 -0.206 0.000 4.288 100 I HA 0.278 4.467 4.170 0.032 0.000 0.331 100 I C 0.771 176.589 176.117 -0.499 0.000 1.322 100 I CA 0.003 61.092 61.300 -0.352 0.000 1.149 100 I CB 0.343 38.065 38.000 -0.463 0.000 1.112 100 I HN -0.042 nan 8.210 nan 0.000 0.403 101 H N 1.556 120.456 119.070 -0.284 0.000 2.785 101 H HA 0.402 4.979 4.556 0.036 0.000 0.268 101 H C -0.008 175.170 175.328 -0.250 0.000 1.153 101 H CA 0.090 55.910 56.048 -0.380 0.000 1.111 101 H CB 0.759 30.026 29.762 -0.825 0.000 1.633 101 H HN 0.539 nan 8.280 nan 0.000 0.576 102 E N 1.012 121.185 120.200 -0.045 0.000 2.734 102 E HA 0.064 4.433 4.350 0.032 0.000 0.211 102 E C -0.017 176.600 176.600 0.027 0.000 0.991 102 E CA -0.136 56.281 56.400 0.029 0.000 1.065 102 E CB 0.828 30.570 29.700 0.071 0.000 1.047 102 E HN 0.031 nan 8.360 nan 0.000 0.470 103 Q N 1.059 120.862 119.800 0.005 0.000 2.453 103 Q HA -0.234 4.126 4.340 0.032 0.000 0.294 103 Q C -0.678 175.330 176.000 0.013 0.000 1.295 103 Q CA 1.226 57.032 55.803 0.005 0.000 0.853 103 Q CB -1.636 27.109 28.738 0.013 0.000 1.193 103 Q HN 0.574 nan 8.270 nan 0.000 0.461 104 D N -3.322 117.087 120.400 0.014 0.000 2.945 104 D HA -0.222 4.437 4.640 0.032 0.000 0.225 104 D C 1.171 177.499 176.300 0.048 0.000 1.158 104 D CA 1.168 55.186 54.000 0.030 0.000 0.805 104 D CB -1.457 39.355 40.800 0.020 0.000 1.098 104 D HN 0.636 nan 8.370 nan 0.000 0.426 105 G N 0.711 109.547 108.800 0.059 0.000 2.513 105 G HA2 -0.278 3.701 3.960 0.032 0.000 0.219 105 G HA3 -0.278 3.701 3.960 0.032 0.000 0.219 105 G C 1.618 176.587 174.900 0.116 0.000 1.160 105 G CA 1.183 46.332 45.100 0.081 0.000 0.767 105 G HN 0.380 nan 8.290 nan 0.000 0.571 106 L N 0.697 122.000 121.223 0.133 0.000 2.013 106 L HA -0.077 4.283 4.340 0.032 0.000 0.212 106 L C 2.656 179.625 176.870 0.165 0.000 1.073 106 L CA 2.272 57.219 54.840 0.177 0.000 0.753 106 L CB -0.496 41.643 42.059 0.133 0.000 0.890 106 L HN 0.237 nan 8.230 nan 0.000 0.432 107 K N -1.135 119.325 120.400 0.100 0.000 2.305 107 K HA -0.025 4.315 4.320 0.032 0.000 0.199 107 K C 1.847 178.468 176.600 0.035 0.000 1.047 107 K CA 0.753 57.081 56.287 0.067 0.000 0.976 107 K CB 0.019 32.550 32.500 0.052 0.000 0.765 107 K HN 0.333 nan 8.250 nan 0.000 0.474 108 E N 0.623 120.836 120.200 0.021 0.000 2.170 108 E HA -0.013 4.356 4.350 0.032 0.000 0.191 108 E C 1.749 178.307 176.600 -0.070 0.000 0.981 108 E CA 0.762 57.153 56.400 -0.016 0.000 0.830 108 E CB 0.283 29.976 29.700 -0.012 0.000 0.775 108 E HN 0.289 nan 8.360 nan 0.000 0.470 109 L N -0.075 121.080 121.223 -0.113 0.000 2.554 109 L HA 0.095 4.454 4.340 0.032 0.000 0.225 109 L C 0.476 176.918 176.870 -0.712 0.000 1.104 109 L CA 0.340 54.959 54.840 -0.368 0.000 0.866 109 L CB 0.225 42.047 42.059 -0.395 0.000 1.047 109 L HN 0.007 nan 8.230 nan 0.000 0.468 110 H N -0.594 118.452 119.070 -0.039 0.000 2.930 110 H HA 0.281 4.847 4.556 0.016 0.000 0.371 110 H C -2.345 172.973 175.328 -0.017 0.000 1.169 110 H CA -1.921 54.101 56.048 -0.043 0.000 1.157 110 H CB 1.792 31.500 29.762 -0.091 0.000 1.789 110 H HN -0.266 nan 8.280 nan 0.000 0.547 111 P HA 0.263 nan 4.420 nan 0.000 0.230 111 P C -0.336 177.000 177.300 0.061 0.000 1.791 111 P CA 0.278 63.416 63.100 0.063 0.000 1.020 111 P CB -0.429 31.304 31.700 0.055 0.000 1.977 112 I N 0.797 121.405 120.570 0.063 0.000 2.545 112 I HA 0.340 4.530 4.170 0.032 0.000 0.292 112 I C 0.422 176.550 176.117 0.018 0.000 1.040 112 I CA -0.846 60.476 61.300 0.037 0.000 1.068 112 I CB 2.838 40.856 38.000 0.030 0.000 1.251 112 I HN -0.019 nan 8.210 nan 0.000 0.424 113 E N 3.058 123.254 120.200 -0.007 0.000 2.221 113 E HA 0.549 4.919 4.350 0.032 0.000 0.268 113 E C -0.853 175.701 176.600 -0.076 0.000 0.933 113 E CA -0.779 55.606 56.400 -0.026 0.000 0.809 113 E CB 2.431 32.119 29.700 -0.021 0.000 1.190 113 E HN 0.620 nan 8.360 nan 0.000 0.406 114 T N -0.888 113.602 114.554 -0.106 0.000 2.824 114 T HA 0.588 4.957 4.350 0.032 0.000 0.282 114 T C -0.289 174.297 174.700 -0.189 0.000 0.993 114 T CA -0.725 61.231 62.100 -0.240 0.000 0.967 114 T CB 0.462 69.132 68.868 -0.331 0.000 0.960 114 T HN 0.282 nan 8.240 nan 0.000 0.441 115 I N 3.662 124.103 120.570 -0.216 0.000 2.331 115 I HA 0.319 4.509 4.170 0.032 0.000 0.292 115 I C -0.101 175.929 176.117 -0.145 0.000 0.998 115 I CA -1.009 60.211 61.300 -0.133 0.000 1.267 115 I CB 1.264 39.209 38.000 -0.093 0.000 1.386 115 I HN 0.482 nan 8.210 nan 0.000 0.476 116 L N 7.234 128.415 121.223 -0.070 0.000 2.265 116 L HA 0.388 4.747 4.340 0.032 0.000 0.288 116 L C -0.413 176.438 176.870 -0.031 0.000 1.058 116 L CA -0.763 54.068 54.840 -0.016 0.000 0.809 116 L CB 0.987 43.053 42.059 0.011 0.000 1.179 116 L HN 0.296 nan 8.230 nan 0.000 0.429 117 V N 3.114 123.020 119.914 -0.014 0.000 2.383 117 V HA 0.781 4.921 4.120 0.032 0.000 0.275 117 V C 0.817 176.880 176.094 -0.052 0.000 1.036 117 V CA 0.240 62.531 62.300 -0.017 0.000 0.889 117 V CB 0.400 32.238 31.823 0.025 0.000 0.985 117 V HN 1.099 nan 8.190 nan 0.000 0.459 118 G N 4.167 112.938 108.800 -0.048 0.000 2.503 118 G HA2 0.243 4.222 3.960 0.032 0.000 0.235 118 G HA3 0.243 4.222 3.960 0.032 0.000 0.235 118 G C -0.123 174.733 174.900 -0.074 0.000 1.179 118 G CA 0.171 45.243 45.100 -0.046 0.000 0.944 118 G HN 1.747 nan 8.290 nan 0.000 0.580 119 A N -1.027 121.747 122.820 -0.076 0.000 2.413 119 A HA 1.000 5.340 4.320 0.032 0.000 0.307 119 A C 1.168 178.695 177.584 -0.096 0.000 1.087 119 A CA 0.751 52.750 52.037 -0.063 0.000 0.750 119 A CB 1.435 20.434 19.000 -0.002 0.000 1.296 119 A HN 2.472 nan 8.150 nan 0.000 0.423 120 A N 0.691 123.478 122.820 -0.055 0.000 2.024 120 A HA -0.097 4.242 4.320 0.032 0.000 0.220 120 A C 1.179 178.872 177.584 0.181 0.000 1.164 120 A CA 2.116 54.169 52.037 0.028 0.000 0.643 120 A CB -0.400 18.628 19.000 0.047 0.000 0.806 120 A HN 0.867 nan 8.150 nan 0.000 0.451 121 D N -0.902 119.580 120.400 0.136 0.000 2.368 121 D HA 0.123 4.782 4.640 0.032 0.000 0.218 121 D C 0.471 176.854 176.300 0.137 0.000 1.112 121 D CA -0.123 53.965 54.000 0.146 0.000 0.834 121 D CB -0.209 40.659 40.800 0.114 0.000 0.953 121 D HN 0.724 nan 8.370 nan 0.000 0.505 122 R N -1.446 119.166 120.500 0.186 0.000 2.747 122 R HA 0.506 4.866 4.340 0.032 0.000 0.272 122 R C -0.650 175.787 176.300 0.227 0.000 1.032 122 R CA -0.987 55.200 56.100 0.145 0.000 0.896 122 R CB 0.619 30.969 30.300 0.084 0.000 1.253 122 R HN -0.136 nan 8.270 nan 0.000 0.461 126 L N 1.138 122.325 121.223 -0.059 0.000 2.079 126 L HA 0.079 4.438 4.340 0.032 0.000 0.210 126 L C 1.982 178.762 176.870 -0.150 0.000 1.081 126 L CA 2.155 56.927 54.840 -0.113 0.000 0.752 126 L CB -1.073 40.917 42.059 -0.115 0.000 0.896 126 L HN 0.798 nan 8.230 nan 0.000 0.433 127 D N -0.209 120.127 120.400 -0.105 0.000 2.123 127 D HA -0.207 4.452 4.640 0.032 0.000 0.196 127 D C 2.078 178.323 176.300 -0.092 0.000 0.992 127 D CA 1.505 55.444 54.000 -0.101 0.000 0.833 127 D CB -0.005 40.757 40.800 -0.063 0.000 0.954 127 D HN 0.542 nan 8.370 nan 0.000 0.455 128 E N 0.047 120.207 120.200 -0.066 0.000 2.110 128 E HA -0.106 4.263 4.350 0.032 0.000 0.193 128 E C 2.314 178.880 176.600 -0.056 0.000 0.988 128 E CA 0.401 56.772 56.400 -0.048 0.000 0.804 128 E CB 0.025 29.709 29.700 -0.027 0.000 0.745 128 E HN 0.316 nan 8.360 nan 0.000 0.458 129 I N 1.047 121.565 120.570 -0.086 0.000 2.202 129 I HA -0.275 3.914 4.170 0.032 0.000 0.242 129 I C 2.123 178.151 176.117 -0.149 0.000 1.091 129 I CA 1.206 62.449 61.300 -0.094 0.000 1.368 129 I CB -0.149 37.777 38.000 -0.123 0.000 1.058 129 I HN -0.016 nan 8.210 nan 0.000 0.410 130 K N 0.859 121.070 120.400 -0.315 0.000 2.280 130 K HA -0.104 4.235 4.320 0.032 0.000 0.202 130 K C 1.943 178.514 176.600 -0.049 0.000 1.047 130 K CA 1.297 57.380 56.287 -0.341 0.000 0.942 130 K CB -0.186 32.079 32.500 -0.392 0.000 0.739 130 K HN 0.324 nan 8.250 nan 0.000 0.457 131 A N 0.960 123.753 122.820 -0.047 0.000 2.208 131 A HA 0.078 4.417 4.320 0.032 0.000 0.209 131 A C 0.733 178.324 177.584 0.011 0.000 1.161 131 A CA 0.048 52.079 52.037 -0.009 0.000 0.782 131 A CB -0.225 18.762 19.000 -0.021 0.000 0.816 131 A HN 0.109 nan 8.150 nan 0.000 0.477 132 L N 1.719 122.955 121.223 0.022 0.000 2.485 132 L HA 0.142 4.501 4.340 0.032 0.000 0.275 132 L C -1.484 175.409 176.870 0.038 0.000 1.207 132 L CA -1.373 53.483 54.840 0.028 0.000 0.855 132 L CB 0.241 42.322 42.059 0.037 0.000 1.114 132 L HN 0.246 nan 8.230 nan 0.000 0.485 133 P HA 0.093 nan 4.420 nan 0.000 0.289 133 P C -1.047 176.258 177.300 0.008 0.000 1.299 133 P CA -0.659 62.448 63.100 0.012 0.000 0.766 133 P CB 0.493 32.194 31.700 0.002 0.000 1.226 134 D N 0.184 120.584 120.400 -0.000 0.000 2.389 134 D HA 0.161 4.821 4.640 0.032 0.000 0.263 134 D C 0.372 176.668 176.300 -0.006 0.000 1.255 134 D CA 0.682 54.677 54.000 -0.008 0.000 0.914 134 D CB -0.458 40.337 40.800 -0.009 0.000 1.116 134 D HN 0.264 nan 8.370 nan 0.000 0.502 135 I N -1.859 118.705 120.570 -0.009 0.000 3.042 135 I HA 0.660 4.849 4.170 0.032 0.000 0.310 135 I C 0.851 176.966 176.117 -0.003 0.000 1.117 135 I CA -1.147 60.148 61.300 -0.007 0.000 1.003 135 I CB 2.036 40.028 38.000 -0.014 0.000 1.228 135 I HN 0.141 nan 8.210 nan 0.000 0.443 136 A N 1.833 124.661 122.820 0.014 0.000 1.872 136 A HA 0.119 4.458 4.320 0.032 0.000 0.214 136 A C 0.974 178.570 177.584 0.020 0.000 1.187 136 A CA 1.237 53.298 52.037 0.041 0.000 0.614 136 A CB -0.440 18.613 19.000 0.088 0.000 0.826 136 A HN 0.806 nan 8.150 nan 0.000 0.442 137 C N -0.739 118.576 119.300 0.025 0.000 2.701 137 C HA 0.617 5.096 4.460 0.032 0.000 0.336 137 C C -1.340 173.676 174.990 0.043 0.000 1.123 137 C CA -1.152 57.882 59.018 0.026 0.000 1.326 137 C CB 0.670 28.485 27.740 0.125 0.000 1.833 137 C HN 0.596 nan 8.230 nan 0.000 0.473 138 L N 6.252 127.504 121.223 0.049 0.000 2.275 138 L HA 0.705 5.064 4.340 0.032 0.000 0.288 138 L C -0.641 176.344 176.870 0.193 0.000 1.046 138 L CA -0.078 54.822 54.840 0.099 0.000 0.805 138 L CB 1.220 43.323 42.059 0.074 0.000 1.193 138 L HN 0.765 nan 8.230 nan 0.000 0.426 139 L N 6.126 127.509 121.223 0.266 0.000 2.272 139 L HA 0.564 4.923 4.340 0.032 0.000 0.289 139 L C -1.303 175.736 176.870 0.281 0.000 1.032 139 L CA -0.359 54.684 54.840 0.339 0.000 0.810 139 L CB 0.900 43.208 42.059 0.415 0.000 1.205 139 L HN 0.651 nan 8.230 nan 0.000 0.422 140 L N 4.707 126.079 121.223 0.248 0.000 2.331 140 L HA 0.544 4.904 4.340 0.032 0.000 0.275 140 L C -0.359 176.553 176.870 0.069 0.000 1.022 140 L CA -0.521 54.432 54.840 0.189 0.000 0.812 140 L CB 1.871 44.094 42.059 0.274 0.000 1.257 140 L HN 0.609 nan 8.230 nan 0.000 0.435 141 E N 3.495 123.719 120.200 0.040 0.000 2.155 141 E HA 0.440 4.810 4.350 0.032 0.000 0.264 141 E C -1.603 174.972 176.600 -0.041 0.000 0.886 141 E CA -0.573 55.811 56.400 -0.026 0.000 0.752 141 E CB 1.285 30.976 29.700 -0.016 0.000 1.133 141 E HN 0.490 nan 8.360 nan 0.000 0.414 142 L N 7.445 128.625 121.223 -0.072 0.000 2.294 142 L HA 0.479 4.839 4.340 0.032 0.000 0.283 142 L C -2.071 174.758 176.870 -0.067 0.000 1.015 142 L CA -1.799 53.026 54.840 -0.026 0.000 0.831 142 L CB 1.236 43.318 42.059 0.038 0.000 1.217 142 L HN 0.437 nan 8.230 nan 0.000 0.420 143 P HA 0.125 nan 4.420 nan 0.000 0.284 143 P C -1.069 176.171 177.300 -0.099 0.000 1.292 143 P CA -0.745 62.302 63.100 -0.087 0.000 0.800 143 P CB 0.870 32.489 31.700 -0.136 0.000 1.188 144 Q N 0.325 120.050 119.800 -0.125 0.000 2.452 144 Q HA 0.064 4.423 4.340 0.032 0.000 0.230 144 Q C 1.344 177.248 176.000 -0.160 0.000 1.180 144 Q CA -0.056 55.641 55.803 -0.177 0.000 0.914 144 Q CB -0.137 28.433 28.738 -0.280 0.000 1.408 144 Q HN 0.226 nan 8.270 nan 0.000 0.520 145 R N 2.954 123.390 120.500 -0.106 0.000 2.096 145 R HA -0.135 4.225 4.340 0.032 0.000 0.235 145 R C 0.300 176.572 176.300 -0.046 0.000 1.127 145 R CA 1.422 57.477 56.100 -0.076 0.000 0.968 145 R CB 0.326 30.616 30.300 -0.017 0.000 0.861 145 R HN 0.600 nan 8.270 nan 0.000 0.440 146 E N 0.917 121.128 120.200 0.018 0.000 2.338 146 E HA -0.122 4.247 4.350 0.032 0.000 0.197 146 E C 1.563 178.255 176.600 0.152 0.000 1.007 146 E CA 1.059 57.551 56.400 0.155 0.000 0.849 146 E CB -0.026 29.760 29.700 0.145 0.000 0.774 146 E HN 0.630 nan 8.360 nan 0.000 0.506 147 I N -4.113 116.431 120.570 -0.043 0.000 3.856 147 I HA 0.453 4.642 4.170 0.032 0.000 0.333 147 I C 0.977 176.933 176.117 -0.268 0.000 1.525 147 I CA 0.232 61.503 61.300 -0.049 0.000 1.173 147 I CB 0.381 38.377 38.000 -0.006 0.000 1.175 147 I HN 0.005 nan 8.210 nan 0.000 0.424 148 G N 1.187 109.544 108.800 -0.739 0.000 2.213 148 G HA2 -0.127 3.852 3.960 0.032 0.000 0.236 148 G HA3 -0.127 3.852 3.960 0.032 0.000 0.236 148 G C 0.799 175.489 174.900 -0.350 0.000 0.991 148 G CA -0.232 44.372 45.100 -0.826 0.000 0.629 148 G HN 1.641 nan 8.290 nan 0.000 0.517 149 G N -1.430 107.215 108.800 -0.258 0.000 2.970 149 G HA2 0.364 4.343 3.960 0.032 0.000 0.249 149 G HA3 0.364 4.343 3.960 0.032 0.000 0.249 149 G C 0.162 174.962 174.900 -0.167 0.000 1.113 149 G CA 0.480 45.476 45.100 -0.174 0.000 1.119 149 G HN 2.094 nan 8.290 nan 0.000 0.552 150 V N -1.524 118.296 119.914 -0.157 0.000 2.769 150 V HA 1.049 5.188 4.120 0.032 0.000 0.312 150 V C 0.380 176.400 176.094 -0.122 0.000 1.058 150 V CA -0.434 61.777 62.300 -0.149 0.000 0.952 150 V CB 1.935 33.695 31.823 -0.106 0.000 1.019 150 V HN 2.218 nan 8.190 nan 0.000 0.445 151 A N 3.519 126.269 122.820 -0.117 0.000 2.572 151 A HA 0.989 5.329 4.320 0.032 0.000 0.295 151 A C -3.037 174.587 177.584 0.067 0.000 1.072 151 A CA -1.460 50.566 52.037 -0.019 0.000 0.691 151 A CB 1.648 20.634 19.000 -0.023 0.000 1.291 151 A HN 0.800 nan 8.150 nan 0.000 0.404 152 P HA 0.507 nan 4.420 nan 0.000 0.276 152 P C 0.081 177.564 177.300 0.306 0.000 1.252 152 P CA -0.073 63.124 63.100 0.161 0.000 0.802 152 P CB 0.759 32.523 31.700 0.106 0.000 1.035 153 A N 0.988 123.961 122.820 0.256 0.000 2.466 153 A HA 0.034 4.373 4.320 0.032 0.000 0.238 153 A C 1.031 178.794 177.584 0.298 0.000 1.074 153 A CA -0.256 51.979 52.037 0.330 0.000 0.774 153 A CB -0.722 18.395 19.000 0.196 0.000 1.015 153 A HN 0.637 nan 8.150 nan 0.000 0.498 154 F N 2.132 122.197 119.950 0.192 0.000 2.161 154 F HA -0.198 4.349 4.527 0.033 0.000 0.300 154 F C 2.594 178.363 175.800 -0.052 0.000 1.089 154 F CA 2.547 60.510 58.000 -0.061 0.000 1.282 154 F CB -0.150 38.789 39.000 -0.102 0.000 1.010 154 F HN 0.553 nan 8.300 nan 0.000 0.485 155 S N -0.460 115.253 115.700 0.021 0.000 2.402 155 S HA -0.254 4.235 4.470 0.032 0.000 0.229 155 S C 2.136 176.649 174.600 -0.145 0.000 1.021 155 S CA 1.455 59.609 58.200 -0.076 0.000 0.974 155 S CB -0.709 62.513 63.200 0.036 0.000 0.800 155 S HN 0.685 nan 8.310 nan 0.000 0.484 156 E N 0.448 120.598 120.200 -0.083 0.000 2.077 156 E HA -0.113 4.257 4.350 0.032 0.000 0.193 156 E C 2.051 178.555 176.600 -0.160 0.000 0.989 156 E CA 1.369 57.719 56.400 -0.084 0.000 0.800 156 E CB -0.250 29.438 29.700 -0.019 0.000 0.746 156 E HN 0.622 nan 8.360 nan 0.000 0.452 157 L N 0.572 121.655 121.223 -0.235 0.000 2.131 157 L HA -0.166 4.194 4.340 0.032 0.000 0.210 157 L C 2.405 179.017 176.870 -0.430 0.000 1.092 157 L CA 1.193 55.841 54.840 -0.321 0.000 0.759 157 L CB -0.403 41.438 42.059 -0.362 0.000 0.903 157 L HN 0.171 nan 8.230 nan 0.000 0.435 158 E N -0.331 119.561 120.200 -0.513 0.000 2.072 158 E HA -0.170 4.200 4.350 0.032 0.000 0.191 158 E C 2.143 178.592 176.600 -0.251 0.000 0.985 158 E CA 1.703 57.847 56.400 -0.426 0.000 0.801 158 E CB -0.092 29.367 29.700 -0.402 0.000 0.750 158 E HN 0.425 nan 8.360 nan 0.000 0.452 159 T N 1.359 115.797 114.554 -0.193 0.000 2.746 159 T HA -0.115 4.254 4.350 0.032 0.000 0.267 159 T C 1.965 176.608 174.700 -0.094 0.000 1.039 159 T CA 0.858 62.888 62.100 -0.116 0.000 1.142 159 T CB -0.148 68.663 68.868 -0.096 0.000 0.866 159 T HN 0.107 nan 8.240 nan 0.000 0.444 160 I N 0.826 121.314 120.570 -0.136 0.000 2.226 160 I HA -0.168 4.021 4.170 0.032 0.000 0.245 160 I C 2.776 178.815 176.117 -0.131 0.000 1.100 160 I CA 0.921 62.156 61.300 -0.109 0.000 1.374 160 I CB -0.379 37.540 38.000 -0.136 0.000 1.057 160 I HN 0.237 nan 8.210 nan 0.000 0.413 161 S N 0.676 116.222 115.700 -0.256 0.000 2.368 161 S HA -0.244 4.245 4.470 0.032 0.000 0.225 161 S C 2.265 176.751 174.600 -0.191 0.000 1.030 161 S CA 1.573 59.588 58.200 -0.307 0.000 0.999 161 S CB -0.231 62.734 63.200 -0.391 0.000 0.844 161 S HN 0.334 nan 8.310 nan 0.000 0.459 162 R N -1.214 119.204 120.500 -0.137 0.000 2.075 162 R HA -0.110 4.249 4.340 0.032 0.000 0.232 162 R C 2.245 178.509 176.300 -0.061 0.000 1.126 162 R CA 1.645 57.689 56.100 -0.093 0.000 0.963 162 R CB -0.620 29.639 30.300 -0.069 0.000 0.858 162 R HN 0.603 nan 8.270 nan 0.000 0.435 163 Y N 0.663 120.887 120.300 -0.127 0.000 2.070 163 Y HA -0.326 4.242 4.550 0.031 0.000 0.280 163 Y C 2.378 178.214 175.900 -0.107 0.000 1.148 163 Y CA 1.893 59.931 58.100 -0.103 0.000 1.125 163 Y CB -0.705 37.698 38.460 -0.094 0.000 0.975 163 Y HN 0.127 nan 8.280 nan 0.000 0.492 164 C N 0.539 119.802 119.300 -0.062 0.000 2.413 164 C HA -0.185 4.294 4.460 0.032 0.000 0.276 164 C C 2.812 177.672 174.990 -0.216 0.000 1.236 164 C CA 1.578 60.510 59.018 -0.144 0.000 1.735 164 C CB -1.361 26.324 27.740 -0.093 0.000 2.031 164 C HN 0.578 nan 8.230 nan 0.000 0.474 165 R N 0.919 121.303 120.500 -0.194 0.000 2.073 165 R HA -0.133 4.227 4.340 0.032 0.000 0.234 165 R C 2.141 178.332 176.300 -0.182 0.000 1.134 165 R CA 1.509 57.500 56.100 -0.182 0.000 0.952 165 R CB -0.278 29.927 30.300 -0.158 0.000 0.850 165 R HN 0.608 nan 8.270 nan 0.000 0.433 166 E N -0.328 119.750 120.200 -0.203 0.000 2.265 166 E HA -0.178 4.191 4.350 0.032 0.000 0.196 166 E C 1.687 178.142 176.600 -0.242 0.000 0.996 166 E CA 0.740 57.021 56.400 -0.199 0.000 0.832 166 E CB 0.068 29.655 29.700 -0.188 0.000 0.756 166 E HN 0.300 nan 8.360 nan 0.000 0.491 167 R N -0.711 119.593 120.500 -0.326 0.000 2.362 167 R HA 0.065 4.424 4.340 0.032 0.000 0.227 167 R C 0.913 177.098 176.300 -0.191 0.000 0.905 167 R CA 0.482 56.401 56.100 -0.301 0.000 1.067 167 R CB 0.767 30.790 30.300 -0.461 0.000 1.078 167 R HN 0.218 nan 8.270 nan 0.000 0.516 168 G N 1.577 110.275 108.800 -0.170 0.000 2.148 168 G HA2 -0.274 3.705 3.960 0.032 0.000 0.254 168 G HA3 -0.274 3.705 3.960 0.032 0.000 0.254 168 G C 0.131 174.951 174.900 -0.133 0.000 0.981 168 G CA -0.029 44.993 45.100 -0.130 0.000 0.670 168 G HN 0.233 nan 8.290 nan 0.000 0.528 169 I N 1.520 121.999 120.570 -0.153 0.000 2.371 169 I HA 0.343 4.532 4.170 0.032 0.000 0.290 169 I C 0.932 176.919 176.117 -0.217 0.000 1.028 169 I CA -0.927 60.289 61.300 -0.140 0.000 1.345 169 I CB 0.718 38.662 38.000 -0.093 0.000 1.407 169 I HN -0.053 nan 8.210 nan 0.000 0.501 170 R N 5.159 125.481 120.500 -0.298 0.000 2.438 170 R HA 0.358 4.718 4.340 0.032 0.000 0.287 170 R C -0.780 175.311 176.300 -0.349 0.000 1.077 170 R CA -0.781 54.984 56.100 -0.559 0.000 1.034 170 R CB 0.785 30.407 30.300 -1.129 0.000 0.993 170 R HN 0.350 nan 8.270 nan 0.000 0.459 171 L N 3.127 124.173 121.223 -0.295 0.000 2.298 171 L HA 0.270 4.629 4.340 0.032 0.000 0.284 171 L C -0.699 176.293 176.870 0.204 0.000 1.013 171 L CA -0.543 54.272 54.840 -0.041 0.000 0.824 171 L CB 0.754 42.713 42.059 -0.167 0.000 1.221 171 L HN 0.541 nan 8.230 nan 0.000 0.418 172 H N 4.035 123.236 119.070 0.219 0.000 2.457 172 H HA 0.605 5.183 4.556 0.036 0.000 0.335 172 H C -1.335 174.074 175.328 0.135 0.000 1.115 172 H CA -0.677 55.508 56.048 0.228 0.000 1.219 172 H CB 1.560 31.463 29.762 0.234 0.000 1.471 172 H HN 0.581 nan 8.280 nan 0.000 0.491 173 L N 4.618 125.297 121.223 -0.906 0.000 2.272 173 L HA 0.272 4.631 4.340 0.032 0.000 0.289 173 L C -0.605 175.825 176.870 -0.733 0.000 1.032 173 L CA -0.456 53.787 54.840 -0.995 0.000 0.810 173 L CB 1.044 42.185 42.059 -1.531 0.000 1.205 173 L HN 0.723 nan 8.230 nan 0.000 0.422 174 D N 3.847 124.072 120.400 -0.291 0.000 2.435 174 D HA 0.237 4.896 4.640 0.032 0.000 0.230 174 D C 0.667 176.825 176.300 -0.237 0.000 1.215 174 D CA 0.044 54.019 54.000 -0.041 0.000 0.947 174 D CB 0.836 41.692 40.800 0.093 0.000 1.048 174 D HN 0.776 nan 8.370 nan 0.000 0.512 175 G N 2.414 110.964 108.800 -0.416 0.000 3.814 175 G HA2 0.306 4.285 3.960 0.032 0.000 0.293 175 G HA3 0.306 4.285 3.960 0.032 0.000 0.293 175 G C 1.304 175.816 174.900 -0.647 0.000 1.243 175 G CA 0.258 45.055 45.100 -0.505 0.000 1.053 175 G HN 0.505 nan 8.290 nan 0.000 0.562 176 A N 1.215 123.651 122.820 -0.639 0.000 1.927 176 A HA -0.130 4.210 4.320 0.032 0.000 0.220 176 A C 2.066 179.441 177.584 -0.349 0.000 1.185 176 A CA 1.071 52.776 52.037 -0.553 0.000 0.639 176 A CB -0.109 18.749 19.000 -0.235 0.000 0.820 176 A HN 0.393 nan 8.150 nan 0.000 0.451 177 R N -1.227 119.117 120.500 -0.260 0.000 2.767 177 R HA 0.314 4.673 4.340 0.032 0.000 0.377 177 R C 0.961 177.160 176.300 -0.169 0.000 1.151 177 R CA -0.289 55.716 56.100 -0.157 0.000 1.046 177 R CB 0.077 30.312 30.300 -0.108 0.000 1.404 177 R HN 0.403 nan 8.270 nan 0.000 0.580 178 L N 0.187 121.218 121.223 -0.320 0.000 2.056 178 L HA -0.043 4.316 4.340 0.032 0.000 0.207 178 L C 1.336 178.035 176.870 -0.285 0.000 1.078 178 L CA 1.927 56.550 54.840 -0.362 0.000 0.749 178 L CB -0.217 41.500 42.059 -0.570 0.000 0.901 178 L HN 0.110 nan 8.230 nan 0.000 0.433 179 F N 0.124 120.071 119.950 -0.004 0.000 2.171 179 F HA -0.104 4.442 4.527 0.032 0.000 0.300 179 F C 1.588 177.418 175.800 0.050 0.000 1.090 179 F CA 0.492 58.525 58.000 0.054 0.000 1.293 179 F CB -0.908 38.149 39.000 0.095 0.000 1.013 179 F HN 0.121 nan 8.300 nan 0.000 0.486 183 P HA -0.207 nan 4.420 nan 0.000 0.215 183 P C 1.336 178.581 177.300 -0.091 0.000 1.157 183 P CA 1.590 64.683 63.100 -0.012 0.000 0.868 183 P CB -0.020 31.705 31.700 0.041 0.000 0.788 184 Y N -1.374 118.657 120.300 -0.449 0.000 2.200 184 Y HA -0.216 4.354 4.550 0.033 0.000 0.290 184 Y C 2.061 177.832 175.900 -0.216 0.000 1.137 184 Y CA 1.497 59.327 58.100 -0.450 0.000 1.163 184 Y CB -0.894 37.148 38.460 -0.696 0.000 0.988 184 Y HN -0.122 nan 8.280 nan 0.000 0.518 185 Y N 0.973 121.213 120.300 -0.101 0.000 2.439 185 Y HA -0.052 4.517 4.550 0.031 0.000 0.292 185 Y C 0.801 176.569 175.900 -0.219 0.000 1.130 185 Y CA 1.068 59.074 58.100 -0.156 0.000 1.254 185 Y CB -0.561 37.906 38.460 0.011 0.000 1.000 185 Y HN 0.223 nan 8.280 nan 0.000 0.554 186 E N 0.278 120.469 120.200 -0.016 0.000 2.340 186 E HA -0.207 4.162 4.350 0.032 0.000 0.240 186 E C -0.618 175.931 176.600 -0.084 0.000 1.154 186 E CA 0.309 56.678 56.400 -0.053 0.000 0.717 186 E CB -1.131 28.518 29.700 -0.085 0.000 1.250 186 E HN 0.221 nan 8.360 nan 0.000 0.386 187 K N 0.014 120.390 120.400 -0.041 0.000 2.512 187 K HA 0.379 4.718 4.320 0.032 0.000 0.263 187 K C 0.274 176.869 176.600 -0.007 0.000 0.966 187 K CA -0.440 55.793 56.287 -0.091 0.000 0.851 187 K CB 1.744 34.129 32.500 -0.193 0.000 1.395 187 K HN 0.169 nan 8.250 nan 0.000 0.440 188 T N -2.139 112.409 114.554 -0.010 0.000 2.849 188 T HA 0.333 4.703 4.350 0.032 0.000 0.284 188 T C 1.421 176.152 174.700 0.051 0.000 1.004 188 T CA 0.031 62.154 62.100 0.038 0.000 1.021 188 T CB 1.177 70.065 68.868 0.033 0.000 1.013 188 T HN 0.518 nan 8.240 nan 0.000 0.527 189 A N 1.125 123.997 122.820 0.087 0.000 1.940 189 A HA 0.134 4.473 4.320 0.032 0.000 0.219 189 A C 2.622 180.227 177.584 0.036 0.000 1.176 189 A CA 1.903 53.968 52.037 0.048 0.000 0.631 189 A CB -1.533 17.538 19.000 0.117 0.000 0.814 189 A HN 1.245 nan 8.150 nan 0.000 0.446 190 A N -0.323 122.530 122.820 0.055 0.000 1.930 190 A HA -0.124 4.216 4.320 0.032 0.000 0.217 190 A C 1.889 179.508 177.584 0.059 0.000 1.175 190 A CA 1.521 53.589 52.037 0.053 0.000 0.627 190 A CB -0.463 18.565 19.000 0.048 0.000 0.815 190 A HN 0.629 nan 8.150 nan 0.000 0.443 191 E N -0.317 119.913 120.200 0.050 0.000 2.153 191 E HA -0.139 4.230 4.350 0.032 0.000 0.194 191 E C 1.780 178.477 176.600 0.162 0.000 0.988 191 E CA 0.982 57.425 56.400 0.072 0.000 0.811 191 E CB -0.140 29.552 29.700 -0.013 0.000 0.746 191 E HN 0.547 nan 8.360 nan 0.000 0.466 192 I N 0.902 121.545 120.570 0.122 0.000 2.206 192 I HA -0.144 4.046 4.170 0.032 0.000 0.239 192 I C 2.532 178.759 176.117 0.183 0.000 1.078 192 I CA 0.981 62.373 61.300 0.153 0.000 1.367 192 I CB -1.388 36.639 38.000 0.044 0.000 1.078 192 I HN 0.015 nan 8.210 nan 0.000 0.413 193 A N 1.162 124.036 122.820 0.089 0.000 1.986 193 A HA -0.149 4.190 4.320 0.032 0.000 0.220 193 A C 2.404 180.091 177.584 0.171 0.000 1.171 193 A CA 1.854 53.945 52.037 0.090 0.000 0.640 193 A CB -1.378 17.630 19.000 0.014 0.000 0.811 193 A HN 0.483 nan 8.150 nan 0.000 0.451 194 G N -0.431 108.445 108.800 0.127 0.000 2.470 194 G HA2 -0.096 3.883 3.960 0.032 0.000 0.220 194 G HA3 -0.096 3.883 3.960 0.032 0.000 0.220 194 G C 1.311 176.238 174.900 0.046 0.000 1.121 194 G CA 0.875 46.026 45.100 0.086 0.000 0.766 194 G HN 0.492 nan 8.290 nan 0.000 0.553 195 L N -0.936 120.313 121.223 0.042 0.000 2.554 195 L HA 0.302 4.661 4.340 0.032 0.000 0.226 195 L C 0.172 176.800 176.870 -0.404 0.000 1.137 195 L CA -0.112 54.605 54.840 -0.205 0.000 0.863 195 L CB -0.114 41.728 42.059 -0.361 0.000 0.985 195 L HN 0.050 nan 8.230 nan 0.000 0.451 196 F N -0.940 118.949 119.950 -0.103 0.000 2.556 196 F HA 0.243 4.789 4.527 0.031 0.000 0.327 196 F C 1.324 177.053 175.800 -0.117 0.000 1.059 196 F CA -0.844 57.084 58.000 -0.119 0.000 0.953 196 F CB 0.979 39.905 39.000 -0.122 0.000 1.227 196 F HN -0.184 nan 8.300 nan 0.000 0.478 197 D N -0.001 120.406 120.400 0.011 0.000 2.162 197 D HA -0.025 4.634 4.640 0.032 0.000 0.203 197 D C 0.296 176.630 176.300 0.056 0.000 0.967 197 D CA 1.229 55.170 54.000 -0.099 0.000 0.840 197 D CB 0.242 40.735 40.800 -0.512 0.000 0.972 197 D HN 0.418 nan 8.370 nan 0.000 0.482 198 S N -0.357 115.429 115.700 0.144 0.000 2.588 198 S HA 0.686 5.175 4.470 0.032 0.000 0.275 198 S C -0.887 173.741 174.600 0.046 0.000 1.130 198 S CA -0.889 57.406 58.200 0.157 0.000 0.855 198 S CB 2.326 65.674 63.200 0.246 0.000 1.116 198 S HN -0.042 nan 8.310 nan 0.000 0.472 199 I N 1.499 122.093 120.570 0.040 0.000 2.752 199 I HA 0.491 4.680 4.170 0.032 0.000 0.295 199 I C -1.476 174.666 176.117 0.041 0.000 1.219 199 I CA -0.582 60.621 61.300 -0.161 0.000 1.030 199 I CB 2.042 39.947 38.000 -0.157 0.000 1.259 199 I HN 0.837 nan 8.210 nan 0.000 0.423 200 Y N 7.053 127.249 120.300 -0.174 0.000 2.393 200 Y HA 0.898 5.472 4.550 0.039 0.000 0.341 200 Y C -1.002 174.792 175.900 -0.176 0.000 0.988 200 Y CA -1.568 56.483 58.100 -0.082 0.000 1.078 200 Y CB 1.321 39.770 38.460 -0.018 0.000 1.203 200 Y HN 0.510 nan 8.280 nan 0.000 0.453 201 I N 2.066 122.311 120.570 -0.542 0.000 2.828 201 I HA 0.761 4.951 4.170 0.032 0.000 0.302 201 I C -0.933 174.739 176.117 -0.740 0.000 1.101 201 I CA -1.008 59.812 61.300 -0.799 0.000 1.031 201 I CB 2.250 39.964 38.000 -0.475 0.000 1.231 201 I HN 0.561 nan 8.210 nan 0.000 0.427 202 S N 2.213 117.473 115.700 -0.734 0.000 2.578 202 S HA 0.661 5.150 4.470 0.032 0.000 0.301 202 S C -0.446 173.824 174.600 -0.551 0.000 1.091 202 S CA -0.474 57.483 58.200 -0.405 0.000 1.032 202 S CB 1.084 64.114 63.200 -0.285 0.000 1.064 202 S HN 0.553 nan 8.310 nan 0.000 0.508 203 F N 2.671 122.737 119.950 0.192 0.000 2.639 203 F HA 0.326 4.872 4.527 0.032 0.000 0.302 203 F C 0.202 176.181 175.800 0.298 0.000 1.097 203 F CA -0.621 57.531 58.000 0.253 0.000 1.294 203 F CB 0.011 39.188 39.000 0.296 0.000 1.027 203 F HN 0.656 nan 8.300 nan 0.000 0.550 207 L N 1.421 122.804 121.223 0.267 0.000 2.291 207 L HA 0.285 4.644 4.340 0.032 0.000 0.214 207 L C 2.109 179.078 176.870 0.164 0.000 1.120 207 L CA 1.089 56.073 54.840 0.238 0.000 0.799 207 L CB -0.241 41.965 42.059 0.245 0.000 0.925 207 L HN 0.575 nan 8.230 nan 0.000 0.446 208 G N 0.039 108.945 108.800 0.177 0.000 2.176 208 G HA2 -0.223 3.757 3.960 0.032 0.000 0.252 208 G HA3 -0.223 3.757 3.960 0.032 0.000 0.252 208 G C 0.559 175.356 174.900 -0.172 0.000 1.024 208 G CA 0.050 45.169 45.100 0.032 0.000 0.755 208 G HN 0.525 nan 8.290 nan 0.000 0.507 209 G N -1.050 107.806 108.800 0.094 0.000 2.489 209 G HA2 0.569 4.548 3.960 0.032 0.000 0.271 209 G HA3 0.569 4.548 3.960 0.032 0.000 0.271 209 G C 1.247 176.254 174.900 0.179 0.000 1.427 209 G CA -0.073 45.122 45.100 0.158 0.000 1.057 209 G HN 0.380 nan 8.290 nan 0.000 0.532 210 I N -0.151 120.580 120.570 0.269 0.000 2.729 210 I HA 0.388 4.577 4.170 0.032 0.000 0.256 210 I C 1.174 177.357 176.117 0.110 0.000 1.115 210 I CA 1.219 62.648 61.300 0.214 0.000 1.446 210 I CB 0.189 38.365 38.000 0.293 0.000 1.176 210 I HN 0.583 nan 8.210 nan 0.000 0.446 211 A N -0.407 122.518 122.820 0.174 0.000 2.483 211 A HA 0.638 4.977 4.320 0.032 0.000 0.294 211 A C -0.585 177.029 177.584 0.050 0.000 1.077 211 A CA -0.008 51.952 52.037 -0.130 0.000 0.633 211 A CB 0.277 18.960 19.000 -0.528 0.000 1.318 211 A HN 0.542 nan 8.150 nan 0.000 0.455 212 G N -2.031 106.741 108.800 -0.046 0.000 2.619 212 G HA2 0.648 4.627 3.960 0.032 0.000 0.686 212 G HA3 0.648 4.627 3.960 0.032 0.000 0.686 212 G C -0.360 174.615 174.900 0.124 0.000 1.256 212 G CA 0.400 45.465 45.100 -0.058 0.000 0.826 212 G HN 2.742 nan 8.290 nan 0.000 0.619 213 A N 0.345 123.048 122.820 -0.196 0.000 2.587 213 A HA 0.852 5.192 4.320 0.032 0.000 0.293 213 A C -0.850 176.776 177.584 0.069 0.000 1.087 213 A CA -0.688 51.415 52.037 0.110 0.000 0.692 213 A CB 1.649 20.760 19.000 0.185 0.000 1.291 213 A HN 1.377 nan 8.150 nan 0.000 0.407 214 I N 1.559 122.312 120.570 0.306 0.000 2.406 214 I HA 0.385 4.575 4.170 0.032 0.000 0.290 214 I C -1.179 175.127 176.117 0.316 0.000 0.999 214 I CA -0.492 61.026 61.300 0.363 0.000 1.124 214 I CB 1.515 39.777 38.000 0.437 0.000 1.289 214 I HN 0.622 nan 8.210 nan 0.000 0.441 215 L N 7.272 128.708 121.223 0.356 0.000 2.287 215 L HA 0.804 5.163 4.340 0.032 0.000 0.287 215 L C -0.372 176.723 176.870 0.375 0.000 1.022 215 L CA -0.021 55.011 54.840 0.319 0.000 0.814 215 L CB 1.183 43.362 42.059 0.200 0.000 1.217 215 L HN 0.673 nan 8.230 nan 0.000 0.420 216 A N 3.170 126.191 122.820 0.334 0.000 2.413 216 A HA 1.030 5.369 4.320 0.032 0.000 0.307 216 A C -0.136 177.622 177.584 0.289 0.000 1.087 216 A CA 0.140 52.363 52.037 0.309 0.000 0.750 216 A CB 1.579 20.720 19.000 0.235 0.000 1.296 216 A HN 1.200 nan 8.150 nan 0.000 0.423 217 G N -0.171 108.797 108.800 0.281 0.000 2.356 217 G HA2 0.551 4.531 3.960 0.032 0.000 0.281 217 G HA3 0.551 4.531 3.960 0.032 0.000 0.281 217 G C -3.464 171.578 174.900 0.237 0.000 1.246 217 G CA -0.509 44.705 45.100 0.189 0.000 0.889 217 G HN 0.590 nan 8.290 nan 0.000 0.486 218 P HA 0.357 nan 4.420 nan 0.000 0.269 218 P C 1.049 178.512 177.300 0.272 0.000 1.217 218 P CA 0.751 63.995 63.100 0.239 0.000 0.783 218 P CB 0.860 32.719 31.700 0.265 0.000 0.898 219 A N 2.723 125.662 122.820 0.199 0.000 1.884 219 A HA -0.260 4.079 4.320 0.032 0.000 0.219 219 A C 2.178 179.862 177.584 0.167 0.000 1.197 219 A CA 2.758 54.896 52.037 0.168 0.000 0.637 219 A CB -1.845 17.229 19.000 0.124 0.000 0.827 219 A HN 0.567 nan 8.150 nan 0.000 0.450 220 A N -1.527 121.394 122.820 0.169 0.000 1.902 220 A HA -0.018 4.321 4.320 0.032 0.000 0.217 220 A C 2.074 179.741 177.584 0.138 0.000 1.181 220 A CA 1.632 53.752 52.037 0.139 0.000 0.623 220 A CB -0.777 18.306 19.000 0.139 0.000 0.818 220 A HN 0.766 nan 8.150 nan 0.000 0.443 221 F N 0.747 120.710 119.950 0.022 0.000 2.065 221 F HA -0.313 4.232 4.527 0.029 0.000 0.298 221 F C 2.421 178.212 175.800 -0.015 0.000 1.112 221 F CA 2.054 60.001 58.000 -0.089 0.000 1.212 221 F CB -0.689 38.218 39.000 -0.155 0.000 0.975 221 F HN 0.303 nan 8.300 nan 0.000 0.476 222 C N 0.310 119.690 119.300 0.133 0.000 2.422 222 C HA -0.166 4.313 4.460 0.032 0.000 0.279 222 C C 2.656 177.657 174.990 0.018 0.000 1.305 222 C CA 1.150 60.212 59.018 0.072 0.000 1.757 222 C CB -1.376 26.490 27.740 0.211 0.000 1.962 222 C HN 0.590 nan 8.230 nan 0.000 0.499 223 Q N 0.207 120.025 119.800 0.031 0.000 2.084 223 Q HA -0.156 4.203 4.340 0.032 0.000 0.202 223 Q C 2.242 178.231 176.000 -0.018 0.000 0.978 223 Q CA 2.071 57.884 55.803 0.017 0.000 0.844 223 Q CB -0.324 28.431 28.738 0.029 0.000 0.898 223 Q HN 0.659 nan 8.270 nan 0.000 0.426 224 T N 0.750 115.276 114.554 -0.047 0.000 2.821 224 T HA -0.127 4.242 4.350 0.032 0.000 0.267 224 T C 1.912 176.626 174.700 0.024 0.000 1.046 224 T CA 1.084 63.159 62.100 -0.042 0.000 1.139 224 T CB -0.301 68.546 68.868 -0.035 0.000 0.871 224 T HN 0.383 nan 8.240 nan 0.000 0.454 225 A N 1.921 124.695 122.820 -0.076 0.000 1.940 225 A HA -0.140 4.199 4.320 0.032 0.000 0.219 225 A C 2.388 180.074 177.584 0.169 0.000 1.176 225 A CA 1.343 53.408 52.037 0.047 0.000 0.631 225 A CB -0.490 18.454 19.000 -0.094 0.000 0.814 225 A HN 0.400 nan 8.150 nan 0.000 0.446 226 R N -0.954 119.574 120.500 0.045 0.000 2.115 226 R HA -0.010 4.349 4.340 0.032 0.000 0.230 226 R C 1.870 178.171 176.300 0.001 0.000 1.111 226 R CA 1.408 57.502 56.100 -0.010 0.000 0.976 226 R CB -0.398 29.896 30.300 -0.009 0.000 0.870 226 R HN 0.574 nan 8.270 nan 0.000 0.445 227 I N -1.099 119.461 120.570 -0.016 0.000 2.286 227 I HA -0.221 3.968 4.170 0.032 0.000 0.245 227 I C 1.774 177.860 176.117 -0.053 0.000 1.104 227 I CA 1.285 62.529 61.300 -0.092 0.000 1.397 227 I CB -0.163 37.716 38.000 -0.203 0.000 1.072 227 I HN 0.194 nan 8.210 nan 0.000 0.417 228 W N 1.216 122.561 121.300 0.076 0.000 2.363 228 W HA -0.190 4.498 4.660 0.048 0.000 0.296 228 W C 2.667 179.340 176.519 0.257 0.000 1.212 228 W CA 1.068 58.529 57.345 0.193 0.000 1.260 228 W CB -0.213 29.364 29.460 0.195 0.000 1.131 228 W HN -0.012 nan 8.180 nan 0.000 0.530 229 K N 0.897 121.505 120.400 0.347 0.000 2.074 229 K HA -0.274 4.066 4.320 0.032 0.000 0.209 229 K C 2.146 178.841 176.600 0.158 0.000 1.048 229 K CA 1.917 58.293 56.287 0.148 0.000 0.926 229 K CB -0.202 32.109 32.500 -0.315 0.000 0.713 229 K HN -0.033 nan 8.250 nan 0.000 0.444 230 R N 0.611 121.173 120.500 0.104 0.000 2.075 230 R HA -0.057 4.302 4.340 0.032 0.000 0.232 230 R C 2.204 178.574 176.300 0.117 0.000 1.126 230 R CA 1.486 57.635 56.100 0.081 0.000 0.963 230 R CB -0.042 30.265 30.300 0.013 0.000 0.858 230 R HN 0.165 nan 8.270 nan 0.000 0.435 231 R N -1.278 119.312 120.500 0.149 0.000 2.096 231 R HA -0.154 4.206 4.340 0.032 0.000 0.235 231 R C 1.879 178.291 176.300 0.187 0.000 1.127 231 R CA 1.716 57.896 56.100 0.133 0.000 0.968 231 R CB -0.360 30.019 30.300 0.131 0.000 0.861 231 R HN 0.309 nan 8.270 nan 0.000 0.440 232 Y N -0.108 120.306 120.300 0.190 0.000 2.571 232 Y HA -0.000 4.562 4.550 0.021 0.000 0.294 232 Y C 1.591 177.559 175.900 0.113 0.000 1.141 232 Y CA 1.195 59.395 58.100 0.166 0.000 1.308 232 Y CB 0.212 38.799 38.460 0.212 0.000 1.002 232 Y HN 0.348 nan 8.280 nan 0.000 0.551 233 G N -0.426 108.511 108.800 0.227 0.000 2.147 233 G HA2 -0.254 3.725 3.960 0.032 0.000 0.244 233 G HA3 -0.254 3.725 3.960 0.032 0.000 0.244 233 G C 1.122 176.120 174.900 0.164 0.000 1.005 233 G CA 0.298 45.494 45.100 0.159 0.000 0.713 233 G HN 0.638 nan 8.290 nan 0.000 0.515 234 G N -0.737 108.171 108.800 0.180 0.000 3.126 234 G HA2 0.360 4.339 3.960 0.032 0.000 0.224 234 G HA3 0.360 4.339 3.960 0.032 0.000 0.224 234 G C 0.382 175.327 174.900 0.075 0.000 1.142 234 G CA 0.781 45.957 45.100 0.127 0.000 0.759 234 G HN 0.466 nan 8.290 nan 0.000 0.550 235 D N 1.130 121.586 120.400 0.093 0.000 2.767 235 D HA 0.283 4.943 4.640 0.032 0.000 0.241 235 D C 0.220 176.633 176.300 0.189 0.000 1.187 235 D CA -0.571 53.491 54.000 0.104 0.000 0.999 235 D CB -0.164 40.694 40.800 0.097 0.000 1.042 235 D HN -0.167 nan 8.370 nan 0.000 0.510 236 L N 2.344 123.642 121.223 0.125 0.000 2.461 236 L HA 0.166 4.526 4.340 0.032 0.000 0.272 236 L C 2.004 178.850 176.870 -0.039 0.000 1.197 236 L CA 0.260 55.153 54.840 0.087 0.000 0.836 236 L CB 0.493 42.585 42.059 0.055 0.000 1.105 236 L HN 0.335 nan 8.230 nan 0.000 0.477 237 I N 0.337 120.757 120.570 -0.251 0.000 2.194 237 I HA -0.237 3.953 4.170 0.032 0.000 0.246 237 I C 0.389 176.282 176.117 -0.375 0.000 1.093 237 I CA 1.324 62.141 61.300 -0.805 0.000 1.355 237 I CB 0.273 37.838 38.000 -0.725 0.000 1.046 237 I HN 0.584 nan 8.210 nan 0.000 0.413 238 S N 0.377 115.966 115.700 -0.186 0.000 2.789 238 S HA 0.430 4.920 4.470 0.032 0.000 0.286 238 S C 0.050 174.559 174.600 -0.152 0.000 1.153 238 S CA -0.620 57.518 58.200 -0.103 0.000 1.084 238 S CB 1.587 64.741 63.200 -0.077 0.000 1.036 238 S HN 0.178 nan 8.310 nan 0.000 0.484 239 L N 2.644 123.816 121.223 -0.086 0.000 2.728 239 L HA 0.148 4.507 4.340 0.032 0.000 0.238 239 L C 1.673 178.439 176.870 -0.174 0.000 1.143 239 L CA -0.037 54.768 54.840 -0.057 0.000 0.937 239 L CB -0.264 41.837 42.059 0.071 0.000 1.225 239 L HN 0.834 nan 8.230 nan 0.000 0.507 240 Y N -0.678 119.535 120.300 -0.145 0.000 2.207 240 Y HA -0.081 4.489 4.550 0.033 0.000 0.287 240 Y C -0.778 175.103 175.900 -0.033 0.000 1.156 240 Y CA 0.458 58.475 58.100 -0.138 0.000 1.182 240 Y CB -2.369 36.056 38.460 -0.058 0.000 0.979 240 Y HN 0.139 nan 8.280 nan 0.000 0.521 241 P HA -0.172 nan 4.420 nan 0.000 0.217 241 P C 0.769 177.966 177.300 -0.172 0.000 1.148 241 P CA 1.905 64.823 63.100 -0.303 0.000 0.828 241 P CB -0.245 31.007 31.700 -0.746 0.000 0.783 242 Y N -1.771 118.517 120.300 -0.019 0.000 2.448 242 Y HA 0.098 4.669 4.550 0.035 0.000 0.289 242 Y C 2.227 178.049 175.900 -0.129 0.000 1.114 242 Y CA 0.318 58.449 58.100 0.050 0.000 1.235 242 Y CB -0.962 37.620 38.460 0.202 0.000 1.045 242 Y HN -0.107 nan 8.280 nan 0.000 0.554 243 I N -1.289 119.071 120.570 -0.350 0.000 2.333 243 I HA -0.194 3.995 4.170 0.032 0.000 0.246 243 I C 2.033 177.849 176.117 -0.502 0.000 1.106 243 I CA 0.704 61.471 61.300 -0.887 0.000 1.411 243 I CB -0.421 36.894 38.000 -1.141 0.000 1.082 243 I HN -0.024 nan 8.210 nan 0.000 0.420 244 V N 1.029 120.796 119.914 -0.245 0.000 2.295 244 V HA -0.268 3.871 4.120 0.032 0.000 0.246 244 V C 2.684 178.673 176.094 -0.175 0.000 1.049 244 V CA 2.298 64.441 62.300 -0.261 0.000 1.024 244 V CB -0.840 30.653 31.823 -0.551 0.000 0.648 244 V HN 0.581 nan 8.190 nan 0.000 0.447 245 S N 1.299 116.976 115.700 -0.038 0.000 2.356 245 S HA -0.191 4.298 4.470 0.032 0.000 0.223 245 S C 2.166 176.950 174.600 0.308 0.000 1.032 245 S CA 1.402 59.706 58.200 0.174 0.000 1.005 245 S CB -0.780 62.637 63.200 0.362 0.000 0.867 245 S HN 0.588 nan 8.310 nan 0.000 0.449 246 A N 2.327 125.263 122.820 0.193 0.000 1.873 246 A HA -0.210 4.130 4.320 0.032 0.000 0.218 246 A C 2.079 179.806 177.584 0.239 0.000 1.193 246 A CA 2.094 54.222 52.037 0.151 0.000 0.629 246 A CB -1.292 17.501 19.000 -0.344 0.000 0.826 246 A HN 0.523 nan 8.150 nan 0.000 0.447 247 D N -2.116 118.424 120.400 0.234 0.000 2.117 247 D HA -0.165 4.494 4.640 0.032 0.000 0.197 247 D C 1.738 178.224 176.300 0.310 0.000 0.987 247 D CA 1.447 55.708 54.000 0.436 0.000 0.829 247 D CB -0.350 40.702 40.800 0.420 0.000 0.961 247 D HN 0.551 nan 8.370 nan 0.000 0.460 248 Y N -0.249 120.065 120.300 0.024 0.000 2.128 248 Y HA -0.315 4.254 4.550 0.032 0.000 0.284 248 Y C 1.863 177.648 175.900 -0.192 0.000 1.154 248 Y CA 1.813 59.817 58.100 -0.160 0.000 1.149 248 Y CB -0.443 37.782 38.460 -0.392 0.000 0.976 248 Y HN 0.025 nan 8.280 nan 0.000 0.505 249 Y N -1.765 118.729 120.300 0.324 0.000 2.373 249 Y HA -0.182 4.387 4.550 0.033 0.000 0.293 249 Y C 2.264 178.244 175.900 0.134 0.000 1.129 249 Y CA 1.287 59.509 58.100 0.204 0.000 1.226 249 Y CB -1.098 37.519 38.460 0.261 0.000 1.000 249 Y HN 0.322 nan 8.280 nan 0.000 0.549 250 Y N 1.345 121.790 120.300 0.240 0.000 2.114 250 Y HA -0.237 4.332 4.550 0.032 0.000 0.284 250 Y C 2.228 178.146 175.900 0.030 0.000 1.143 250 Y CA 1.875 60.075 58.100 0.166 0.000 1.135 250 Y CB -0.195 38.478 38.460 0.356 0.000 0.980 250 Y HN -0.027 nan 8.280 nan 0.000 0.499 251 E N 0.205 120.402 120.200 -0.004 0.000 2.110 251 E HA -0.212 4.157 4.350 0.032 0.000 0.193 251 E C 2.211 178.646 176.600 -0.276 0.000 0.988 251 E CA 1.263 57.557 56.400 -0.176 0.000 0.804 251 E CB -0.695 28.945 29.700 -0.099 0.000 0.745 251 E HN 0.512 nan 8.360 nan 0.000 0.458 252 L N 0.711 121.748 121.223 -0.310 0.000 2.046 252 L HA -0.129 4.230 4.340 0.032 0.000 0.208 252 L C 1.916 178.702 176.870 -0.140 0.000 1.077 252 L CA 1.777 56.461 54.840 -0.260 0.000 0.747 252 L CB 0.086 41.980 42.059 -0.276 0.000 0.896 252 L HN -0.073 nan 8.230 nan 0.000 0.432 253 R N -1.173 119.254 120.500 -0.121 0.000 2.476 253 R HA 0.082 4.442 4.340 0.032 0.000 0.276 253 R C 1.812 178.009 176.300 -0.170 0.000 0.941 253 R CA 0.344 56.405 56.100 -0.065 0.000 1.088 253 R CB 0.201 30.558 30.300 0.094 0.000 1.216 253 R HN 0.395 nan 8.270 nan 0.000 0.533 254 K N 0.405 120.591 120.400 -0.356 0.000 2.211 254 K HA -0.115 4.224 4.320 0.032 0.000 0.204 254 K C 0.143 176.611 176.600 -0.220 0.000 1.047 254 K CA 1.537 57.557 56.287 -0.445 0.000 0.935 254 K CB 0.122 32.118 32.500 -0.839 0.000 0.728 254 K HN -0.069 nan 8.250 nan 0.000 0.452 255 D N 0.624 120.910 120.400 -0.190 0.000 2.501 255 D HA 0.157 4.816 4.640 0.032 0.000 0.226 255 D C -0.090 176.116 176.300 -0.157 0.000 1.198 255 D CA -0.040 53.880 54.000 -0.134 0.000 0.830 255 D CB 0.472 41.204 40.800 -0.114 0.000 1.014 255 D HN 0.200 nan 8.370 nan 0.000 0.496 259 Q N -0.048 119.756 119.800 0.006 0.000 2.119 259 Q HA -0.089 4.270 4.340 0.032 0.000 0.201 259 Q C 2.004 178.108 176.000 0.174 0.000 0.972 259 Q CA 1.497 57.327 55.803 0.046 0.000 0.847 259 Q CB -0.472 28.268 28.738 0.003 0.000 0.903 259 Q HN 0.435 nan 8.270 nan 0.000 0.433 260 Y N 0.275 120.665 120.300 0.150 0.000 2.181 260 Y HA -0.222 4.348 4.550 0.032 0.000 0.288 260 Y C 2.359 178.356 175.900 0.162 0.000 1.146 260 Y CA 0.706 58.892 58.100 0.143 0.000 1.164 260 Y CB -1.241 37.303 38.460 0.139 0.000 0.982 260 Y HN 0.305 nan 8.280 nan 0.000 0.515 261 Y N 1.320 121.744 120.300 0.207 0.000 2.163 261 Y HA -0.157 4.412 4.550 0.033 0.000 0.288 261 Y C 2.090 178.050 175.900 0.100 0.000 1.136 261 Y CA 1.617 59.797 58.100 0.133 0.000 1.147 261 Y CB -0.355 38.168 38.460 0.106 0.000 0.987 261 Y HN 0.000 nan 8.280 nan 0.000 0.509 262 E N 0.467 120.588 120.200 -0.132 0.000 2.110 262 E HA -0.221 4.148 4.350 0.032 0.000 0.193 262 E C 2.127 178.664 176.600 -0.105 0.000 0.988 262 E CA 1.495 57.747 56.400 -0.247 0.000 0.804 262 E CB -0.268 29.363 29.700 -0.116 0.000 0.745 262 E HN 0.702 nan 8.360 nan 0.000 0.458 263 Q N 0.014 119.823 119.800 0.015 0.000 2.119 263 Q HA -0.035 4.324 4.340 0.032 0.000 0.201 263 Q C 2.153 178.096 176.000 -0.096 0.000 0.972 263 Q CA 1.244 57.048 55.803 0.002 0.000 0.847 263 Q CB -0.105 28.696 28.738 0.106 0.000 0.903 263 Q HN 0.217 nan 8.270 nan 0.000 0.433 264 A N 1.507 124.340 122.820 0.022 0.000 1.877 264 A HA -0.218 4.122 4.320 0.032 0.000 0.216 264 A C 1.911 179.551 177.584 0.093 0.000 1.186 264 A CA 1.455 53.597 52.037 0.174 0.000 0.620 264 A CB -0.315 18.857 19.000 0.287 0.000 0.822 264 A HN 0.160 nan 8.150 nan 0.000 0.443 265 K N -0.618 119.759 120.400 -0.039 0.000 2.103 265 K HA -0.170 4.170 4.320 0.032 0.000 0.207 265 K C 2.349 178.865 176.600 -0.140 0.000 1.048 265 K CA 1.471 57.680 56.287 -0.130 0.000 0.930 265 K CB -0.161 32.207 32.500 -0.219 0.000 0.716 265 K HN 0.521 nan 8.250 nan 0.000 0.444 266 Q N 0.636 120.366 119.800 -0.117 0.000 2.050 266 Q HA -0.126 4.233 4.340 0.032 0.000 0.202 266 Q C 2.328 178.232 176.000 -0.159 0.000 0.980 266 Q CA 1.212 56.943 55.803 -0.119 0.000 0.840 266 Q CB -0.251 28.451 28.738 -0.061 0.000 0.898 266 Q HN 0.361 nan 8.270 nan 0.000 0.424 267 L N 0.305 121.459 121.223 -0.115 0.000 2.046 267 L HA -0.186 4.173 4.340 0.032 0.000 0.208 267 L C 2.554 179.389 176.870 -0.059 0.000 1.077 267 L CA 1.132 55.938 54.840 -0.057 0.000 0.747 267 L CB -0.684 41.514 42.059 0.230 0.000 0.896 267 L HN 0.151 nan 8.230 nan 0.000 0.432 268 A N -0.400 122.304 122.820 -0.195 0.000 1.940 268 A HA -0.274 4.066 4.320 0.032 0.000 0.219 268 A C 2.224 179.683 177.584 -0.209 0.000 1.176 268 A CA 1.965 53.743 52.037 -0.431 0.000 0.631 268 A CB -0.501 18.063 19.000 -0.726 0.000 0.814 268 A HN 0.460 nan 8.150 nan 0.000 0.446 269 E N -0.789 119.290 120.200 -0.202 0.000 2.077 269 E HA -0.202 4.167 4.350 0.032 0.000 0.193 269 E C 2.267 178.758 176.600 -0.183 0.000 0.989 269 E CA 1.157 57.456 56.400 -0.169 0.000 0.800 269 E CB -0.063 29.541 29.700 -0.160 0.000 0.746 269 E HN 0.570 nan 8.360 nan 0.000 0.452 270 Q N -0.465 119.158 119.800 -0.294 0.000 2.084 270 Q HA -0.168 4.191 4.340 0.032 0.000 0.202 270 Q C 2.060 177.922 176.000 -0.230 0.000 0.978 270 Q CA 1.193 56.743 55.803 -0.420 0.000 0.844 270 Q CB -0.264 27.892 28.738 -0.970 0.000 0.898 270 Q HN 0.333 nan 8.270 nan 0.000 0.426 271 F N 1.415 121.337 119.950 -0.045 0.000 2.163 271 F HA -0.062 4.485 4.527 0.034 0.000 0.297 271 F C 2.113 177.854 175.800 -0.098 0.000 1.094 271 F CA 0.674 58.657 58.000 -0.029 0.000 1.290 271 F CB -0.499 38.479 39.000 -0.035 0.000 1.017 271 F HN 0.127 nan 8.300 nan 0.000 0.483 272 N N 0.237 118.975 118.700 0.063 0.000 2.309 272 N HA -0.095 4.664 4.740 0.032 0.000 0.182 272 N C 1.968 177.478 175.510 -0.001 0.000 1.018 272 N CA 1.081 54.134 53.050 0.005 0.000 0.876 272 N CB -0.376 38.084 38.487 -0.046 0.000 0.972 272 N HN 0.240 nan 8.380 nan 0.000 0.434 273 A N 1.031 123.843 122.820 -0.014 0.000 2.067 273 A HA 0.003 4.342 4.320 0.032 0.000 0.219 273 A C 1.131 178.731 177.584 0.028 0.000 1.158 273 A CA 0.368 52.400 52.037 -0.009 0.000 0.661 273 A CB -0.347 18.631 19.000 -0.036 0.000 0.801 273 A HN 0.180 nan 8.150 nan 0.000 0.452 274 L N 1.468 122.723 121.223 0.053 0.000 2.410 274 L HA 0.221 4.581 4.340 0.032 0.000 0.273 274 L C -2.170 174.760 176.870 0.099 0.000 1.152 274 L CA -1.903 52.991 54.840 0.091 0.000 0.855 274 L CB 0.542 42.650 42.059 0.081 0.000 1.129 274 L HN 0.098 nan 8.230 nan 0.000 0.463 275 P HA 0.117 nan 4.420 nan 0.000 0.271 275 P C 0.659 178.076 177.300 0.195 0.000 1.216 275 P CA 0.184 63.364 63.100 0.135 0.000 0.771 275 P CB 1.119 32.896 31.700 0.127 0.000 0.864 276 G N 1.043 109.940 108.800 0.162 0.000 2.143 276 G HA2 -0.148 3.831 3.960 0.032 0.000 0.249 276 G HA3 -0.148 3.831 3.960 0.032 0.000 0.249 276 G C -0.263 174.742 174.900 0.176 0.000 0.981 276 G CA -0.031 45.192 45.100 0.204 0.000 0.665 276 G HN 0.578 nan 8.290 nan 0.000 0.528 277 V N 2.687 122.647 119.914 0.078 0.000 2.623 277 V HA 0.768 4.907 4.120 0.032 0.000 0.304 277 V C 0.003 176.081 176.094 -0.026 0.000 1.054 277 V CA -0.442 61.793 62.300 -0.109 0.000 0.882 277 V CB 1.917 33.602 31.823 -0.230 0.000 1.002 277 V HN 0.729 nan 8.190 nan 0.000 0.424 278 H N 1.596 120.537 119.070 -0.215 0.000 2.977 278 H HA 0.740 5.315 4.556 0.032 0.000 0.350 278 H C -0.816 174.367 175.328 -0.242 0.000 1.238 278 H CA -0.376 55.553 56.048 -0.199 0.000 1.124 278 H CB 2.111 31.764 29.762 -0.181 0.000 1.866 278 H HN 0.602 nan 8.280 nan 0.000 0.550 279 T N -0.754 113.701 114.554 -0.165 0.000 2.945 279 T HA 0.538 4.907 4.350 0.032 0.000 0.286 279 T C -0.083 174.505 174.700 -0.186 0.000 1.025 279 T CA -0.529 61.441 62.100 -0.218 0.000 1.039 279 T CB 1.405 70.077 68.868 -0.326 0.000 1.068 279 T HN 0.840 nan 8.240 nan 0.000 0.497 280 T N 0.167 114.613 114.554 -0.180 0.000 2.890 280 T HA 0.596 4.965 4.350 0.032 0.000 0.295 280 T C -3.010 171.655 174.700 -0.060 0.000 0.993 280 T CA -1.822 60.184 62.100 -0.158 0.000 0.979 280 T CB 1.545 70.242 68.868 -0.284 0.000 0.967 280 T HN 0.556 nan 8.240 nan 0.000 0.441 281 P HA 0.137 nan 4.420 nan 0.000 0.272 281 P C 0.820 178.058 177.300 -0.103 0.000 1.240 281 P CA -0.229 62.821 63.100 -0.083 0.000 0.791 281 P CB 1.107 32.758 31.700 -0.083 0.000 0.978 282 E N 0.216 120.358 120.200 -0.098 0.000 2.058 282 E HA -0.087 4.283 4.350 0.032 0.000 0.194 282 E C -0.182 176.330 176.600 -0.147 0.000 0.997 282 E CA 1.149 57.481 56.400 -0.114 0.000 0.801 282 E CB 0.064 29.710 29.700 -0.090 0.000 0.746 282 E HN 0.173 nan 8.360 nan 0.000 0.450 283 V N 2.940 122.790 119.914 -0.107 0.000 2.357 283 V HA 0.294 4.434 4.120 0.032 0.000 0.284 283 V C -2.310 173.749 176.094 -0.059 0.000 1.018 283 V CA -1.819 60.427 62.300 -0.090 0.000 0.841 283 V CB 1.199 32.996 31.823 -0.042 0.000 0.991 283 V HN 0.144 nan 8.190 nan 0.000 0.437 284 P HA 0.070 nan 4.420 nan 0.000 0.269 284 P C 0.513 177.866 177.300 0.090 0.000 1.215 284 P CA 0.071 63.205 63.100 0.057 0.000 0.780 284 P CB 0.709 32.519 31.700 0.182 0.000 0.898 285 V N -0.943 118.913 119.914 -0.097 0.000 3.214 285 V HA 0.368 4.508 4.120 0.032 0.000 0.330 285 V C 0.248 176.062 176.094 -0.468 0.000 1.403 285 V CA 0.552 62.592 62.300 -0.432 0.000 1.143 285 V CB -0.823 30.346 31.823 -1.090 0.000 1.098 285 V HN 0.661 nan 8.190 nan 0.000 0.463 286 S N -0.036 115.609 115.700 -0.092 0.000 2.815 286 S HA 0.400 4.890 4.470 0.032 0.000 0.296 286 S C -0.601 174.138 174.600 0.231 0.000 1.224 286 S CA -0.280 57.889 58.200 -0.053 0.000 0.938 286 S CB 0.867 64.004 63.200 -0.105 0.000 1.285 286 S HN 0.632 nan 8.310 nan 0.000 0.549 290 H N 0.767 119.953 119.070 0.193 0.000 2.463 290 H HA 0.680 5.255 4.556 0.031 0.000 0.332 290 H C -1.366 174.079 175.328 0.195 0.000 1.127 290 H CA -1.119 55.007 56.048 0.129 0.000 1.238 290 H CB 2.342 32.223 29.762 0.199 0.000 1.478 290 H HN 0.601 nan 8.280 nan 0.000 0.499 291 L N 4.118 125.432 121.223 0.152 0.000 2.294 291 L HA 0.210 4.569 4.340 0.032 0.000 0.283 291 L C -0.899 175.852 176.870 -0.198 0.000 1.015 291 L CA -0.266 54.489 54.840 -0.142 0.000 0.831 291 L CB 0.289 42.105 42.059 -0.406 0.000 1.217 291 L HN 0.671 nan 8.230 nan 0.000 0.420 292 H N 5.354 124.103 119.070 -0.535 0.000 2.467 292 H HA 0.385 4.960 4.556 0.032 0.000 0.326 292 H C -1.232 173.751 175.328 -0.574 0.000 1.094 292 H CA -0.460 55.340 56.048 -0.414 0.000 1.253 292 H CB 1.131 30.494 29.762 -0.666 0.000 1.439 292 H HN 0.443 nan 8.280 nan 0.000 0.479 293 F N 1.533 121.522 119.950 0.065 0.000 2.467 293 F HA 0.120 4.665 4.527 0.031 0.000 0.336 293 F C 0.443 176.351 175.800 0.180 0.000 1.123 293 F CA -1.060 56.989 58.000 0.083 0.000 0.964 293 F CB 1.160 40.199 39.000 0.066 0.000 1.136 293 F HN 0.442 nan 8.300 nan 0.000 0.447 294 D N 2.116 122.718 120.400 0.338 0.000 2.455 294 D HA 0.435 5.095 4.640 0.032 0.000 0.241 294 D C 0.576 177.034 176.300 0.263 0.000 1.138 294 D CA 1.119 55.292 54.000 0.288 0.000 0.877 294 D CB 1.050 41.983 40.800 0.221 0.000 1.187 294 D HN 0.897 nan 8.370 nan 0.000 0.451 295 G N 1.614 110.538 108.800 0.207 0.000 2.603 295 G HA2 -0.073 3.906 3.960 0.032 0.000 0.686 295 G HA3 -0.073 3.906 3.960 0.032 0.000 0.686 295 G C -0.864 174.098 174.900 0.104 0.000 1.286 295 G CA -0.858 44.324 45.100 0.138 0.000 0.871 295 G HN 0.360 nan 8.290 nan 0.000 0.568 296 Q N -0.612 119.217 119.800 0.048 0.000 2.194 296 Q HA 0.721 5.081 4.340 0.032 0.000 0.245 296 Q C 1.677 177.668 176.000 -0.014 0.000 0.993 296 Q CA -0.137 55.668 55.803 0.003 0.000 0.930 296 Q CB 1.386 30.118 28.738 -0.011 0.000 1.238 296 Q HN 1.410 nan 8.270 nan 0.000 0.486 297 A N 0.748 123.545 122.820 -0.039 0.000 1.940 297 A HA -0.182 4.158 4.320 0.032 0.000 0.219 297 A C 1.943 179.499 177.584 -0.047 0.000 1.176 297 A CA 2.273 54.277 52.037 -0.055 0.000 0.631 297 A CB -0.815 18.153 19.000 -0.054 0.000 0.814 297 A HN 0.769 nan 8.150 nan 0.000 0.446 298 A N -0.093 122.707 122.820 -0.033 0.000 2.024 298 A HA -0.186 4.154 4.320 0.032 0.000 0.220 298 A C 1.711 179.276 177.584 -0.030 0.000 1.164 298 A CA 1.795 53.815 52.037 -0.028 0.000 0.643 298 A CB -0.417 18.570 19.000 -0.020 0.000 0.806 298 A HN 0.562 nan 8.150 nan 0.000 0.451 299 D N -0.347 120.038 120.400 -0.025 0.000 2.162 299 D HA -0.035 4.624 4.640 0.032 0.000 0.205 299 D C 1.713 177.984 176.300 -0.049 0.000 0.964 299 D CA 0.900 54.885 54.000 -0.025 0.000 0.847 299 D CB -0.093 40.709 40.800 0.003 0.000 0.988 299 D HN 0.367 nan 8.370 nan 0.000 0.480 300 I N 0.634 121.171 120.570 -0.056 0.000 2.628 300 I HA -0.069 4.120 4.170 0.032 0.000 0.255 300 I C 2.519 178.556 176.117 -0.133 0.000 1.119 300 I CA 0.449 61.691 61.300 -0.096 0.000 1.448 300 I CB -1.231 36.683 38.000 -0.142 0.000 1.133 300 I HN -0.108 nan 8.210 nan 0.000 0.438 301 S N 2.185 117.816 115.700 -0.116 0.000 2.372 301 S HA -0.138 4.351 4.470 0.032 0.000 0.227 301 S C -0.216 174.343 174.600 -0.068 0.000 1.044 301 S CA 2.065 60.208 58.200 -0.094 0.000 1.050 301 S CB -1.213 61.949 63.200 -0.064 0.000 0.901 301 S HN 0.162 nan 8.310 nan 0.000 0.447 302 P HA -0.071 nan 4.420 nan 0.000 0.216 302 P C 1.175 178.433 177.300 -0.071 0.000 1.150 302 P CA 1.336 64.403 63.100 -0.056 0.000 0.837 302 P CB -0.088 31.578 31.700 -0.057 0.000 0.786 303 K N -0.536 119.795 120.400 -0.116 0.000 2.002 303 K HA -0.078 4.261 4.320 0.032 0.000 0.209 303 K C 2.120 178.679 176.600 -0.069 0.000 1.048 303 K CA 1.215 57.404 56.287 -0.165 0.000 0.930 303 K CB -0.827 31.446 32.500 -0.379 0.000 0.714 303 K HN 0.150 nan 8.250 nan 0.000 0.438 304 L N 1.153 122.360 121.223 -0.026 0.000 2.046 304 L HA -0.205 4.154 4.340 0.032 0.000 0.208 304 L C 2.709 179.611 176.870 0.053 0.000 1.077 304 L CA 1.288 56.149 54.840 0.035 0.000 0.747 304 L CB -0.477 41.573 42.059 -0.016 0.000 0.896 304 L HN 0.331 nan 8.230 nan 0.000 0.432 305 E N 0.238 120.452 120.200 0.023 0.000 2.033 305 E HA -0.352 4.017 4.350 0.032 0.000 0.199 305 E C 2.180 178.803 176.600 0.038 0.000 1.011 305 E CA 2.018 58.440 56.400 0.036 0.000 0.815 305 E CB -0.119 29.589 29.700 0.013 0.000 0.755 305 E HN 0.477 nan 8.360 nan 0.000 0.451 306 Q N 0.126 119.934 119.800 0.013 0.000 2.030 306 Q HA -0.173 4.186 4.340 0.032 0.000 0.204 306 Q C 2.344 178.363 176.000 0.033 0.000 0.986 306 Q CA 2.178 57.988 55.803 0.011 0.000 0.843 306 Q CB -0.059 28.671 28.738 -0.014 0.000 0.904 306 Q HN 0.275 nan 8.270 nan 0.000 0.420 307 V N 1.129 121.066 119.914 0.038 0.000 2.278 307 V HA -0.361 3.779 4.120 0.032 0.000 0.251 307 V C 2.342 178.510 176.094 0.124 0.000 1.062 307 V CA 2.450 64.791 62.300 0.069 0.000 1.038 307 V CB -0.671 31.180 31.823 0.046 0.000 0.646 307 V HN 0.489 nan 8.190 nan 0.000 0.447 308 Q N -0.836 119.050 119.800 0.144 0.000 2.083 308 Q HA -0.197 4.163 4.340 0.032 0.000 0.198 308 Q C 2.319 178.372 176.000 0.088 0.000 0.969 308 Q CA 1.516 57.414 55.803 0.159 0.000 0.838 308 Q CB -0.180 28.673 28.738 0.192 0.000 0.900 308 Q HN 0.697 nan 8.270 nan 0.000 0.436 309 E N 0.988 121.228 120.200 0.067 0.000 2.070 309 E HA -0.233 4.136 4.350 0.032 0.000 0.197 309 E C 1.912 178.533 176.600 0.036 0.000 1.004 309 E CA 1.384 57.809 56.400 0.042 0.000 0.805 309 E CB 0.041 29.761 29.700 0.033 0.000 0.744 309 E HN 0.362 nan 8.360 nan 0.000 0.451 310 E N -0.422 119.804 120.200 0.042 0.000 2.028 310 E HA -0.137 4.232 4.350 0.032 0.000 0.190 310 E C 2.349 178.973 176.600 0.041 0.000 0.984 310 E CA 1.686 58.108 56.400 0.037 0.000 0.800 310 E CB -0.064 29.658 29.700 0.037 0.000 0.758 310 E HN 0.340 nan 8.360 nan 0.000 0.448 311 T N -2.687 111.904 114.554 0.062 0.000 2.942 311 T HA 0.078 4.447 4.350 0.032 0.000 0.265 311 T C 1.717 176.433 174.700 0.026 0.000 1.062 311 T CA 0.770 62.906 62.100 0.061 0.000 1.139 311 T CB 0.025 68.961 68.868 0.113 0.000 0.883 311 T HN 0.333 nan 8.240 nan 0.000 0.468 312 G N 0.898 109.709 108.800 0.018 0.000 2.155 312 G HA2 -0.185 3.795 3.960 0.032 0.000 0.257 312 G HA3 -0.185 3.795 3.960 0.032 0.000 0.257 312 G C -0.194 174.664 174.900 -0.072 0.000 0.983 312 G CA 0.247 45.333 45.100 -0.024 0.000 0.676 312 G HN 0.780 nan 8.290 nan 0.000 0.528 313 L N 1.664 122.847 121.223 -0.066 0.000 2.280 313 L HA 0.751 5.111 4.340 0.032 0.000 0.287 313 L C 0.783 177.518 176.870 -0.225 0.000 1.023 313 L CA -0.562 54.163 54.840 -0.193 0.000 0.819 313 L CB 1.038 42.947 42.059 -0.251 0.000 1.212 313 L HN 0.371 nan 8.230 nan 0.000 0.420 314 G N 4.158 112.770 108.800 -0.313 0.000 2.396 314 G HA2 0.252 4.231 3.960 0.032 0.000 0.292 314 G HA3 0.252 4.231 3.960 0.032 0.000 0.292 314 G C 0.189 175.108 174.900 0.033 0.000 1.106 314 G CA -0.154 44.823 45.100 -0.204 0.000 1.055 314 G HN 0.691 nan 8.290 nan 0.000 0.424 315 F N 2.069 122.197 119.950 0.297 0.000 2.317 315 F HA 0.211 4.757 4.527 0.032 0.000 0.290 315 F C 0.976 176.938 175.800 0.270 0.000 1.075 315 F CA 0.362 58.542 58.000 0.299 0.000 1.380 315 F CB 0.472 39.623 39.000 0.252 0.000 1.093 315 F HN 0.217 nan 8.300 nan 0.000 0.524 316 V N -0.340 119.816 119.914 0.402 0.000 2.567 316 V HA 0.428 4.567 4.120 0.032 0.000 0.298 316 V C 0.579 176.498 176.094 -0.291 0.000 1.047 316 V CA -0.484 61.806 62.300 -0.018 0.000 0.880 316 V CB 1.131 32.949 31.823 -0.008 0.000 1.009 316 V HN 0.223 nan 8.190 nan 0.000 0.429 317 G N 3.520 111.775 108.800 -0.908 0.000 2.744 317 G HA2 0.279 4.259 3.960 0.032 0.000 0.211 317 G HA3 0.279 4.259 3.960 0.032 0.000 0.211 317 G C 0.077 174.811 174.900 -0.277 0.000 1.146 317 G CA 0.716 45.155 45.100 -1.102 0.000 0.787 317 G HN 0.927 nan 8.290 nan 0.000 0.534 318 Y N -2.358 117.757 120.300 -0.308 0.000 2.620 318 Y HA 0.686 5.257 4.550 0.034 0.000 0.331 318 Y C -1.733 174.077 175.900 -0.150 0.000 1.173 318 Y CA -1.918 56.070 58.100 -0.186 0.000 1.076 318 Y CB 0.692 39.047 38.460 -0.175 0.000 1.336 318 Y HN -0.115 nan 8.280 nan 0.000 0.459 319 L N 2.630 123.796 121.223 -0.094 0.000 2.333 319 L HA 0.870 5.229 4.340 0.032 0.000 0.269 319 L C -1.061 175.828 176.870 0.031 0.000 1.010 319 L CA -1.516 53.248 54.840 -0.128 0.000 0.818 319 L CB 2.282 44.265 42.059 -0.126 0.000 1.306 319 L HN 0.616 nan 8.230 nan 0.000 0.430 320 V N 0.898 120.796 119.914 -0.026 0.000 2.407 320 V HA 0.262 4.401 4.120 0.032 0.000 0.291 320 V C -0.710 175.303 176.094 -0.134 0.000 1.018 320 V CA -0.801 61.479 62.300 -0.034 0.000 0.842 320 V CB 1.593 33.412 31.823 -0.007 0.000 0.996 320 V HN 0.594 nan 8.190 nan 0.000 0.426 321 D N 4.756 125.080 120.400 -0.126 0.000 2.389 321 D HA 0.358 5.017 4.640 0.032 0.000 0.247 321 D C 0.202 176.347 176.300 -0.258 0.000 1.128 321 D CA 0.212 54.105 54.000 -0.178 0.000 0.884 321 D CB 1.232 41.965 40.800 -0.112 0.000 1.194 321 D HN 0.381 nan 8.370 nan 0.000 0.441 322 K N 1.043 121.183 120.400 -0.432 0.000 2.082 322 K HA 0.292 4.631 4.320 0.032 0.000 0.242 322 K C -0.794 175.601 176.600 -0.341 0.000 1.070 322 K CA -0.693 55.288 56.287 -0.510 0.000 0.892 322 K CB 0.409 32.231 32.500 -1.129 0.000 1.417 322 K HN 0.172 nan 8.250 nan 0.000 0.541 323 D N 1.003 121.283 120.400 -0.201 0.000 2.402 323 D HA 0.246 4.905 4.640 0.032 0.000 0.235 323 D C 0.868 177.256 176.300 0.146 0.000 1.226 323 D CA 0.726 54.737 54.000 0.019 0.000 0.918 323 D CB -0.143 40.723 40.800 0.109 0.000 1.043 323 D HN 0.748 nan 8.370 nan 0.000 0.506 324 G N 2.198 111.052 108.800 0.090 0.000 2.184 324 G HA2 -0.294 3.686 3.960 0.032 0.000 0.264 324 G HA3 -0.294 3.686 3.960 0.032 0.000 0.264 324 G C 0.063 175.119 174.900 0.260 0.000 0.975 324 G CA 1.046 46.241 45.100 0.159 0.000 0.642 324 G HN 0.589 nan 8.290 nan 0.000 0.536 325 Y N -1.716 118.614 120.300 0.051 0.000 2.655 325 Y HA 0.713 5.283 4.550 0.032 0.000 0.336 325 Y C 0.089 175.993 175.900 0.006 0.000 1.154 325 Y CA -1.817 56.316 58.100 0.056 0.000 1.055 325 Y CB 0.529 39.033 38.460 0.074 0.000 1.295 325 Y HN 0.855 nan 8.280 nan 0.000 0.465 326 C N 0.173 119.477 119.300 0.006 0.000 2.889 326 C HA 0.928 5.407 4.460 0.032 0.000 0.307 326 C C -0.520 174.468 174.990 -0.004 0.000 1.251 326 C CA -0.725 58.219 59.018 -0.123 0.000 1.593 326 C CB 1.254 28.968 27.740 -0.043 0.000 2.104 326 C HN 1.060 nan 8.230 nan 0.000 0.476 327 S N 0.038 115.659 115.700 -0.131 0.000 2.549 327 S HA 0.860 5.349 4.470 0.032 0.000 0.280 327 S C -0.855 173.612 174.600 -0.221 0.000 1.109 327 S CA 0.009 58.102 58.200 -0.179 0.000 0.905 327 S CB 2.051 65.061 63.200 -0.316 0.000 1.081 327 S HN 1.227 nan 8.310 nan 0.000 0.477 328 T N 1.654 116.044 114.554 -0.273 0.000 2.883 328 T HA 0.489 4.858 4.350 0.032 0.000 0.301 328 T C -1.774 172.699 174.700 -0.379 0.000 1.158 328 T CA -0.533 61.257 62.100 -0.518 0.000 1.007 328 T CB 1.738 70.183 68.868 -0.704 0.000 1.186 328 T HN 0.703 nan 8.240 nan 0.000 0.499 329 E N 2.785 122.796 120.200 -0.314 0.000 2.166 329 E HA 0.495 4.864 4.350 0.032 0.000 0.275 329 E C -0.882 175.602 176.600 -0.194 0.000 0.941 329 E CA -0.757 55.560 56.400 -0.138 0.000 0.784 329 E CB 0.622 30.322 29.700 -0.001 0.000 1.115 329 E HN 0.358 nan 8.360 nan 0.000 0.399 330 I N 3.234 123.592 120.570 -0.354 0.000 2.378 330 I HA 0.251 4.441 4.170 0.032 0.000 0.291 330 I C -0.468 175.401 176.117 -0.412 0.000 0.992 330 I CA -0.633 60.382 61.300 -0.474 0.000 1.154 330 I CB 1.264 38.696 38.000 -0.948 0.000 1.315 330 I HN 0.384 nan 8.210 nan 0.000 0.448 331 S N 5.279 120.832 115.700 -0.246 0.000 2.596 331 S HA 0.502 4.992 4.470 0.032 0.000 0.318 331 S C -0.149 174.315 174.600 -0.227 0.000 1.097 331 S CA -0.537 57.542 58.200 -0.203 0.000 1.080 331 S CB 1.993 65.103 63.200 -0.151 0.000 0.991 331 S HN 0.286 nan 8.310 nan 0.000 0.471 332 V N 3.495 123.289 119.914 -0.200 0.000 2.583 332 V HA 0.716 4.855 4.120 0.032 0.000 0.287 332 V C 0.965 176.702 176.094 -0.595 0.000 1.051 332 V CA 0.247 62.404 62.300 -0.239 0.000 1.010 332 V CB 1.054 32.828 31.823 -0.083 0.000 0.988 332 V HN 1.012 nan 8.190 nan 0.000 0.478 333 G N 2.214 110.572 108.800 -0.737 0.000 3.107 333 G HA2 0.308 4.287 3.960 0.032 0.000 0.233 333 G HA3 0.308 4.287 3.960 0.032 0.000 0.233 333 G C -0.019 174.633 174.900 -0.413 0.000 1.168 333 G CA -0.165 44.179 45.100 -1.260 0.000 0.801 333 G HN 0.456 nan 8.290 nan 0.000 0.605 334 D N 0.200 120.695 120.400 0.157 0.000 2.219 334 D HA 0.016 4.675 4.640 0.032 0.000 0.205 334 D C 2.566 178.985 176.300 0.198 0.000 0.970 334 D CA 1.219 55.420 54.000 0.336 0.000 0.851 334 D CB -0.124 40.905 40.800 0.382 0.000 0.943 334 D HN 0.350 nan 8.370 nan 0.000 0.488 335 A N 0.266 123.158 122.820 0.120 0.000 1.877 335 A HA -0.243 4.096 4.320 0.032 0.000 0.216 335 A C 2.170 179.816 177.584 0.104 0.000 1.186 335 A CA 1.207 53.296 52.037 0.087 0.000 0.620 335 A CB -1.069 17.960 19.000 0.048 0.000 0.822 335 A HN 0.302 nan 8.150 nan 0.000 0.443 336 Y N 0.899 121.209 120.300 0.017 0.000 2.128 336 Y HA -0.134 4.435 4.550 0.033 0.000 0.284 336 Y C 2.423 178.362 175.900 0.065 0.000 1.154 336 Y CA 1.553 59.677 58.100 0.040 0.000 1.149 336 Y CB -0.793 37.707 38.460 0.067 0.000 0.976 336 Y HN 0.231 nan 8.280 nan 0.000 0.505 337 G N -0.741 108.135 108.800 0.127 0.000 2.559 337 G HA2 -0.184 3.795 3.960 0.032 0.000 0.216 337 G HA3 -0.184 3.795 3.960 0.032 0.000 0.216 337 G C 1.274 176.164 174.900 -0.017 0.000 1.126 337 G CA 0.718 45.846 45.100 0.046 0.000 0.778 337 G HN 0.546 nan 8.290 nan 0.000 0.543 338 E N -0.525 119.665 120.200 -0.016 0.000 2.479 338 E HA 0.183 4.553 4.350 0.032 0.000 0.193 338 E C 0.223 176.778 176.600 -0.075 0.000 1.049 338 E CA -0.321 56.065 56.400 -0.024 0.000 0.870 338 E CB 0.210 29.916 29.700 0.010 0.000 0.944 338 E HN 0.334 nan 8.360 nan 0.000 0.492 339 L N 2.947 124.078 121.223 -0.153 0.000 2.278 339 L HA 0.174 4.533 4.340 0.032 0.000 0.287 339 L C 0.153 176.924 176.870 -0.165 0.000 1.072 339 L CA -0.890 53.846 54.840 -0.175 0.000 0.819 339 L CB 0.195 42.100 42.059 -0.256 0.000 1.176 339 L HN 0.056 nan 8.230 nan 0.000 0.435 340 D N 1.349 121.693 120.400 -0.094 0.000 2.384 340 D HA -0.019 4.641 4.640 0.032 0.000 0.244 340 D C 0.796 177.062 176.300 -0.057 0.000 1.251 340 D CA -0.515 53.445 54.000 -0.066 0.000 0.961 340 D CB 0.802 41.580 40.800 -0.036 0.000 1.116 340 D HN 0.371 nan 8.370 nan 0.000 0.484 341 Q N -0.538 119.242 119.800 -0.034 0.000 2.124 341 Q HA -0.241 4.118 4.340 0.032 0.000 0.202 341 Q C 2.008 178.016 176.000 0.013 0.000 0.977 341 Q CA 2.244 58.040 55.803 -0.012 0.000 0.850 341 Q CB -0.428 28.307 28.738 -0.004 0.000 0.901 341 Q HN 0.718 nan 8.270 nan 0.000 0.429 342 Q N -1.141 118.665 119.800 0.010 0.000 2.079 342 Q HA -0.097 4.262 4.340 0.032 0.000 0.200 342 Q C 1.739 177.758 176.000 0.032 0.000 0.974 342 Q CA 2.310 58.127 55.803 0.023 0.000 0.840 342 Q CB -0.676 28.072 28.738 0.015 0.000 0.898 342 Q HN 0.322 nan 8.270 nan 0.000 0.430 343 T N 0.479 115.039 114.554 0.011 0.000 2.788 343 T HA -0.099 4.270 4.350 0.032 0.000 0.268 343 T C 1.682 176.403 174.700 0.034 0.000 1.044 343 T CA 1.563 63.666 62.100 0.006 0.000 1.139 343 T CB -0.154 68.696 68.868 -0.031 0.000 0.867 343 T HN 0.356 nan 8.240 nan 0.000 0.454 344 R N 0.905 121.435 120.500 0.050 0.000 2.066 344 R HA -0.049 4.310 4.340 0.032 0.000 0.232 344 R C 2.287 178.761 176.300 0.290 0.000 1.131 344 R CA 1.499 57.705 56.100 0.176 0.000 0.955 344 R CB -0.287 30.114 30.300 0.168 0.000 0.851 344 R HN 0.305 nan 8.270 nan 0.000 0.432 345 D N 0.722 121.230 120.400 0.181 0.000 2.123 345 D HA -0.139 4.520 4.640 0.032 0.000 0.196 345 D C 1.806 178.213 176.300 0.179 0.000 0.992 345 D CA 1.633 55.737 54.000 0.173 0.000 0.833 345 D CB -0.303 40.553 40.800 0.093 0.000 0.954 345 D HN 0.264 nan 8.370 nan 0.000 0.455 346 A N 0.634 123.535 122.820 0.134 0.000 1.898 346 A HA 0.025 4.365 4.320 0.032 0.000 0.216 346 A C 2.363 180.037 177.584 0.150 0.000 1.181 346 A CA 1.998 54.105 52.037 0.116 0.000 0.620 346 A CB -1.077 17.969 19.000 0.076 0.000 0.819 346 A HN 0.297 nan 8.150 nan 0.000 0.442 347 G N -1.089 107.819 108.800 0.181 0.000 2.459 347 G HA2 -0.191 3.788 3.960 0.032 0.000 0.217 347 G HA3 -0.191 3.788 3.960 0.032 0.000 0.217 347 G C 1.346 176.405 174.900 0.265 0.000 1.183 347 G CA 1.141 46.401 45.100 0.268 0.000 0.776 347 G HN 0.397 nan 8.290 nan 0.000 0.552 348 F N 1.803 121.936 119.950 0.305 0.000 2.234 348 F HA 0.101 4.647 4.527 0.032 0.000 0.299 348 F C 2.969 178.813 175.800 0.074 0.000 1.087 348 F CA 0.795 58.893 58.000 0.163 0.000 1.340 348 F CB -0.210 38.863 39.000 0.121 0.000 1.031 348 F HN 0.245 nan 8.300 nan 0.000 0.500 349 A N -0.284 122.679 122.820 0.238 0.000 1.898 349 A HA -0.191 4.148 4.320 0.032 0.000 0.216 349 A C 2.201 179.850 177.584 0.110 0.000 1.181 349 A CA 1.641 53.767 52.037 0.148 0.000 0.620 349 A CB -0.564 18.504 19.000 0.113 0.000 0.819 349 A HN 0.226 nan 8.150 nan 0.000 0.442 350 R N -0.426 120.132 120.500 0.098 0.000 2.096 350 R HA -0.074 4.285 4.340 0.032 0.000 0.235 350 R C 1.869 178.193 176.300 0.039 0.000 1.127 350 R CA 1.597 57.736 56.100 0.065 0.000 0.968 350 R CB -0.881 29.462 30.300 0.071 0.000 0.861 350 R HN 0.441 nan 8.270 nan 0.000 0.440 351 L N 0.515 121.727 121.223 -0.019 0.000 2.056 351 L HA -0.033 4.327 4.340 0.032 0.000 0.207 351 L C 2.127 179.095 176.870 0.164 0.000 1.078 351 L CA 1.763 56.571 54.840 -0.054 0.000 0.749 351 L CB -0.443 41.320 42.059 -0.493 0.000 0.901 351 L HN 0.110 nan 8.230 nan 0.000 0.433 352 R N -0.910 119.681 120.500 0.153 0.000 2.105 352 R HA -0.194 4.165 4.340 0.032 0.000 0.239 352 R C 2.314 178.700 176.300 0.143 0.000 1.135 352 R CA 1.883 58.087 56.100 0.174 0.000 0.967 352 R CB -0.281 30.103 30.300 0.139 0.000 0.861 352 R HN 0.577 nan 8.270 nan 0.000 0.442 353 Q N -0.718 119.139 119.800 0.095 0.000 2.170 353 Q HA -0.126 4.233 4.340 0.032 0.000 0.203 353 Q C 1.974 177.981 176.000 0.012 0.000 0.976 353 Q CA 1.478 57.312 55.803 0.051 0.000 0.858 353 Q CB -0.001 28.756 28.738 0.033 0.000 0.907 353 Q HN 0.365 nan 8.270 nan 0.000 0.433 354 A N -0.428 122.395 122.820 0.005 0.000 2.014 354 A HA 0.020 4.359 4.320 0.032 0.000 0.218 354 A C 0.528 177.866 177.584 -0.411 0.000 1.163 354 A CA 0.809 52.724 52.037 -0.203 0.000 0.652 354 A CB 0.119 18.970 19.000 -0.249 0.000 0.808 354 A HN 0.174 nan 8.150 nan 0.000 0.449 355 F N 0.000 119.976 119.950 0.044 0.000 2.286 355 F HA 0.000 4.546 4.527 0.032 0.000 0.279 355 F CA 0.000 58.044 58.000 0.073 0.000 1.383 355 F CB 0.000 39.074 39.000 0.123 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574