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 3bdh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 P HA 0.133 nan 4.420 nan 0.000 0.263 2 P C -0.034 177.269 177.300 0.005 0.000 1.145 2 P CA 0.359 63.461 63.100 0.003 0.000 0.755 2 P CB 0.536 32.239 31.700 0.004 0.000 0.746 3 E N 1.811 122.021 120.200 0.018 0.000 2.504 3 E HA 0.371 4.721 4.350 0.001 0.000 0.253 3 E C -0.058 176.574 176.600 0.054 0.000 1.151 3 E CA -0.585 55.832 56.400 0.029 0.000 0.972 3 E CB 0.456 30.186 29.700 0.049 0.000 1.247 3 E HN 0.368 nan 8.360 nan 0.000 0.519 4 M N 2.799 122.434 119.600 0.057 0.000 2.248 4 M HA 0.153 4.634 4.480 0.001 0.000 0.345 4 M C -1.816 174.637 176.300 0.256 0.000 1.243 4 M CA -1.244 54.101 55.300 0.075 0.000 1.090 4 M CB 0.255 32.793 32.600 -0.103 0.000 1.683 4 M HN 0.279 nan 8.290 nan 0.000 0.450 5 P HA 0.210 nan 4.420 nan 0.000 0.275 5 P C -0.898 176.528 177.300 0.209 0.000 1.227 5 P CA -0.302 62.895 63.100 0.162 0.000 0.781 5 P CB 0.685 32.439 31.700 0.089 0.000 0.906 6 V N 4.382 124.316 119.914 0.034 0.000 2.539 6 V HA 0.176 4.297 4.120 0.001 0.000 0.292 6 V C 0.914 177.026 176.094 0.031 0.000 1.045 6 V CA -0.918 61.339 62.300 -0.072 0.000 0.945 6 V CB 1.087 32.755 31.823 -0.258 0.000 0.993 6 V HN 0.391 nan 8.190 nan 0.000 0.464 7 L N 4.205 125.481 121.223 0.088 0.000 2.562 7 L HA 0.055 4.396 4.340 0.001 0.000 0.271 7 L C 1.190 178.152 176.870 0.153 0.000 1.167 7 L CA -0.001 54.913 54.840 0.123 0.000 0.917 7 L CB 0.180 42.361 42.059 0.203 0.000 1.187 7 L HN 0.760 nan 8.230 nan 0.000 0.482 8 E N 1.837 122.052 120.200 0.024 0.000 2.051 8 E HA -0.058 4.293 4.350 0.001 0.000 0.189 8 E C 0.307 176.852 176.600 -0.091 0.000 0.979 8 E CA 0.714 57.122 56.400 0.014 0.000 0.803 8 E CB 0.053 29.739 29.700 -0.024 0.000 0.761 8 E HN 0.539 nan 8.360 nan 0.000 0.451 9 N N -0.256 118.208 118.700 -0.394 0.000 2.655 9 N HA 0.148 4.889 4.740 0.001 0.000 0.277 9 N C -1.274 173.713 175.510 -0.872 0.000 1.177 9 N CA -0.233 52.369 53.050 -0.747 0.000 0.882 9 N CB 0.729 39.026 38.487 -0.316 0.000 1.481 9 N HN -0.104 nan 8.380 nan 0.000 0.547 10 R N 1.634 121.173 120.500 -1.602 0.000 2.767 10 R HA 0.430 4.770 4.340 0.001 0.000 0.377 10 R C 0.082 176.152 176.300 -0.383 0.000 1.151 10 R CA -0.451 55.230 56.100 -0.698 0.000 1.046 10 R CB 0.727 30.839 30.300 -0.313 0.000 1.404 10 R HN 0.521 nan 8.270 nan 0.000 0.580 11 A N 0.975 123.574 122.820 -0.368 0.000 2.386 11 A HA 0.510 4.830 4.320 0.001 0.000 0.246 11 A C 0.477 178.012 177.584 -0.082 0.000 1.089 11 A CA -0.239 51.749 52.037 -0.081 0.000 0.790 11 A CB 0.264 19.241 19.000 -0.038 0.000 1.042 11 A HN 0.421 nan 8.150 nan 0.000 0.497 12 A N 0.350 123.147 122.820 -0.038 0.000 2.567 12 A HA 0.247 4.567 4.320 0.001 0.000 0.240 12 A C 0.921 178.477 177.584 -0.048 0.000 1.053 12 A CA 0.051 52.066 52.037 -0.037 0.000 0.755 12 A CB 0.057 19.043 19.000 -0.023 0.000 0.978 12 A HN 0.769 nan 8.150 nan 0.000 0.507 13 Q N 1.448 121.219 119.800 -0.049 0.000 2.432 13 Q HA 0.124 4.464 4.340 0.001 0.000 0.205 13 Q C 1.033 177.011 176.000 -0.038 0.000 0.945 13 Q CA 1.110 56.881 55.803 -0.052 0.000 0.924 13 Q CB 0.479 29.184 28.738 -0.054 0.000 1.016 13 Q HN 0.944 nan 8.270 nan 0.000 0.503 14 G N -0.158 108.623 108.800 -0.031 0.000 3.000 14 G HA2 0.085 4.045 3.960 0.001 0.000 0.170 14 G HA3 0.085 4.045 3.960 0.001 0.000 0.170 14 G C -1.487 173.401 174.900 -0.021 0.000 1.160 14 G CA -0.412 44.674 45.100 -0.025 0.000 0.945 14 G HN 0.040 nan 8.290 nan 0.000 0.593 15 D N 1.290 121.679 120.400 -0.018 0.000 2.339 15 D HA 0.173 4.813 4.640 0.001 0.000 0.241 15 D C 1.951 178.242 176.300 -0.015 0.000 1.183 15 D CA -0.635 53.355 54.000 -0.016 0.000 0.859 15 D CB 0.692 41.484 40.800 -0.015 0.000 1.067 15 D HN 0.426 nan 8.370 nan 0.000 0.484 16 I N 1.511 122.072 120.570 -0.016 0.000 2.700 16 I HA -0.154 4.016 4.170 0.001 0.000 0.261 16 I C 1.478 177.588 176.117 -0.012 0.000 1.219 16 I CA 1.268 62.559 61.300 -0.014 0.000 1.463 16 I CB -0.578 37.414 38.000 -0.014 0.000 1.092 16 I HN 0.313 nan 8.210 nan 0.000 0.452 17 T N -1.154 113.393 114.554 -0.012 0.000 3.088 17 T HA 0.447 4.798 4.350 0.001 0.000 0.259 17 T C 0.843 175.537 174.700 -0.009 0.000 1.122 17 T CA 0.201 62.295 62.100 -0.010 0.000 1.095 17 T CB -0.199 68.663 68.868 -0.010 0.000 0.930 17 T HN 0.437 nan 8.240 nan 0.000 0.508 18 A N 2.037 124.851 122.820 -0.010 0.000 2.306 18 A HA 0.720 5.040 4.320 0.001 0.000 0.330 18 A C -2.664 174.914 177.584 -0.010 0.000 1.146 18 A CA -2.176 49.855 52.037 -0.010 0.000 0.827 18 A CB 0.300 19.294 19.000 -0.011 0.000 1.178 18 A HN 0.208 nan 8.150 nan 0.000 0.490 19 P HA 0.236 nan 4.420 nan 0.000 0.261 19 P C 1.032 178.327 177.300 -0.010 0.000 1.183 19 P CA 2.084 65.179 63.100 -0.008 0.000 0.761 19 P CB 0.514 32.209 31.700 -0.007 0.000 0.785 20 G N 3.017 111.811 108.800 -0.010 0.000 2.245 20 G HA2 -0.301 3.660 3.960 0.001 0.000 0.264 20 G HA3 -0.301 3.660 3.960 0.001 0.000 0.264 20 G C 1.292 176.183 174.900 -0.015 0.000 0.985 20 G CA 0.359 45.451 45.100 -0.012 0.000 0.625 20 G HN 0.736 nan 8.290 nan 0.000 0.536 21 G N 0.345 109.136 108.800 -0.014 0.000 2.484 21 G HA2 0.312 4.273 3.960 0.001 0.000 0.218 21 G HA3 0.312 4.273 3.960 0.001 0.000 0.218 21 G C 1.641 176.530 174.900 -0.018 0.000 1.130 21 G CA 1.951 47.041 45.100 -0.017 0.000 0.784 21 G HN 1.591 nan 8.290 nan 0.000 0.543 22 A N 0.044 122.855 122.820 -0.015 0.000 2.275 22 A HA 0.369 4.690 4.320 0.001 0.000 0.212 22 A C 1.296 178.870 177.584 -0.016 0.000 1.201 22 A CA -0.441 51.587 52.037 -0.014 0.000 0.843 22 A CB -0.027 18.968 19.000 -0.009 0.000 0.873 22 A HN 0.310 nan 8.150 nan 0.000 0.492 23 R N 0.215 120.704 120.500 -0.018 0.000 2.583 23 R HA 0.094 4.434 4.340 0.001 0.000 0.274 23 R C 0.632 176.912 176.300 -0.033 0.000 0.998 23 R CA 0.192 56.279 56.100 -0.021 0.000 1.081 23 R CB 0.333 30.619 30.300 -0.023 0.000 0.940 23 R HN 0.400 nan 8.270 nan 0.000 0.413 24 R N 2.095 122.576 120.500 -0.032 0.000 2.254 24 R HA 0.153 4.493 4.340 0.001 0.000 0.195 24 R C 0.234 176.491 176.300 -0.071 0.000 0.957 24 R CA 0.384 56.450 56.100 -0.056 0.000 1.024 24 R CB 0.215 30.496 30.300 -0.032 0.000 0.952 24 R HN 0.387 nan 8.270 nan 0.000 0.484 25 L N 0.298 121.493 121.223 -0.047 0.000 2.334 25 L HA 0.294 4.634 4.340 0.001 0.000 0.272 25 L C 1.176 178.021 176.870 -0.042 0.000 1.020 25 L CA -0.398 54.416 54.840 -0.044 0.000 0.812 25 L CB 1.895 43.939 42.059 -0.025 0.000 1.264 25 L HN 0.027 nan 8.230 nan 0.000 0.439 26 T N -2.830 111.698 114.554 -0.042 0.000 3.044 26 T HA 0.487 4.838 4.350 0.001 0.000 0.260 26 T C 0.459 175.143 174.700 -0.026 0.000 1.019 26 T CA 0.178 62.256 62.100 -0.036 0.000 0.921 26 T CB 0.616 69.459 68.868 -0.042 0.000 1.053 26 T HN 0.835 nan 8.240 nan 0.000 0.533 27 G N 0.393 109.180 108.800 -0.022 0.000 2.321 27 G HA2 0.382 4.343 3.960 0.001 0.000 0.296 27 G HA3 0.382 4.343 3.960 0.001 0.000 0.296 27 G C -2.129 172.764 174.900 -0.012 0.000 1.287 27 G CA -0.814 44.276 45.100 -0.015 0.000 0.846 27 G HN 0.198 nan 8.290 nan 0.000 0.508 28 D N -0.543 119.852 120.400 -0.008 0.000 2.414 28 D HA 0.389 5.029 4.640 0.001 0.000 0.242 28 D C 0.999 177.297 176.300 -0.004 0.000 1.129 28 D CA 0.135 54.132 54.000 -0.005 0.000 0.885 28 D CB 0.883 41.681 40.800 -0.004 0.000 1.198 28 D HN 0.189 nan 8.370 nan 0.000 0.437 29 Q N 1.749 121.549 119.800 -0.000 0.000 2.247 29 Q HA 0.050 4.391 4.340 0.001 0.000 0.211 29 Q C 1.384 177.387 176.000 0.005 0.000 0.861 29 Q CA 0.162 55.967 55.803 0.003 0.000 0.949 29 Q CB 0.603 29.345 28.738 0.007 0.000 1.115 29 Q HN 0.546 nan 8.270 nan 0.000 0.507 30 T N 0.935 115.491 114.554 0.003 0.000 2.708 30 T HA -0.127 4.224 4.350 0.001 0.000 0.266 30 T C 1.868 176.569 174.700 0.001 0.000 1.037 30 T CA 1.517 63.618 62.100 0.003 0.000 1.146 30 T CB -0.003 68.866 68.868 0.001 0.000 0.865 30 T HN 0.391 nan 8.240 nan 0.000 0.435 31 A N 1.553 124.373 122.820 0.000 0.000 1.902 31 A HA 0.163 4.484 4.320 0.001 0.000 0.217 31 A C 2.676 180.262 177.584 0.002 0.000 1.181 31 A CA 1.835 53.872 52.037 -0.001 0.000 0.623 31 A CB -1.180 17.819 19.000 -0.002 0.000 0.818 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 A N -0.875 121.949 122.820 0.006 0.000 1.940 32 A HA -0.059 4.262 4.320 0.001 0.000 0.219 32 A C 2.083 179.677 177.584 0.016 0.000 1.176 32 A CA 1.810 53.855 52.037 0.014 0.000 0.631 32 A CB -0.511 18.499 19.000 0.016 0.000 0.814 32 A HN 0.435 nan 8.150 nan 0.000 0.446 33 L N -0.615 120.615 121.223 0.012 0.000 2.072 33 L HA -0.022 4.318 4.340 0.001 0.000 0.205 33 L C 2.533 179.402 176.870 -0.002 0.000 1.079 33 L CA 1.501 56.347 54.840 0.010 0.000 0.752 33 L CB -0.632 41.433 42.059 0.011 0.000 0.906 33 L HN 0.324 nan 8.230 nan 0.000 0.436 34 R N -0.290 120.208 120.500 -0.004 0.000 2.096 34 R HA -0.203 4.138 4.340 0.001 0.000 0.240 34 R C 1.616 177.904 176.300 -0.019 0.000 1.139 34 R CA 1.776 57.869 56.100 -0.013 0.000 0.952 34 R CB -0.485 29.809 30.300 -0.010 0.000 0.854 34 R HN 0.406 nan 8.270 nan 0.000 0.436 35 D N -0.438 119.955 120.400 -0.012 0.000 2.350 35 D HA -0.045 4.596 4.640 0.001 0.000 0.216 35 D C 1.209 177.494 176.300 -0.025 0.000 0.968 35 D CA 0.903 54.895 54.000 -0.014 0.000 0.894 35 D CB 0.083 40.884 40.800 0.002 0.000 0.909 35 D HN 0.083 nan 8.370 nan 0.000 0.520 36 S N -0.356 115.330 115.700 -0.022 0.000 2.575 36 S HA 0.160 4.631 4.470 0.001 0.000 0.215 36 S C 0.831 175.380 174.600 -0.086 0.000 0.966 36 S CA -0.132 58.044 58.200 -0.041 0.000 0.911 36 S CB 0.621 63.823 63.200 0.003 0.000 0.780 36 S HN 0.168 nan 8.310 nan 0.000 0.514 37 L N 1.787 122.965 121.223 -0.075 0.000 2.298 37 L HA 0.573 4.914 4.340 0.001 0.000 0.284 37 L C -0.176 176.627 176.870 -0.112 0.000 1.013 37 L CA -0.299 54.489 54.840 -0.087 0.000 0.824 37 L CB 1.602 43.627 42.059 -0.056 0.000 1.221 37 L HN 0.003 nan 8.230 nan 0.000 0.418 38 S N 1.038 116.641 115.700 -0.161 0.000 2.540 38 S HA 0.373 4.844 4.470 0.001 0.000 0.275 38 S C -0.533 173.879 174.600 -0.314 0.000 1.123 38 S CA -0.745 57.340 58.200 -0.193 0.000 0.907 38 S CB 1.499 64.586 63.200 -0.189 0.000 1.081 38 S HN 0.708 nan 8.310 nan 0.000 0.476 39 D N 2.557 122.773 120.400 -0.306 0.000 2.463 39 D HA 0.130 4.771 4.640 0.001 0.000 0.224 39 D C 0.389 176.457 176.300 -0.387 0.000 1.174 39 D CA -0.381 53.316 54.000 -0.505 0.000 0.829 39 D CB -0.175 40.506 40.800 -0.199 0.000 0.993 39 D HN 0.661 nan 8.370 nan 0.000 0.497 40 K N 0.094 120.335 120.400 -0.265 0.000 2.230 40 K HA 0.333 4.654 4.320 0.001 0.000 0.253 40 K C -2.508 174.084 176.600 -0.014 0.000 1.008 40 K CA -1.348 54.877 56.287 -0.103 0.000 0.910 40 K CB -0.119 32.329 32.500 -0.087 0.000 0.994 40 K HN -0.200 nan 8.250 nan 0.000 0.495 41 P HA -0.011 nan 4.420 nan 0.000 0.269 41 P C -1.115 176.236 177.300 0.085 0.000 1.209 41 P CA -0.126 63.054 63.100 0.132 0.000 0.776 41 P CB 0.823 32.558 31.700 0.057 0.000 0.876 42 A N 2.971 125.858 122.820 0.112 0.000 2.362 42 A HA 0.145 4.466 4.320 0.001 0.000 0.276 42 A C 1.418 178.995 177.584 -0.012 0.000 1.153 42 A CA -0.257 51.800 52.037 0.032 0.000 0.813 42 A CB -0.124 18.898 19.000 0.037 0.000 1.081 42 A HN 0.620 nan 8.150 nan 0.000 0.507 43 K N 2.185 122.563 120.400 -0.038 0.000 2.076 43 K HA -0.036 4.285 4.320 0.001 0.000 0.204 43 K C -0.039 176.489 176.600 -0.119 0.000 1.051 43 K CA 1.030 57.288 56.287 -0.048 0.000 0.949 43 K CB -0.020 32.463 32.500 -0.029 0.000 0.726 43 K HN 0.814 nan 8.250 nan 0.000 0.443 44 N N 0.173 118.752 118.700 -0.202 0.000 2.265 44 N HA 0.344 5.085 4.740 0.001 0.000 0.300 44 N C -1.099 174.247 175.510 -0.272 0.000 1.148 44 N CA -0.523 52.255 53.050 -0.454 0.000 0.772 44 N CB 2.095 40.008 38.487 -0.955 0.000 1.434 44 N HN -0.007 nan 8.380 nan 0.000 0.481 45 I N 1.470 121.891 120.570 -0.249 0.000 2.545 45 I HA 0.450 4.621 4.170 0.001 0.000 0.292 45 I C -0.579 175.442 176.117 -0.159 0.000 1.040 45 I CA -0.671 60.577 61.300 -0.087 0.000 1.068 45 I CB 2.051 40.117 38.000 0.111 0.000 1.251 45 I HN 0.272 nan 8.210 nan 0.000 0.424 46 I N 6.794 127.313 120.570 -0.085 0.000 2.382 46 I HA 0.282 4.453 4.170 0.001 0.000 0.285 46 I C -0.931 175.120 176.117 -0.110 0.000 1.007 46 I CA -0.687 60.557 61.300 -0.092 0.000 1.142 46 I CB 1.841 39.860 38.000 0.032 0.000 1.289 46 I HN 0.274 nan 8.210 nan 0.000 0.453 47 L N 8.534 129.640 121.223 -0.195 0.000 2.280 47 L HA 0.549 4.890 4.340 0.001 0.000 0.287 47 L C -1.124 175.647 176.870 -0.166 0.000 1.023 47 L CA -0.194 54.551 54.840 -0.157 0.000 0.819 47 L CB 0.997 42.990 42.059 -0.109 0.000 1.212 47 L HN 0.424 nan 8.230 nan 0.000 0.420 48 L N 6.614 127.742 121.223 -0.159 0.000 2.287 48 L HA 0.530 4.870 4.340 0.001 0.000 0.287 48 L C -0.547 176.211 176.870 -0.187 0.000 1.022 48 L CA -0.184 54.566 54.840 -0.149 0.000 0.814 48 L CB 1.468 43.452 42.059 -0.125 0.000 1.217 48 L HN 0.412 nan 8.230 nan 0.000 0.420 49 I N 2.684 123.154 120.570 -0.168 0.000 2.362 49 I HA 0.399 4.570 4.170 0.001 0.000 0.289 49 I C 0.661 176.719 176.117 -0.099 0.000 0.994 49 I CA -0.334 60.862 61.300 -0.173 0.000 1.158 49 I CB 1.518 39.425 38.000 -0.155 0.000 1.315 49 I HN 0.632 nan 8.210 nan 0.000 0.451 50 G N 4.654 113.394 108.800 -0.100 0.000 2.356 50 G HA2 0.174 4.135 3.960 0.001 0.000 0.312 50 G HA3 0.174 4.135 3.960 0.001 0.000 0.312 50 G C -0.181 174.697 174.900 -0.037 0.000 1.096 50 G CA -0.316 44.738 45.100 -0.076 0.000 0.950 50 G HN 0.624 nan 8.290 nan 0.000 0.428 51 D N 2.178 122.575 120.400 -0.006 0.000 2.451 51 D HA 0.276 4.916 4.640 0.001 0.000 0.254 51 D C 1.569 177.792 176.300 -0.128 0.000 1.204 51 D CA 1.352 55.366 54.000 0.023 0.000 0.896 51 D CB 0.395 41.240 40.800 0.074 0.000 1.136 51 D HN 0.876 nan 8.370 nan 0.000 0.499 52 G N 4.133 112.837 108.800 -0.160 0.000 2.168 52 G HA2 -0.324 3.637 3.960 0.001 0.000 0.263 52 G HA3 -0.324 3.637 3.960 0.001 0.000 0.263 52 G C 0.760 175.527 174.900 -0.221 0.000 0.977 52 G CA 0.418 45.223 45.100 -0.492 0.000 0.659 52 G HN 0.590 nan 8.290 nan 0.000 0.533 53 M N 2.157 121.703 119.600 -0.089 0.000 3.690 53 M HA 0.414 4.895 4.480 0.001 0.000 0.209 53 M C 1.229 177.529 176.300 0.001 0.000 1.403 53 M CA 0.500 55.779 55.300 -0.034 0.000 1.621 53 M CB -0.756 31.807 32.600 -0.061 0.000 1.056 53 M HN 0.285 nan 8.290 nan 0.000 0.593 54 G N 0.576 109.396 108.800 0.033 0.000 2.553 54 G HA2 0.052 4.013 3.960 0.001 0.000 0.278 54 G HA3 0.052 4.013 3.960 0.001 0.000 0.278 54 G C 0.346 175.284 174.900 0.063 0.000 1.349 54 G CA -0.388 44.754 45.100 0.069 0.000 1.037 54 G HN 0.570 nan 8.290 nan 0.000 0.508 55 D N -0.783 119.661 120.400 0.074 0.000 2.144 55 D HA -0.150 4.490 4.640 0.001 0.000 0.199 55 D C 2.516 178.858 176.300 0.069 0.000 0.984 55 D CA 1.591 55.632 54.000 0.068 0.000 0.834 55 D CB 0.053 40.895 40.800 0.069 0.000 0.955 55 D HN 0.291 nan 8.370 nan 0.000 0.465 56 S N 0.552 116.290 115.700 0.064 0.000 2.356 56 S HA -0.186 4.284 4.470 0.001 0.000 0.223 56 S C 1.771 176.409 174.600 0.063 0.000 1.032 56 S CA 1.314 59.545 58.200 0.052 0.000 1.005 56 S CB 0.052 63.272 63.200 0.032 0.000 0.867 56 S HN 0.068 nan 8.310 nan 0.000 0.449 57 E N 1.316 121.560 120.200 0.073 0.000 2.077 57 E HA -0.036 4.315 4.350 0.001 0.000 0.193 57 E C 1.940 178.604 176.600 0.107 0.000 0.989 57 E CA 1.262 57.717 56.400 0.091 0.000 0.800 57 E CB -0.419 29.342 29.700 0.102 0.000 0.746 57 E HN 0.591 nan 8.360 nan 0.000 0.452 58 I N 0.711 121.341 120.570 0.099 0.000 2.179 58 I HA -0.296 3.874 4.170 0.001 0.000 0.242 58 I C 2.038 178.292 176.117 0.229 0.000 1.088 58 I CA 1.547 62.939 61.300 0.154 0.000 1.357 58 I CB -0.586 37.482 38.000 0.112 0.000 1.051 58 I HN 0.139 nan 8.210 nan 0.000 0.409 59 T N 0.868 115.509 114.554 0.145 0.000 2.708 59 T HA -0.178 4.173 4.350 0.001 0.000 0.266 59 T C 2.080 176.853 174.700 0.122 0.000 1.037 59 T CA 1.507 63.676 62.100 0.116 0.000 1.146 59 T CB -0.425 68.489 68.868 0.076 0.000 0.865 59 T HN 0.482 nan 8.240 nan 0.000 0.435 60 A N 1.535 124.429 122.820 0.123 0.000 1.902 60 A HA 0.173 4.494 4.320 0.001 0.000 0.217 60 A C 2.676 180.384 177.584 0.206 0.000 1.181 60 A CA 1.855 53.971 52.037 0.133 0.000 0.623 60 A CB -1.175 17.882 19.000 0.095 0.000 0.818 60 A HN 0.516 nan 8.150 nan 0.000 0.443 61 A N -0.452 122.519 122.820 0.251 0.000 1.902 61 A HA -0.167 4.153 4.320 0.001 0.000 0.217 61 A C 2.268 180.090 177.584 0.396 0.000 1.181 61 A CA 1.723 53.984 52.037 0.374 0.000 0.623 61 A CB -0.530 18.696 19.000 0.377 0.000 0.818 61 A HN 0.541 nan 8.150 nan 0.000 0.443 62 R N -0.305 120.339 120.500 0.239 0.000 2.080 62 R HA -0.190 4.151 4.340 0.001 0.000 0.236 62 R C 1.949 178.196 176.300 -0.088 0.000 1.137 62 R CA 1.863 57.808 56.100 -0.259 0.000 0.943 62 R CB -0.380 29.765 30.300 -0.259 0.000 0.846 62 R HN 0.540 nan 8.270 nan 0.000 0.431 63 N N -0.040 118.679 118.700 0.032 0.000 2.036 63 N HA -0.245 4.495 4.740 0.001 0.000 0.195 63 N C 1.533 177.082 175.510 0.064 0.000 1.037 63 N CA 1.638 54.713 53.050 0.042 0.000 0.855 63 N CB -0.745 37.787 38.487 0.075 0.000 1.033 63 N HN 0.325 nan 8.380 nan 0.000 0.423 64 Y N 0.819 121.157 120.300 0.064 0.000 2.133 64 Y HA -0.051 4.499 4.550 0.001 0.000 0.287 64 Y C 2.246 178.208 175.900 0.102 0.000 1.134 64 Y CA 2.045 60.202 58.100 0.095 0.000 1.133 64 Y CB -0.386 38.175 38.460 0.167 0.000 0.987 64 Y HN 0.089 nan 8.280 nan 0.000 0.502 65 A N -0.927 122.061 122.820 0.279 0.000 2.030 65 A HA 0.051 4.371 4.320 0.001 0.000 0.215 65 A C 1.681 179.288 177.584 0.040 0.000 1.164 65 A CA 1.344 53.544 52.037 0.273 0.000 0.697 65 A CB -0.064 19.246 19.000 0.517 0.000 0.827 65 A HN 0.469 nan 8.150 nan 0.000 0.457 66 E N -1.371 118.779 120.200 -0.084 0.000 2.572 66 E HA 0.317 4.667 4.350 0.001 0.000 0.220 66 E C 0.702 177.234 176.600 -0.113 0.000 0.945 66 E CA 0.654 56.970 56.400 -0.141 0.000 1.070 66 E CB 0.611 30.117 29.700 -0.323 0.000 1.090 66 E HN 0.694 nan 8.360 nan 0.000 0.506 67 G N 1.205 109.944 108.800 -0.102 0.000 2.712 67 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 67 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 67 G C 0.838 175.700 174.900 -0.064 0.000 1.321 67 G CA -0.071 44.983 45.100 -0.076 0.000 0.813 67 G HN 0.219 nan 8.290 nan 0.000 0.599 68 A N 0.238 123.035 122.820 -0.038 0.000 1.908 68 A HA 0.271 4.592 4.320 0.001 0.000 0.218 68 A C 2.584 180.156 177.584 -0.020 0.000 1.181 68 A CA 2.607 54.630 52.037 -0.022 0.000 0.627 68 A CB -0.547 18.447 19.000 -0.010 0.000 0.818 68 A HN 2.410 nan 8.150 nan 0.000 0.445 69 G N -0.866 107.921 108.800 -0.021 0.000 3.371 69 G HA2 0.433 4.394 3.960 0.001 0.000 0.248 69 G HA3 0.433 4.394 3.960 0.001 0.000 0.248 69 G C 0.665 175.561 174.900 -0.006 0.000 1.161 69 G CA 0.545 45.639 45.100 -0.011 0.000 0.796 69 G HN 0.714 nan 8.290 nan 0.000 0.539 70 G N -0.342 108.442 108.800 -0.027 0.000 2.516 70 G HA2 0.475 4.436 3.960 0.001 0.000 0.276 70 G HA3 0.475 4.436 3.960 0.001 0.000 0.276 70 G C -1.092 173.840 174.900 0.054 0.000 1.390 70 G CA -0.706 44.382 45.100 -0.019 0.000 1.050 70 G HN 0.300 nan 8.290 nan 0.000 0.519 71 F N -1.022 118.819 119.950 -0.182 0.000 2.651 71 F HA 0.504 5.032 4.527 0.001 0.000 0.329 71 F C -1.715 174.027 175.800 -0.097 0.000 1.186 71 F CA -1.610 56.319 58.000 -0.118 0.000 1.046 71 F CB 1.189 40.163 39.000 -0.043 0.000 1.296 71 F HN 0.251 nan 8.300 nan 0.000 0.497 72 F N 5.991 125.636 119.950 -0.508 0.000 2.466 72 F HA 0.318 4.846 4.527 0.001 0.000 0.363 72 F C 1.261 176.533 175.800 -0.880 0.000 1.109 72 F CA -0.324 57.387 58.000 -0.482 0.000 1.161 72 F CB 1.125 39.940 39.000 -0.308 0.000 1.117 72 F HN 0.441 nan 8.300 nan 0.000 0.539 73 K N 1.863 122.052 120.400 -0.351 0.000 2.442 73 K HA 0.003 4.324 4.320 0.001 0.000 0.198 73 K C 1.882 178.364 176.600 -0.197 0.000 1.042 73 K CA 0.803 56.919 56.287 -0.286 0.000 0.958 73 K CB -0.283 32.215 32.500 -0.002 0.000 0.766 73 K HN 0.770 nan 8.250 nan 0.000 0.474 74 G N -0.047 108.648 108.800 -0.176 0.000 2.765 74 G HA2 -0.008 3.953 3.960 0.001 0.000 0.218 74 G HA3 -0.008 3.953 3.960 0.001 0.000 0.218 74 G C 1.432 176.228 174.900 -0.174 0.000 1.271 74 G CA -0.111 44.897 45.100 -0.154 0.000 0.865 74 G HN 0.110 nan 8.290 nan 0.000 0.604 75 I N 1.553 122.002 120.570 -0.201 0.000 2.208 75 I HA -0.148 4.023 4.170 0.001 0.000 0.245 75 I C 1.658 177.717 176.117 -0.097 0.000 1.097 75 I CA 1.311 62.505 61.300 -0.177 0.000 1.363 75 I CB -0.057 37.767 38.000 -0.292 0.000 1.051 75 I HN 0.077 nan 8.210 nan 0.000 0.413 76 D N 0.624 120.946 120.400 -0.131 0.000 2.349 76 D HA 0.058 4.698 4.640 0.001 0.000 0.224 76 D C 1.806 178.116 176.300 0.017 0.000 1.029 76 D CA 0.677 54.629 54.000 -0.080 0.000 0.879 76 D CB 0.253 40.960 40.800 -0.155 0.000 0.906 76 D HN 0.336 nan 8.370 nan 0.000 0.528 77 A N 0.029 122.813 122.820 -0.060 0.000 2.238 77 A HA 0.141 4.461 4.320 0.001 0.000 0.210 77 A C 0.840 178.480 177.584 0.093 0.000 1.179 77 A CA -0.140 51.971 52.037 0.123 0.000 0.827 77 A CB -0.073 18.960 19.000 0.054 0.000 0.856 77 A HN 0.087 nan 8.150 nan 0.000 0.488 78 L N 1.075 122.332 121.223 0.057 0.000 2.360 78 L HA 0.215 4.556 4.340 0.001 0.000 0.276 78 L C -1.089 175.846 176.870 0.109 0.000 1.121 78 L CA -1.084 53.807 54.840 0.085 0.000 0.845 78 L CB 0.630 42.724 42.059 0.059 0.000 1.143 78 L HN 0.117 nan 8.230 nan 0.000 0.452 79 P HA -0.035 nan 4.420 nan 0.000 0.227 79 P C 0.071 177.417 177.300 0.076 0.000 1.161 79 P CA 0.857 64.024 63.100 0.112 0.000 0.788 79 P CB 0.520 32.299 31.700 0.132 0.000 0.822 80 L N 0.610 121.874 121.223 0.068 0.000 2.305 80 L HA 0.431 4.771 4.340 0.001 0.000 0.284 80 L C 0.181 177.068 176.870 0.029 0.000 1.013 80 L CA -0.353 54.511 54.840 0.040 0.000 0.819 80 L CB 1.882 43.956 42.059 0.026 0.000 1.227 80 L HN -0.100 nan 8.230 nan 0.000 0.417 81 T N -0.354 114.215 114.554 0.025 0.000 2.909 81 T HA 0.902 5.252 4.350 0.001 0.000 0.299 81 T C -0.236 174.473 174.700 0.015 0.000 1.073 81 T CA -0.646 61.463 62.100 0.014 0.000 0.999 81 T CB 2.370 71.252 68.868 0.024 0.000 1.098 81 T HN 0.699 nan 8.240 nan 0.000 0.477 82 G N 0.538 109.340 108.800 0.002 0.000 2.782 82 G HA2 0.628 4.588 3.960 0.001 0.000 0.304 82 G HA3 0.628 4.588 3.960 0.001 0.000 0.304 82 G C -2.089 172.824 174.900 0.021 0.000 1.315 82 G CA -0.942 44.171 45.100 0.021 0.000 0.791 82 G HN 0.730 nan 8.290 nan 0.000 0.519 83 Q N -0.476 119.362 119.800 0.065 0.000 2.323 83 Q HA 0.582 4.923 4.340 0.001 0.000 0.271 83 Q C -1.400 174.728 176.000 0.214 0.000 1.048 83 Q CA -0.785 55.084 55.803 0.110 0.000 0.792 83 Q CB 2.534 31.338 28.738 0.110 0.000 1.280 83 Q HN 0.703 nan 8.270 nan 0.000 0.441 84 Y N -1.137 119.223 120.300 0.100 0.000 2.570 84 Y HA 0.864 5.415 4.550 0.001 0.000 0.345 84 Y C -0.683 175.285 175.900 0.113 0.000 1.014 84 Y CA -1.845 56.319 58.100 0.108 0.000 1.063 84 Y CB 0.655 39.182 38.460 0.112 0.000 1.272 84 Y HN 0.564 nan 8.280 nan 0.000 0.477 85 T N -0.057 114.550 114.554 0.089 0.000 2.902 85 T HA 0.511 4.862 4.350 0.001 0.000 0.283 85 T C -0.619 173.906 174.700 -0.290 0.000 1.009 85 T CA -0.285 61.760 62.100 -0.092 0.000 1.051 85 T CB 1.003 69.927 68.868 0.094 0.000 0.999 85 T HN 0.972 nan 8.240 nan 0.000 0.474 86 H N -1.006 118.006 119.070 -0.096 0.000 2.865 86 H HA 0.276 4.832 4.556 0.001 0.000 0.247 86 H C -0.251 174.987 175.328 -0.151 0.000 1.181 86 H CA -1.175 54.736 56.048 -0.229 0.000 0.975 86 H CB -1.402 28.266 29.762 -0.157 0.000 1.899 86 H HN 0.726 nan 8.280 nan 0.000 0.651 87 Y N 0.835 121.099 120.300 -0.060 0.000 2.805 87 Y HA 0.416 4.966 4.550 0.000 0.000 0.337 87 Y C 0.485 176.364 175.900 -0.035 0.000 1.252 87 Y CA -0.606 57.485 58.100 -0.013 0.000 1.515 87 Y CB 0.315 38.751 38.460 -0.039 0.000 1.305 87 Y HN 0.340 nan 8.280 nan 0.000 0.600 88 A N 4.474 127.331 122.820 0.062 0.000 2.517 88 A HA 0.820 5.141 4.320 0.001 0.000 0.280 88 A C -0.776 176.837 177.584 0.049 0.000 1.353 88 A CA -1.127 50.896 52.037 -0.024 0.000 0.907 88 A CB 0.505 19.488 19.000 -0.028 0.000 1.495 88 A HN 0.827 nan 8.150 nan 0.000 0.506 89 L N 0.461 121.693 121.223 0.016 0.000 2.354 89 L HA 0.365 4.705 4.340 0.001 0.000 0.269 89 L C 0.106 176.990 176.870 0.023 0.000 1.005 89 L CA -0.869 53.983 54.840 0.021 0.000 0.819 89 L CB 1.557 43.626 42.059 0.017 0.000 1.311 89 L HN 0.779 nan 8.230 nan 0.000 0.423 90 N N 2.175 120.867 118.700 -0.014 0.000 2.475 90 N HA -0.025 4.716 4.740 0.001 0.000 0.267 90 N C 0.586 176.081 175.510 -0.026 0.000 1.169 90 N CA 0.227 53.267 53.050 -0.016 0.000 0.947 90 N CB 1.314 39.780 38.487 -0.035 0.000 1.061 90 N HN 0.668 nan 8.380 nan 0.000 0.466 91 K N 3.916 124.282 120.400 -0.057 0.000 2.057 91 K HA -0.124 4.196 4.320 0.001 0.000 0.207 91 K C 1.340 177.857 176.600 -0.138 0.000 1.049 91 K CA 1.267 57.457 56.287 -0.162 0.000 0.931 91 K CB 0.210 32.429 32.500 -0.468 0.000 0.714 91 K HN 0.527 nan 8.250 nan 0.000 0.440 92 K N -0.569 119.769 120.400 -0.103 0.000 2.062 92 K HA -0.076 4.244 4.320 0.001 0.000 0.205 92 K C 2.125 178.703 176.600 -0.036 0.000 1.051 92 K CA 1.830 58.077 56.287 -0.067 0.000 0.941 92 K CB 0.004 32.471 32.500 -0.055 0.000 0.719 92 K HN 0.359 nan 8.250 nan 0.000 0.440 93 T N -3.609 110.926 114.554 -0.032 0.000 3.037 93 T HA 0.175 4.525 4.350 0.001 0.000 0.252 93 T C 1.537 176.229 174.700 -0.012 0.000 1.073 93 T CA 0.583 62.673 62.100 -0.016 0.000 1.091 93 T CB 0.524 69.383 68.868 -0.015 0.000 0.935 93 T HN 0.332 nan 8.240 nan 0.000 0.488 94 G N 1.795 110.581 108.800 -0.024 0.000 2.184 94 G HA2 -0.279 3.682 3.960 0.001 0.000 0.264 94 G HA3 -0.279 3.682 3.960 0.001 0.000 0.264 94 G C 0.065 174.958 174.900 -0.012 0.000 0.975 94 G CA 0.446 45.535 45.100 -0.018 0.000 0.642 94 G HN 0.693 nan 8.290 nan 0.000 0.536 95 K N 0.947 121.331 120.400 -0.027 0.000 2.219 95 K HA 0.408 4.728 4.320 0.001 0.000 0.258 95 K C -2.280 174.261 176.600 -0.099 0.000 1.008 95 K CA -1.654 54.603 56.287 -0.051 0.000 0.928 95 K CB 0.453 32.923 32.500 -0.050 0.000 0.983 95 K HN 0.025 nan 8.250 nan 0.000 0.484 96 P HA -0.079 nan 4.420 nan 0.000 0.266 96 P C -1.035 175.952 177.300 -0.522 0.000 1.195 96 P CA 0.238 63.151 63.100 -0.311 0.000 0.768 96 P CB 0.426 31.770 31.700 -0.594 0.000 0.838 97 D N 1.914 122.122 120.400 -0.320 0.000 2.414 97 D HA 0.129 4.769 4.640 0.001 0.000 0.232 97 D C 0.106 176.288 176.300 -0.196 0.000 1.070 97 D CA -0.511 53.327 54.000 -0.271 0.000 0.839 97 D CB 0.437 41.199 40.800 -0.064 0.000 1.079 97 D HN 0.244 nan 8.370 nan 0.000 0.521 98 Y N 1.755 122.116 120.300 0.102 0.000 2.497 98 Y HA 0.052 4.603 4.550 0.001 0.000 0.292 98 Y C 0.942 176.937 175.900 0.159 0.000 1.137 98 Y CA 0.299 58.465 58.100 0.110 0.000 1.285 98 Y CB 0.309 38.802 38.460 0.056 0.000 0.991 98 Y HN 0.159 nan 8.280 nan 0.000 0.556 99 V N 0.479 120.541 119.914 0.247 0.000 2.325 99 V HA 0.177 4.297 4.120 0.001 0.000 0.280 99 V C 0.256 176.471 176.094 0.202 0.000 1.016 99 V CA -0.979 61.474 62.300 0.254 0.000 0.818 99 V CB 1.096 33.060 31.823 0.235 0.000 1.019 99 V HN 0.044 nan 8.190 nan 0.000 0.434 100 T N 3.518 118.202 114.554 0.217 0.000 2.860 100 T HA 0.235 4.586 4.350 0.001 0.000 0.299 100 T C 0.010 174.735 174.700 0.042 0.000 1.045 100 T CA -0.346 61.805 62.100 0.085 0.000 1.071 100 T CB 0.708 69.590 68.868 0.023 0.000 0.985 100 T HN 0.918 nan 8.240 nan 0.000 0.537 101 D N 1.464 121.818 120.400 -0.077 0.000 2.529 101 D HA 0.296 4.936 4.640 0.001 0.000 0.273 101 D C 1.065 177.101 176.300 -0.440 0.000 1.197 101 D CA -0.604 53.305 54.000 -0.151 0.000 1.070 101 D CB 0.446 41.218 40.800 -0.046 0.000 1.134 101 D HN 0.403 nan 8.370 nan 0.000 0.590 102 S N -0.818 114.636 115.700 -0.410 0.000 2.423 102 S HA -0.012 4.458 4.470 0.001 0.000 0.231 102 S C 1.803 176.219 174.600 -0.308 0.000 1.014 102 S CA 0.968 58.925 58.200 -0.405 0.000 0.965 102 S CB -0.370 62.726 63.200 -0.174 0.000 0.785 102 S HN 0.634 nan 8.310 nan 0.000 0.495 103 A N 1.597 124.267 122.820 -0.249 0.000 1.872 103 A HA 0.268 4.589 4.320 0.001 0.000 0.214 103 A C 2.347 179.729 177.584 -0.336 0.000 1.187 103 A CA 1.403 53.283 52.037 -0.263 0.000 0.614 103 A CB -1.072 17.810 19.000 -0.196 0.000 0.826 103 A HN 0.488 nan 8.150 nan 0.000 0.442 104 A N 0.375 123.011 122.820 -0.308 0.000 1.930 104 A HA -0.067 4.254 4.320 0.001 0.000 0.217 104 A C 2.487 179.868 177.584 -0.338 0.000 1.175 104 A CA 2.282 54.130 52.037 -0.314 0.000 0.627 104 A CB -0.859 17.999 19.000 -0.237 0.000 0.815 104 A HN 0.863 nan 8.150 nan 0.000 0.443 105 S N 0.214 115.708 115.700 -0.344 0.000 2.357 105 S HA 0.091 4.562 4.470 0.001 0.000 0.221 105 S C 2.154 176.393 174.600 -0.602 0.000 1.031 105 S CA 1.137 59.153 58.200 -0.307 0.000 0.982 105 S CB -0.757 62.310 63.200 -0.223 0.000 0.853 105 S HN 0.843 nan 8.310 nan 0.000 0.458 106 A N 1.878 124.160 122.820 -0.898 0.000 1.902 106 A HA -0.035 4.285 4.320 0.001 0.000 0.217 106 A C 2.398 179.247 177.584 -1.225 0.000 1.181 106 A CA 2.072 53.084 52.037 -1.709 0.000 0.623 106 A CB -1.725 16.713 19.000 -0.937 0.000 0.818 106 A HN 0.542 nan 8.150 nan 0.000 0.443 107 T N 0.332 114.467 114.554 -0.699 0.000 2.720 107 T HA -0.097 4.254 4.350 0.001 0.000 0.268 107 T C 2.203 176.627 174.700 -0.459 0.000 1.037 107 T CA 1.718 63.516 62.100 -0.504 0.000 1.144 107 T CB -0.468 68.168 68.868 -0.387 0.000 0.864 107 T HN 0.624 nan 8.240 nan 0.000 0.444 108 A N 1.371 123.943 122.820 -0.412 0.000 1.858 108 A HA -0.114 4.207 4.320 0.001 0.000 0.216 108 A C 2.161 179.681 177.584 -0.108 0.000 1.190 108 A CA 1.948 53.833 52.037 -0.255 0.000 0.617 108 A CB -1.134 17.745 19.000 -0.202 0.000 0.827 108 A HN 0.866 nan 8.150 nan 0.000 0.443 109 W N 1.111 122.391 121.300 -0.033 0.000 2.518 109 W HA 0.009 4.670 4.660 0.002 0.000 0.273 109 W C 1.942 178.546 176.519 0.141 0.000 1.247 109 W CA 1.364 58.761 57.345 0.086 0.000 1.288 109 W CB -0.961 28.576 29.460 0.129 0.000 1.107 109 W HN 0.343 nan 8.180 nan 0.000 0.586 110 S N -0.173 115.406 115.700 -0.200 0.000 2.470 110 S HA -0.052 4.419 4.470 0.001 0.000 0.225 110 S C 1.595 176.158 174.600 -0.062 0.000 1.006 110 S CA 1.243 59.425 58.200 -0.030 0.000 0.934 110 S CB -0.961 62.083 63.200 -0.259 0.000 0.778 110 S HN 0.419 nan 8.310 nan 0.000 0.517 111 T N -4.188 110.111 114.554 -0.425 0.000 2.958 111 T HA 0.515 4.865 4.350 0.001 0.000 0.256 111 T C 1.571 175.299 174.700 -1.620 0.000 0.983 111 T CA 0.744 62.298 62.100 -0.911 0.000 0.924 111 T CB -0.006 68.588 68.868 -0.456 0.000 1.136 111 T HN 1.194 nan 8.240 nan 0.000 0.506 112 G N 1.138 109.353 108.800 -0.976 0.000 2.148 112 G HA2 -0.200 3.761 3.960 0.001 0.000 0.254 112 G HA3 -0.200 3.761 3.960 0.001 0.000 0.254 112 G C -0.033 174.721 174.900 -0.243 0.000 0.981 112 G CA 0.153 44.962 45.100 -0.485 0.000 0.670 112 G HN 0.952 nan 8.290 nan 0.000 0.528 113 V N 0.893 120.592 119.914 -0.359 0.000 2.495 113 V HA 0.531 4.652 4.120 0.001 0.000 0.298 113 V C 0.480 176.427 176.094 -0.245 0.000 1.031 113 V CA -1.709 60.413 62.300 -0.298 0.000 0.871 113 V CB 1.856 33.402 31.823 -0.463 0.000 0.988 113 V HN 0.184 nan 8.190 nan 0.000 0.432 114 K N 1.915 122.200 120.400 -0.192 0.000 2.380 114 K HA 0.468 4.789 4.320 0.001 0.000 0.267 114 K C 0.120 176.617 176.600 -0.172 0.000 0.990 114 K CA 0.239 56.410 56.287 -0.194 0.000 0.946 114 K CB 1.251 33.655 32.500 -0.161 0.000 0.937 114 K HN 0.894 nan 8.250 nan 0.000 0.491 115 T N 0.237 114.683 114.554 -0.180 0.000 2.645 115 T HA 0.454 4.804 4.350 0.001 0.000 0.300 115 T C -1.464 173.163 174.700 -0.122 0.000 1.210 115 T CA -0.749 61.249 62.100 -0.169 0.000 1.034 115 T CB 0.356 69.048 68.868 -0.293 0.000 1.537 115 T HN 0.413 nan 8.240 nan 0.000 0.492 116 Y N 0.818 121.056 120.300 -0.102 0.000 2.335 116 Y HA 0.681 5.231 4.550 0.001 0.000 0.323 116 Y C 0.416 176.270 175.900 -0.077 0.000 1.224 116 Y CA -1.346 56.704 58.100 -0.082 0.000 1.241 116 Y CB 0.050 38.467 38.460 -0.072 0.000 1.235 116 Y HN 0.349 nan 8.280 nan 0.000 0.492 117 N N 1.408 120.158 118.700 0.083 0.000 2.411 117 N HA 0.257 4.998 4.740 0.001 0.000 0.261 117 N C 1.033 176.559 175.510 0.026 0.000 1.248 117 N CA 1.426 54.480 53.050 0.007 0.000 0.885 117 N CB 0.798 39.314 38.487 0.049 0.000 1.062 117 N HN 1.102 nan 8.380 nan 0.000 0.471 118 G N 0.121 108.867 108.800 -0.091 0.000 2.232 118 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 118 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 118 G C 0.224 175.016 174.900 -0.180 0.000 0.996 118 G CA 0.114 45.176 45.100 -0.064 0.000 0.626 118 G HN 0.897 nan 8.290 nan 0.000 0.509 119 A N 0.400 122.930 122.820 -0.483 0.000 2.388 119 A HA 0.737 5.057 4.320 0.001 0.000 0.257 119 A C 0.102 177.465 177.584 -0.369 0.000 1.095 119 A CA 0.231 51.904 52.037 -0.608 0.000 0.791 119 A CB 0.410 18.678 19.000 -1.221 0.000 1.029 119 A HN 0.906 nan 8.150 nan 0.000 0.489 120 L N 2.019 123.087 121.223 -0.259 0.000 2.343 120 L HA 0.553 4.894 4.340 0.001 0.000 0.278 120 L C 1.121 177.862 176.870 -0.214 0.000 0.996 120 L CA 0.133 54.826 54.840 -0.244 0.000 0.831 120 L CB 1.698 43.634 42.059 -0.205 0.000 1.232 120 L HN 1.204 nan 8.230 nan 0.000 0.413 121 G N 2.730 111.394 108.800 -0.226 0.000 2.168 121 G HA2 -0.215 3.745 3.960 0.001 0.000 0.257 121 G HA3 -0.215 3.745 3.960 0.001 0.000 0.257 121 G C -0.091 174.883 174.900 0.124 0.000 0.997 121 G CA 0.441 45.477 45.100 -0.106 0.000 0.708 121 G HN 0.702 nan 8.290 nan 0.000 0.520 122 V N -2.720 117.195 119.914 0.001 0.000 3.040 122 V HA 0.893 5.013 4.120 0.001 0.000 0.312 122 V C 0.041 176.152 176.094 0.028 0.000 1.115 122 V CA -0.457 61.879 62.300 0.060 0.000 0.998 122 V CB 2.165 34.017 31.823 0.048 0.000 1.042 122 V HN 0.414 nan 8.190 nan 0.000 0.433 123 D N 1.882 122.367 120.400 0.141 0.000 2.511 123 D HA 0.290 4.931 4.640 0.001 0.000 0.276 123 D C 1.319 177.678 176.300 0.099 0.000 1.220 123 D CA -0.194 53.854 54.000 0.079 0.000 1.077 123 D CB 0.676 41.571 40.800 0.159 0.000 1.126 123 D HN 0.830 nan 8.370 nan 0.000 0.583 124 I N -2.887 117.673 120.570 -0.017 0.000 2.756 124 I HA -0.103 4.068 4.170 0.001 0.000 0.262 124 I C 0.770 176.777 176.117 -0.182 0.000 1.225 124 I CA 0.855 62.143 61.300 -0.020 0.000 1.472 124 I CB -0.510 37.381 38.000 -0.182 0.000 1.094 124 I HN 0.224 nan 8.210 nan 0.000 0.454 125 H N 2.020 121.158 119.070 0.114 0.000 2.526 125 H HA 0.221 4.778 4.556 0.001 0.000 0.274 125 H C 0.198 175.568 175.328 0.070 0.000 0.999 125 H CA 0.329 56.416 56.048 0.065 0.000 1.157 125 H CB -0.171 29.621 29.762 0.050 0.000 1.407 125 H HN 0.554 nan 8.280 nan 0.000 0.568 126 E N 0.333 120.646 120.200 0.188 0.000 3.286 126 E HA -0.157 4.194 4.350 0.001 0.000 0.292 126 E C -0.384 176.270 176.600 0.089 0.000 0.928 126 E CA 0.354 56.846 56.400 0.154 0.000 0.982 126 E CB -0.617 29.154 29.700 0.118 0.000 1.500 126 E HN 0.261 nan 8.360 nan 0.000 0.441 127 K N 1.908 122.360 120.400 0.087 0.000 2.234 127 K HA 0.207 4.527 4.320 0.001 0.000 0.282 127 K C -0.087 176.420 176.600 -0.155 0.000 1.039 127 K CA -0.357 55.905 56.287 -0.042 0.000 0.928 127 K CB 0.659 33.122 32.500 -0.061 0.000 1.039 127 K HN -0.010 nan 8.250 nan 0.000 0.470 128 D N 1.777 122.039 120.400 -0.230 0.000 2.414 128 D HA 0.109 4.749 4.640 0.001 0.000 0.242 128 D C -0.184 175.800 176.300 -0.527 0.000 1.129 128 D CA 0.413 54.248 54.000 -0.275 0.000 0.885 128 D CB 0.362 40.938 40.800 -0.373 0.000 1.198 128 D HN 0.335 nan 8.370 nan 0.000 0.437 129 H N 0.498 119.511 119.070 -0.095 0.000 2.637 129 H HA 0.356 4.913 4.556 0.001 0.000 0.363 129 H C -2.120 173.168 175.328 -0.066 0.000 1.131 129 H CA -1.703 54.280 56.048 -0.108 0.000 1.183 129 H CB 1.848 31.532 29.762 -0.131 0.000 1.637 129 H HN 0.183 nan 8.280 nan 0.000 0.531 130 P HA 0.005 nan 4.420 nan 0.000 0.269 130 P C -0.108 177.247 177.300 0.091 0.000 1.209 130 P CA -0.282 62.857 63.100 0.064 0.000 0.776 130 P CB 0.884 32.611 31.700 0.045 0.000 0.876 131 T N -0.862 113.767 114.554 0.125 0.000 2.927 131 T HA 0.226 4.577 4.350 0.001 0.000 0.281 131 T C 1.249 176.004 174.700 0.092 0.000 0.998 131 T CA -0.713 61.432 62.100 0.074 0.000 1.019 131 T CB 0.680 69.552 68.868 0.007 0.000 1.061 131 T HN 0.167 nan 8.240 nan 0.000 0.518 132 I N 1.257 121.883 120.570 0.093 0.000 2.264 132 I HA -0.058 4.113 4.170 0.001 0.000 0.248 132 I C 2.050 177.932 176.117 -0.393 0.000 1.111 132 I CA 1.241 62.437 61.300 -0.173 0.000 1.382 132 I CB -0.574 37.230 38.000 -0.327 0.000 1.060 132 I HN 0.800 nan 8.210 nan 0.000 0.418 133 L N -0.013 121.017 121.223 -0.322 0.000 2.027 133 L HA -0.214 4.127 4.340 0.001 0.000 0.206 133 L C 2.404 179.257 176.870 -0.029 0.000 1.074 133 L CA 1.617 56.364 54.840 -0.155 0.000 0.745 133 L CB -0.481 41.617 42.059 0.064 0.000 0.898 133 L HN 0.248 nan 8.230 nan 0.000 0.433 134 E N -0.409 119.792 120.200 0.002 0.000 2.085 134 E HA -0.284 4.066 4.350 0.001 0.000 0.194 134 E C 2.174 178.783 176.600 0.015 0.000 0.994 134 E CA 1.910 58.330 56.400 0.034 0.000 0.801 134 E CB -0.201 29.538 29.700 0.066 0.000 0.743 134 E HN 0.553 nan 8.360 nan 0.000 0.453 135 M N 0.240 119.836 119.600 -0.006 0.000 2.132 135 M HA -0.110 4.371 4.480 0.001 0.000 0.263 135 M C 2.475 178.756 176.300 -0.032 0.000 1.065 135 M CA 1.326 56.616 55.300 -0.016 0.000 1.122 135 M CB -0.154 32.432 32.600 -0.024 0.000 1.365 135 M HN 0.132 nan 8.290 nan 0.000 0.411 136 A N 0.720 123.505 122.820 -0.058 0.000 1.877 136 A HA -0.226 4.094 4.320 0.001 0.000 0.216 136 A C 2.141 179.746 177.584 0.034 0.000 1.186 136 A CA 2.136 54.165 52.037 -0.013 0.000 0.620 136 A CB -0.713 18.296 19.000 0.016 0.000 0.822 136 A HN 0.476 nan 8.150 nan 0.000 0.443 137 K N -0.249 120.177 120.400 0.043 0.000 2.057 137 K HA -0.086 4.235 4.320 0.001 0.000 0.207 137 K C 2.078 178.699 176.600 0.034 0.000 1.049 137 K CA 1.357 57.674 56.287 0.051 0.000 0.931 137 K CB -0.377 32.156 32.500 0.054 0.000 0.714 137 K HN 0.333 nan 8.250 nan 0.000 0.440 138 A N 0.823 123.658 122.820 0.024 0.000 1.972 138 A HA -0.062 4.259 4.320 0.001 0.000 0.219 138 A C 2.158 179.752 177.584 0.016 0.000 1.169 138 A CA 1.747 53.795 52.037 0.019 0.000 0.635 138 A CB -0.610 18.399 19.000 0.015 0.000 0.810 138 A HN 0.491 nan 8.150 nan 0.000 0.446 139 A N -2.076 120.753 122.820 0.015 0.000 2.251 139 A HA 0.427 4.748 4.320 0.001 0.000 0.209 139 A C 1.682 179.280 177.584 0.023 0.000 1.187 139 A CA 1.150 53.195 52.037 0.013 0.000 0.823 139 A CB -0.774 18.228 19.000 0.003 0.000 0.846 139 A HN 1.849 nan 8.150 nan 0.000 0.486 140 G N -1.901 106.918 108.800 0.032 0.000 2.159 140 G HA2 -0.146 3.814 3.960 0.001 0.000 0.227 140 G HA3 -0.146 3.814 3.960 0.001 0.000 0.227 140 G C -0.162 174.771 174.900 0.056 0.000 0.986 140 G CA 0.090 45.212 45.100 0.038 0.000 0.651 140 G HN 0.296 nan 8.290 nan 0.000 0.523 141 L N 1.266 122.530 121.223 0.069 0.000 2.418 141 L HA 0.787 5.127 4.340 0.001 0.000 0.265 141 L C 1.147 178.096 176.870 0.132 0.000 1.143 141 L CA 0.178 55.083 54.840 0.108 0.000 0.809 141 L CB 0.995 43.125 42.059 0.117 0.000 1.124 141 L HN 0.511 nan 8.230 nan 0.000 0.456 142 A N 1.099 124.022 122.820 0.173 0.000 2.332 142 A HA 0.654 4.974 4.320 0.001 0.000 0.258 142 A C -0.053 177.659 177.584 0.213 0.000 1.087 142 A CA -0.037 52.091 52.037 0.152 0.000 0.802 142 A CB 0.077 19.145 19.000 0.113 0.000 1.042 142 A HN 0.770 nan 8.150 nan 0.000 0.489 143 T N -1.127 113.521 114.554 0.156 0.000 2.916 143 T HA 0.717 5.068 4.350 0.001 0.000 0.298 143 T C -0.269 174.505 174.700 0.125 0.000 1.031 143 T CA -0.002 62.227 62.100 0.214 0.000 0.993 143 T CB 1.699 70.696 68.868 0.216 0.000 1.045 143 T HN 1.469 nan 8.240 nan 0.000 0.454 144 G N 1.005 109.876 108.800 0.119 0.000 2.571 144 G HA2 0.604 4.564 3.960 0.001 0.000 0.304 144 G HA3 0.604 4.564 3.960 0.001 0.000 0.304 144 G C -1.554 173.378 174.900 0.053 0.000 1.314 144 G CA -0.837 44.280 45.100 0.029 0.000 0.975 144 G HN 0.763 nan 8.290 nan 0.000 0.485 145 N N 0.706 119.434 118.700 0.047 0.000 2.581 145 N HA 0.448 5.189 4.740 0.001 0.000 0.279 145 N C -1.461 174.071 175.510 0.037 0.000 1.124 145 N CA -0.258 52.833 53.050 0.067 0.000 0.833 145 N CB 1.940 40.483 38.487 0.095 0.000 1.338 145 N HN 0.264 nan 8.380 nan 0.000 0.533 146 V N 1.474 121.400 119.914 0.020 0.000 2.540 146 V HA 0.769 4.890 4.120 0.001 0.000 0.302 146 V C -0.368 175.737 176.094 0.018 0.000 1.035 146 V CA -0.585 61.723 62.300 0.014 0.000 0.873 146 V CB 1.615 33.425 31.823 -0.021 0.000 0.992 146 V HN 0.661 nan 8.190 nan 0.000 0.428 147 S N 1.901 117.619 115.700 0.029 0.000 2.537 147 S HA 0.404 4.875 4.470 0.001 0.000 0.270 147 S C 0.612 175.229 174.600 0.029 0.000 1.142 147 S CA 0.195 58.410 58.200 0.025 0.000 0.870 147 S CB 2.149 65.368 63.200 0.033 0.000 1.112 147 S HN 0.976 nan 8.310 nan 0.000 0.466 148 T N 1.041 115.602 114.554 0.012 0.000 3.148 148 T HA 0.478 4.829 4.350 0.001 0.000 0.253 148 T C 0.827 175.541 174.700 0.024 0.000 1.134 148 T CA 0.399 62.507 62.100 0.013 0.000 1.051 148 T CB -0.169 68.689 68.868 -0.016 0.000 0.959 148 T HN 0.833 nan 8.240 nan 0.000 0.525 149 A N 2.267 125.103 122.820 0.028 0.000 2.246 149 A HA 0.493 4.814 4.320 0.001 0.000 0.291 149 A C 0.545 178.146 177.584 0.029 0.000 1.103 149 A CA -0.899 51.157 52.037 0.031 0.000 0.844 149 A CB 0.290 19.310 19.000 0.034 0.000 1.136 149 A HN 0.629 nan 8.150 nan 0.000 0.500 150 E N 0.419 120.638 120.200 0.031 0.000 2.452 150 E HA 0.023 4.374 4.350 0.001 0.000 0.261 150 E C -0.118 176.450 176.600 -0.054 0.000 0.987 150 E CA -0.183 56.223 56.400 0.011 0.000 0.926 150 E CB 0.295 30.026 29.700 0.050 0.000 0.934 150 E HN 0.546 nan 8.360 nan 0.000 0.452 151 L N 2.069 123.265 121.223 -0.046 0.000 2.265 151 L HA -0.217 4.123 4.340 0.001 0.000 0.215 151 L C 2.094 178.862 176.870 -0.170 0.000 1.117 151 L CA 1.133 55.937 54.840 -0.060 0.000 0.782 151 L CB -0.302 41.760 42.059 0.005 0.000 0.914 151 L HN 0.554 nan 8.230 nan 0.000 0.441 152 Q N -0.747 118.843 119.800 -0.351 0.000 2.435 152 Q HA -0.041 4.299 4.340 0.001 0.000 0.207 152 Q C 0.533 176.121 176.000 -0.688 0.000 0.956 152 Q CA 0.332 55.728 55.803 -0.679 0.000 0.917 152 Q CB -0.225 27.742 28.738 -1.284 0.000 0.997 152 Q HN 0.318 nan 8.270 nan 0.000 0.497 153 D N -0.748 119.419 120.400 -0.388 0.000 2.361 153 D HA 0.171 4.811 4.640 0.001 0.000 0.239 153 D C 0.898 177.147 176.300 -0.085 0.000 1.200 153 D CA 0.554 54.484 54.000 -0.117 0.000 0.915 153 D CB 0.777 41.583 40.800 0.011 0.000 1.170 153 D HN 0.083 nan 8.370 nan 0.000 0.444 154 A N 1.365 124.167 122.820 -0.030 0.000 1.908 154 A HA -0.177 4.144 4.320 0.001 0.000 0.218 154 A C 2.096 179.622 177.584 -0.098 0.000 1.181 154 A CA 2.309 54.299 52.037 -0.078 0.000 0.627 154 A CB -0.994 17.955 19.000 -0.086 0.000 0.818 154 A HN 0.696 nan 8.150 nan 0.000 0.445 155 T N 0.592 115.126 114.554 -0.034 0.000 2.643 155 T HA -0.083 4.268 4.350 0.001 0.000 0.264 155 T C -0.116 174.615 174.700 0.051 0.000 1.045 155 T CA 1.657 63.778 62.100 0.035 0.000 1.155 155 T CB -1.274 67.679 68.868 0.142 0.000 0.863 155 T HN 0.507 nan 8.240 nan 0.000 0.420 156 P HA 0.058 nan 4.420 nan 0.000 0.217 156 P C 1.450 178.733 177.300 -0.027 0.000 1.151 156 P CA 1.266 64.383 63.100 0.029 0.000 0.828 156 P CB -0.210 31.497 31.700 0.012 0.000 0.788 157 A N 0.686 123.454 122.820 -0.087 0.000 1.972 157 A HA -0.007 4.314 4.320 0.001 0.000 0.219 157 A C 2.446 179.932 177.584 -0.164 0.000 1.169 157 A CA 1.820 53.777 52.037 -0.133 0.000 0.635 157 A CB -1.479 17.419 19.000 -0.170 0.000 0.810 157 A HN 0.226 nan 8.150 nan 0.000 0.446 158 A N -0.377 122.335 122.820 -0.180 0.000 2.070 158 A HA 0.042 4.363 4.320 0.001 0.000 0.220 158 A C 1.954 179.399 177.584 -0.232 0.000 1.159 158 A CA 1.192 53.074 52.037 -0.259 0.000 0.656 158 A CB -0.497 18.291 19.000 -0.352 0.000 0.800 158 A HN 0.488 nan 8.150 nan 0.000 0.453 159 L N -0.662 120.492 121.223 -0.115 0.000 2.395 159 L HA -0.049 4.292 4.340 0.001 0.000 0.218 159 L C 1.644 178.471 176.870 -0.071 0.000 1.130 159 L CA 1.057 55.871 54.840 -0.043 0.000 0.826 159 L CB 0.107 42.226 42.059 0.100 0.000 0.941 159 L HN 0.458 nan 8.230 nan 0.000 0.451 160 V N -5.832 114.005 119.914 -0.129 0.000 3.392 160 V HA 0.546 4.667 4.120 0.001 0.000 0.285 160 V C 0.334 176.333 176.094 -0.159 0.000 1.582 160 V CA -0.056 62.191 62.300 -0.089 0.000 1.034 160 V CB 0.164 31.973 31.823 -0.022 0.000 0.846 160 V HN 0.057 nan 8.190 nan 0.000 0.431 161 A N 0.072 122.706 122.820 -0.310 0.000 2.414 161 A HA 0.887 5.207 4.320 0.001 0.000 0.306 161 A C -1.377 175.883 177.584 -0.540 0.000 1.054 161 A CA -0.486 51.374 52.037 -0.294 0.000 0.724 161 A CB 1.000 19.898 19.000 -0.169 0.000 1.267 161 A HN 0.600 nan 8.150 nan 0.000 0.418 162 H N 0.498 119.533 119.070 -0.058 0.000 2.792 162 H HA 0.530 5.086 4.556 0.001 0.000 0.298 162 H C -0.309 174.991 175.328 -0.047 0.000 1.042 162 H CA -0.394 55.617 56.048 -0.062 0.000 1.300 162 H CB 1.392 31.120 29.762 -0.057 0.000 1.431 162 H HN 0.695 nan 8.280 nan 0.000 0.496 163 V N 0.046 119.962 119.914 0.004 0.000 3.049 163 V HA 0.442 4.562 4.120 0.001 0.000 0.309 163 V C 0.974 177.075 176.094 0.012 0.000 1.148 163 V CA -0.654 61.654 62.300 0.012 0.000 0.990 163 V CB 2.043 33.864 31.823 -0.003 0.000 1.039 163 V HN 0.716 nan 8.190 nan 0.000 0.430 164 T N -1.645 112.942 114.554 0.054 0.000 3.088 164 T HA 0.219 4.570 4.350 0.001 0.000 0.259 164 T C 0.730 175.513 174.700 0.137 0.000 1.122 164 T CA 0.843 63.018 62.100 0.125 0.000 1.095 164 T CB -0.080 68.876 68.868 0.147 0.000 0.930 164 T HN 1.216 nan 8.240 nan 0.000 0.508 165 S N 0.751 116.491 115.700 0.066 0.000 2.575 165 S HA 0.375 4.846 4.470 0.001 0.000 0.278 165 S C 0.926 175.543 174.600 0.028 0.000 1.139 165 S CA -1.054 57.180 58.200 0.056 0.000 0.954 165 S CB 1.423 64.659 63.200 0.061 0.000 1.054 165 S HN 0.471 nan 8.310 nan 0.000 0.483 166 R N 3.367 123.876 120.500 0.015 0.000 2.293 166 R HA 0.009 4.350 4.340 0.001 0.000 0.219 166 R C 0.971 177.352 176.300 0.135 0.000 1.091 166 R CA 1.118 57.244 56.100 0.044 0.000 1.004 166 R CB -0.386 29.926 30.300 0.021 0.000 0.865 166 R HN 0.499 nan 8.270 nan 0.000 0.469 167 K N 0.414 120.855 120.400 0.067 0.000 2.439 167 K HA 0.026 4.346 4.320 0.001 0.000 0.197 167 K C 0.382 177.014 176.600 0.053 0.000 1.041 167 K CA 0.545 56.833 56.287 0.001 0.000 0.970 167 K CB 0.123 32.596 32.500 -0.045 0.000 0.773 167 K HN 0.172 nan 8.250 nan 0.000 0.479 168 c N 2.369 121.038 118.600 0.115 0.000 3.297 168 c HA 0.097 4.667 4.570 0.001 0.000 0.533 168 c C 1.366 175.553 174.090 0.162 0.000 1.228 168 c CA -0.761 55.624 56.329 0.095 0.000 1.402 168 c CB -2.317 40.220 42.510 0.045 0.000 1.728 168 c HN 0.356 nan 8.230 nan 0.000 0.637 169 Y N 1.670 121.933 120.300 -0.063 0.000 2.097 169 Y HA 0.054 4.605 4.550 0.001 0.000 0.282 169 Y C 1.891 177.717 175.900 -0.124 0.000 1.152 169 Y CA 1.636 59.684 58.100 -0.087 0.000 1.136 169 Y CB -0.717 37.700 38.460 -0.072 0.000 0.975 169 Y HN 0.493 nan 8.280 nan 0.000 0.498 170 G N -2.957 105.890 108.800 0.078 0.000 3.015 170 G HA2 0.388 4.349 3.960 0.001 0.000 0.281 170 G HA3 0.388 4.349 3.960 0.001 0.000 0.281 170 G C -2.144 172.744 174.900 -0.019 0.000 1.386 170 G CA -1.168 43.915 45.100 -0.028 0.000 0.959 170 G HN -0.217 nan 8.290 nan 0.000 0.522 171 P HA -0.185 nan 4.420 nan 0.000 0.216 171 P C 2.296 179.591 177.300 -0.007 0.000 1.157 171 P CA 2.669 65.759 63.100 -0.016 0.000 0.880 171 P CB 0.121 31.813 31.700 -0.014 0.000 0.791 172 S N -0.546 115.149 115.700 -0.008 0.000 2.355 172 S HA -0.098 4.372 4.470 0.001 0.000 0.222 172 S C 2.169 176.764 174.600 -0.009 0.000 1.031 172 S CA 1.184 59.380 58.200 -0.007 0.000 0.993 172 S CB -1.582 61.613 63.200 -0.009 0.000 0.859 172 S HN 0.134 nan 8.310 nan 0.000 0.453 173 A N 1.820 124.634 122.820 -0.010 0.000 1.933 173 A HA -0.018 4.302 4.320 0.001 0.000 0.218 173 A C 2.383 179.966 177.584 -0.002 0.000 1.175 173 A CA 2.006 54.034 52.037 -0.015 0.000 0.628 173 A CB -1.564 17.419 19.000 -0.027 0.000 0.814 173 A HN 0.585 nan 8.150 nan 0.000 0.444 174 T N -0.008 114.549 114.554 0.005 0.000 2.737 174 T HA -0.100 4.251 4.350 0.001 0.000 0.265 174 T C 2.238 176.941 174.700 0.005 0.000 1.038 174 T CA 1.611 63.716 62.100 0.008 0.000 1.144 174 T CB -0.359 68.513 68.868 0.007 0.000 0.866 174 T HN 0.478 nan 8.240 nan 0.000 0.434 175 S N 0.958 116.660 115.700 0.002 0.000 2.383 175 S HA -0.158 4.312 4.470 0.001 0.000 0.229 175 S C 2.066 176.666 174.600 0.000 0.000 1.030 175 S CA 1.282 59.483 58.200 0.002 0.000 1.002 175 S CB -0.261 62.940 63.200 0.000 0.000 0.829 175 S HN 0.601 nan 8.310 nan 0.000 0.467 176 E N 0.650 120.849 120.200 -0.002 0.000 2.051 176 E HA -0.055 4.295 4.350 0.001 0.000 0.189 176 E C 1.662 178.261 176.600 -0.002 0.000 0.979 176 E CA 0.858 57.256 56.400 -0.004 0.000 0.803 176 E CB 0.092 29.786 29.700 -0.009 0.000 0.761 176 E HN 0.368 nan 8.360 nan 0.000 0.451 177 K N -1.265 119.135 120.400 0.000 0.000 2.370 177 K HA 0.184 4.504 4.320 0.001 0.000 0.194 177 K C 0.130 176.738 176.600 0.013 0.000 1.070 177 K CA 0.113 56.403 56.287 0.004 0.000 0.998 177 K CB 1.085 33.586 32.500 0.001 0.000 0.911 177 K HN 0.049 nan 8.250 nan 0.000 0.533 178 c N 2.403 121.011 118.600 0.015 0.000 3.401 178 c HA 0.242 4.813 4.570 0.001 0.000 0.204 178 c C -1.689 172.410 174.090 0.015 0.000 1.522 178 c CA -1.291 55.050 56.329 0.021 0.000 1.409 178 c CB 0.435 42.961 42.510 0.026 0.000 1.967 178 c HN 0.250 nan 8.230 nan 0.000 0.496 179 P HA -0.106 nan 4.420 nan 0.000 0.216 179 P C 1.681 178.986 177.300 0.008 0.000 1.150 179 P CA 1.824 64.928 63.100 0.007 0.000 0.837 179 P CB 0.188 31.890 31.700 0.004 0.000 0.786 180 G N 0.076 108.882 108.800 0.011 0.000 2.462 180 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 180 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 180 G C 1.346 176.254 174.900 0.013 0.000 1.121 180 G CA 0.765 45.872 45.100 0.011 0.000 0.758 180 G HN 0.364 nan 8.290 nan 0.000 0.559 181 N N 0.332 119.042 118.700 0.017 0.000 2.422 181 N HA 0.307 5.047 4.740 0.001 0.000 0.181 181 N C 1.015 176.534 175.510 0.015 0.000 1.080 181 N CA 0.087 53.148 53.050 0.018 0.000 0.893 181 N CB 0.257 38.758 38.487 0.023 0.000 0.973 181 N HN 0.319 nan 8.380 nan 0.000 0.456 182 A N 0.792 123.619 122.820 0.012 0.000 2.520 182 A HA 0.050 4.371 4.320 0.001 0.000 0.245 182 A C 1.227 178.819 177.584 0.012 0.000 1.072 182 A CA -0.272 51.772 52.037 0.010 0.000 0.761 182 A CB 0.182 19.186 19.000 0.008 0.000 1.004 182 A HN 0.234 nan 8.150 nan 0.000 0.499 183 L N 1.985 123.218 121.223 0.016 0.000 2.013 183 L HA -0.194 4.146 4.340 0.001 0.000 0.212 183 L C 2.630 179.510 176.870 0.017 0.000 1.073 183 L CA 2.749 57.603 54.840 0.023 0.000 0.753 183 L CB -0.521 41.559 42.059 0.035 0.000 0.890 183 L HN 0.895 nan 8.230 nan 0.000 0.432 184 E N -0.942 119.266 120.200 0.013 0.000 2.409 184 E HA -0.207 4.143 4.350 0.001 0.000 0.198 184 E C 0.989 177.592 176.600 0.004 0.000 1.024 184 E CA 0.897 57.302 56.400 0.008 0.000 0.861 184 E CB -0.296 29.408 29.700 0.006 0.000 0.788 184 E HN 0.436 nan 8.360 nan 0.000 0.521 185 K N 0.043 120.446 120.400 0.005 0.000 2.397 185 K HA 0.187 4.508 4.320 0.001 0.000 0.202 185 K C 0.927 177.528 176.600 0.003 0.000 1.022 185 K CA 0.413 56.702 56.287 0.003 0.000 1.141 185 K CB 0.757 33.259 32.500 0.003 0.000 0.857 185 K HN 0.327 nan 8.250 nan 0.000 0.514 186 G N 0.875 109.677 108.800 0.004 0.000 2.157 186 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 186 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 186 G C 0.543 175.446 174.900 0.005 0.000 0.979 186 G CA 0.023 45.125 45.100 0.003 0.000 0.650 186 G HN 0.522 nan 8.290 nan 0.000 0.529 187 G N -0.712 108.093 108.800 0.009 0.000 2.621 187 G HA2 0.511 4.472 3.960 0.001 0.000 0.271 187 G HA3 0.511 4.472 3.960 0.001 0.000 0.271 187 G C 0.849 175.760 174.900 0.018 0.000 1.236 187 G CA 0.199 45.306 45.100 0.011 0.000 0.958 187 G HN 0.291 nan 8.290 nan 0.000 0.512 188 K N -0.381 120.032 120.400 0.022 0.000 2.366 188 K HA 0.256 4.576 4.320 0.001 0.000 0.198 188 K C 1.163 177.784 176.600 0.035 0.000 1.044 188 K CA 0.812 57.118 56.287 0.032 0.000 0.973 188 K CB 0.038 32.561 32.500 0.039 0.000 0.767 188 K HN 0.888 nan 8.250 nan 0.000 0.475 189 G N 0.733 109.548 108.800 0.025 0.000 2.371 189 G HA2 -0.173 3.788 3.960 0.001 0.000 0.663 189 G HA3 -0.173 3.788 3.960 0.001 0.000 0.663 189 G C -0.501 174.399 174.900 0.000 0.000 1.311 189 G CA -0.500 44.609 45.100 0.015 0.000 0.985 189 G HN 0.161 nan 8.290 nan 0.000 0.566 190 S N -0.901 114.788 115.700 -0.017 0.000 2.587 190 S HA 0.436 4.906 4.470 0.001 0.000 0.260 190 S C 1.849 176.414 174.600 -0.059 0.000 1.353 190 S CA 0.260 58.441 58.200 -0.032 0.000 0.995 190 S CB 0.700 63.871 63.200 -0.048 0.000 0.912 190 S HN 0.958 nan 8.310 nan 0.000 0.568 191 I N 0.971 121.499 120.570 -0.071 0.000 2.151 191 I HA -0.224 3.947 4.170 0.001 0.000 0.243 191 I C 2.715 178.732 176.117 -0.166 0.000 1.080 191 I CA 1.829 63.059 61.300 -0.118 0.000 1.339 191 I CB -0.996 36.916 38.000 -0.147 0.000 1.039 191 I HN 0.754 nan 8.210 nan 0.000 0.409 192 T N -0.125 114.290 114.554 -0.231 0.000 2.777 192 T HA -0.169 4.182 4.350 0.001 0.000 0.266 192 T C 1.742 176.279 174.700 -0.272 0.000 1.040 192 T CA 1.354 63.237 62.100 -0.361 0.000 1.141 192 T CB -0.247 68.244 68.868 -0.628 0.000 0.868 192 T HN 0.422 nan 8.240 nan 0.000 0.444 193 E N 1.042 121.130 120.200 -0.187 0.000 2.077 193 E HA -0.132 4.218 4.350 0.001 0.000 0.193 193 E C 2.544 179.106 176.600 -0.062 0.000 0.989 193 E CA 0.903 57.236 56.400 -0.111 0.000 0.800 193 E CB -0.102 29.567 29.700 -0.051 0.000 0.746 193 E HN 0.546 nan 8.360 nan 0.000 0.452 194 Q N 0.497 120.267 119.800 -0.049 0.000 2.119 194 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 194 Q C 2.429 178.420 176.000 -0.014 0.000 0.972 194 Q CA 0.762 56.559 55.803 -0.011 0.000 0.847 194 Q CB -0.138 28.598 28.738 -0.004 0.000 0.903 194 Q HN 0.308 nan 8.270 nan 0.000 0.433 195 L N 0.756 121.948 121.223 -0.051 0.000 2.012 195 L HA -0.240 4.101 4.340 0.001 0.000 0.210 195 L C 2.120 178.995 176.870 0.008 0.000 1.073 195 L CA 1.305 56.129 54.840 -0.027 0.000 0.748 195 L CB -0.203 41.824 42.059 -0.052 0.000 0.891 195 L HN 0.219 nan 8.230 nan 0.000 0.431 196 L N -0.113 121.083 121.223 -0.044 0.000 2.042 196 L HA -0.244 4.096 4.340 0.001 0.000 0.210 196 L C 2.363 179.287 176.870 0.089 0.000 1.076 196 L CA 1.226 56.047 54.840 -0.032 0.000 0.749 196 L CB -0.871 41.094 42.059 -0.157 0.000 0.893 196 L HN 0.400 nan 8.230 nan 0.000 0.432 197 N N 0.313 119.041 118.700 0.046 0.000 2.142 197 N HA -0.130 4.611 4.740 0.001 0.000 0.186 197 N C 1.912 177.473 175.510 0.085 0.000 1.023 197 N CA 1.503 54.595 53.050 0.070 0.000 0.852 197 N CB -0.327 38.200 38.487 0.067 0.000 0.998 197 N HN 0.307 nan 8.380 nan 0.000 0.424 198 A N 0.753 123.622 122.820 0.083 0.000 1.940 198 A HA -0.103 4.217 4.320 0.001 0.000 0.219 198 A C 1.066 178.706 177.584 0.094 0.000 1.176 198 A CA 0.948 53.035 52.037 0.083 0.000 0.631 198 A CB -0.462 18.581 19.000 0.071 0.000 0.814 198 A HN 0.410 nan 8.150 nan 0.000 0.446 199 R N -1.631 118.956 120.500 0.144 0.000 3.205 199 R HA -0.164 4.177 4.340 0.001 0.000 0.249 199 R C 0.154 176.502 176.300 0.081 0.000 0.937 199 R CA 0.101 56.284 56.100 0.139 0.000 0.641 199 R CB -1.990 28.325 30.300 0.024 0.000 1.114 199 R HN 0.909 nan 8.270 nan 0.000 0.451 200 A N 0.961 123.851 122.820 0.117 0.000 2.448 200 A HA 0.044 4.365 4.320 0.001 0.000 0.239 200 A C 1.117 178.739 177.584 0.063 0.000 1.080 200 A CA 0.281 52.375 52.037 0.095 0.000 0.779 200 A CB 0.249 19.316 19.000 0.112 0.000 1.026 200 A HN 0.582 nan 8.150 nan 0.000 0.499 201 D N -0.349 120.074 120.400 0.037 0.000 2.144 201 D HA -0.026 4.615 4.640 0.001 0.000 0.200 201 D C 0.019 176.318 176.300 -0.001 0.000 0.978 201 D CA 1.546 55.544 54.000 -0.003 0.000 0.833 201 D CB 0.031 40.824 40.800 -0.011 0.000 0.961 201 D HN 0.198 nan 8.370 nan 0.000 0.470 202 V N 0.668 120.589 119.914 0.013 0.000 2.569 202 V HA 0.264 4.385 4.120 0.001 0.000 0.301 202 V C -0.490 175.623 176.094 0.030 0.000 1.044 202 V CA -0.501 61.801 62.300 0.004 0.000 0.874 202 V CB 2.288 34.081 31.823 -0.050 0.000 1.002 202 V HN -0.135 nan 8.190 nan 0.000 0.424 203 T N 6.666 121.244 114.554 0.040 0.000 2.881 203 T HA 0.705 5.056 4.350 0.001 0.000 0.291 203 T C -0.794 173.914 174.700 0.014 0.000 0.990 203 T CA -0.335 61.785 62.100 0.034 0.000 0.976 203 T CB 0.946 69.838 68.868 0.039 0.000 0.970 203 T HN 0.386 nan 8.240 nan 0.000 0.438 204 L N 2.761 124.012 121.223 0.047 0.000 2.438 204 L HA 0.874 5.214 4.340 0.001 0.000 0.270 204 L C 0.433 177.389 176.870 0.144 0.000 0.972 204 L CA -0.600 54.321 54.840 0.134 0.000 0.831 204 L CB 1.989 44.182 42.059 0.223 0.000 1.273 204 L HN 0.897 nan 8.230 nan 0.000 0.405 205 G N 1.337 110.232 108.800 0.158 0.000 2.435 205 G HA2 0.522 4.483 3.960 0.001 0.000 0.296 205 G HA3 0.522 4.483 3.960 0.001 0.000 0.296 205 G C -0.926 174.047 174.900 0.121 0.000 1.240 205 G CA 0.044 45.232 45.100 0.146 0.000 0.872 205 G HN 0.729 nan 8.290 nan 0.000 0.480 206 G N -2.124 106.722 108.800 0.076 0.000 2.531 206 G HA2 0.601 4.561 3.960 0.001 0.000 0.281 206 G HA3 0.601 4.561 3.960 0.001 0.000 0.281 206 G C 0.999 175.913 174.900 0.023 0.000 1.382 206 G CA 0.452 45.582 45.100 0.050 0.000 1.045 206 G HN 2.293 nan 8.290 nan 0.000 0.533 207 G N -2.412 106.415 108.800 0.045 0.000 2.141 207 G HA2 0.160 4.121 3.960 0.001 0.000 0.195 207 G HA3 0.160 4.121 3.960 0.001 0.000 0.195 207 G C 1.096 176.096 174.900 0.167 0.000 1.012 207 G CA 0.942 46.095 45.100 0.088 0.000 0.696 207 G HN 1.571 nan 8.290 nan 0.000 0.508 208 A N 0.064 122.930 122.820 0.077 0.000 1.972 208 A HA 0.043 4.364 4.320 0.001 0.000 0.219 208 A C 2.159 179.851 177.584 0.180 0.000 1.169 208 A CA 2.421 54.502 52.037 0.073 0.000 0.635 208 A CB -0.331 18.645 19.000 -0.040 0.000 0.810 208 A HN 0.694 nan 8.150 nan 0.000 0.446 209 K N -0.634 119.845 120.400 0.131 0.000 2.020 209 K HA -0.195 4.125 4.320 0.001 0.000 0.212 209 K C 1.845 178.512 176.600 0.111 0.000 1.050 209 K CA 2.087 58.438 56.287 0.106 0.000 0.929 209 K CB -0.439 32.116 32.500 0.092 0.000 0.714 209 K HN 0.430 nan 8.250 nan 0.000 0.443 210 T N 0.522 115.142 114.554 0.110 0.000 2.929 210 T HA -0.083 4.268 4.350 0.001 0.000 0.271 210 T C 1.291 175.941 174.700 -0.084 0.000 1.085 210 T CA 1.045 63.146 62.100 0.002 0.000 1.125 210 T CB -0.243 68.589 68.868 -0.059 0.000 0.874 210 T HN 0.184 nan 8.240 nan 0.000 0.494 211 F N 1.409 121.331 119.950 -0.047 0.000 2.546 211 F HA 0.152 4.680 4.527 0.001 0.000 0.298 211 F C 2.367 178.138 175.800 -0.048 0.000 1.120 211 F CA 0.221 58.179 58.000 -0.070 0.000 1.456 211 F CB -0.406 38.531 39.000 -0.106 0.000 1.088 211 F HN 0.143 nan 8.300 nan 0.000 0.572 212 A N -0.672 122.217 122.820 0.115 0.000 2.119 212 A HA -0.058 4.262 4.320 0.001 0.000 0.217 212 A C 1.092 178.695 177.584 0.031 0.000 1.153 212 A CA 0.300 52.374 52.037 0.063 0.000 0.692 212 A CB -0.513 18.518 19.000 0.051 0.000 0.799 212 A HN 0.275 nan 8.150 nan 0.000 0.458 213 E N 0.872 121.075 120.200 0.005 0.000 2.404 213 E HA 0.264 4.615 4.350 0.001 0.000 0.261 213 E C 0.046 176.643 176.600 -0.005 0.000 1.074 213 E CA 0.420 56.815 56.400 -0.009 0.000 0.917 213 E CB 0.528 30.208 29.700 -0.033 0.000 0.965 213 E HN 0.460 nan 8.360 nan 0.000 0.433 214 T N -1.460 113.098 114.554 0.006 0.000 2.902 214 T HA 0.587 4.937 4.350 0.001 0.000 0.283 214 T C -0.026 174.686 174.700 0.020 0.000 1.009 214 T CA -1.086 61.026 62.100 0.020 0.000 1.051 214 T CB 1.613 70.497 68.868 0.028 0.000 0.999 214 T HN 0.467 nan 8.240 nan 0.000 0.474 215 A N 2.126 124.971 122.820 0.042 0.000 2.425 215 A HA 0.475 4.795 4.320 0.001 0.000 0.249 215 A C 1.562 179.174 177.584 0.045 0.000 1.084 215 A CA -0.069 51.999 52.037 0.052 0.000 0.781 215 A CB -0.083 18.981 19.000 0.107 0.000 1.019 215 A HN 1.163 nan 8.150 nan 0.000 0.490 216 T N -1.145 113.429 114.554 0.034 0.000 3.081 216 T HA 0.512 4.863 4.350 0.001 0.000 0.255 216 T C 0.557 175.270 174.700 0.022 0.000 1.113 216 T CA 0.893 63.007 62.100 0.023 0.000 1.082 216 T CB -0.266 68.611 68.868 0.015 0.000 0.939 216 T HN 1.837 nan 8.240 nan 0.000 0.506 217 A N -0.734 122.106 122.820 0.033 0.000 2.493 217 A HA 0.779 5.099 4.320 0.001 0.000 0.300 217 A C 0.364 177.966 177.584 0.030 0.000 1.152 217 A CA -0.218 51.831 52.037 0.020 0.000 0.643 217 A CB 0.455 19.463 19.000 0.014 0.000 1.316 217 A HN 1.521 nan 8.150 nan 0.000 0.469 218 G N -0.676 108.120 108.800 -0.006 0.000 2.741 218 G HA2 -0.061 3.900 3.960 0.001 0.000 0.222 218 G HA3 -0.061 3.900 3.960 0.001 0.000 0.222 218 G C 0.562 175.364 174.900 -0.162 0.000 1.364 218 G CA 0.944 46.020 45.100 -0.040 0.000 0.866 218 G HN 1.479 nan 8.290 nan 0.000 0.555 219 E N -0.897 119.052 120.200 -0.419 0.000 2.153 219 E HA -0.063 4.287 4.350 0.001 0.000 0.194 219 E C 1.079 177.194 176.600 -0.808 0.000 0.988 219 E CA 1.539 57.434 56.400 -0.842 0.000 0.811 219 E CB -0.066 28.685 29.700 -1.582 0.000 0.746 219 E HN 0.537 nan 8.360 nan 0.000 0.466 220 W N 1.865 123.173 121.300 0.012 0.000 3.015 220 W HA 0.220 4.881 4.660 0.001 0.000 0.429 220 W C 0.122 176.646 176.519 0.007 0.000 0.976 220 W CA -0.715 56.639 57.345 0.014 0.000 2.086 220 W CB -0.458 29.014 29.460 0.020 0.000 1.125 220 W HN 0.127 nan 8.180 nan 0.000 0.721 221 Q N 0.439 120.294 119.800 0.091 0.000 2.304 221 Q HA 0.203 4.543 4.340 0.001 0.000 0.301 221 Q C 1.491 177.529 176.000 0.064 0.000 1.063 221 Q CA 2.088 57.930 55.803 0.064 0.000 0.947 221 Q CB 0.510 29.256 28.738 0.013 0.000 1.201 221 Q HN 0.498 nan 8.270 nan 0.000 0.389 222 G N 3.029 111.865 108.800 0.060 0.000 2.212 222 G HA2 -0.235 3.726 3.960 0.001 0.000 0.266 222 G HA3 -0.235 3.726 3.960 0.001 0.000 0.266 222 G C -0.231 174.706 174.900 0.063 0.000 0.978 222 G CA 0.343 45.472 45.100 0.049 0.000 0.632 222 G HN 0.532 nan 8.290 nan 0.000 0.537 223 K N 1.813 122.271 120.400 0.097 0.000 2.118 223 K HA 0.510 4.831 4.320 0.001 0.000 0.267 223 K C 1.105 177.753 176.600 0.080 0.000 0.991 223 K CA 0.263 56.611 56.287 0.102 0.000 0.916 223 K CB 0.992 33.590 32.500 0.163 0.000 1.041 223 K HN 0.507 nan 8.250 nan 0.000 0.455 224 T N -1.147 113.443 114.554 0.060 0.000 2.855 224 T HA 0.089 4.440 4.350 0.001 0.000 0.314 224 T C 1.730 176.457 174.700 0.045 0.000 1.077 224 T CA -0.326 61.802 62.100 0.047 0.000 1.095 224 T CB 0.336 69.233 68.868 0.049 0.000 0.987 224 T HN 0.454 nan 8.240 nan 0.000 0.546 225 L N 0.326 121.566 121.223 0.028 0.000 2.201 225 L HA 0.002 4.343 4.340 0.001 0.000 0.212 225 L C 3.160 180.122 176.870 0.152 0.000 1.105 225 L CA 1.173 56.018 54.840 0.009 0.000 0.775 225 L CB -0.576 41.374 42.059 -0.182 0.000 0.913 225 L HN 0.784 nan 8.230 nan 0.000 0.440 226 R N 0.832 121.452 120.500 0.200 0.000 2.073 226 R HA -0.192 4.149 4.340 0.001 0.000 0.234 226 R C 2.071 178.377 176.300 0.010 0.000 1.134 226 R CA 1.694 57.853 56.100 0.097 0.000 0.952 226 R CB -0.068 30.256 30.300 0.039 0.000 0.850 226 R HN 0.379 nan 8.270 nan 0.000 0.433 227 E N 0.185 120.400 120.200 0.025 0.000 2.118 227 E HA -0.281 4.070 4.350 0.001 0.000 0.195 227 E C 2.083 178.679 176.600 -0.006 0.000 0.992 227 E CA 1.489 57.903 56.400 0.022 0.000 0.804 227 E CB -0.078 29.653 29.700 0.053 0.000 0.741 227 E HN 0.456 nan 8.360 nan 0.000 0.458 228 Q N 0.608 120.379 119.800 -0.049 0.000 2.050 228 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 228 Q C 2.203 178.024 176.000 -0.297 0.000 0.980 228 Q CA 1.578 57.226 55.803 -0.259 0.000 0.840 228 Q CB -0.169 28.385 28.738 -0.308 0.000 0.898 228 Q HN 0.255 nan 8.270 nan 0.000 0.424 229 A N 0.725 123.438 122.820 -0.178 0.000 1.908 229 A HA -0.280 4.041 4.320 0.001 0.000 0.218 229 A C 1.982 179.586 177.584 0.033 0.000 1.181 229 A CA 1.835 53.786 52.037 -0.143 0.000 0.627 229 A CB -0.703 18.106 19.000 -0.319 0.000 0.818 229 A HN 0.591 nan 8.150 nan 0.000 0.445 230 Q N -0.751 119.040 119.800 -0.016 0.000 2.061 230 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 230 Q C 2.420 178.439 176.000 0.033 0.000 0.984 230 Q CA 1.604 57.417 55.803 0.016 0.000 0.846 230 Q CB -0.422 28.317 28.738 0.001 0.000 0.902 230 Q HN 0.693 nan 8.270 nan 0.000 0.421 231 A N 1.054 123.886 122.820 0.020 0.000 1.969 231 A HA -0.139 4.181 4.320 0.001 0.000 0.218 231 A C 1.761 179.388 177.584 0.071 0.000 1.169 231 A CA 1.061 53.143 52.037 0.075 0.000 0.635 231 A CB -0.214 18.880 19.000 0.156 0.000 0.810 231 A HN 0.187 nan 8.150 nan 0.000 0.445 232 R N -1.346 119.146 120.500 -0.013 0.000 2.334 232 R HA 0.240 4.580 4.340 0.001 0.000 0.220 232 R C 1.056 177.352 176.300 -0.006 0.000 0.917 232 R CA 0.482 56.578 56.100 -0.006 0.000 1.073 232 R CB -0.016 30.210 30.300 -0.123 0.000 1.056 232 R HN 0.644 nan 8.270 nan 0.000 0.506 233 G N 0.318 109.129 108.800 0.019 0.000 2.132 233 G HA2 -0.307 3.654 3.960 0.001 0.000 0.234 233 G HA3 -0.307 3.654 3.960 0.001 0.000 0.234 233 G C -0.226 174.625 174.900 -0.080 0.000 0.989 233 G CA -0.358 44.721 45.100 -0.035 0.000 0.676 233 G HN 0.280 nan 8.290 nan 0.000 0.522 234 Y N 0.965 121.222 120.300 -0.072 0.000 2.497 234 Y HA 0.363 4.913 4.550 0.001 0.000 0.334 234 Y C 1.435 177.287 175.900 -0.080 0.000 1.199 234 Y CA 0.334 58.385 58.100 -0.080 0.000 1.425 234 Y CB 0.565 38.962 38.460 -0.105 0.000 1.291 234 Y HN 0.301 nan 8.280 nan 0.000 0.562 235 Q N 3.790 123.630 119.800 0.067 0.000 2.337 235 Q HA 0.329 4.670 4.340 0.001 0.000 0.255 235 Q C -1.133 174.865 176.000 -0.004 0.000 0.997 235 Q CA -0.202 55.610 55.803 0.014 0.000 0.925 235 Q CB 0.605 29.339 28.738 -0.007 0.000 1.212 235 Q HN 0.488 nan 8.270 nan 0.000 0.436 236 L N 3.774 124.968 121.223 -0.048 0.000 2.275 236 L HA 0.540 4.881 4.340 0.001 0.000 0.288 236 L C -0.095 176.695 176.870 -0.135 0.000 1.046 236 L CA -0.902 53.858 54.840 -0.133 0.000 0.805 236 L CB 0.976 42.935 42.059 -0.167 0.000 1.193 236 L HN 0.392 nan 8.230 nan 0.000 0.426 237 V N -0.090 119.705 119.914 -0.198 0.000 2.914 237 V HA 0.726 4.847 4.120 0.001 0.000 0.314 237 V C 0.196 176.098 176.094 -0.319 0.000 1.084 237 V CA -0.075 62.128 62.300 -0.162 0.000 0.963 237 V CB 1.940 33.738 31.823 -0.041 0.000 1.025 237 V HN 0.794 nan 8.190 nan 0.000 0.432 238 S N -0.433 115.176 115.700 -0.151 0.000 2.817 238 S HA 0.366 4.836 4.470 0.001 0.000 0.262 238 S C -0.075 174.620 174.600 0.158 0.000 1.051 238 S CA 0.398 58.511 58.200 -0.146 0.000 1.185 238 S CB -0.168 62.973 63.200 -0.098 0.000 1.152 238 S HN 1.303 nan 8.310 nan 0.000 0.653 239 D N -0.266 120.325 120.400 0.318 0.000 2.692 239 D HA 0.631 5.272 4.640 0.001 0.000 0.303 239 D C 0.943 177.360 176.300 0.194 0.000 1.278 239 D CA -0.164 54.011 54.000 0.292 0.000 0.852 239 D CB 0.795 41.668 40.800 0.122 0.000 1.375 239 D HN 0.027 nan 8.370 nan 0.000 0.453 240 A N 0.117 122.951 122.820 0.024 0.000 1.902 240 A HA 0.190 4.510 4.320 0.001 0.000 0.217 240 A C 2.143 179.728 177.584 0.001 0.000 1.181 240 A CA 2.864 54.873 52.037 -0.047 0.000 0.623 240 A CB -1.317 17.636 19.000 -0.079 0.000 0.818 240 A HN 0.804 nan 8.150 nan 0.000 0.443 241 A N 0.439 123.269 122.820 0.017 0.000 1.877 241 A HA -0.130 4.191 4.320 0.001 0.000 0.216 241 A C 2.540 180.140 177.584 0.027 0.000 1.186 241 A CA 2.572 54.618 52.037 0.015 0.000 0.620 241 A CB -1.057 17.951 19.000 0.014 0.000 0.822 241 A HN 0.973 nan 8.150 nan 0.000 0.443 242 S N -0.433 115.296 115.700 0.048 0.000 2.383 242 S HA -0.103 4.368 4.470 0.001 0.000 0.227 242 S C 1.839 176.475 174.600 0.060 0.000 1.026 242 S CA 1.279 59.506 58.200 0.044 0.000 0.981 242 S CB -0.629 62.593 63.200 0.036 0.000 0.818 242 S HN 0.408 nan 8.310 nan 0.000 0.472 243 L N 2.669 123.960 121.223 0.113 0.000 2.017 243 L HA 0.009 4.349 4.340 0.001 0.000 0.208 243 L C 2.085 178.976 176.870 0.036 0.000 1.073 243 L CA 2.004 56.911 54.840 0.113 0.000 0.745 243 L CB -1.239 40.911 42.059 0.153 0.000 0.894 243 L HN 0.245 nan 8.230 nan 0.000 0.432 244 N N -0.834 117.873 118.700 0.012 0.000 2.309 244 N HA -0.159 4.582 4.740 0.001 0.000 0.182 244 N C 1.966 177.474 175.510 -0.005 0.000 1.018 244 N CA 1.116 54.162 53.050 -0.007 0.000 0.876 244 N CB -0.178 38.299 38.487 -0.017 0.000 0.972 244 N HN 0.619 nan 8.380 nan 0.000 0.434 245 S N -1.151 114.551 115.700 0.003 0.000 2.474 245 S HA 0.004 4.474 4.470 0.001 0.000 0.235 245 S C 0.660 175.257 174.600 -0.004 0.000 0.997 245 S CA -0.045 58.155 58.200 -0.001 0.000 0.949 245 S CB -0.393 62.808 63.200 0.002 0.000 0.766 245 S HN -0.049 nan 8.310 nan 0.000 0.517 246 V N 3.384 123.297 119.914 -0.003 0.000 2.521 246 V HA 0.205 4.326 4.120 0.001 0.000 0.286 246 V C 1.626 177.710 176.094 -0.017 0.000 1.034 246 V CA 0.636 62.931 62.300 -0.009 0.000 1.045 246 V CB 0.754 32.574 31.823 -0.005 0.000 0.974 246 V HN 0.709 nan 8.190 nan 0.000 0.480 247 T N 0.299 114.842 114.554 -0.019 0.000 2.990 247 T HA 0.203 4.554 4.350 0.001 0.000 0.250 247 T C 0.301 174.985 174.700 -0.027 0.000 1.041 247 T CA 0.006 62.093 62.100 -0.021 0.000 1.010 247 T CB 0.279 69.137 68.868 -0.015 0.000 1.003 247 T HN 0.747 nan 8.240 nan 0.000 0.499 248 E N 0.697 120.880 120.200 -0.029 0.000 2.372 248 E HA 0.657 5.007 4.350 0.001 0.000 0.279 248 E C -1.952 174.624 176.600 -0.040 0.000 0.946 248 E CA -1.330 55.050 56.400 -0.034 0.000 0.769 248 E CB 1.736 31.420 29.700 -0.027 0.000 1.230 248 E HN 0.218 nan 8.360 nan 0.000 0.442 249 A N 2.325 125.117 122.820 -0.048 0.000 2.408 249 A HA 0.751 5.072 4.320 0.001 0.000 0.295 249 A C -1.019 176.534 177.584 -0.051 0.000 1.040 249 A CA -0.445 51.561 52.037 -0.051 0.000 0.707 249 A CB 0.706 19.675 19.000 -0.052 0.000 1.235 249 A HN 0.875 nan 8.150 nan 0.000 0.418 250 N N 0.581 119.246 118.700 -0.057 0.000 3.378 250 N HA 0.218 4.958 4.740 0.001 0.000 0.294 250 N C 0.191 175.657 175.510 -0.074 0.000 1.544 250 N CA -0.660 52.361 53.050 -0.049 0.000 0.872 250 N CB 0.297 38.763 38.487 -0.035 0.000 1.670 250 N HN 0.175 nan 8.380 nan 0.000 0.551 251 Q N -0.314 119.450 119.800 -0.061 0.000 2.167 251 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 251 Q C 1.346 177.282 176.000 -0.107 0.000 0.970 251 Q CA 1.366 57.119 55.803 -0.083 0.000 0.855 251 Q CB -0.254 28.456 28.738 -0.047 0.000 0.911 251 Q HN 0.764 nan 8.270 nan 0.000 0.438 252 Q N 0.748 120.501 119.800 -0.079 0.000 2.119 252 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 252 Q C 0.441 176.378 176.000 -0.106 0.000 0.972 252 Q CA 0.984 56.741 55.803 -0.076 0.000 0.847 252 Q CB 0.310 29.020 28.738 -0.047 0.000 0.903 252 Q HN -0.024 nan 8.270 nan 0.000 0.433 253 K N 1.169 121.503 120.400 -0.110 0.000 2.842 253 K HA 0.313 4.634 4.320 0.001 0.000 0.176 253 K C -2.687 173.832 176.600 -0.136 0.000 1.080 253 K CA -2.056 54.162 56.287 -0.115 0.000 0.954 253 K CB 1.499 33.959 32.500 -0.067 0.000 1.203 253 K HN 0.063 nan 8.250 nan 0.000 0.611 254 P HA 0.037 nan 4.420 nan 0.000 0.275 254 P C -0.831 176.435 177.300 -0.057 0.000 1.227 254 P CA -0.678 62.294 63.100 -0.213 0.000 0.781 254 P CB 1.052 32.469 31.700 -0.471 0.000 0.906 255 L N 4.423 125.659 121.223 0.022 0.000 2.289 255 L HA 0.498 4.839 4.340 0.001 0.000 0.285 255 L C -0.964 175.961 176.870 0.092 0.000 1.049 255 L CA -0.592 54.276 54.840 0.046 0.000 0.804 255 L CB 0.600 42.663 42.059 0.006 0.000 1.195 255 L HN 0.192 nan 8.230 nan 0.000 0.428 256 L N 5.351 126.595 121.223 0.035 0.000 2.406 256 L HA 0.796 5.137 4.340 0.001 0.000 0.270 256 L C -0.279 176.431 176.870 -0.267 0.000 0.982 256 L CA -0.060 54.715 54.840 -0.108 0.000 0.843 256 L CB 1.415 43.337 42.059 -0.229 0.000 1.225 256 L HN 0.673 nan 8.230 nan 0.000 0.412 257 G N 5.796 114.401 108.800 -0.325 0.000 2.370 257 G HA2 0.604 4.565 3.960 0.001 0.000 0.317 257 G HA3 0.604 4.565 3.960 0.001 0.000 0.317 257 G C -1.231 173.094 174.900 -0.960 0.000 1.162 257 G CA -0.434 44.229 45.100 -0.728 0.000 0.922 257 G HN 0.536 nan 8.290 nan 0.000 0.454 258 L N 2.787 123.381 121.223 -1.047 0.000 2.366 258 L HA 0.359 4.700 4.340 0.001 0.000 0.266 258 L C -0.224 176.290 176.870 -0.593 0.000 1.010 258 L CA -0.632 53.804 54.840 -0.673 0.000 0.879 258 L CB 1.181 42.916 42.059 -0.538 0.000 1.228 258 L HN 0.529 nan 8.230 nan 0.000 0.439 259 F N 1.462 121.368 119.950 -0.074 0.000 2.695 259 F HA 0.506 5.034 4.527 0.001 0.000 0.303 259 F C 1.080 176.859 175.800 -0.036 0.000 1.091 259 F CA -0.288 57.680 58.000 -0.053 0.000 1.300 259 F CB 0.504 39.475 39.000 -0.048 0.000 1.071 259 F HN 0.449 nan 8.300 nan 0.000 0.578 260 A N -0.678 122.192 122.820 0.083 0.000 2.610 260 A HA 0.402 4.722 4.320 0.001 0.000 0.291 260 A C 0.040 177.642 177.584 0.030 0.000 1.086 260 A CA -0.458 51.615 52.037 0.059 0.000 0.677 260 A CB 0.357 19.398 19.000 0.069 0.000 1.278 260 A HN 0.006 nan 8.150 nan 0.000 0.414 261 D N 0.051 120.472 120.400 0.034 0.000 2.103 261 D HA 0.173 4.814 4.640 0.001 0.000 0.199 261 D C 1.256 177.591 176.300 0.058 0.000 0.978 261 D CA 2.697 56.721 54.000 0.040 0.000 0.829 261 D CB 0.095 40.918 40.800 0.038 0.000 0.981 261 D HN 0.716 nan 8.370 nan 0.000 0.464 262 G N -1.226 107.607 108.800 0.055 0.000 3.434 262 G HA2 0.232 4.193 3.960 0.001 0.000 0.197 262 G HA3 0.232 4.193 3.960 0.001 0.000 0.197 262 G C -0.420 174.512 174.900 0.053 0.000 1.559 262 G CA -0.552 44.588 45.100 0.065 0.000 0.852 262 G HN 0.219 nan 8.290 nan 0.000 0.682 263 N N 0.223 118.945 118.700 0.037 0.000 2.482 263 N HA 0.357 5.098 4.740 0.001 0.000 0.260 263 N C 0.253 175.778 175.510 0.024 0.000 1.236 263 N CA 0.007 53.072 53.050 0.025 0.000 0.938 263 N CB 0.865 39.351 38.487 -0.001 0.000 1.128 263 N HN 0.264 nan 8.380 nan 0.000 0.448 264 M N 1.286 120.904 119.600 0.029 0.000 2.198 264 M HA 0.222 4.703 4.480 0.001 0.000 0.315 264 M C -2.044 174.258 176.300 0.005 0.000 1.134 264 M CA -1.384 53.934 55.300 0.030 0.000 1.171 264 M CB 0.122 32.743 32.600 0.034 0.000 1.413 264 M HN 0.266 nan 8.290 nan 0.000 0.467 265 P HA 0.082 nan 4.420 nan 0.000 0.268 265 P C -0.896 176.401 177.300 -0.006 0.000 1.204 265 P CA -0.492 62.611 63.100 0.004 0.000 0.768 265 P CB 0.133 31.841 31.700 0.013 0.000 0.842 266 V N 1.967 121.882 119.914 0.001 0.000 2.811 266 V HA 0.184 4.304 4.120 0.001 0.000 0.302 266 V C 1.649 177.752 176.094 0.014 0.000 1.063 266 V CA -0.178 62.121 62.300 -0.002 0.000 1.088 266 V CB 0.598 32.434 31.823 0.022 0.000 0.982 266 V HN 0.530 nan 8.190 nan 0.000 0.485 267 R N 2.091 122.568 120.500 -0.038 0.000 2.066 267 R HA 0.028 4.368 4.340 0.001 0.000 0.232 267 R C -0.104 176.326 176.300 0.217 0.000 1.131 267 R CA 1.116 57.191 56.100 -0.042 0.000 0.955 267 R CB 0.155 30.259 30.300 -0.327 0.000 0.851 267 R HN 0.747 nan 8.270 nan 0.000 0.432 268 W N 0.359 121.662 121.300 0.004 0.000 2.844 268 W HA 0.466 5.126 4.660 0.000 0.000 0.340 268 W C -0.886 175.632 176.519 -0.002 0.000 1.093 268 W CA -0.966 56.380 57.345 0.002 0.000 1.212 268 W CB 0.842 30.296 29.460 -0.010 0.000 1.422 268 W HN -0.088 nan 8.180 nan 0.000 0.515 269 L N 2.081 123.431 121.223 0.212 0.000 2.334 269 L HA 1.012 5.353 4.340 0.001 0.000 0.273 269 L C 0.558 177.463 176.870 0.060 0.000 1.013 269 L CA -0.743 54.163 54.840 0.111 0.000 0.816 269 L CB 1.732 43.836 42.059 0.075 0.000 1.278 269 L HN 0.526 nan 8.230 nan 0.000 0.431 270 G N 1.290 110.114 108.800 0.040 0.000 2.576 270 G HA2 0.562 4.522 3.960 0.001 0.000 0.290 270 G HA3 0.562 4.522 3.960 0.001 0.000 0.290 270 G C -3.177 171.724 174.900 0.002 0.000 1.442 270 G CA -0.662 44.444 45.100 0.010 0.000 0.792 270 G HN 0.296 nan 8.290 nan 0.000 0.491 271 P HA 0.259 nan 4.420 nan 0.000 0.274 271 P C -0.321 176.959 177.300 -0.033 0.000 1.231 271 P CA -0.357 62.733 63.100 -0.017 0.000 0.790 271 P CB 1.160 32.854 31.700 -0.009 0.000 0.951 272 K N 1.233 121.601 120.400 -0.053 0.000 2.436 272 K HA 0.319 4.640 4.320 0.001 0.000 0.275 272 K C 0.228 176.792 176.600 -0.060 0.000 0.999 272 K CA -0.413 55.823 56.287 -0.086 0.000 0.980 272 K CB 0.142 32.583 32.500 -0.097 0.000 0.919 272 K HN 0.564 nan 8.250 nan 0.000 0.484 273 A N 2.673 125.443 122.820 -0.084 0.000 2.466 273 A HA 0.224 4.545 4.320 0.001 0.000 0.238 273 A C 0.033 177.621 177.584 0.007 0.000 1.074 273 A CA 0.272 52.303 52.037 -0.009 0.000 0.774 273 A CB 0.096 19.120 19.000 0.040 0.000 1.015 273 A HN 0.856 nan 8.150 nan 0.000 0.498 274 T N -1.486 113.096 114.554 0.047 0.000 2.887 274 T HA 0.495 4.845 4.350 0.001 0.000 0.292 274 T C -0.539 174.229 174.700 0.113 0.000 1.087 274 T CA -0.549 61.593 62.100 0.070 0.000 1.009 274 T CB 0.691 69.594 68.868 0.059 0.000 1.203 274 T HN 0.687 nan 8.240 nan 0.000 0.518 275 Y N 2.144 122.454 120.300 0.018 0.000 2.632 275 Y HA 0.198 4.748 4.550 0.001 0.000 0.329 275 Y C 0.882 176.829 175.900 0.080 0.000 1.174 275 Y CA 0.759 58.862 58.100 0.005 0.000 1.469 275 Y CB -0.550 37.857 38.460 -0.089 0.000 1.242 275 Y HN 0.930 nan 8.280 nan 0.000 0.540 276 H N 2.175 120.867 119.070 -0.629 0.000 2.776 276 H HA -0.190 4.367 4.556 0.001 0.000 0.300 276 H C 1.465 176.691 175.328 -0.169 0.000 1.161 276 H CA 0.468 56.249 56.048 -0.444 0.000 1.147 276 H CB -1.409 28.051 29.762 -0.503 0.000 1.366 276 H HN 0.891 nan 8.280 nan 0.000 0.397 277 G N 0.598 109.408 108.800 0.016 0.000 2.448 277 G HA2 -0.313 3.647 3.960 0.001 0.000 0.219 277 G HA3 -0.313 3.647 3.960 0.001 0.000 0.219 277 G C 1.696 176.603 174.900 0.012 0.000 1.127 277 G CA 0.735 45.852 45.100 0.028 0.000 0.766 277 G HN 0.672 nan 8.290 nan 0.000 0.552 278 N N 0.672 119.367 118.700 -0.008 0.000 2.396 278 N HA -0.048 4.693 4.740 0.001 0.000 0.180 278 N C 1.702 177.190 175.510 -0.036 0.000 1.028 278 N CA 0.744 53.783 53.050 -0.018 0.000 0.893 278 N CB -0.092 38.378 38.487 -0.029 0.000 0.967 278 N HN 0.280 nan 8.380 nan 0.000 0.440 279 I N 1.065 121.602 120.570 -0.054 0.000 2.810 279 I HA 0.015 4.186 4.170 0.001 0.000 0.262 279 I C 0.823 176.932 176.117 -0.014 0.000 1.131 279 I CA 0.786 62.050 61.300 -0.060 0.000 1.453 279 I CB -0.609 37.315 38.000 -0.127 0.000 1.161 279 I HN -0.056 nan 8.210 nan 0.000 0.444 280 D N 0.765 121.172 120.400 0.012 0.000 2.360 280 D HA 0.116 4.757 4.640 0.001 0.000 0.210 280 D C 0.583 176.899 176.300 0.026 0.000 1.047 280 D CA 0.525 54.545 54.000 0.032 0.000 0.854 280 D CB 0.948 41.787 40.800 0.065 0.000 0.936 280 D HN 0.263 nan 8.370 nan 0.000 0.514 281 K N 1.119 121.531 120.400 0.019 0.000 2.385 281 K HA 0.410 4.731 4.320 0.001 0.000 0.248 281 K C -2.591 174.017 176.600 0.013 0.000 0.955 281 K CA -1.658 54.640 56.287 0.018 0.000 0.816 281 K CB 2.457 34.970 32.500 0.021 0.000 1.250 281 K HN -0.167 nan 8.250 nan 0.000 0.434 282 P HA 0.046 nan 4.420 nan 0.000 0.270 282 P C -0.701 176.608 177.300 0.015 0.000 1.223 282 P CA -0.334 62.772 63.100 0.010 0.000 0.785 282 P CB 0.344 32.049 31.700 0.008 0.000 0.923 283 A N 1.639 124.469 122.820 0.016 0.000 2.483 283 A HA 0.259 4.580 4.320 0.001 0.000 0.238 283 A C 0.124 177.727 177.584 0.033 0.000 1.070 283 A CA -0.159 51.895 52.037 0.027 0.000 0.770 283 A CB -0.239 18.777 19.000 0.027 0.000 1.008 283 A HN 0.364 nan 8.150 nan 0.000 0.497 284 V N 2.214 122.158 119.914 0.050 0.000 2.472 284 V HA 0.458 4.578 4.120 0.001 0.000 0.290 284 V C 0.400 176.545 176.094 0.085 0.000 1.037 284 V CA -0.220 62.108 62.300 0.046 0.000 0.908 284 V CB 1.728 33.571 31.823 0.032 0.000 0.985 284 V HN 0.939 nan 8.190 nan 0.000 0.454 285 T N 3.699 118.285 114.554 0.053 0.000 2.786 285 T HA 0.311 4.662 4.350 0.001 0.000 0.283 285 T C -0.072 174.623 174.700 -0.008 0.000 0.992 285 T CA -0.304 61.838 62.100 0.069 0.000 0.954 285 T CB 0.751 69.626 68.868 0.011 0.000 0.934 285 T HN 0.760 nan 8.240 nan 0.000 0.440 286 c N 3.560 122.130 118.600 -0.050 0.000 2.689 286 c HA 0.599 5.170 4.570 0.001 0.000 0.409 286 c C 1.419 175.348 174.090 -0.268 0.000 1.293 286 c CA -0.678 55.529 56.329 -0.203 0.000 2.136 286 c CB -0.485 41.796 42.510 -0.382 0.000 2.719 286 c HN 0.992 nan 8.230 nan 0.000 0.644 287 T N -0.240 114.199 114.554 -0.192 0.000 2.907 287 T HA 0.644 4.994 4.350 0.001 0.000 0.292 287 T C -3.145 171.503 174.700 -0.086 0.000 1.043 287 T CA -1.820 60.193 62.100 -0.145 0.000 1.003 287 T CB 1.706 70.540 68.868 -0.056 0.000 1.084 287 T HN 0.410 nan 8.240 nan 0.000 0.483 288 P HA 0.236 nan 4.420 nan 0.000 0.276 288 P C -0.557 176.807 177.300 0.106 0.000 1.230 288 P CA -0.419 62.741 63.100 0.100 0.000 0.776 288 P CB 0.219 31.969 31.700 0.083 0.000 0.888 289 N N 3.900 122.691 118.700 0.152 0.000 2.431 289 N HA 0.056 4.797 4.740 0.001 0.000 0.265 289 N C -1.381 174.173 175.510 0.074 0.000 1.184 289 N CA -1.519 51.593 53.050 0.103 0.000 0.943 289 N CB 0.499 39.051 38.487 0.108 0.000 1.080 289 N HN 0.199 nan 8.380 nan 0.000 0.477 290 P HA -0.178 nan 4.420 nan 0.000 0.219 290 P C 0.579 177.901 177.300 0.036 0.000 1.146 290 P CA 1.304 64.428 63.100 0.040 0.000 0.808 290 P CB 0.191 31.911 31.700 0.032 0.000 0.779 291 Q N -1.114 118.710 119.800 0.039 0.000 2.364 291 Q HA -0.057 4.284 4.340 0.001 0.000 0.207 291 Q C 0.504 176.520 176.000 0.027 0.000 0.970 291 Q CA 0.609 56.431 55.803 0.032 0.000 0.888 291 Q CB -0.124 28.634 28.738 0.035 0.000 0.951 291 Q HN 0.233 nan 8.270 nan 0.000 0.469 292 R N 2.700 123.220 120.500 0.033 0.000 2.220 292 R HA 0.205 4.546 4.340 0.001 0.000 0.340 292 R C -0.140 176.173 176.300 0.021 0.000 1.076 292 R CA 0.126 56.241 56.100 0.024 0.000 0.920 292 R CB -0.046 30.279 30.300 0.041 0.000 1.062 292 R HN 0.432 nan 8.270 nan 0.000 0.469 293 N N 0.157 118.859 118.700 0.004 0.000 3.243 293 N HA 0.126 4.867 4.740 0.001 0.000 0.280 293 N C -0.583 174.918 175.510 -0.015 0.000 1.545 293 N CA -0.720 52.331 53.050 0.002 0.000 0.854 293 N CB 0.633 39.125 38.487 0.008 0.000 1.612 293 N HN -0.050 nan 8.380 nan 0.000 0.577 294 D N 0.248 120.640 120.400 -0.014 0.000 2.350 294 D HA -0.086 4.555 4.640 0.001 0.000 0.216 294 D C 1.746 178.027 176.300 -0.032 0.000 0.968 294 D CA 1.231 55.216 54.000 -0.026 0.000 0.894 294 D CB -0.156 40.634 40.800 -0.017 0.000 0.909 294 D HN 0.573 nan 8.370 nan 0.000 0.520 295 S N -0.815 114.873 115.700 -0.020 0.000 2.461 295 S HA -0.011 4.460 4.470 0.001 0.000 0.228 295 S C 0.815 175.400 174.600 -0.025 0.000 1.005 295 S CA -0.066 58.127 58.200 -0.012 0.000 0.942 295 S CB 0.152 63.355 63.200 0.005 0.000 0.776 295 S HN -0.067 nan 8.310 nan 0.000 0.514 296 V N 4.188 124.070 119.914 -0.053 0.000 2.409 296 V HA 0.481 4.601 4.120 0.001 0.000 0.291 296 V C -2.432 173.547 176.094 -0.192 0.000 1.020 296 V CA -2.377 59.862 62.300 -0.101 0.000 0.848 296 V CB 1.354 33.146 31.823 -0.052 0.000 0.990 296 V HN 0.221 nan 8.190 nan 0.000 0.430 297 P HA 0.164 nan 4.420 nan 0.000 0.269 297 P C 0.101 177.232 177.300 -0.283 0.000 1.209 297 P CA 0.141 63.022 63.100 -0.365 0.000 0.776 297 P CB 0.638 31.976 31.700 -0.604 0.000 0.876 298 T N -0.259 114.179 114.554 -0.193 0.000 2.816 298 T HA 0.122 4.473 4.350 0.001 0.000 0.282 298 T C 1.313 175.921 174.700 -0.153 0.000 0.993 298 T CA -0.732 61.280 62.100 -0.147 0.000 0.994 298 T CB 0.378 69.182 68.868 -0.108 0.000 1.025 298 T HN 0.160 nan 8.240 nan 0.000 0.529 299 L N 1.493 122.640 121.223 -0.126 0.000 2.043 299 L HA -0.006 4.335 4.340 0.001 0.000 0.212 299 L C 2.749 179.553 176.870 -0.111 0.000 1.075 299 L CA 2.501 57.273 54.840 -0.112 0.000 0.752 299 L CB -1.439 40.558 42.059 -0.103 0.000 0.891 299 L HN 0.949 nan 8.230 nan 0.000 0.432 300 A N -1.554 121.202 122.820 -0.106 0.000 1.930 300 A HA -0.231 4.090 4.320 0.001 0.000 0.217 300 A C 2.194 179.720 177.584 -0.097 0.000 1.175 300 A CA 1.654 53.634 52.037 -0.094 0.000 0.627 300 A CB -0.490 18.461 19.000 -0.080 0.000 0.815 300 A HN 0.633 nan 8.150 nan 0.000 0.443 301 Q N -0.968 118.766 119.800 -0.110 0.000 2.119 301 Q HA -0.058 4.283 4.340 0.001 0.000 0.201 301 Q C 2.186 178.107 176.000 -0.132 0.000 0.972 301 Q CA 1.545 57.278 55.803 -0.117 0.000 0.847 301 Q CB -0.238 28.422 28.738 -0.131 0.000 0.903 301 Q HN 0.694 nan 8.270 nan 0.000 0.433 302 M N -0.380 119.130 119.600 -0.151 0.000 2.175 302 M HA -0.141 4.339 4.480 0.001 0.000 0.264 302 M C 2.091 178.325 176.300 -0.111 0.000 1.063 302 M CA 1.289 56.509 55.300 -0.133 0.000 1.119 302 M CB -0.304 32.220 32.600 -0.125 0.000 1.377 302 M HN 0.184 nan 8.290 nan 0.000 0.415 303 T N 0.125 114.611 114.554 -0.112 0.000 2.708 303 T HA -0.163 4.188 4.350 0.001 0.000 0.266 303 T C 1.398 176.012 174.700 -0.144 0.000 1.037 303 T CA 1.556 63.584 62.100 -0.119 0.000 1.146 303 T CB -0.370 68.437 68.868 -0.101 0.000 0.865 303 T HN 0.298 nan 8.240 nan 0.000 0.435 304 D N 0.506 120.832 120.400 -0.122 0.000 2.117 304 D HA -0.066 4.575 4.640 0.001 0.000 0.197 304 D C 2.216 178.428 176.300 -0.146 0.000 0.987 304 D CA 1.068 54.994 54.000 -0.123 0.000 0.829 304 D CB -0.187 40.563 40.800 -0.083 0.000 0.961 304 D HN 0.152 nan 8.370 nan 0.000 0.460 305 K N 0.721 121.044 120.400 -0.128 0.000 2.057 305 K HA -0.010 4.310 4.320 0.001 0.000 0.207 305 K C 1.810 178.312 176.600 -0.163 0.000 1.049 305 K CA 1.480 57.695 56.287 -0.121 0.000 0.931 305 K CB -0.612 31.835 32.500 -0.088 0.000 0.714 305 K HN 0.031 nan 8.250 nan 0.000 0.440 306 A N 0.747 123.458 122.820 -0.181 0.000 1.883 306 A HA -0.143 4.178 4.320 0.001 0.000 0.217 306 A C 2.289 179.623 177.584 -0.417 0.000 1.186 306 A CA 1.893 53.784 52.037 -0.243 0.000 0.624 306 A CB -0.774 18.102 19.000 -0.208 0.000 0.822 306 A HN 0.348 nan 8.150 nan 0.000 0.444 307 I N -0.469 119.828 120.570 -0.454 0.000 2.163 307 I HA -0.307 3.864 4.170 0.001 0.000 0.243 307 I C 2.608 178.375 176.117 -0.583 0.000 1.085 307 I CA 1.909 62.788 61.300 -0.702 0.000 1.347 307 I CB -0.411 37.199 38.000 -0.650 0.000 1.044 307 I HN 0.601 nan 8.210 nan 0.000 0.408 308 E N 1.512 121.507 120.200 -0.341 0.000 2.049 308 E HA -0.259 4.091 4.350 0.001 0.000 0.198 308 E C 2.308 178.788 176.600 -0.200 0.000 1.007 308 E CA 1.678 57.954 56.400 -0.208 0.000 0.809 308 E CB -0.132 29.490 29.700 -0.130 0.000 0.749 308 E HN 0.480 nan 8.360 nan 0.000 0.450 309 L N 0.322 121.414 121.223 -0.219 0.000 2.109 309 L HA -0.118 4.222 4.340 0.001 0.000 0.207 309 L C 2.602 179.343 176.870 -0.216 0.000 1.086 309 L CA 0.593 55.328 54.840 -0.174 0.000 0.760 309 L CB -0.230 41.744 42.059 -0.141 0.000 0.910 309 L HN 0.214 nan 8.230 nan 0.000 0.437 310 L N -0.569 120.419 121.223 -0.392 0.000 2.240 310 L HA -0.080 4.261 4.340 0.001 0.000 0.211 310 L C 2.643 179.315 176.870 -0.331 0.000 1.106 310 L CA 1.014 55.576 54.840 -0.465 0.000 0.793 310 L CB -0.475 41.036 42.059 -0.912 0.000 0.927 310 L HN 0.325 nan 8.230 nan 0.000 0.446 311 S N -0.887 114.607 115.700 -0.342 0.000 2.555 311 S HA -0.082 4.388 4.470 0.001 0.000 0.230 311 S C 1.721 176.386 174.600 0.108 0.000 0.978 311 S CA 0.340 58.581 58.200 0.068 0.000 0.934 311 S CB -0.229 63.040 63.200 0.115 0.000 0.766 311 S HN 0.357 nan 8.310 nan 0.000 0.533 312 K N 1.540 121.952 120.400 0.019 0.000 2.362 312 K HA 0.063 4.383 4.320 0.001 0.000 0.200 312 K C 0.676 177.313 176.600 0.062 0.000 1.046 312 K CA 0.222 56.531 56.287 0.037 0.000 0.952 312 K CB -0.193 32.309 32.500 0.002 0.000 0.753 312 K HN 0.379 nan 8.250 nan 0.000 0.466 313 N N 2.011 120.763 118.700 0.085 0.000 2.431 313 N HA -0.069 4.671 4.740 0.001 0.000 0.265 313 N C 0.422 176.004 175.510 0.120 0.000 1.184 313 N CA 0.393 53.503 53.050 0.100 0.000 0.943 313 N CB 1.020 39.580 38.487 0.122 0.000 1.080 313 N HN 0.028 nan 8.380 nan 0.000 0.477 314 E N 3.207 123.458 120.200 0.084 0.000 2.268 314 E HA -0.143 4.208 4.350 0.001 0.000 0.195 314 E C 1.151 177.794 176.600 0.073 0.000 0.995 314 E CA 0.808 57.254 56.400 0.076 0.000 0.836 314 E CB 0.243 29.975 29.700 0.054 0.000 0.763 314 E HN 0.649 nan 8.360 nan 0.000 0.491 315 K N -0.407 120.037 120.400 0.073 0.000 2.076 315 K HA 0.031 4.352 4.320 0.001 0.000 0.204 315 K C 0.731 177.372 176.600 0.069 0.000 1.051 315 K CA 1.020 57.344 56.287 0.061 0.000 0.949 315 K CB 0.364 32.896 32.500 0.054 0.000 0.726 315 K HN 0.157 nan 8.250 nan 0.000 0.443 316 G N -0.789 108.077 108.800 0.110 0.000 2.369 316 G HA2 0.209 4.170 3.960 0.001 0.000 0.295 316 G HA3 0.209 4.170 3.960 0.001 0.000 0.295 316 G C -1.576 173.449 174.900 0.207 0.000 1.298 316 G CA -0.541 44.623 45.100 0.107 0.000 0.940 316 G HN 0.245 nan 8.290 nan 0.000 0.536 317 F N -1.876 118.128 119.950 0.090 0.000 2.645 317 F HA 0.865 5.393 4.527 0.001 0.000 0.310 317 F C -1.462 174.419 175.800 0.136 0.000 1.102 317 F CA -1.841 56.213 58.000 0.091 0.000 0.952 317 F CB 1.842 40.861 39.000 0.031 0.000 1.326 317 F HN 0.761 nan 8.300 nan 0.000 0.456 318 F N 3.960 124.073 119.950 0.271 0.000 2.482 318 F HA 0.806 5.333 4.527 0.001 0.000 0.331 318 F C -1.986 173.998 175.800 0.306 0.000 1.115 318 F CA -1.272 56.837 58.000 0.181 0.000 0.955 318 F CB 1.775 40.832 39.000 0.095 0.000 1.136 318 F HN 0.698 nan 8.300 nan 0.000 0.452 319 L N 6.087 126.940 121.223 -0.616 0.000 2.409 319 L HA 0.478 4.818 4.340 0.001 0.000 0.272 319 L C -1.350 175.072 176.870 -0.746 0.000 0.980 319 L CA -0.276 54.285 54.840 -0.466 0.000 0.826 319 L CB 1.902 43.924 42.059 -0.061 0.000 1.268 319 L HN 0.765 nan 8.230 nan 0.000 0.407 320 Q N 3.488 123.006 119.800 -0.469 0.000 2.293 320 Q HA 0.737 5.077 4.340 0.001 0.000 0.261 320 Q C -1.826 174.125 176.000 -0.082 0.000 0.960 320 Q CA -0.715 54.972 55.803 -0.193 0.000 0.882 320 Q CB 1.904 30.706 28.738 0.107 0.000 1.275 320 Q HN 0.624 nan 8.270 nan 0.000 0.445 321 V N 4.008 123.875 119.914 -0.078 0.000 2.483 321 V HA 0.345 4.466 4.120 0.001 0.000 0.297 321 V C -0.771 175.298 176.094 -0.042 0.000 1.027 321 V CA -0.680 61.584 62.300 -0.059 0.000 0.855 321 V CB 1.682 33.455 31.823 -0.084 0.000 0.995 321 V HN 0.804 nan 8.190 nan 0.000 0.424 322 E N 3.342 123.534 120.200 -0.013 0.000 2.145 322 E HA 0.546 4.897 4.350 0.001 0.000 0.270 322 E C 0.104 176.691 176.600 -0.020 0.000 0.906 322 E CA -0.610 55.789 56.400 -0.002 0.000 0.761 322 E CB 1.829 31.559 29.700 0.050 0.000 1.116 322 E HN 0.834 nan 8.360 nan 0.000 0.408 323 G N 3.412 112.188 108.800 -0.041 0.000 2.639 323 G HA2 0.452 4.413 3.960 0.001 0.000 0.312 323 G HA3 0.452 4.413 3.960 0.001 0.000 0.312 323 G C -0.042 174.847 174.900 -0.018 0.000 0.911 323 G CA -0.112 44.957 45.100 -0.051 0.000 1.410 323 G HN 0.539 nan 8.290 nan 0.000 0.469 324 A N 2.435 125.256 122.820 0.002 0.000 2.304 324 A HA 0.749 5.070 4.320 0.001 0.000 0.271 324 A C 0.625 178.238 177.584 0.048 0.000 1.091 324 A CA -0.305 51.753 52.037 0.036 0.000 0.812 324 A CB 1.151 20.175 19.000 0.040 0.000 1.056 324 A HN 0.754 nan 8.150 nan 0.000 0.489 325 S N -0.019 115.740 115.700 0.098 0.000 2.472 325 S HA 0.604 5.075 4.470 0.001 0.000 0.303 325 S C -0.589 174.074 174.600 0.105 0.000 1.099 325 S CA -0.552 57.730 58.200 0.137 0.000 1.077 325 S CB 0.144 63.524 63.200 0.299 0.000 1.031 325 S HN 0.450 nan 8.310 nan 0.000 0.487 326 I N 4.661 125.258 120.570 0.045 0.000 2.307 326 I HA 0.331 4.501 4.170 0.001 0.000 0.287 326 I C -0.419 175.714 176.117 0.026 0.000 1.054 326 I CA -0.294 60.994 61.300 -0.019 0.000 1.218 326 I CB 0.791 38.689 38.000 -0.169 0.000 1.398 326 I HN 0.647 nan 8.210 nan 0.000 0.475 327 D N 3.782 124.225 120.400 0.073 0.000 2.651 327 D HA 0.180 4.821 4.640 0.001 0.000 0.280 327 D C -0.128 176.201 176.300 0.048 0.000 1.496 327 D CA -0.377 53.648 54.000 0.042 0.000 0.792 327 D CB 0.299 41.118 40.800 0.031 0.000 1.144 327 D HN 0.252 nan 8.370 nan 0.000 0.470 328 K N 0.153 120.613 120.400 0.098 0.000 2.395 328 K HA 0.488 4.808 4.320 0.001 0.000 0.247 328 K C -0.091 176.570 176.600 0.102 0.000 0.973 328 K CA -0.611 55.727 56.287 0.086 0.000 0.828 328 K CB 2.020 34.577 32.500 0.095 0.000 1.272 328 K HN -0.219 nan 8.250 nan 0.000 0.439 329 Q N 0.070 119.898 119.800 0.046 0.000 1.659 329 Q HA -0.288 4.053 4.340 0.001 0.000 0.347 329 Q C 0.487 176.461 176.000 -0.043 0.000 0.831 329 Q CA 2.023 57.836 55.803 0.017 0.000 0.873 329 Q CB -1.224 27.541 28.738 0.045 0.000 3.305 329 Q HN 0.804 nan 8.270 nan 0.000 0.659 330 D N -0.700 119.635 120.400 -0.108 0.000 2.265 330 D HA -0.081 4.559 4.640 0.001 0.000 0.208 330 D C 1.375 177.469 176.300 -0.343 0.000 0.977 330 D CA 1.721 55.565 54.000 -0.260 0.000 0.871 330 D CB -0.194 40.380 40.800 -0.376 0.000 0.925 330 D HN 0.474 nan 8.370 nan 0.000 0.485 331 H N -0.668 118.377 119.070 -0.042 0.000 2.575 331 H HA 0.443 5.000 4.556 0.001 0.000 0.267 331 H C 0.753 176.020 175.328 -0.101 0.000 0.966 331 H CA 0.178 56.194 56.048 -0.054 0.000 1.165 331 H CB 0.331 30.080 29.762 -0.023 0.000 1.433 331 H HN 0.001 nan 8.280 nan 0.000 0.544 332 A N 1.036 123.834 122.820 -0.037 0.000 2.386 332 A HA 0.478 4.799 4.320 0.001 0.000 0.246 332 A C 1.168 178.564 177.584 -0.313 0.000 1.089 332 A CA 0.087 52.037 52.037 -0.146 0.000 0.790 332 A CB -0.525 18.408 19.000 -0.112 0.000 1.042 332 A HN 0.661 nan 8.150 nan 0.000 0.497 333 A N 0.837 123.298 122.820 -0.599 0.000 2.687 333 A HA -0.153 4.168 4.320 0.001 0.000 0.299 333 A C 0.275 177.398 177.584 -0.768 0.000 1.497 333 A CA 0.947 52.221 52.037 -1.270 0.000 0.751 333 A CB -2.162 16.306 19.000 -0.888 0.000 1.048 333 A HN 0.972 nan 8.150 nan 0.000 0.464 334 N N -0.369 118.062 118.700 -0.448 0.000 2.706 334 N HA 0.392 5.132 4.740 0.001 0.000 0.240 334 N C -1.870 173.612 175.510 -0.047 0.000 1.039 334 N CA -1.682 51.263 53.050 -0.175 0.000 0.888 334 N CB 1.210 39.646 38.487 -0.084 0.000 1.128 334 N HN 0.073 nan 8.380 nan 0.000 0.512 335 P HA -0.090 nan 4.420 nan 0.000 0.215 335 P C 1.337 178.653 177.300 0.027 0.000 1.157 335 P CA 1.023 64.184 63.100 0.101 0.000 0.874 335 P CB 0.398 32.159 31.700 0.102 0.000 0.790 336 c N -0.969 117.635 118.600 0.006 0.000 2.413 336 c HA -0.079 4.492 4.570 0.001 0.000 0.276 336 c C 2.967 177.143 174.090 0.144 0.000 1.236 336 c CA 1.639 58.002 56.329 0.058 0.000 1.735 336 c CB -2.030 40.506 42.510 0.044 0.000 2.031 336 c HN 0.311 nan 8.230 nan 0.000 0.474 337 G N -0.708 108.143 108.800 0.084 0.000 2.446 337 G HA2 -0.319 3.642 3.960 0.001 0.000 0.217 337 G HA3 -0.319 3.642 3.960 0.001 0.000 0.217 337 G C 1.581 176.493 174.900 0.019 0.000 1.168 337 G CA 1.094 46.229 45.100 0.059 0.000 0.771 337 G HN 0.703 nan 8.290 nan 0.000 0.551 338 Q N -0.178 119.637 119.800 0.024 0.000 2.119 338 Q HA 0.005 4.346 4.340 0.001 0.000 0.201 338 Q C 2.530 178.546 176.000 0.027 0.000 0.972 338 Q CA 0.899 56.727 55.803 0.041 0.000 0.847 338 Q CB -0.182 28.580 28.738 0.040 0.000 0.903 338 Q HN 0.559 nan 8.270 nan 0.000 0.433 339 I N 0.415 121.001 120.570 0.026 0.000 2.233 339 I HA -0.131 4.040 4.170 0.001 0.000 0.243 339 I C 2.381 178.381 176.117 -0.194 0.000 1.093 339 I CA 1.001 62.312 61.300 0.018 0.000 1.380 339 I CB -0.573 37.486 38.000 0.099 0.000 1.067 339 I HN 0.354 nan 8.210 nan 0.000 0.413 340 G N 0.426 109.022 108.800 -0.340 0.000 2.442 340 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 340 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 340 G C 1.497 176.072 174.900 -0.543 0.000 1.141 340 G CA 0.725 45.281 45.100 -0.908 0.000 0.763 340 G HN 0.403 nan 8.290 nan 0.000 0.554 341 E N -0.279 119.759 120.200 -0.270 0.000 2.118 341 E HA -0.098 4.252 4.350 0.001 0.000 0.195 341 E C 2.729 179.213 176.600 -0.194 0.000 0.992 341 E CA 1.511 57.806 56.400 -0.175 0.000 0.804 341 E CB -0.108 29.555 29.700 -0.061 0.000 0.741 341 E HN 0.375 nan 8.360 nan 0.000 0.458 342 T N 0.257 114.692 114.554 -0.199 0.000 2.812 342 T HA -0.079 4.271 4.350 0.001 0.000 0.264 342 T C 2.070 176.550 174.700 -0.365 0.000 1.042 342 T CA 0.736 62.690 62.100 -0.243 0.000 1.140 342 T CB -0.104 68.663 68.868 -0.169 0.000 0.870 342 T HN -0.027 nan 8.240 nan 0.000 0.445 343 V N 2.121 121.826 119.914 -0.349 0.000 2.332 343 V HA -0.201 3.919 4.120 0.001 0.000 0.248 343 V C 2.382 178.303 176.094 -0.289 0.000 1.055 343 V CA 1.786 63.896 62.300 -0.317 0.000 1.038 343 V CB -0.621 30.963 31.823 -0.398 0.000 0.651 343 V HN 0.386 nan 8.190 nan 0.000 0.450 344 D N -0.265 119.954 120.400 -0.302 0.000 2.104 344 D HA -0.177 4.463 4.640 0.001 0.000 0.194 344 D C 1.932 178.115 176.300 -0.195 0.000 0.994 344 D CA 1.328 55.194 54.000 -0.223 0.000 0.830 344 D CB -0.349 40.330 40.800 -0.202 0.000 0.959 344 D HN 0.339 nan 8.370 nan 0.000 0.452 345 L N 0.734 121.828 121.223 -0.215 0.000 2.046 345 L HA -0.160 4.181 4.340 0.001 0.000 0.208 345 L C 1.724 178.457 176.870 -0.229 0.000 1.077 345 L CA 1.770 56.489 54.840 -0.202 0.000 0.747 345 L CB -0.547 41.391 42.059 -0.202 0.000 0.896 345 L HN -0.072 nan 8.230 nan 0.000 0.432 346 D N -0.662 119.548 120.400 -0.316 0.000 2.133 346 D HA -0.259 4.382 4.640 0.001 0.000 0.195 346 D C 1.965 178.159 176.300 -0.177 0.000 0.997 346 D CA 1.818 55.627 54.000 -0.318 0.000 0.840 346 D CB -0.001 40.533 40.800 -0.442 0.000 0.947 346 D HN 0.545 nan 8.370 nan 0.000 0.452 347 E N -0.200 119.914 120.200 -0.143 0.000 2.077 347 E HA -0.156 4.194 4.350 0.001 0.000 0.193 347 E C 2.200 178.746 176.600 -0.090 0.000 0.989 347 E CA 0.973 57.317 56.400 -0.092 0.000 0.800 347 E CB -0.213 29.439 29.700 -0.080 0.000 0.746 347 E HN 0.395 nan 8.360 nan 0.000 0.452 348 A N 1.040 123.795 122.820 -0.108 0.000 1.933 348 A HA -0.138 4.182 4.320 0.001 0.000 0.218 348 A C 2.516 180.048 177.584 -0.087 0.000 1.175 348 A CA 1.113 53.092 52.037 -0.096 0.000 0.628 348 A CB -0.636 18.301 19.000 -0.105 0.000 0.814 348 A HN 0.112 nan 8.150 nan 0.000 0.444 349 V N 0.051 119.901 119.914 -0.107 0.000 2.343 349 V HA -0.342 3.779 4.120 0.001 0.000 0.247 349 V C 2.634 178.682 176.094 -0.076 0.000 1.051 349 V CA 2.278 64.520 62.300 -0.098 0.000 1.036 349 V CB -0.984 30.761 31.823 -0.131 0.000 0.654 349 V HN 0.640 nan 8.190 nan 0.000 0.451 350 Q N -0.535 119.219 119.800 -0.077 0.000 2.096 350 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 350 Q C 2.572 178.554 176.000 -0.029 0.000 0.982 350 Q CA 1.356 57.126 55.803 -0.055 0.000 0.850 350 Q CB -0.240 28.472 28.738 -0.043 0.000 0.901 350 Q HN 0.503 nan 8.270 nan 0.000 0.422 351 R N 0.288 120.772 120.500 -0.026 0.000 2.081 351 R HA -0.089 4.252 4.340 0.001 0.000 0.235 351 R C 2.147 178.473 176.300 0.044 0.000 1.131 351 R CA 1.358 57.458 56.100 -0.001 0.000 0.960 351 R CB -0.976 29.307 30.300 -0.028 0.000 0.856 351 R HN 0.285 nan 8.270 nan 0.000 0.436 352 A N 1.166 124.003 122.820 0.027 0.000 1.902 352 A HA -0.091 4.230 4.320 0.001 0.000 0.217 352 A C 2.415 180.073 177.584 0.123 0.000 1.181 352 A CA 1.140 53.230 52.037 0.088 0.000 0.623 352 A CB -0.540 18.480 19.000 0.035 0.000 0.818 352 A HN 0.193 nan 8.150 nan 0.000 0.443 353 L N -0.985 120.246 121.223 0.013 0.000 2.109 353 L HA -0.150 4.190 4.340 0.001 0.000 0.207 353 L C 2.556 179.381 176.870 -0.076 0.000 1.086 353 L CA 1.305 56.090 54.840 -0.091 0.000 0.760 353 L CB -0.536 41.411 42.059 -0.187 0.000 0.910 353 L HN 0.459 nan 8.230 nan 0.000 0.437 354 E N -0.112 120.083 120.200 -0.007 0.000 2.058 354 E HA -0.275 4.075 4.350 0.001 0.000 0.194 354 E C 1.970 178.611 176.600 0.068 0.000 0.997 354 E CA 1.690 58.099 56.400 0.015 0.000 0.801 354 E CB -0.224 29.497 29.700 0.034 0.000 0.746 354 E HN 0.379 nan 8.360 nan 0.000 0.450 355 F N 1.390 121.343 119.950 0.005 0.000 2.069 355 F HA -0.235 4.293 4.527 0.001 0.000 0.298 355 F C 2.252 178.091 175.800 0.065 0.000 1.113 355 F CA 1.650 59.675 58.000 0.043 0.000 1.214 355 F CB -0.295 38.748 39.000 0.071 0.000 0.978 355 F HN -0.023 nan 8.300 nan 0.000 0.474 356 A N 0.677 123.498 122.820 0.001 0.000 1.940 356 A HA -0.268 4.053 4.320 0.001 0.000 0.219 356 A C 2.078 179.674 177.584 0.019 0.000 1.176 356 A CA 2.139 54.161 52.037 -0.025 0.000 0.631 356 A CB -0.876 18.276 19.000 0.253 0.000 0.814 356 A HN 0.582 nan 8.150 nan 0.000 0.446 357 K N 0.219 120.616 120.400 -0.004 0.000 2.097 357 K HA -0.090 4.230 4.320 0.001 0.000 0.205 357 K C 1.739 178.322 176.600 -0.029 0.000 1.050 357 K CA 2.043 58.348 56.287 0.029 0.000 0.938 357 K CB -0.247 32.205 32.500 -0.081 0.000 0.718 357 K HN 0.406 nan 8.250 nan 0.000 0.442 358 K N 0.228 120.562 120.400 -0.110 0.000 2.062 358 K HA -0.055 4.265 4.320 0.001 0.000 0.205 358 K C 2.225 178.719 176.600 -0.178 0.000 1.051 358 K CA 1.190 57.405 56.287 -0.121 0.000 0.941 358 K CB -0.044 32.392 32.500 -0.107 0.000 0.719 358 K HN 0.230 nan 8.250 nan 0.000 0.440 359 E N 0.079 120.068 120.200 -0.351 0.000 2.107 359 E HA -0.127 4.224 4.350 0.001 0.000 0.191 359 E C 1.278 177.762 176.600 -0.193 0.000 0.982 359 E CA 1.254 57.434 56.400 -0.368 0.000 0.809 359 E CB 0.231 29.453 29.700 -0.798 0.000 0.756 359 E HN 0.436 nan 8.360 nan 0.000 0.459 360 G N 0.955 109.667 108.800 -0.147 0.000 2.234 360 G HA2 -0.258 3.702 3.960 0.001 0.000 0.260 360 G HA3 -0.258 3.702 3.960 0.001 0.000 0.260 360 G C 0.703 175.548 174.900 -0.092 0.000 0.987 360 G CA 0.550 45.600 45.100 -0.083 0.000 0.625 360 G HN 0.336 nan 8.290 nan 0.000 0.532 361 N N 0.592 119.233 118.700 -0.099 0.000 2.365 361 N HA 0.183 4.924 4.740 0.001 0.000 0.257 361 N C -0.510 174.955 175.510 -0.075 0.000 1.287 361 N CA 0.340 53.343 53.050 -0.079 0.000 0.882 361 N CB 1.133 39.586 38.487 -0.056 0.000 1.250 361 N HN 0.302 nan 8.380 nan 0.000 0.507 362 T N 1.471 115.982 114.554 -0.072 0.000 2.792 362 T HA 0.332 4.682 4.350 0.001 0.000 0.280 362 T C -0.410 174.285 174.700 -0.008 0.000 0.990 362 T CA -0.458 61.623 62.100 -0.032 0.000 0.960 362 T CB 1.987 70.884 68.868 0.047 0.000 0.939 362 T HN 0.001 nan 8.240 nan 0.000 0.439 363 L N 5.480 126.695 121.223 -0.013 0.000 2.264 363 L HA 0.662 5.002 4.340 0.001 0.000 0.289 363 L C -0.919 175.978 176.870 0.045 0.000 1.044 363 L CA -0.264 54.578 54.840 0.003 0.000 0.807 363 L CB 0.674 42.739 42.059 0.009 0.000 1.192 363 L HN 0.416 nan 8.230 nan 0.000 0.425 364 V N 6.984 126.958 119.914 0.100 0.000 2.417 364 V HA 0.526 4.647 4.120 0.001 0.000 0.291 364 V C 0.026 176.148 176.094 0.048 0.000 1.024 364 V CA -0.391 61.963 62.300 0.090 0.000 0.861 364 V CB 1.532 33.443 31.823 0.147 0.000 0.985 364 V HN 0.654 nan 8.190 nan 0.000 0.436 365 I N 4.616 125.179 120.570 -0.011 0.000 2.498 365 I HA 0.603 4.773 4.170 0.001 0.000 0.290 365 I C -0.925 175.131 176.117 -0.102 0.000 1.032 365 I CA -0.824 60.446 61.300 -0.050 0.000 1.073 365 I CB 2.378 40.341 38.000 -0.062 0.000 1.251 365 I HN 0.267 nan 8.210 nan 0.000 0.426 366 V N 4.637 124.479 119.914 -0.119 0.000 2.525 366 V HA 0.700 4.821 4.120 0.001 0.000 0.299 366 V C -0.222 175.758 176.094 -0.189 0.000 1.034 366 V CA -0.217 61.995 62.300 -0.146 0.000 0.863 366 V CB 1.805 33.558 31.823 -0.116 0.000 0.999 366 V HN 0.898 nan 8.190 nan 0.000 0.423 367 T N 2.918 117.338 114.554 -0.224 0.000 2.637 367 T HA 0.842 5.192 4.350 0.001 0.000 0.303 367 T C -1.472 173.122 174.700 -0.176 0.000 1.288 367 T CA 0.356 62.305 62.100 -0.251 0.000 1.040 367 T CB 1.875 70.476 68.868 -0.445 0.000 1.644 367 T HN 1.083 nan 8.240 nan 0.000 0.480 368 A N 0.529 123.293 122.820 -0.093 0.000 2.423 368 A HA 0.670 4.990 4.320 0.001 0.000 0.304 368 A C 0.532 178.188 177.584 0.120 0.000 1.104 368 A CA -0.051 51.985 52.037 -0.001 0.000 0.757 368 A CB 1.268 20.284 19.000 0.025 0.000 1.313 368 A HN 0.877 nan 8.150 nan 0.000 0.423 369 D N -0.118 120.372 120.400 0.151 0.000 2.194 369 D HA 0.022 4.663 4.640 0.001 0.000 0.204 369 D C 0.553 176.849 176.300 -0.006 0.000 0.964 369 D CA 1.911 56.050 54.000 0.232 0.000 0.846 369 D CB -0.402 40.548 40.800 0.250 0.000 0.962 369 D HN 0.886 nan 8.370 nan 0.000 0.490 370 H N -3.721 115.219 119.070 -0.217 0.000 2.987 370 H HA 0.653 5.210 4.556 0.001 0.000 0.316 370 H C -1.659 173.630 175.328 -0.065 0.000 1.380 370 H CA -1.313 54.474 56.048 -0.435 0.000 1.160 370 H CB 0.914 30.431 29.762 -0.408 0.000 1.865 370 H HN 0.060 nan 8.280 nan 0.000 0.521 371 A N 1.664 124.512 122.820 0.046 0.000 2.310 371 A HA 0.303 4.623 4.320 0.001 0.000 0.299 371 A C -0.376 177.223 177.584 0.025 0.000 1.147 371 A CA -0.605 51.468 52.037 0.059 0.000 0.818 371 A CB 0.237 19.314 19.000 0.128 0.000 1.096 371 A HN 0.651 nan 8.150 nan 0.000 0.495 372 H N 1.033 120.072 119.070 -0.052 0.000 2.852 372 H HA 0.206 4.762 4.556 0.001 0.000 0.362 372 H C 1.379 176.642 175.328 -0.108 0.000 1.122 372 H CA 0.681 56.590 56.048 -0.233 0.000 1.419 372 H CB 1.159 30.831 29.762 -0.149 0.000 1.401 372 H HN 0.721 nan 8.280 nan 0.000 0.609 373 A N 2.460 125.306 122.820 0.044 0.000 2.235 373 A HA -0.012 4.308 4.320 0.001 0.000 0.208 373 A C 1.038 178.571 177.584 -0.086 0.000 1.172 373 A CA 0.420 52.469 52.037 0.021 0.000 0.786 373 A CB -0.529 18.502 19.000 0.052 0.000 0.804 373 A HN 0.641 nan 8.150 nan 0.000 0.479 374 S N 0.048 115.640 115.700 -0.179 0.000 2.558 374 S HA 0.266 4.737 4.470 0.001 0.000 0.288 374 S C -0.232 174.205 174.600 -0.272 0.000 1.318 374 S CA -0.096 57.796 58.200 -0.512 0.000 1.056 374 S CB 0.415 63.324 63.200 -0.486 0.000 0.853 374 S HN 0.527 nan 8.310 nan 0.000 0.505 375 Q N 1.492 121.113 119.800 -0.299 0.000 2.375 375 Q HA 0.513 4.854 4.340 0.001 0.000 0.271 375 Q C -0.931 174.997 176.000 -0.121 0.000 1.074 375 Q CA -0.662 55.054 55.803 -0.144 0.000 0.808 375 Q CB 2.202 30.882 28.738 -0.096 0.000 1.327 375 Q HN 0.741 nan 8.270 nan 0.000 0.441 376 I N 2.867 123.403 120.570 -0.058 0.000 2.312 376 I HA 0.228 4.399 4.170 0.001 0.000 0.291 376 I C 0.093 176.196 176.117 -0.024 0.000 1.031 376 I CA -0.542 60.740 61.300 -0.030 0.000 1.293 376 I CB 0.583 38.583 38.000 -0.000 0.000 1.403 376 I HN 0.310 nan 8.210 nan 0.000 0.484 377 V N 3.293 123.193 119.914 -0.024 0.000 3.113 377 V HA 0.862 4.983 4.120 0.001 0.000 0.316 377 V C 0.363 176.448 176.094 -0.015 0.000 1.125 377 V CA -1.072 61.216 62.300 -0.020 0.000 1.026 377 V CB 1.539 33.346 31.823 -0.027 0.000 1.080 377 V HN 0.727 nan 8.190 nan 0.000 0.444 378 A N 1.542 124.352 122.820 -0.016 0.000 2.507 378 A HA 0.489 4.810 4.320 0.001 0.000 0.235 378 A C -1.301 176.269 177.584 -0.022 0.000 1.070 378 A CA -0.404 51.623 52.037 -0.017 0.000 0.768 378 A CB -0.549 18.440 19.000 -0.018 0.000 1.011 378 A HN 0.856 nan 8.150 nan 0.000 0.502 379 P HA -0.128 nan 4.420 nan 0.000 0.219 379 P C 0.421 177.699 177.300 -0.038 0.000 1.146 379 P CA 1.639 64.726 63.100 -0.022 0.000 0.808 379 P CB 0.059 31.750 31.700 -0.016 0.000 0.779 380 D N -2.813 117.560 120.400 -0.045 0.000 2.342 380 D HA -0.001 4.640 4.640 0.001 0.000 0.221 380 D C -0.096 176.148 176.300 -0.092 0.000 1.101 380 D CA 0.079 54.040 54.000 -0.065 0.000 0.837 380 D CB -1.290 39.479 40.800 -0.052 0.000 0.938 380 D HN -0.049 nan 8.370 nan 0.000 0.508 381 T N 1.215 115.720 114.554 -0.083 0.000 2.905 381 T HA 0.017 4.367 4.350 0.001 0.000 0.299 381 T C 0.244 174.842 174.700 -0.170 0.000 1.024 381 T CA 0.303 62.348 62.100 -0.091 0.000 1.151 381 T CB 0.612 69.445 68.868 -0.059 0.000 0.987 381 T HN 0.057 nan 8.240 nan 0.000 0.535 382 K N 2.465 122.759 120.400 -0.176 0.000 2.334 382 K HA 0.589 4.910 4.320 0.001 0.000 0.265 382 K C -0.357 176.221 176.600 -0.037 0.000 1.039 382 K CA -0.405 55.708 56.287 -0.290 0.000 0.920 382 K CB 1.309 33.646 32.500 -0.272 0.000 1.160 382 K HN 0.651 nan 8.250 nan 0.000 0.451 383 A N 3.343 126.177 122.820 0.023 0.000 2.337 383 A HA 0.539 4.860 4.320 0.001 0.000 0.331 383 A C -1.917 175.779 177.584 0.186 0.000 1.137 383 A CA -1.449 50.642 52.037 0.089 0.000 0.807 383 A CB 0.673 19.702 19.000 0.049 0.000 1.250 383 A HN 0.501 nan 8.150 nan 0.000 0.468 384 P HA 0.061 nan 4.420 nan 0.000 0.231 384 P C 0.957 178.422 177.300 0.276 0.000 1.168 384 P CA 1.294 64.555 63.100 0.269 0.000 0.779 384 P CB 0.376 32.172 31.700 0.160 0.000 0.844 385 G N 0.380 109.304 108.800 0.207 0.000 3.329 385 G HA2 0.505 4.466 3.960 0.001 0.000 0.180 385 G HA3 0.505 4.466 3.960 0.001 0.000 0.180 385 G C -0.590 174.437 174.900 0.213 0.000 1.640 385 G CA -0.435 44.778 45.100 0.189 0.000 1.018 385 G HN 0.061 nan 8.290 nan 0.000 0.581 386 L N 0.988 122.325 121.223 0.190 0.000 2.329 386 L HA 0.588 4.929 4.340 0.001 0.000 0.279 386 L C -0.150 176.842 176.870 0.203 0.000 1.014 386 L CA -0.698 54.248 54.840 0.177 0.000 0.814 386 L CB 2.250 44.384 42.059 0.125 0.000 1.257 386 L HN 0.631 nan 8.230 nan 0.000 0.424 387 T N -0.160 114.477 114.554 0.137 0.000 2.883 387 T HA 0.661 5.012 4.350 0.001 0.000 0.296 387 T C -0.961 173.795 174.700 0.093 0.000 1.117 387 T CA -0.903 61.265 62.100 0.112 0.000 1.006 387 T CB 2.580 71.472 68.868 0.040 0.000 1.191 387 T HN 0.593 nan 8.240 nan 0.000 0.508 388 Q N -0.178 119.673 119.800 0.084 0.000 2.352 388 Q HA 0.616 4.957 4.340 0.001 0.000 0.270 388 Q C -1.900 174.132 176.000 0.054 0.000 1.006 388 Q CA -0.875 54.969 55.803 0.068 0.000 0.880 388 Q CB 2.067 30.858 28.738 0.088 0.000 1.392 388 Q HN 1.157 nan 8.270 nan 0.000 0.401 389 A N 3.731 126.575 122.820 0.041 0.000 2.309 389 A HA 0.762 5.082 4.320 0.001 0.000 0.298 389 A C -1.235 176.389 177.584 0.066 0.000 1.165 389 A CA -0.357 51.706 52.037 0.043 0.000 0.821 389 A CB 0.426 19.441 19.000 0.024 0.000 1.102 389 A HN 0.626 nan 8.150 nan 0.000 0.500 390 L N 1.960 123.241 121.223 0.097 0.000 2.386 390 L HA 0.352 4.692 4.340 0.001 0.000 0.271 390 L C -0.308 176.660 176.870 0.163 0.000 0.993 390 L CA -0.462 54.479 54.840 0.169 0.000 0.819 390 L CB 2.216 44.424 42.059 0.249 0.000 1.294 390 L HN 0.761 nan 8.230 nan 0.000 0.414 391 N N 0.877 119.670 118.700 0.155 0.000 2.406 391 N HA 0.294 5.035 4.740 0.001 0.000 0.251 391 N C -0.159 175.285 175.510 -0.110 0.000 1.069 391 N CA -0.350 52.719 53.050 0.031 0.000 0.947 391 N CB 0.909 39.396 38.487 0.000 0.000 1.111 391 N HN 0.686 nan 8.380 nan 0.000 0.497 392 T N -0.941 113.522 114.554 -0.151 0.000 2.824 392 T HA 0.182 4.533 4.350 0.001 0.000 0.277 392 T C 1.277 175.779 174.700 -0.330 0.000 0.975 392 T CA -0.604 61.293 62.100 -0.338 0.000 0.966 392 T CB 1.177 69.965 68.868 -0.133 0.000 1.054 392 T HN 0.232 nan 8.240 nan 0.000 0.533 393 K N 0.147 120.337 120.400 -0.350 0.000 2.281 393 K HA -0.101 4.220 4.320 0.001 0.000 0.203 393 K C 1.432 177.953 176.600 -0.132 0.000 1.046 393 K CA 1.461 57.618 56.287 -0.218 0.000 0.938 393 K CB -0.624 31.774 32.500 -0.170 0.000 0.737 393 K HN 0.609 nan 8.250 nan 0.000 0.458 394 D N -0.685 119.648 120.400 -0.111 0.000 2.347 394 D HA 0.036 4.676 4.640 0.001 0.000 0.215 394 D C 0.716 176.977 176.300 -0.064 0.000 0.976 394 D CA 1.098 55.055 54.000 -0.072 0.000 0.884 394 D CB 0.152 40.920 40.800 -0.054 0.000 0.915 394 D HN 0.418 nan 8.370 nan 0.000 0.526 395 G N 0.671 109.424 108.800 -0.078 0.000 2.160 395 G HA2 -0.113 3.848 3.960 0.001 0.000 0.244 395 G HA3 -0.113 3.848 3.960 0.001 0.000 0.244 395 G C 0.245 175.119 174.900 -0.044 0.000 1.022 395 G CA 0.338 45.402 45.100 -0.061 0.000 0.741 395 G HN 0.630 nan 8.290 nan 0.000 0.508 396 A N -1.238 121.556 122.820 -0.043 0.000 2.430 396 A HA 0.902 5.223 4.320 0.001 0.000 0.300 396 A C -0.036 177.540 177.584 -0.014 0.000 1.124 396 A CA -0.326 51.696 52.037 -0.025 0.000 0.766 396 A CB 1.966 20.953 19.000 -0.020 0.000 1.328 396 A HN 1.163 nan 8.150 nan 0.000 0.424 397 V N 1.887 121.800 119.914 -0.001 0.000 2.498 397 V HA 0.398 4.518 4.120 0.001 0.000 0.279 397 V C 0.220 176.329 176.094 0.025 0.000 1.048 397 V CA 0.056 62.366 62.300 0.016 0.000 0.967 397 V CB 1.064 32.893 31.823 0.010 0.000 0.988 397 V HN 0.886 nan 8.190 nan 0.000 0.473 398 M N 5.722 125.353 119.600 0.052 0.000 2.364 398 M HA 0.633 5.114 4.480 0.001 0.000 0.334 398 M C -1.448 174.884 176.300 0.054 0.000 1.107 398 M CA -0.464 54.870 55.300 0.056 0.000 0.988 398 M CB 1.824 34.478 32.600 0.089 0.000 1.673 398 M HN 0.419 nan 8.290 nan 0.000 0.441 399 V N 6.014 125.946 119.914 0.029 0.000 2.435 399 V HA 0.498 4.619 4.120 0.001 0.000 0.290 399 V C -0.268 175.830 176.094 0.007 0.000 1.030 399 V CA -0.499 61.813 62.300 0.020 0.000 0.881 399 V CB 1.763 33.585 31.823 -0.001 0.000 0.983 399 V HN 0.948 nan 8.190 nan 0.000 0.445 400 M N 3.316 122.923 119.600 0.011 0.000 2.508 400 M HA 0.553 5.033 4.480 0.001 0.000 0.327 400 M C -0.306 175.952 176.300 -0.070 0.000 1.160 400 M CA -0.189 55.079 55.300 -0.053 0.000 0.980 400 M CB 2.197 34.772 32.600 -0.042 0.000 1.693 400 M HN 0.633 nan 8.290 nan 0.000 0.452 401 S N 1.507 117.079 115.700 -0.213 0.000 2.526 401 S HA 0.682 5.153 4.470 0.001 0.000 0.293 401 S C -1.893 172.480 174.600 -0.378 0.000 1.092 401 S CA -0.512 57.601 58.200 -0.145 0.000 0.980 401 S CB 0.831 63.989 63.200 -0.070 0.000 1.048 401 S HN 0.538 nan 8.310 nan 0.000 0.483 402 Y N 2.273 122.578 120.300 0.009 0.000 2.526 402 Y HA 0.507 5.058 4.550 0.002 0.000 0.328 402 Y C 0.991 176.905 175.900 0.023 0.000 0.995 402 Y CA -0.736 57.366 58.100 0.003 0.000 1.304 402 Y CB 1.707 40.157 38.460 -0.016 0.000 1.096 402 Y HN 0.832 nan 8.280 nan 0.000 0.499 403 G N 1.298 110.163 108.800 0.109 0.000 3.839 403 G HA2 -0.065 3.895 3.960 0.001 0.000 0.286 403 G HA3 -0.065 3.895 3.960 0.001 0.000 0.286 403 G C 0.729 175.678 174.900 0.081 0.000 1.005 403 G CA -0.262 44.895 45.100 0.096 0.000 0.824 403 G HN 0.573 nan 8.290 nan 0.000 0.489 404 N N -0.193 118.559 118.700 0.087 0.000 2.424 404 N HA 0.036 4.777 4.740 0.001 0.000 0.178 404 N C 0.320 175.877 175.510 0.078 0.000 1.060 404 N CA 0.396 53.493 53.050 0.078 0.000 0.901 404 N CB 0.662 39.198 38.487 0.083 0.000 0.979 404 N HN 0.122 nan 8.380 nan 0.000 0.451 405 S N -0.629 115.118 115.700 0.079 0.000 2.548 405 S HA 0.221 4.692 4.470 0.001 0.000 0.278 405 S C -0.533 174.102 174.600 0.059 0.000 1.150 405 S CA -0.597 57.644 58.200 0.067 0.000 0.907 405 S CB 1.506 64.748 63.200 0.070 0.000 1.108 405 S HN 0.124 nan 8.310 nan 0.000 0.459 406 E N 1.420 121.648 120.200 0.045 0.000 2.481 406 E HA 0.085 4.436 4.350 0.001 0.000 0.195 406 E C -0.076 176.539 176.600 0.024 0.000 1.047 406 E CA 0.501 56.920 56.400 0.032 0.000 0.867 406 E CB 0.320 30.033 29.700 0.021 0.000 0.858 406 E HN 0.595 nan 8.360 nan 0.000 0.513 407 E N 0.228 120.445 120.200 0.029 0.000 2.235 407 E HA 0.178 4.528 4.350 0.001 0.000 0.265 407 E C -0.600 176.016 176.600 0.025 0.000 0.940 407 E CA -0.497 55.918 56.400 0.024 0.000 0.819 407 E CB 1.205 30.922 29.700 0.029 0.000 1.206 407 E HN -0.084 nan 8.360 nan 0.000 0.409 408 D N 0.959 121.369 120.400 0.017 0.000 3.058 408 D HA 0.065 4.705 4.640 0.001 0.000 0.272 408 D C 0.235 176.552 176.300 0.029 0.000 1.350 408 D CA 0.233 54.239 54.000 0.009 0.000 0.863 408 D CB 0.419 41.209 40.800 -0.018 0.000 1.064 408 D HN 0.375 nan 8.370 nan 0.000 0.488 409 S N -1.318 114.412 115.700 0.049 0.000 2.628 409 S HA 0.057 4.528 4.470 0.001 0.000 0.246 409 S C 0.632 175.296 174.600 0.107 0.000 1.062 409 S CA -0.355 57.890 58.200 0.074 0.000 1.028 409 S CB 0.561 63.801 63.200 0.065 0.000 0.985 409 S HN 0.041 nan 8.310 nan 0.000 0.551 410 Q N 1.500 121.360 119.800 0.100 0.000 2.406 410 Q HA 0.340 4.681 4.340 0.001 0.000 0.242 410 Q C -0.417 175.656 176.000 0.121 0.000 1.036 410 Q CA -0.134 55.746 55.803 0.130 0.000 0.904 410 Q CB 0.850 29.655 28.738 0.111 0.000 1.244 410 Q HN 0.386 nan 8.270 nan 0.000 0.478 411 E N 1.391 121.684 120.200 0.155 0.000 2.562 411 E HA 0.115 4.466 4.350 0.001 0.000 0.214 411 E C -0.366 176.132 176.600 -0.169 0.000 0.979 411 E CA 0.184 56.584 56.400 -0.001 0.000 1.002 411 E CB 0.672 30.332 29.700 -0.067 0.000 1.048 411 E HN 0.528 nan 8.360 nan 0.000 0.488 412 H N -0.576 118.533 119.070 0.066 0.000 2.894 412 H HA 0.524 5.081 4.556 0.001 0.000 0.368 412 H C 0.151 175.515 175.328 0.059 0.000 1.181 412 H CA -0.605 55.421 56.048 -0.036 0.000 1.146 412 H CB 1.693 31.198 29.762 -0.427 0.000 1.839 412 H HN -0.078 nan 8.280 nan 0.000 0.557 413 T N -2.430 112.250 114.554 0.210 0.000 2.858 413 T HA 0.457 4.808 4.350 0.001 0.000 0.285 413 T C 1.112 175.994 174.700 0.304 0.000 1.052 413 T CA -0.487 61.741 62.100 0.213 0.000 1.009 413 T CB 1.459 70.423 68.868 0.160 0.000 1.241 413 T HN 0.649 nan 8.240 nan 0.000 0.542 414 G N 0.046 109.013 108.800 0.277 0.000 3.042 414 G HA2 0.208 4.168 3.960 0.001 0.000 0.212 414 G HA3 0.208 4.168 3.960 0.001 0.000 0.212 414 G C 0.614 175.663 174.900 0.248 0.000 1.166 414 G CA 0.073 45.362 45.100 0.315 0.000 0.767 414 G HN 0.862 nan 8.290 nan 0.000 0.546 415 S N 0.950 116.795 115.700 0.242 0.000 2.546 415 S HA 0.140 4.610 4.470 0.001 0.000 0.290 415 S C 0.991 175.733 174.600 0.236 0.000 1.290 415 S CA -0.452 57.860 58.200 0.186 0.000 1.069 415 S CB 0.240 63.541 63.200 0.167 0.000 0.846 415 S HN 0.638 nan 8.310 nan 0.000 0.495 416 Q N 3.181 123.053 119.800 0.120 0.000 2.479 416 Q HA 0.353 4.693 4.340 0.001 0.000 0.267 416 Q C -0.378 175.781 176.000 0.265 0.000 1.071 416 Q CA -0.192 55.709 55.803 0.164 0.000 0.935 416 Q CB 0.106 28.918 28.738 0.123 0.000 1.295 416 Q HN 0.583 nan 8.270 nan 0.000 0.476 417 L N -2.309 119.116 121.223 0.337 0.000 2.600 417 L HA 0.571 4.911 4.340 0.001 0.000 0.257 417 L C -0.626 176.323 176.870 0.132 0.000 1.048 417 L CA -1.378 53.607 54.840 0.241 0.000 0.869 417 L CB 1.617 43.836 42.059 0.268 0.000 1.482 417 L HN 0.753 nan 8.230 nan 0.000 0.408 418 R N 1.070 121.596 120.500 0.043 0.000 2.538 418 R HA 0.504 4.844 4.340 0.001 0.000 0.282 418 R C -0.988 175.200 176.300 -0.185 0.000 1.009 418 R CA 0.082 56.159 56.100 -0.039 0.000 1.063 418 R CB 0.253 30.542 30.300 -0.018 0.000 0.945 418 R HN 0.846 nan 8.270 nan 0.000 0.414 419 I N 3.298 123.727 120.570 -0.234 0.000 2.545 419 I HA 0.595 4.765 4.170 0.001 0.000 0.292 419 I C -1.341 174.684 176.117 -0.154 0.000 1.040 419 I CA -0.483 60.621 61.300 -0.326 0.000 1.068 419 I CB 1.926 39.583 38.000 -0.572 0.000 1.251 419 I HN 0.824 nan 8.210 nan 0.000 0.424 420 A N 5.633 128.378 122.820 -0.125 0.000 2.454 420 A HA 1.006 5.327 4.320 0.001 0.000 0.302 420 A C -1.336 176.228 177.584 -0.033 0.000 1.079 420 A CA -0.233 51.772 52.037 -0.053 0.000 0.731 420 A CB 1.789 20.769 19.000 -0.033 0.000 1.299 420 A HN 1.112 nan 8.150 nan 0.000 0.413 421 A N 0.020 122.848 122.820 0.014 0.000 2.606 421 A HA 0.766 5.087 4.320 0.001 0.000 0.293 421 A C -1.822 175.830 177.584 0.113 0.000 1.082 421 A CA -0.392 51.670 52.037 0.043 0.000 0.685 421 A CB 1.165 20.174 19.000 0.015 0.000 1.284 421 A HN 1.983 nan 8.150 nan 0.000 0.408 422 Y N 0.370 120.662 120.300 -0.013 0.000 2.433 422 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 422 Y C 0.251 176.144 175.900 -0.011 0.000 1.026 422 Y CA 0.570 58.665 58.100 -0.009 0.000 1.037 422 Y CB 1.617 40.074 38.460 -0.005 0.000 1.245 422 Y HN 2.414 nan 8.280 nan 0.000 0.443 423 G N 4.473 112.764 108.800 -0.850 0.000 2.466 423 G HA2 -0.096 3.865 3.960 0.001 0.000 0.316 423 G HA3 -0.096 3.865 3.960 0.001 0.000 0.316 423 G C -3.179 171.525 174.900 -0.327 0.000 1.270 423 G CA -1.007 43.678 45.100 -0.691 0.000 0.982 423 G HN 0.557 nan 8.290 nan 0.000 0.506 424 P HA 0.292 nan 4.420 nan 0.000 0.264 424 P C 0.296 177.545 177.300 -0.085 0.000 1.193 424 P CA 0.949 63.930 63.100 -0.199 0.000 0.763 424 P CB 0.071 31.700 31.700 -0.118 0.000 0.810 425 H N 0.749 119.774 119.070 -0.076 0.000 3.415 425 H HA -0.204 4.353 4.556 0.001 0.000 0.213 425 H C 1.285 176.589 175.328 -0.040 0.000 1.091 425 H CA 0.938 56.958 56.048 -0.047 0.000 1.182 425 H CB -1.848 27.893 29.762 -0.035 0.000 1.160 425 H HN 0.563 nan 8.280 nan 0.000 0.319 426 A N 0.876 123.695 122.820 -0.001 0.000 2.125 426 A HA 0.134 4.454 4.320 0.001 0.000 0.219 426 A C 2.532 180.122 177.584 0.011 0.000 1.156 426 A CA 1.736 53.771 52.037 -0.004 0.000 0.671 426 A CB -0.502 18.471 19.000 -0.046 0.000 0.794 426 A HN 0.589 nan 8.150 nan 0.000 0.459 427 A N 0.498 123.323 122.820 0.007 0.000 2.076 427 A HA -0.181 4.139 4.320 0.001 0.000 0.220 427 A C 1.641 179.248 177.584 0.038 0.000 1.160 427 A CA 1.551 53.598 52.037 0.016 0.000 0.653 427 A CB -0.518 18.488 19.000 0.009 0.000 0.801 427 A HN 0.554 nan 8.150 nan 0.000 0.455 428 N N -0.021 118.713 118.700 0.057 0.000 2.521 428 N HA -0.053 4.688 4.740 0.001 0.000 0.188 428 N C 1.366 176.917 175.510 0.068 0.000 1.146 428 N CA 1.313 54.405 53.050 0.069 0.000 0.893 428 N CB 0.240 38.778 38.487 0.085 0.000 0.975 428 N HN 0.586 nan 8.380 nan 0.000 0.451 429 V N -2.876 117.068 119.914 0.049 0.000 3.660 429 V HA 0.224 4.345 4.120 0.001 0.000 0.276 429 V C 0.776 176.891 176.094 0.035 0.000 1.317 429 V CA -0.111 62.212 62.300 0.038 0.000 1.097 429 V CB -0.240 31.581 31.823 -0.002 0.000 0.863 429 V HN -0.228 nan 8.190 nan 0.000 0.438 430 V N 2.417 122.353 119.914 0.037 0.000 2.775 430 V HA 0.732 4.853 4.120 0.001 0.000 0.299 430 V C 1.333 177.455 176.094 0.046 0.000 1.062 430 V CA 0.725 63.046 62.300 0.035 0.000 1.063 430 V CB -0.083 31.758 31.823 0.029 0.000 0.994 430 V HN 1.038 nan 8.190 nan 0.000 0.483 431 G N 2.749 111.577 108.800 0.046 0.000 2.645 431 G HA2 -0.148 3.813 3.960 0.001 0.000 0.239 431 G HA3 -0.148 3.813 3.960 0.001 0.000 0.239 431 G C -0.741 174.201 174.900 0.070 0.000 1.331 431 G CA 0.015 45.146 45.100 0.052 0.000 0.890 431 G HN 1.181 nan 8.290 nan 0.000 0.572 432 L N 1.578 122.846 121.223 0.075 0.000 2.319 432 L HA 0.692 5.033 4.340 0.001 0.000 0.280 432 L C 1.173 178.111 176.870 0.112 0.000 1.099 432 L CA 1.139 56.038 54.840 0.097 0.000 0.828 432 L CB 0.881 42.991 42.059 0.084 0.000 1.150 432 L HN 1.475 nan 8.230 nan 0.000 0.442 433 T N 0.293 114.942 114.554 0.158 0.000 2.831 433 T HA 0.558 4.909 4.350 0.001 0.000 0.287 433 T C -0.903 173.908 174.700 0.185 0.000 1.070 433 T CA -0.876 61.325 62.100 0.168 0.000 1.010 433 T CB 1.363 70.345 68.868 0.190 0.000 1.264 433 T HN 0.572 nan 8.240 nan 0.000 0.532 434 D N -0.977 119.507 120.400 0.141 0.000 2.228 434 D HA 0.296 4.937 4.640 0.001 0.000 0.247 434 D C 1.236 177.539 176.300 0.005 0.000 0.995 434 D CA -0.623 53.402 54.000 0.042 0.000 0.903 434 D CB 2.031 42.838 40.800 0.011 0.000 1.205 434 D HN 0.677 nan 8.370 nan 0.000 0.459 435 Q N 0.469 120.091 119.800 -0.297 0.000 2.197 435 Q HA -0.203 4.137 4.340 0.001 0.000 0.207 435 Q C 1.527 177.569 176.000 0.071 0.000 0.984 435 Q CA 2.221 57.832 55.803 -0.320 0.000 0.869 435 Q CB -0.027 28.444 28.738 -0.444 0.000 0.906 435 Q HN 0.748 nan 8.270 nan 0.000 0.426 436 T N -2.123 112.453 114.554 0.036 0.000 2.867 436 T HA -0.131 4.220 4.350 0.001 0.000 0.268 436 T C 1.265 176.172 174.700 0.344 0.000 1.057 436 T CA 1.161 63.356 62.100 0.159 0.000 1.136 436 T CB -0.266 68.652 68.868 0.083 0.000 0.874 436 T HN 0.249 nan 8.240 nan 0.000 0.466 437 D N 1.182 121.742 120.400 0.267 0.000 2.182 437 D HA -0.076 4.564 4.640 0.001 0.000 0.201 437 D C 1.972 178.465 176.300 0.321 0.000 0.986 437 D CA 0.810 54.989 54.000 0.298 0.000 0.847 437 D CB -0.231 40.687 40.800 0.197 0.000 0.942 437 D HN 0.292 nan 8.370 nan 0.000 0.467 438 L N 0.502 121.917 121.223 0.320 0.000 2.042 438 L HA -0.151 4.189 4.340 0.001 0.000 0.210 438 L C 2.084 179.106 176.870 0.253 0.000 1.076 438 L CA 1.309 56.320 54.840 0.285 0.000 0.749 438 L CB -0.955 41.313 42.059 0.348 0.000 0.893 438 L HN -0.072 nan 8.230 nan 0.000 0.432 439 F N -0.523 119.519 119.950 0.153 0.000 2.065 439 F HA -0.337 4.190 4.527 0.001 0.000 0.298 439 F C 2.157 177.876 175.800 -0.135 0.000 1.112 439 F CA 2.070 60.053 58.000 -0.029 0.000 1.212 439 F CB -0.724 38.160 39.000 -0.193 0.000 0.975 439 F HN 0.171 nan 8.300 nan 0.000 0.476 440 Y N 0.067 120.382 120.300 0.025 0.000 2.293 440 Y HA -0.165 4.385 4.550 0.001 0.000 0.291 440 Y C 2.664 178.483 175.900 -0.135 0.000 1.137 440 Y CA 1.730 59.775 58.100 -0.091 0.000 1.202 440 Y CB -1.212 37.293 38.460 0.075 0.000 0.990 440 Y HN 0.035 nan 8.280 nan 0.000 0.537 441 T N 0.056 114.651 114.554 0.067 0.000 2.708 441 T HA -0.211 4.140 4.350 0.001 0.000 0.266 441 T C 1.963 176.612 174.700 -0.085 0.000 1.037 441 T CA 1.669 63.774 62.100 0.009 0.000 1.146 441 T CB -0.308 68.600 68.868 0.067 0.000 0.865 441 T HN 0.281 nan 8.240 nan 0.000 0.435 442 M N 0.711 120.247 119.600 -0.106 0.000 2.086 442 M HA -0.081 4.400 4.480 0.001 0.000 0.261 442 M C 2.453 178.606 176.300 -0.246 0.000 1.067 442 M CA 1.534 56.758 55.300 -0.128 0.000 1.116 442 M CB -0.402 32.156 32.600 -0.070 0.000 1.348 442 M HN 0.136 nan 8.290 nan 0.000 0.407 443 K N 0.774 120.910 120.400 -0.439 0.000 2.032 443 K HA -0.178 4.142 4.320 0.001 0.000 0.209 443 K C 1.934 178.376 176.600 -0.264 0.000 1.048 443 K CA 1.768 57.781 56.287 -0.456 0.000 0.927 443 K CB -0.120 31.934 32.500 -0.743 0.000 0.712 443 K HN 0.278 nan 8.250 nan 0.000 0.441 444 A N 0.845 123.531 122.820 -0.225 0.000 1.929 444 A HA 0.011 4.331 4.320 0.001 0.000 0.216 444 A C 2.316 179.713 177.584 -0.313 0.000 1.176 444 A CA 1.556 53.469 52.037 -0.207 0.000 0.628 444 A CB -0.694 18.206 19.000 -0.167 0.000 0.816 444 A HN 0.499 nan 8.150 nan 0.000 0.444 445 A N -0.283 122.324 122.820 -0.355 0.000 1.933 445 A HA -0.022 4.298 4.320 0.001 0.000 0.218 445 A C 1.972 179.459 177.584 -0.163 0.000 1.175 445 A CA 1.473 53.279 52.037 -0.386 0.000 0.628 445 A CB -0.509 18.392 19.000 -0.166 0.000 0.814 445 A HN 0.461 nan 8.150 nan 0.000 0.444 446 L N -1.117 120.029 121.223 -0.128 0.000 2.591 446 L HA 0.189 4.529 4.340 0.001 0.000 0.228 446 L C 1.542 178.369 176.870 -0.071 0.000 1.133 446 L CA 0.429 55.223 54.840 -0.075 0.000 0.880 446 L CB -0.229 41.792 42.059 -0.062 0.000 1.033 446 L HN 0.574 nan 8.230 nan 0.000 0.450 447 G N 1.027 109.770 108.800 -0.096 0.000 2.221 447 G HA2 -0.275 3.685 3.960 0.001 0.000 0.265 447 G HA3 -0.275 3.685 3.960 0.001 0.000 0.265 447 G C 0.095 174.959 174.900 -0.061 0.000 1.041 447 G CA -0.059 45.001 45.100 -0.068 0.000 0.807 447 G HN 0.248 nan 8.290 nan 0.000 0.502 448 L N -1.121 120.049 121.223 -0.088 0.000 2.375 448 L HA 0.698 5.038 4.340 0.001 0.000 0.271 448 L C 0.688 177.521 176.870 -0.061 0.000 1.107 448 L CA -0.607 54.186 54.840 -0.078 0.000 0.806 448 L CB 1.159 43.148 42.059 -0.116 0.000 1.146 448 L HN 0.048 nan 8.230 nan 0.000 0.447 449 K N 0.000 120.382 120.400 -0.030 0.000 2.780 449 K HA 0.000 4.321 4.320 0.001 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.502 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543