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 3jyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKRIQFSTV GGPEVLEYVD FEPEAPGPQA VVVRNKAIGL NFIDTYYRSG DATA SEQUENCE LYPAPFLPSG LGAEGAGVVE AVGDEVTRFK VGDRVAYGTG PLGAYSEVHV DATA SEQUENCE LPEANLVKLA DSVSFEQAAA LMLKGLTVQY LLRQTYQVKP GEIILFHAAA DATA SEQUENCE GGVGSLACQW AKALGAKLIG TVSSPEKAAH AKALGAWETI DYSHEDVAKR DATA SEQUENCE VLELTDGKKC PVVYDGVGQD TWLTSLDSVA PRGLVVSFGN ASGPVSGVNL DATA SEQUENCE GILAQKDSVY VTRPTLGSYA NNAQNLQTMA DELFDMLASG KLKVDGIEQY DATA SEQUENCE ALKDAAKAQI ELSARRTTGS TILIP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 A N 1.761 124.420 122.820 -0.269 0.000 2.609 2 A HA 0.903 5.226 4.320 0.005 0.000 0.291 2 A C -1.225 176.400 177.584 0.069 0.000 1.096 2 A CA -0.763 51.202 52.037 -0.121 0.000 0.684 2 A CB 2.008 20.920 19.000 -0.148 0.000 1.282 2 A HN 0.587 nan 8.150 nan 0.000 0.412 3 K N 1.013 121.476 120.400 0.105 0.000 2.118 3 K HA 0.583 4.906 4.320 0.005 0.000 0.267 3 K C -0.060 176.629 176.600 0.149 0.000 0.991 3 K CA -0.301 55.977 56.287 -0.015 0.000 0.916 3 K CB 1.499 33.836 32.500 -0.271 0.000 1.041 3 K HN 0.915 nan 8.250 nan 0.000 0.455 4 R N 0.870 121.359 120.500 -0.018 0.000 2.752 4 R HA 0.428 4.771 4.340 0.005 0.000 0.271 4 R C -1.192 175.125 176.300 0.027 0.000 1.026 4 R CA -0.801 55.276 56.100 -0.039 0.000 0.901 4 R CB 0.880 30.880 30.300 -0.500 0.000 1.243 4 R HN 0.337 nan 8.270 nan 0.000 0.463 5 I N 2.880 123.523 120.570 0.121 0.000 2.339 5 I HA 0.263 4.436 4.170 0.005 0.000 0.290 5 I C -0.211 175.961 176.117 0.093 0.000 0.994 5 I CA -0.268 61.152 61.300 0.200 0.000 1.191 5 I CB 1.425 39.646 38.000 0.369 0.000 1.343 5 I HN 0.721 nan 8.210 nan 0.000 0.458 6 Q N 6.483 126.333 119.800 0.084 0.000 2.553 6 Q HA 0.739 5.083 4.340 0.005 0.000 0.293 6 Q C -1.742 174.351 176.000 0.155 0.000 1.038 6 Q CA -0.877 54.935 55.803 0.015 0.000 0.777 6 Q CB 2.852 31.523 28.738 -0.113 0.000 1.487 6 Q HN 0.396 nan 8.270 nan 0.000 0.426 7 F N -1.674 118.259 119.950 -0.029 0.000 2.569 7 F HA 0.652 5.181 4.527 0.004 0.000 0.312 7 F C -0.214 175.588 175.800 0.003 0.000 1.109 7 F CA -0.967 57.027 58.000 -0.010 0.000 0.919 7 F CB 2.126 41.115 39.000 -0.018 0.000 1.211 7 F HN 0.516 nan 8.300 nan 0.000 0.446 8 S N 0.537 116.306 115.700 0.114 0.000 2.548 8 S HA 0.171 4.644 4.470 0.005 0.000 0.215 8 S C 0.362 175.030 174.600 0.113 0.000 0.976 8 S CA 0.612 58.842 58.200 0.051 0.000 0.908 8 S CB 0.012 63.242 63.200 0.050 0.000 0.781 8 S HN 0.863 nan 8.310 nan 0.000 0.519 9 T N 1.162 115.854 114.554 0.229 0.000 2.885 9 T HA 0.434 4.787 4.350 0.005 0.000 0.322 9 T C -1.002 173.854 174.700 0.260 0.000 1.387 9 T CA -0.698 61.527 62.100 0.208 0.000 1.041 9 T CB 1.299 70.233 68.868 0.111 0.000 1.287 9 T HN 0.032 nan 8.240 nan 0.000 0.491 10 V N 1.800 121.816 119.914 0.170 0.000 2.834 10 V HA 1.005 5.128 4.120 0.005 0.000 0.301 10 V C 0.784 176.860 176.094 -0.031 0.000 1.066 10 V CA 0.832 63.146 62.300 0.024 0.000 1.052 10 V CB 0.552 32.386 31.823 0.018 0.000 1.021 10 V HN 1.500 nan 8.190 nan 0.000 0.480 11 G N 2.058 110.794 108.800 -0.107 0.000 2.455 11 G HA2 0.534 4.497 3.960 0.005 0.000 0.223 11 G HA3 0.534 4.497 3.960 0.005 0.000 0.223 11 G C -0.077 174.756 174.900 -0.112 0.000 1.226 11 G CA -0.199 44.852 45.100 -0.081 0.000 0.948 11 G HN 1.349 nan 8.290 nan 0.000 0.478 12 G N -0.334 108.416 108.800 -0.083 0.000 2.563 12 G HA2 0.534 4.497 3.960 0.005 0.000 0.283 12 G HA3 0.534 4.497 3.960 0.005 0.000 0.283 12 G C -1.122 173.718 174.900 -0.099 0.000 1.309 12 G CA -0.234 44.811 45.100 -0.092 0.000 1.022 12 G HN 0.395 nan 8.290 nan 0.000 0.501 13 P HA -0.142 nan 4.420 nan 0.000 0.217 13 P C 1.798 179.072 177.300 -0.044 0.000 1.148 13 P CA 1.513 64.563 63.100 -0.083 0.000 0.828 13 P CB 0.168 31.819 31.700 -0.081 0.000 0.783 14 E N -0.315 119.866 120.200 -0.031 0.000 2.333 14 E HA -0.113 4.240 4.350 0.005 0.000 0.198 14 E C 1.779 178.387 176.600 0.012 0.000 1.007 14 E CA 0.894 57.290 56.400 -0.006 0.000 0.845 14 E CB -1.426 28.271 29.700 -0.004 0.000 0.766 14 E HN 0.128 nan 8.360 nan 0.000 0.507 15 V N 1.159 121.073 119.914 0.000 0.000 2.809 15 V HA -0.059 4.064 4.120 0.005 0.000 0.256 15 V C 1.434 177.582 176.094 0.089 0.000 1.080 15 V CA 0.579 62.900 62.300 0.036 0.000 1.102 15 V CB -0.339 31.480 31.823 -0.007 0.000 0.705 15 V HN 0.185 nan 8.190 nan 0.000 0.475 16 L N 1.015 122.277 121.223 0.064 0.000 2.380 16 L HA 0.297 4.641 4.340 0.005 0.000 0.273 16 L C 0.036 176.980 176.870 0.122 0.000 1.138 16 L CA 0.464 55.373 54.840 0.115 0.000 0.832 16 L CB 0.320 42.432 42.059 0.089 0.000 1.124 16 L HN 0.237 nan 8.230 nan 0.000 0.454 17 E N 2.176 122.465 120.200 0.147 0.000 2.234 17 E HA 0.208 4.561 4.350 0.005 0.000 0.266 17 E C -1.571 175.139 176.600 0.184 0.000 0.877 17 E CA -0.787 55.698 56.400 0.141 0.000 0.758 17 E CB 2.462 32.223 29.700 0.102 0.000 1.170 17 E HN 0.353 nan 8.360 nan 0.000 0.415 18 Y N 4.309 124.645 120.300 0.059 0.000 2.518 18 Y HA 0.360 4.913 4.550 0.005 0.000 0.344 18 Y C -0.712 175.228 175.900 0.066 0.000 0.982 18 Y CA -0.468 57.669 58.100 0.061 0.000 1.234 18 Y CB 0.110 38.603 38.460 0.054 0.000 1.114 18 Y HN 0.334 nan 8.280 nan 0.000 0.515 19 V N 1.481 121.271 119.914 -0.207 0.000 3.167 19 V HA 0.600 4.723 4.120 0.005 0.000 0.310 19 V C -0.750 175.269 176.094 -0.126 0.000 1.207 19 V CA -1.207 60.995 62.300 -0.164 0.000 1.059 19 V CB 1.865 33.673 31.823 -0.025 0.000 1.079 19 V HN 0.394 nan 8.190 nan 0.000 0.446 20 D N 1.334 121.708 120.400 -0.043 0.000 2.341 20 D HA 0.670 5.313 4.640 0.005 0.000 0.245 20 D C -0.554 175.847 176.300 0.169 0.000 1.106 20 D CA 0.531 54.551 54.000 0.033 0.000 0.905 20 D CB 1.276 42.067 40.800 -0.016 0.000 1.202 20 D HN 0.748 nan 8.370 nan 0.000 0.426 21 F N -1.485 118.430 119.950 -0.058 0.000 2.686 21 F HA 0.431 4.961 4.527 0.004 0.000 0.311 21 F C -0.969 174.816 175.800 -0.026 0.000 1.128 21 F CA -1.110 56.870 58.000 -0.034 0.000 0.946 21 F CB 1.467 40.454 39.000 -0.021 0.000 1.336 21 F HN 0.095 nan 8.300 nan 0.000 0.457 22 E N 3.104 123.141 120.200 -0.271 0.000 2.073 22 E HA 0.435 4.788 4.350 0.005 0.000 0.269 22 E C -2.568 173.816 176.600 -0.360 0.000 0.917 22 E CA -2.275 53.902 56.400 -0.372 0.000 0.757 22 E CB 1.078 30.690 29.700 -0.146 0.000 1.111 22 E HN 0.394 nan 8.360 nan 0.000 0.410 23 P HA -0.061 nan 4.420 nan 0.000 0.265 23 P C -0.674 176.587 177.300 -0.065 0.000 1.187 23 P CA 0.208 63.180 63.100 -0.213 0.000 0.766 23 P CB 0.541 32.101 31.700 -0.233 0.000 0.820 24 E N 1.105 121.320 120.200 0.025 0.000 2.373 24 E HA 0.309 4.662 4.350 0.005 0.000 0.263 24 E C 0.045 176.635 176.600 -0.017 0.000 1.073 24 E CA -0.387 56.016 56.400 0.005 0.000 0.894 24 E CB 0.671 30.386 29.700 0.026 0.000 1.008 24 E HN 0.412 nan 8.360 nan 0.000 0.420 25 A N 4.032 126.838 122.820 -0.023 0.000 2.404 25 A HA 0.274 4.597 4.320 0.005 0.000 0.273 25 A C -1.829 175.741 177.584 -0.023 0.000 1.144 25 A CA -1.184 50.838 52.037 -0.025 0.000 0.806 25 A CB -0.508 18.477 19.000 -0.024 0.000 1.080 25 A HN 0.313 nan 8.150 nan 0.000 0.509 26 P HA 0.068 nan 4.420 nan 0.000 0.263 26 P C 0.646 177.934 177.300 -0.020 0.000 1.175 26 P CA 0.488 63.569 63.100 -0.031 0.000 0.761 26 P CB 0.409 32.091 31.700 -0.031 0.000 0.794 27 G N 3.845 112.632 108.800 -0.020 0.000 2.683 27 G HA2 0.167 4.130 3.960 0.005 0.000 0.260 27 G HA3 0.167 4.130 3.960 0.005 0.000 0.260 27 G C -1.125 173.773 174.900 -0.004 0.000 1.238 27 G CA -0.911 44.183 45.100 -0.011 0.000 0.934 27 G HN 0.357 nan 8.290 nan 0.000 0.534 28 P HA -0.116 nan 4.420 nan 0.000 0.218 28 P C 0.746 178.056 177.300 0.016 0.000 1.148 28 P CA 1.377 64.482 63.100 0.008 0.000 0.822 28 P CB 0.292 31.997 31.700 0.008 0.000 0.784 29 Q N -0.900 118.909 119.800 0.015 0.000 2.165 29 Q HA 0.474 4.817 4.340 0.005 0.000 0.245 29 Q C 0.197 176.208 176.000 0.019 0.000 0.841 29 Q CA -0.495 55.325 55.803 0.028 0.000 1.078 29 Q CB 0.962 29.718 28.738 0.030 0.000 1.169 29 Q HN 0.136 nan 8.270 nan 0.000 0.475 30 A N 0.418 123.236 122.820 -0.003 0.000 2.299 30 A HA 0.763 5.086 4.320 0.005 0.000 0.332 30 A C -0.527 177.029 177.584 -0.047 0.000 1.131 30 A CA -0.464 51.550 52.037 -0.039 0.000 0.844 30 A CB 1.317 20.285 19.000 -0.054 0.000 1.251 30 A HN 0.102 nan 8.150 nan 0.000 0.486 31 V N 0.866 120.716 119.914 -0.107 0.000 2.709 31 V HA 0.404 4.527 4.120 0.005 0.000 0.308 31 V C -0.587 175.415 176.094 -0.153 0.000 1.062 31 V CA -0.576 61.650 62.300 -0.124 0.000 0.901 31 V CB 1.810 33.506 31.823 -0.211 0.000 1.003 31 V HN 0.641 nan 8.190 nan 0.000 0.425 32 V N 5.182 125.035 119.914 -0.102 0.000 2.364 32 V HA 0.418 4.541 4.120 0.005 0.000 0.272 32 V C -0.115 175.937 176.094 -0.070 0.000 1.036 32 V CA -0.398 61.851 62.300 -0.085 0.000 0.880 32 V CB 1.546 33.341 31.823 -0.047 0.000 0.991 32 V HN 0.615 nan 8.190 nan 0.000 0.460 33 V N 5.480 125.356 119.914 -0.063 0.000 2.459 33 V HA 0.475 4.598 4.120 0.005 0.000 0.295 33 V C 0.199 176.313 176.094 0.033 0.000 1.029 33 V CA -0.921 61.371 62.300 -0.014 0.000 0.874 33 V CB 1.802 33.637 31.823 0.020 0.000 0.985 33 V HN 0.867 nan 8.190 nan 0.000 0.438 34 R N 4.271 124.773 120.500 0.003 0.000 2.408 34 R HA 0.242 4.585 4.340 0.005 0.000 0.308 34 R C 0.093 176.363 176.300 -0.051 0.000 1.210 34 R CA 0.161 56.258 56.100 -0.005 0.000 1.115 34 R CB -0.646 29.642 30.300 -0.020 0.000 1.127 34 R HN 0.787 nan 8.270 nan 0.000 0.523 35 N N 2.933 121.637 118.700 0.007 0.000 2.458 35 N HA -0.018 4.725 4.740 0.005 0.000 0.258 35 N C 0.227 175.662 175.510 -0.126 0.000 1.219 35 N CA 0.087 53.118 53.050 -0.032 0.000 0.902 35 N CB 0.769 39.299 38.487 0.072 0.000 1.076 35 N HN 0.446 nan 8.380 nan 0.000 0.455 36 K N 0.800 121.039 120.400 -0.268 0.000 2.399 36 K HA 0.264 4.587 4.320 0.005 0.000 0.196 36 K C -0.412 176.134 176.600 -0.091 0.000 1.103 36 K CA 0.150 56.293 56.287 -0.240 0.000 0.986 36 K CB 1.013 33.196 32.500 -0.529 0.000 0.952 36 K HN 0.548 nan 8.250 nan 0.000 0.541 37 A N 1.198 123.970 122.820 -0.080 0.000 2.517 37 A HA 0.706 5.029 4.320 0.005 0.000 0.297 37 A C -1.225 176.337 177.584 -0.038 0.000 1.050 37 A CA -0.639 51.392 52.037 -0.011 0.000 0.694 37 A CB 1.176 20.216 19.000 0.066 0.000 1.277 37 A HN 0.074 nan 8.150 nan 0.000 0.400 38 I N 1.664 122.207 120.570 -0.045 0.000 2.509 38 I HA 0.554 4.727 4.170 0.005 0.000 0.293 38 I C 0.903 176.983 176.117 -0.061 0.000 1.020 38 I CA -0.675 60.586 61.300 -0.065 0.000 1.088 38 I CB 2.369 40.309 38.000 -0.099 0.000 1.267 38 I HN 0.788 nan 8.210 nan 0.000 0.430 39 G N 4.591 113.375 108.800 -0.027 0.000 2.507 39 G HA2 0.512 4.475 3.960 0.005 0.000 0.271 39 G HA3 0.512 4.475 3.960 0.005 0.000 0.271 39 G C -1.204 173.726 174.900 0.050 0.000 1.189 39 G CA -0.311 44.799 45.100 0.017 0.000 0.859 39 G HN 0.433 nan 8.290 nan 0.000 0.542 40 L N 1.276 122.533 121.223 0.057 0.000 2.319 40 L HA 0.542 4.885 4.340 0.005 0.000 0.281 40 L C -0.789 176.148 176.870 0.112 0.000 1.005 40 L CA -0.787 54.098 54.840 0.075 0.000 0.828 40 L CB 1.259 43.320 42.059 0.003 0.000 1.227 40 L HN 0.459 nan 8.230 nan 0.000 0.415 41 N N 3.892 122.677 118.700 0.142 0.000 2.229 41 N HA 0.250 4.993 4.740 0.005 0.000 0.298 41 N C 0.286 175.874 175.510 0.130 0.000 1.114 41 N CA -0.528 52.622 53.050 0.166 0.000 0.776 41 N CB 1.747 40.349 38.487 0.192 0.000 1.501 41 N HN 0.567 nan 8.380 nan 0.000 0.474 42 F N 1.293 121.274 119.950 0.052 0.000 2.154 42 F HA -0.076 4.454 4.527 0.004 0.000 0.301 42 F C 2.288 178.004 175.800 -0.139 0.000 1.087 42 F CA 1.207 59.171 58.000 -0.061 0.000 1.274 42 F CB 0.086 39.093 39.000 0.012 0.000 1.009 42 F HN 0.594 nan 8.300 nan 0.000 0.485 43 I N -0.192 120.568 120.570 0.315 0.000 2.530 43 I HA -0.312 3.861 4.170 0.005 0.000 0.257 43 I C 1.586 177.876 176.117 0.289 0.000 1.179 43 I CA 1.466 63.039 61.300 0.456 0.000 1.440 43 I CB -0.408 37.867 38.000 0.458 0.000 1.087 43 I HN 0.063 nan 8.210 nan 0.000 0.440 44 D N 0.501 120.961 120.400 0.100 0.000 2.144 44 D HA -0.189 4.454 4.640 0.005 0.000 0.199 44 D C 2.265 178.495 176.300 -0.116 0.000 0.984 44 D CA 2.014 56.012 54.000 -0.003 0.000 0.834 44 D CB -0.434 40.336 40.800 -0.051 0.000 0.955 44 D HN 0.507 nan 8.370 nan 0.000 0.465 45 T N -1.822 112.551 114.554 -0.302 0.000 2.951 45 T HA -0.153 4.200 4.350 0.005 0.000 0.268 45 T C 1.896 176.402 174.700 -0.323 0.000 1.073 45 T CA 0.631 62.475 62.100 -0.426 0.000 1.134 45 T CB -0.505 67.932 68.868 -0.718 0.000 0.884 45 T HN 0.051 nan 8.240 nan 0.000 0.479 46 Y N 0.002 120.272 120.300 -0.050 0.000 2.314 46 Y HA 0.194 4.747 4.550 0.004 0.000 0.293 46 Y C 2.212 178.025 175.900 -0.145 0.000 1.129 46 Y CA -0.316 57.728 58.100 -0.094 0.000 1.201 46 Y CB -0.840 37.631 38.460 0.018 0.000 0.999 46 Y HN 0.217 nan 8.280 nan 0.000 0.541 47 Y N -0.293 120.087 120.300 0.133 0.000 2.220 47 Y HA -0.139 4.413 4.550 0.003 0.000 0.291 47 Y C 2.746 178.500 175.900 -0.244 0.000 1.129 47 Y CA 1.377 59.517 58.100 0.066 0.000 1.161 47 Y CB -0.218 38.297 38.460 0.092 0.000 0.997 47 Y HN -0.094 nan 8.280 nan 0.000 0.522 48 R N 0.499 120.790 120.500 -0.347 0.000 2.092 48 R HA -0.131 4.213 4.340 0.005 0.000 0.231 48 R C 2.079 178.078 176.300 -0.502 0.000 1.119 48 R CA 1.748 57.341 56.100 -0.846 0.000 0.970 48 R CB -0.543 29.385 30.300 -0.620 0.000 0.864 48 R HN 0.452 nan 8.270 nan 0.000 0.440 49 S N -1.522 114.020 115.700 -0.264 0.000 2.496 49 S HA 0.095 4.568 4.470 0.005 0.000 0.224 49 S C 1.379 175.906 174.600 -0.120 0.000 0.996 49 S CA 0.782 58.883 58.200 -0.165 0.000 0.927 49 S CB 0.268 63.408 63.200 -0.101 0.000 0.774 49 S HN 0.552 nan 8.310 nan 0.000 0.524 50 G N 0.958 109.691 108.800 -0.112 0.000 2.176 50 G HA2 -0.242 3.721 3.960 0.005 0.000 0.232 50 G HA3 -0.242 3.721 3.960 0.005 0.000 0.232 50 G C 0.499 175.317 174.900 -0.135 0.000 0.986 50 G CA 0.270 45.331 45.100 -0.065 0.000 0.643 50 G HN 0.504 nan 8.290 nan 0.000 0.522 51 L N -0.889 120.197 121.223 -0.229 0.000 2.131 51 L HA 0.164 4.507 4.340 0.005 0.000 0.210 51 L C 0.507 176.984 176.870 -0.654 0.000 1.092 51 L CA 1.226 55.787 54.840 -0.465 0.000 0.759 51 L CB -0.010 41.682 42.059 -0.613 0.000 0.903 51 L HN 0.326 nan 8.230 nan 0.000 0.435 52 Y N 0.345 120.484 120.300 -0.269 0.000 2.363 52 Y HA 0.382 4.937 4.550 0.009 0.000 0.325 52 Y C -2.069 173.697 175.900 -0.223 0.000 0.984 52 Y CA -3.808 54.056 58.100 -0.393 0.000 1.248 52 Y CB 0.430 38.347 38.460 -0.904 0.000 1.116 52 Y HN -0.027 nan 8.280 nan 0.000 0.470 53 P HA 0.215 nan 4.420 nan 0.000 0.269 53 P C -0.401 177.042 177.300 0.239 0.000 1.209 53 P CA 0.023 63.208 63.100 0.143 0.000 0.776 53 P CB 1.478 33.233 31.700 0.092 0.000 0.876 54 A N 4.648 127.599 122.820 0.217 0.000 2.264 54 A HA 0.507 4.830 4.320 0.005 0.000 0.304 54 A C -0.997 176.571 177.584 -0.027 0.000 1.100 54 A CA -1.268 50.830 52.037 0.100 0.000 0.839 54 A CB -0.494 18.498 19.000 -0.013 0.000 1.121 54 A HN 0.463 nan 8.150 nan 0.000 0.496 55 P HA 0.095 nan 4.420 nan 0.000 0.229 55 P C -0.418 176.919 177.300 0.061 0.000 1.160 55 P CA 1.037 64.102 63.100 -0.059 0.000 0.777 55 P CB -0.251 31.419 31.700 -0.050 0.000 0.814 56 F N -2.588 117.354 119.950 -0.012 0.000 2.799 56 F HA 0.540 5.069 4.527 0.004 0.000 0.316 56 F C -2.099 173.646 175.800 -0.092 0.000 1.155 56 F CA -1.762 56.217 58.000 -0.035 0.000 0.916 56 F CB 0.263 39.241 39.000 -0.035 0.000 1.294 56 F HN -0.390 nan 8.300 nan 0.000 0.447 57 L N 2.908 124.252 121.223 0.201 0.000 2.362 57 L HA 0.681 5.024 4.340 0.005 0.000 0.271 57 L C -2.222 174.711 176.870 0.106 0.000 1.002 57 L CA -1.829 53.038 54.840 0.045 0.000 0.818 57 L CB 2.139 44.207 42.059 0.016 0.000 1.298 57 L HN 0.582 nan 8.230 nan 0.000 0.420 58 P HA 0.136 nan 4.420 nan 0.000 0.271 58 P C -0.892 176.299 177.300 -0.182 0.000 1.218 58 P CA -0.262 62.777 63.100 -0.102 0.000 0.780 58 P CB 1.704 33.367 31.700 -0.062 0.000 0.901 59 S N 0.503 115.835 115.700 -0.614 0.000 2.532 59 S HA 0.659 5.132 4.470 0.005 0.000 0.301 59 S C 0.350 174.560 174.600 -0.649 0.000 1.083 59 S CA -0.455 57.306 58.200 -0.733 0.000 1.025 59 S CB 1.001 63.605 63.200 -0.993 0.000 1.056 59 S HN 0.650 nan 8.310 nan 0.000 0.494 60 G N 1.888 110.444 108.800 -0.407 0.000 2.588 60 G HA2 0.568 4.531 3.960 0.005 0.000 0.278 60 G HA3 0.568 4.531 3.960 0.005 0.000 0.278 60 G C -1.011 173.750 174.900 -0.231 0.000 1.307 60 G CA -0.476 44.450 45.100 -0.290 0.000 1.016 60 G HN 0.778 nan 8.290 nan 0.000 0.503 61 L N -1.546 119.535 121.223 -0.237 0.000 2.540 61 L HA 0.636 4.980 4.340 0.005 0.000 0.256 61 L C 0.124 176.679 176.870 -0.526 0.000 1.001 61 L CA 0.045 54.664 54.840 -0.367 0.000 0.843 61 L CB 2.051 43.838 42.059 -0.454 0.000 1.436 61 L HN 1.416 nan 8.230 nan 0.000 0.410 62 G N 1.367 109.868 108.800 -0.497 0.000 2.785 62 G HA2 0.178 4.142 3.960 0.005 0.000 0.686 62 G HA3 0.178 4.142 3.960 0.005 0.000 0.686 62 G C -0.339 174.515 174.900 -0.076 0.000 1.155 62 G CA -0.090 44.889 45.100 -0.202 0.000 0.760 62 G HN 1.251 nan 8.290 nan 0.000 0.624 63 A N 1.150 124.002 122.820 0.054 0.000 2.635 63 A HA 0.690 5.013 4.320 0.005 0.000 0.279 63 A C 0.408 178.159 177.584 0.277 0.000 1.122 63 A CA 1.188 53.312 52.037 0.146 0.000 0.965 63 A CB 0.418 19.476 19.000 0.097 0.000 1.221 63 A HN 1.155 nan 8.150 nan 0.000 0.566 64 E N -0.210 120.095 120.200 0.176 0.000 2.272 64 E HA 0.607 4.960 4.350 0.005 0.000 0.269 64 E C -0.240 176.189 176.600 -0.285 0.000 0.877 64 E CA -0.315 56.064 56.400 -0.035 0.000 0.755 64 E CB 1.903 31.616 29.700 0.021 0.000 1.192 64 E HN 0.425 nan 8.360 nan 0.000 0.422 65 G N 1.317 109.576 108.800 -0.902 0.000 2.441 65 G HA2 0.644 4.607 3.960 0.005 0.000 0.294 65 G HA3 0.644 4.607 3.960 0.005 0.000 0.294 65 G C -1.780 172.692 174.900 -0.714 0.000 1.393 65 G CA -0.196 44.476 45.100 -0.713 0.000 0.796 65 G HN 0.708 nan 8.290 nan 0.000 0.494 66 A N -1.270 121.407 122.820 -0.238 0.000 2.547 66 A HA 1.077 5.400 4.320 0.005 0.000 0.297 66 A C 0.059 177.532 177.584 -0.186 0.000 1.056 66 A CA 0.537 52.556 52.037 -0.031 0.000 0.688 66 A CB 1.581 20.690 19.000 0.182 0.000 1.282 66 A HN 2.526 nan 8.150 nan 0.000 0.400 67 G N -0.678 107.975 108.800 -0.245 0.000 2.500 67 G HA2 0.583 4.547 3.960 0.005 0.000 0.299 67 G HA3 0.583 4.547 3.960 0.005 0.000 0.299 67 G C -1.642 173.074 174.900 -0.306 0.000 1.242 67 G CA 0.091 44.789 45.100 -0.669 0.000 0.859 67 G HN 1.310 nan 8.290 nan 0.000 0.481 68 V N 0.485 120.275 119.914 -0.207 0.000 2.472 68 V HA 0.505 4.628 4.120 0.005 0.000 0.290 68 V C 0.471 176.569 176.094 0.006 0.000 1.037 68 V CA -0.699 61.601 62.300 0.000 0.000 0.908 68 V CB 1.539 33.379 31.823 0.028 0.000 0.985 68 V HN 0.578 nan 8.190 nan 0.000 0.454 69 V N 3.885 123.820 119.914 0.035 0.000 2.529 69 V HA 0.074 4.197 4.120 0.005 0.000 0.292 69 V C 1.079 177.183 176.094 0.017 0.000 1.028 69 V CA 0.538 62.844 62.300 0.010 0.000 1.074 69 V CB 0.931 32.773 31.823 0.033 0.000 0.958 69 V HN 1.082 nan 8.190 nan 0.000 0.481 70 E N 3.154 123.354 120.200 0.000 0.000 2.330 70 E HA 0.436 4.789 4.350 0.005 0.000 0.200 70 E C 0.484 177.086 176.600 0.003 0.000 0.922 70 E CA 0.625 57.027 56.400 0.003 0.000 0.935 70 E CB 0.803 30.500 29.700 -0.004 0.000 0.917 70 E HN 0.844 nan 8.360 nan 0.000 0.491 71 A N 0.258 123.075 122.820 -0.005 0.000 2.572 71 A HA 0.653 4.977 4.320 0.005 0.000 0.295 71 A C -1.445 176.139 177.584 -0.000 0.000 1.072 71 A CA -0.566 51.469 52.037 -0.002 0.000 0.691 71 A CB 2.144 21.136 19.000 -0.013 0.000 1.291 71 A HN 0.007 nan 8.150 nan 0.000 0.404 72 V N 0.525 120.448 119.914 0.014 0.000 2.789 72 V HA 0.687 4.810 4.120 0.005 0.000 0.311 72 V C 0.905 177.013 176.094 0.022 0.000 1.073 72 V CA -0.059 62.258 62.300 0.029 0.000 0.921 72 V CB 2.143 34.005 31.823 0.066 0.000 1.009 72 V HN 1.451 nan 8.190 nan 0.000 0.426 73 G N 1.256 110.070 108.800 0.023 0.000 2.594 73 G HA2 0.215 4.179 3.960 0.005 0.000 0.243 73 G HA3 0.215 4.179 3.960 0.005 0.000 0.243 73 G C 0.420 175.335 174.900 0.024 0.000 1.229 73 G CA -0.147 44.963 45.100 0.017 0.000 0.843 73 G HN 0.769 nan 8.290 nan 0.000 0.578 74 D N 0.014 120.424 120.400 0.016 0.000 2.218 74 D HA -0.079 4.565 4.640 0.005 0.000 0.204 74 D C 1.982 178.294 176.300 0.020 0.000 0.976 74 D CA 1.102 55.112 54.000 0.016 0.000 0.853 74 D CB 0.249 41.055 40.800 0.010 0.000 0.939 74 D HN 0.678 nan 8.370 nan 0.000 0.481 75 E N -0.161 120.053 120.200 0.022 0.000 2.479 75 E HA 0.072 4.426 4.350 0.005 0.000 0.193 75 E C -0.138 176.482 176.600 0.034 0.000 1.049 75 E CA -0.127 56.287 56.400 0.024 0.000 0.870 75 E CB 1.000 30.713 29.700 0.020 0.000 0.944 75 E HN 0.004 nan 8.360 nan 0.000 0.492 76 V N 1.722 121.666 119.914 0.049 0.000 2.461 76 V HA 0.033 4.156 4.120 0.005 0.000 0.275 76 V C 1.187 177.315 176.094 0.056 0.000 1.047 76 V CA 0.539 62.885 62.300 0.076 0.000 0.955 76 V CB 1.331 33.230 31.823 0.125 0.000 0.988 76 V HN 0.286 nan 8.190 nan 0.000 0.471 77 T N 1.185 115.756 114.554 0.027 0.000 2.966 77 T HA 0.126 4.479 4.350 0.005 0.000 0.254 77 T C 1.486 176.144 174.700 -0.071 0.000 0.961 77 T CA -0.285 61.810 62.100 -0.008 0.000 0.915 77 T CB 0.072 68.930 68.868 -0.017 0.000 1.186 77 T HN 0.449 nan 8.240 nan 0.000 0.505 78 R N 0.146 120.552 120.500 -0.158 0.000 2.115 78 R HA 0.236 4.579 4.340 0.005 0.000 0.230 78 R C -0.382 175.566 176.300 -0.587 0.000 1.111 78 R CA 0.877 56.709 56.100 -0.447 0.000 0.976 78 R CB -0.116 29.737 30.300 -0.744 0.000 0.870 78 R HN 0.358 nan 8.270 nan 0.000 0.445 79 F N 0.568 120.534 119.950 0.026 0.000 2.538 79 F HA 0.376 4.903 4.527 -0.001 0.000 0.325 79 F C -0.020 175.795 175.800 0.024 0.000 1.066 79 F CA -1.144 56.874 58.000 0.030 0.000 0.946 79 F CB 1.513 40.534 39.000 0.035 0.000 1.199 79 F HN -0.216 nan 8.300 nan 0.000 0.473 80 K N -0.042 120.490 120.400 0.220 0.000 2.482 80 K HA 0.749 5.072 4.320 0.005 0.000 0.257 80 K C -1.074 175.596 176.600 0.117 0.000 0.969 80 K CA -1.216 55.148 56.287 0.128 0.000 0.842 80 K CB 2.026 34.574 32.500 0.080 0.000 1.359 80 K HN 0.527 nan 8.250 nan 0.000 0.441 81 V N -0.470 119.491 119.914 0.079 0.000 2.752 81 V HA 0.305 4.428 4.120 0.005 0.000 0.306 81 V C 1.054 177.190 176.094 0.070 0.000 1.099 81 V CA 1.155 63.493 62.300 0.063 0.000 1.240 81 V CB -0.345 31.504 31.823 0.043 0.000 0.887 81 V HN 1.226 nan 8.190 nan 0.000 0.499 82 G N 2.450 111.293 108.800 0.072 0.000 2.258 82 G HA2 -0.211 3.752 3.960 0.005 0.000 0.233 82 G HA3 -0.211 3.752 3.960 0.005 0.000 0.233 82 G C -0.047 174.918 174.900 0.109 0.000 1.006 82 G CA 0.148 45.297 45.100 0.081 0.000 0.620 82 G HN 0.913 nan 8.290 nan 0.000 0.511 83 D N 1.364 121.841 120.400 0.128 0.000 2.488 83 D HA 0.294 4.938 4.640 0.005 0.000 0.238 83 D C 0.957 177.366 176.300 0.183 0.000 1.138 83 D CA 0.311 54.410 54.000 0.165 0.000 0.873 83 D CB 0.393 41.342 40.800 0.248 0.000 1.183 83 D HN 0.384 nan 8.370 nan 0.000 0.458 84 R N 1.501 122.121 120.500 0.199 0.000 2.196 84 R HA 0.347 4.690 4.340 0.005 0.000 0.340 84 R C -0.032 176.421 176.300 0.255 0.000 1.043 84 R CA -0.600 55.675 56.100 0.292 0.000 0.883 84 R CB 0.816 31.242 30.300 0.211 0.000 1.078 84 R HN 0.251 nan 8.270 nan 0.000 0.462 85 V N -0.845 119.228 119.914 0.264 0.000 3.126 85 V HA 1.012 5.135 4.120 0.005 0.000 0.314 85 V C -0.523 175.713 176.094 0.236 0.000 1.138 85 V CA -1.049 61.373 62.300 0.203 0.000 1.034 85 V CB 2.036 33.891 31.823 0.054 0.000 1.075 85 V HN 0.769 nan 8.190 nan 0.000 0.442 86 A N 1.175 124.135 122.820 0.233 0.000 2.587 86 A HA 1.020 5.343 4.320 0.005 0.000 0.293 86 A C -1.401 176.346 177.584 0.271 0.000 1.087 86 A CA -0.553 51.598 52.037 0.191 0.000 0.692 86 A CB 1.941 21.071 19.000 0.216 0.000 1.291 86 A HN 2.199 nan 8.150 nan 0.000 0.407 87 Y N -2.256 118.141 120.300 0.162 0.000 2.581 87 Y HA 0.719 5.270 4.550 0.003 0.000 0.337 87 Y C 0.327 176.315 175.900 0.146 0.000 1.108 87 Y CA -0.509 57.679 58.100 0.147 0.000 1.033 87 Y CB 1.334 39.866 38.460 0.120 0.000 1.318 87 Y HN 0.925 nan 8.280 nan 0.000 0.459 88 G N 0.307 109.261 108.800 0.256 0.000 3.815 88 G HA2 0.431 4.394 3.960 0.005 0.000 0.265 88 G HA3 0.431 4.394 3.960 0.005 0.000 0.265 88 G C -0.475 174.554 174.900 0.214 0.000 1.026 88 G CA 0.304 45.513 45.100 0.181 0.000 0.868 88 G HN 1.009 nan 8.290 nan 0.000 0.476 89 T N -3.154 111.554 114.554 0.257 0.000 2.816 89 T HA 0.839 5.192 4.350 0.005 0.000 0.299 89 T C 0.083 174.895 174.700 0.185 0.000 1.230 89 T CA 0.009 62.224 62.100 0.193 0.000 1.007 89 T CB 2.500 71.460 68.868 0.154 0.000 1.289 89 T HN 1.667 nan 8.240 nan 0.000 0.508 90 G N 0.885 109.756 108.800 0.119 0.000 2.331 90 G HA2 0.309 4.272 3.960 0.005 0.000 0.479 90 G HA3 0.309 4.272 3.960 0.005 0.000 0.479 90 G C -2.957 171.976 174.900 0.056 0.000 1.262 90 G CA -0.406 44.741 45.100 0.079 0.000 1.029 90 G HN 0.901 nan 8.290 nan 0.000 0.487 91 P HA 0.486 nan 4.420 nan 0.000 0.272 91 P C 0.381 177.691 177.300 0.017 0.000 1.240 91 P CA -0.376 62.731 63.100 0.012 0.000 0.791 91 P CB 0.564 32.273 31.700 0.016 0.000 0.978 92 L N 0.004 121.160 121.223 -0.113 0.000 2.467 92 L HA 0.350 4.693 4.340 0.005 0.000 0.270 92 L C 1.690 178.499 176.870 -0.102 0.000 1.205 92 L CA 1.062 55.779 54.840 -0.204 0.000 0.828 92 L CB -0.136 41.721 42.059 -0.338 0.000 1.101 92 L HN 0.899 nan 8.230 nan 0.000 0.479 93 G N 0.404 109.068 108.800 -0.227 0.000 2.370 93 G HA2 -0.151 3.812 3.960 0.005 0.000 0.174 93 G HA3 -0.151 3.812 3.960 0.005 0.000 0.174 93 G C 0.808 175.410 174.900 -0.496 0.000 1.002 93 G CA 0.228 45.180 45.100 -0.247 0.000 0.730 93 G HN 0.791 nan 8.290 nan 0.000 0.497 94 A N -0.062 122.439 122.820 -0.530 0.000 1.978 94 A HA 0.130 4.454 4.320 0.005 0.000 0.220 94 A C 1.291 178.932 177.584 0.095 0.000 1.170 94 A CA 1.344 53.243 52.037 -0.231 0.000 0.636 94 A CB -0.495 18.560 19.000 0.092 0.000 0.810 94 A HN 0.638 nan 8.150 nan 0.000 0.448 95 Y N 1.649 121.876 120.300 -0.120 0.000 2.937 95 Y HA 0.322 4.875 4.550 0.005 0.000 0.364 95 Y C 0.368 176.249 175.900 -0.032 0.000 1.164 95 Y CA -0.446 57.628 58.100 -0.044 0.000 2.025 95 Y CB -0.995 37.447 38.460 -0.029 0.000 2.155 95 Y HN 0.160 nan 8.280 nan 0.000 0.409 96 S N -1.256 114.518 115.700 0.123 0.000 2.625 96 S HA 0.249 4.722 4.470 0.005 0.000 0.271 96 S C 0.647 175.354 174.600 0.179 0.000 1.161 96 S CA -1.055 57.227 58.200 0.137 0.000 0.820 96 S CB 1.787 65.043 63.200 0.093 0.000 1.137 96 S HN 0.420 nan 8.310 nan 0.000 0.470 97 E N 0.006 120.341 120.200 0.225 0.000 2.216 97 E HA 0.080 4.433 4.350 0.005 0.000 0.192 97 E C -0.310 176.386 176.600 0.159 0.000 0.988 97 E CA 0.799 57.299 56.400 0.166 0.000 0.834 97 E CB 0.288 30.077 29.700 0.149 0.000 0.772 97 E HN 0.266 nan 8.360 nan 0.000 0.479 98 V N 0.901 120.960 119.914 0.243 0.000 2.623 98 V HA 0.229 4.352 4.120 0.005 0.000 0.304 98 V C -1.192 175.098 176.094 0.327 0.000 1.054 98 V CA -0.938 61.490 62.300 0.214 0.000 0.882 98 V CB 1.550 33.447 31.823 0.123 0.000 1.002 98 V HN 0.128 nan 8.190 nan 0.000 0.424 99 H N 3.287 122.417 119.070 0.100 0.000 2.529 99 H HA 0.773 5.332 4.556 0.005 0.000 0.348 99 H C -1.315 173.987 175.328 -0.043 0.000 1.079 99 H CA -0.579 55.493 56.048 0.040 0.000 1.198 99 H CB 2.056 31.819 29.762 0.000 0.000 1.521 99 H HN 0.394 nan 8.280 nan 0.000 0.514 100 V N 7.536 127.225 119.914 -0.374 0.000 2.417 100 V HA 0.444 4.567 4.120 0.005 0.000 0.291 100 V C -0.287 175.464 176.094 -0.572 0.000 1.024 100 V CA -0.581 61.501 62.300 -0.364 0.000 0.861 100 V CB 0.869 32.612 31.823 -0.132 0.000 0.985 100 V HN 0.742 nan 8.190 nan 0.000 0.436 101 L N 3.187 124.118 121.223 -0.486 0.000 2.568 101 L HA 0.816 5.159 4.340 0.005 0.000 0.257 101 L C -3.089 173.649 176.870 -0.221 0.000 1.024 101 L CA -2.416 52.190 54.840 -0.390 0.000 0.854 101 L CB 2.266 44.005 42.059 -0.533 0.000 1.460 101 L HN 0.266 nan 8.230 nan 0.000 0.409 102 P HA 0.050 nan 4.420 nan 0.000 0.266 102 P C 0.076 177.354 177.300 -0.038 0.000 1.195 102 P CA -0.027 63.040 63.100 -0.054 0.000 0.768 102 P CB 0.570 32.259 31.700 -0.018 0.000 0.838 103 E N 2.727 122.942 120.200 0.026 0.000 2.333 103 E HA -0.207 4.146 4.350 0.005 0.000 0.198 103 E C 1.416 178.134 176.600 0.197 0.000 1.007 103 E CA 1.149 57.625 56.400 0.126 0.000 0.845 103 E CB -0.562 29.309 29.700 0.285 0.000 0.766 103 E HN 0.397 nan 8.360 nan 0.000 0.507 104 A N 1.388 124.282 122.820 0.123 0.000 2.067 104 A HA -0.132 4.191 4.320 0.005 0.000 0.219 104 A C 1.427 179.087 177.584 0.128 0.000 1.158 104 A CA 1.401 53.512 52.037 0.124 0.000 0.661 104 A CB -0.471 18.578 19.000 0.081 0.000 0.801 104 A HN 0.321 nan 8.150 nan 0.000 0.452 105 N N -1.268 117.490 118.700 0.096 0.000 2.280 105 N HA 0.247 4.990 4.740 0.005 0.000 0.192 105 N C -0.592 175.020 175.510 0.169 0.000 1.109 105 N CA -0.032 53.089 53.050 0.119 0.000 0.855 105 N CB 0.334 38.866 38.487 0.075 0.000 0.974 105 N HN 0.247 nan 8.380 nan 0.000 0.482 106 L N 0.708 122.021 121.223 0.149 0.000 2.344 106 L HA 0.540 4.883 4.340 0.005 0.000 0.272 106 L C -0.255 176.826 176.870 0.353 0.000 1.035 106 L CA -1.278 53.654 54.840 0.153 0.000 0.807 106 L CB 1.630 43.515 42.059 -0.290 0.000 1.237 106 L HN -0.080 nan 8.230 nan 0.000 0.442 107 V N -0.715 119.406 119.914 0.344 0.000 2.668 107 V HA 0.546 4.669 4.120 0.005 0.000 0.304 107 V C -0.401 175.894 176.094 0.335 0.000 1.071 107 V CA -1.129 61.397 62.300 0.376 0.000 0.894 107 V CB 1.437 33.470 31.823 0.350 0.000 1.008 107 V HN 0.638 nan 8.190 nan 0.000 0.425 108 K N 4.259 124.870 120.400 0.351 0.000 2.401 108 K HA 0.455 4.778 4.320 0.005 0.000 0.278 108 K C -0.585 176.048 176.600 0.055 0.000 1.018 108 K CA -0.147 56.293 56.287 0.255 0.000 0.981 108 K CB 0.966 33.584 32.500 0.197 0.000 0.933 108 K HN 0.666 nan 8.250 nan 0.000 0.477 109 L N 2.609 123.831 121.223 -0.003 0.000 2.326 109 L HA 0.252 4.595 4.340 0.005 0.000 0.278 109 L C 0.395 177.159 176.870 -0.177 0.000 1.092 109 L CA -0.632 54.090 54.840 -0.197 0.000 0.810 109 L CB 1.393 43.357 42.059 -0.159 0.000 1.153 109 L HN 0.716 nan 8.230 nan 0.000 0.439 110 A N 1.817 124.482 122.820 -0.258 0.000 2.425 110 A HA 0.085 4.408 4.320 0.005 0.000 0.249 110 A C 0.740 178.229 177.584 -0.159 0.000 1.084 110 A CA -0.471 51.466 52.037 -0.166 0.000 0.781 110 A CB 0.194 19.101 19.000 -0.154 0.000 1.019 110 A HN 0.838 nan 8.150 nan 0.000 0.490 111 D N 1.373 121.705 120.400 -0.112 0.000 2.203 111 D HA -0.176 4.467 4.640 0.005 0.000 0.199 111 D C 2.181 178.403 176.300 -0.130 0.000 0.997 111 D CA 2.138 56.069 54.000 -0.115 0.000 0.863 111 D CB -0.167 40.588 40.800 -0.075 0.000 0.928 111 D HN 0.681 nan 8.370 nan 0.000 0.458 112 S N -0.564 115.068 115.700 -0.113 0.000 2.515 112 S HA -0.042 4.431 4.470 0.005 0.000 0.231 112 S C 0.918 175.451 174.600 -0.112 0.000 0.987 112 S CA -0.207 57.935 58.200 -0.097 0.000 0.936 112 S CB 0.043 63.202 63.200 -0.068 0.000 0.766 112 S HN 0.101 nan 8.310 nan 0.000 0.528 113 V N 3.134 122.951 119.914 -0.162 0.000 2.370 113 V HA 0.613 4.736 4.120 0.005 0.000 0.283 113 V C 0.186 176.149 176.094 -0.217 0.000 1.023 113 V CA -0.552 61.654 62.300 -0.156 0.000 0.857 113 V CB 1.265 32.965 31.823 -0.206 0.000 0.985 113 V HN 0.583 nan 8.190 nan 0.000 0.443 114 S N 5.821 121.423 115.700 -0.164 0.000 2.614 114 S HA 0.345 4.818 4.470 0.005 0.000 0.265 114 S C 0.732 175.240 174.600 -0.154 0.000 1.303 114 S CA -0.199 57.863 58.200 -0.231 0.000 1.000 114 S CB 0.726 63.864 63.200 -0.103 0.000 0.935 114 S HN 0.580 nan 8.310 nan 0.000 0.551 115 F N 0.898 120.853 119.950 0.008 0.000 2.269 115 F HA 0.067 4.596 4.527 0.003 0.000 0.301 115 F C 2.335 178.145 175.800 0.017 0.000 1.082 115 F CA 1.155 59.162 58.000 0.012 0.000 1.360 115 F CB -1.037 37.971 39.000 0.013 0.000 1.041 115 F HN 0.607 nan 8.300 nan 0.000 0.512 116 E N -0.104 120.206 120.200 0.182 0.000 2.107 116 E HA -0.172 4.181 4.350 0.005 0.000 0.191 116 E C 2.131 178.787 176.600 0.094 0.000 0.982 116 E CA 1.039 57.508 56.400 0.115 0.000 0.809 116 E CB -0.353 29.395 29.700 0.080 0.000 0.756 116 E HN 0.461 nan 8.360 nan 0.000 0.459 117 Q N 0.192 120.043 119.800 0.085 0.000 2.046 117 Q HA -0.102 4.241 4.340 0.005 0.000 0.200 117 Q C 2.302 178.384 176.000 0.137 0.000 0.975 117 Q CA 1.345 57.202 55.803 0.091 0.000 0.836 117 Q CB -0.223 28.560 28.738 0.076 0.000 0.896 117 Q HN 0.305 nan 8.270 nan 0.000 0.428 118 A N 1.245 124.167 122.820 0.170 0.000 1.877 118 A HA -0.126 4.198 4.320 0.005 0.000 0.216 118 A C 2.289 179.957 177.584 0.141 0.000 1.186 118 A CA 1.652 53.827 52.037 0.231 0.000 0.620 118 A CB -0.810 18.330 19.000 0.234 0.000 0.822 118 A HN 0.397 nan 8.150 nan 0.000 0.443 119 A N -0.806 122.073 122.820 0.098 0.000 2.121 119 A HA 0.295 4.618 4.320 0.005 0.000 0.218 119 A C 2.194 179.806 177.584 0.048 0.000 1.154 119 A CA 1.729 53.788 52.037 0.037 0.000 0.679 119 A CB -0.545 18.470 19.000 0.025 0.000 0.795 119 A HN 1.012 nan 8.150 nan 0.000 0.458 120 A N -1.942 120.919 122.820 0.069 0.000 2.169 120 A HA 0.440 4.763 4.320 0.005 0.000 0.210 120 A C 1.779 179.403 177.584 0.067 0.000 1.168 120 A CA 0.828 52.905 52.037 0.067 0.000 0.813 120 A CB -0.097 18.943 19.000 0.067 0.000 0.861 120 A HN 0.383 nan 8.150 nan 0.000 0.481 121 L N -1.864 119.402 121.223 0.072 0.000 2.433 121 L HA 0.202 4.545 4.340 0.005 0.000 0.200 121 L C 2.094 178.978 176.870 0.023 0.000 1.059 121 L CA 0.772 55.640 54.840 0.047 0.000 0.835 121 L CB -0.506 41.578 42.059 0.041 0.000 1.076 121 L HN 0.175 nan 8.230 nan 0.000 0.481 122 M N -0.304 119.321 119.600 0.040 0.000 4.612 122 M HA -0.367 4.116 4.480 0.005 0.000 0.307 122 M C 2.321 178.644 176.300 0.037 0.000 1.003 122 M CA 2.252 57.572 55.300 0.032 0.000 1.036 122 M CB -1.538 31.102 32.600 0.067 0.000 1.189 122 M HN 0.296 nan 8.290 nan 0.000 0.728 123 L N -0.613 120.650 121.223 0.066 0.000 1.989 123 L HA -0.286 4.057 4.340 0.005 0.000 0.211 123 L C 2.369 179.291 176.870 0.086 0.000 1.071 123 L CA 1.851 56.748 54.840 0.096 0.000 0.749 123 L CB -0.318 41.811 42.059 0.116 0.000 0.890 123 L HN 0.311 nan 8.230 nan 0.000 0.431 124 K N -0.209 120.238 120.400 0.078 0.000 2.097 124 K HA -0.085 4.238 4.320 0.005 0.000 0.206 124 K C 1.874 178.482 176.600 0.014 0.000 1.049 124 K CA 1.267 57.592 56.287 0.063 0.000 0.933 124 K CB -0.696 31.853 32.500 0.081 0.000 0.717 124 K HN 0.510 nan 8.250 nan 0.000 0.442 125 G N 0.300 109.116 108.800 0.026 0.000 2.402 125 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 125 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 125 G C 1.408 176.318 174.900 0.016 0.000 1.162 125 G CA 0.529 45.660 45.100 0.052 0.000 0.777 125 G HN 0.154 nan 8.290 nan 0.000 0.539 126 L N 0.548 121.771 121.223 0.000 0.000 2.141 126 L HA -0.066 4.277 4.340 0.005 0.000 0.209 126 L C 3.127 179.974 176.870 -0.037 0.000 1.094 126 L CA 1.348 56.199 54.840 0.018 0.000 0.763 126 L CB -0.554 41.557 42.059 0.086 0.000 0.908 126 L HN 0.177 nan 8.230 nan 0.000 0.437 127 T N -0.757 113.732 114.554 -0.108 0.000 2.737 127 T HA -0.130 4.223 4.350 0.005 0.000 0.265 127 T C 2.004 176.225 174.700 -0.798 0.000 1.038 127 T CA 1.158 63.008 62.100 -0.417 0.000 1.144 127 T CB -0.139 68.595 68.868 -0.223 0.000 0.866 127 T HN 0.044 nan 8.240 nan 0.000 0.434 128 V N 1.867 121.462 119.914 -0.532 0.000 2.407 128 V HA -0.167 3.956 4.120 0.005 0.000 0.248 128 V C 2.767 178.295 176.094 -0.943 0.000 1.055 128 V CA 1.488 63.397 62.300 -0.651 0.000 1.049 128 V CB -0.621 30.967 31.823 -0.390 0.000 0.662 128 V HN 0.414 nan 8.190 nan 0.000 0.455 129 Q N 0.284 119.550 119.800 -0.890 0.000 2.030 129 Q HA -0.244 4.099 4.340 0.005 0.000 0.204 129 Q C 2.366 178.044 176.000 -0.537 0.000 0.986 129 Q CA 2.707 57.943 55.803 -0.946 0.000 0.843 129 Q CB -0.454 28.055 28.738 -0.381 0.000 0.904 129 Q HN 0.868 nan 8.270 nan 0.000 0.420 130 Y N -0.580 119.481 120.300 -0.398 0.000 2.314 130 Y HA -0.002 4.557 4.550 0.014 0.000 0.293 130 Y C 2.017 177.661 175.900 -0.426 0.000 1.129 130 Y CA 0.698 58.573 58.100 -0.375 0.000 1.201 130 Y CB -0.868 37.300 38.460 -0.486 0.000 0.999 130 Y HN 0.008 nan 8.280 nan 0.000 0.541 131 L N 0.114 120.827 121.223 -0.850 0.000 2.017 131 L HA -0.156 4.187 4.340 0.005 0.000 0.208 131 L C 2.275 178.981 176.870 -0.273 0.000 1.073 131 L CA 1.397 55.894 54.840 -0.573 0.000 0.745 131 L CB -0.428 41.102 42.059 -0.881 0.000 0.894 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 L N -1.329 119.609 121.223 -0.475 0.000 2.477 132 L HA 0.035 4.378 4.340 0.005 0.000 0.220 132 L C 2.289 179.053 176.870 -0.177 0.000 1.106 132 L CA 0.111 54.760 54.840 -0.318 0.000 0.851 132 L CB -0.174 41.560 42.059 -0.542 0.000 0.994 132 L HN 0.217 nan 8.230 nan 0.000 0.462 133 R N -0.629 119.750 120.500 -0.202 0.000 2.287 133 R HA 0.161 4.504 4.340 0.005 0.000 0.197 133 R C 1.520 177.828 176.300 0.014 0.000 0.900 133 R CA 0.377 56.428 56.100 -0.082 0.000 1.052 133 R CB 0.344 30.588 30.300 -0.094 0.000 1.117 133 R HN 0.406 nan 8.270 nan 0.000 0.568 134 Q N -0.614 119.225 119.800 0.065 0.000 2.580 134 Q HA 0.161 4.504 4.340 0.005 0.000 0.239 134 Q C 1.537 177.689 176.000 0.254 0.000 0.873 134 Q CA 0.734 56.650 55.803 0.189 0.000 0.951 134 Q CB 0.339 29.290 28.738 0.355 0.000 1.172 134 Q HN 0.032 nan 8.270 nan 0.000 0.616 135 T N 0.342 115.047 114.554 0.252 0.000 2.720 135 T HA -0.162 4.191 4.350 0.005 0.000 0.268 135 T C -0.191 174.671 174.700 0.269 0.000 1.037 135 T CA 1.453 63.725 62.100 0.287 0.000 1.144 135 T CB -0.113 68.903 68.868 0.247 0.000 0.864 135 T HN 0.218 nan 8.240 nan 0.000 0.444 136 Y N 0.893 121.254 120.300 0.102 0.000 2.287 136 Y HA 0.309 4.862 4.550 0.005 0.000 0.325 136 Y C -1.025 174.911 175.900 0.060 0.000 1.139 136 Y CA -1.088 57.046 58.100 0.056 0.000 1.167 136 Y CB 0.793 39.262 38.460 0.015 0.000 1.158 136 Y HN -0.069 nan 8.280 nan 0.000 0.434 137 Q N 5.578 125.234 119.800 -0.240 0.000 2.442 137 Q HA 0.189 4.532 4.340 0.005 0.000 0.244 137 Q C 0.233 176.157 176.000 -0.126 0.000 1.302 137 Q CA -0.233 55.485 55.803 -0.143 0.000 0.889 137 Q CB 0.179 28.825 28.738 -0.155 0.000 1.578 137 Q HN 0.556 nan 8.270 nan 0.000 0.526 138 V N 0.436 120.415 119.914 0.109 0.000 2.599 138 V HA 0.109 4.232 4.120 0.005 0.000 0.300 138 V C 0.074 176.214 176.094 0.077 0.000 1.034 138 V CA -0.228 62.192 62.300 0.200 0.000 1.115 138 V CB 0.516 32.473 31.823 0.223 0.000 0.934 138 V HN 0.339 nan 8.190 nan 0.000 0.485 139 K N 4.405 124.846 120.400 0.068 0.000 2.166 139 K HA 0.605 4.928 4.320 0.005 0.000 0.245 139 K C -2.671 173.942 176.600 0.022 0.000 0.967 139 K CA -2.457 53.845 56.287 0.025 0.000 0.863 139 K CB 1.307 33.806 32.500 -0.001 0.000 1.107 139 K HN 0.452 nan 8.250 nan 0.000 0.436 140 P HA -0.004 nan 4.420 nan 0.000 0.265 140 P C 0.706 177.986 177.300 -0.033 0.000 1.187 140 P CA 1.010 64.103 63.100 -0.011 0.000 0.766 140 P CB 0.357 32.050 31.700 -0.012 0.000 0.820 141 G N 1.249 110.008 108.800 -0.068 0.000 2.267 141 G HA2 -0.268 3.695 3.960 0.005 0.000 0.257 141 G HA3 -0.268 3.695 3.960 0.005 0.000 0.257 141 G C 0.159 174.983 174.900 -0.127 0.000 0.998 141 G CA -0.189 44.846 45.100 -0.109 0.000 0.620 141 G HN 0.575 nan 8.290 nan 0.000 0.529 142 E N 0.280 120.440 120.200 -0.067 0.000 2.392 142 E HA 0.388 4.741 4.350 0.005 0.000 0.264 142 E C 0.320 176.860 176.600 -0.100 0.000 1.024 142 E CA -0.049 56.324 56.400 -0.045 0.000 0.903 142 E CB 0.757 30.489 29.700 0.054 0.000 0.963 142 E HN 0.414 nan 8.360 nan 0.000 0.432 143 I N 5.436 125.940 120.570 -0.111 0.000 2.297 143 I HA 0.254 4.428 4.170 0.005 0.000 0.291 143 I C 0.265 176.370 176.117 -0.021 0.000 1.033 143 I CA -0.329 60.896 61.300 -0.125 0.000 1.253 143 I CB 0.224 38.138 38.000 -0.142 0.000 1.396 143 I HN 0.334 nan 8.210 nan 0.000 0.476 144 I N 4.404 124.996 120.570 0.037 0.000 2.693 144 I HA 0.608 4.781 4.170 0.005 0.000 0.303 144 I C -1.303 174.885 176.117 0.119 0.000 1.025 144 I CA -1.107 60.236 61.300 0.072 0.000 1.086 144 I CB 2.240 40.345 38.000 0.175 0.000 1.268 144 I HN 0.341 nan 8.210 nan 0.000 0.440 145 L N 5.016 126.282 121.223 0.072 0.000 2.295 145 L HA 0.608 4.951 4.340 0.005 0.000 0.285 145 L C -1.664 175.269 176.870 0.105 0.000 1.035 145 L CA -0.080 54.778 54.840 0.030 0.000 0.806 145 L CB 1.294 43.297 42.059 -0.094 0.000 1.214 145 L HN 0.616 nan 8.230 nan 0.000 0.426 146 F N 4.698 124.621 119.950 -0.044 0.000 2.612 146 F HA 0.434 4.963 4.527 0.003 0.000 0.332 146 F C -0.078 175.695 175.800 -0.044 0.000 1.167 146 F CA -0.543 57.485 58.000 0.047 0.000 0.970 146 F CB 0.696 39.732 39.000 0.060 0.000 1.234 146 F HN 0.528 nan 8.300 nan 0.000 0.453 147 H N 3.605 122.777 119.070 0.171 0.000 2.679 147 H HA 0.426 4.985 4.556 0.005 0.000 0.369 147 H C 0.689 176.154 175.328 0.229 0.000 1.178 147 H CA 0.742 56.867 56.048 0.128 0.000 1.419 147 H CB 1.040 30.864 29.762 0.104 0.000 1.458 147 H HN 0.845 nan 8.280 nan 0.000 0.605 148 A N 0.845 123.808 122.820 0.239 0.000 2.362 148 A HA -0.191 4.132 4.320 0.005 0.000 0.290 148 A C 1.530 179.250 177.584 0.226 0.000 1.441 148 A CA 0.796 52.959 52.037 0.210 0.000 0.743 148 A CB -1.819 17.314 19.000 0.222 0.000 1.125 148 A HN 0.881 nan 8.150 nan 0.000 0.378 149 A N -0.204 122.699 122.820 0.139 0.000 2.119 149 A HA 0.389 4.712 4.320 0.005 0.000 0.217 149 A C 2.034 179.679 177.584 0.101 0.000 1.153 149 A CA 1.736 53.834 52.037 0.101 0.000 0.692 149 A CB -0.241 18.784 19.000 0.042 0.000 0.799 149 A HN 2.245 nan 8.150 nan 0.000 0.458 150 A N -0.692 122.211 122.820 0.138 0.000 2.348 150 A HA 0.526 4.849 4.320 0.005 0.000 0.224 150 A C 1.363 179.025 177.584 0.130 0.000 1.227 150 A CA 0.593 52.760 52.037 0.215 0.000 0.885 150 A CB -0.542 18.546 19.000 0.146 0.000 0.933 150 A HN 0.583 nan 8.150 nan 0.000 0.506 151 G N -1.100 107.780 108.800 0.132 0.000 2.525 151 G HA2 0.375 4.338 3.960 0.005 0.000 0.276 151 G HA3 0.375 4.338 3.960 0.005 0.000 0.276 151 G C 1.130 176.111 174.900 0.135 0.000 1.388 151 G CA 0.122 45.300 45.100 0.130 0.000 1.050 151 G HN 0.392 nan 8.290 nan 0.000 0.520 152 G N -1.469 107.418 108.800 0.145 0.000 2.414 152 G HA2 -0.116 3.847 3.960 0.005 0.000 0.215 152 G HA3 -0.116 3.847 3.960 0.005 0.000 0.215 152 G C 1.670 176.641 174.900 0.119 0.000 1.188 152 G CA 1.401 46.581 45.100 0.134 0.000 0.783 152 G HN 0.425 nan 8.290 nan 0.000 0.537 153 V N 1.515 121.524 119.914 0.157 0.000 2.323 153 V HA -0.003 4.121 4.120 0.005 0.000 0.244 153 V C 3.182 179.289 176.094 0.021 0.000 1.041 153 V CA 1.914 64.292 62.300 0.131 0.000 1.025 153 V CB -1.083 30.919 31.823 0.297 0.000 0.656 153 V HN 0.435 nan 8.190 nan 0.000 0.451 154 G N -0.245 108.617 108.800 0.104 0.000 2.476 154 G HA2 -0.288 3.675 3.960 0.005 0.000 0.218 154 G HA3 -0.288 3.675 3.960 0.005 0.000 0.218 154 G C 1.844 176.650 174.900 -0.156 0.000 1.164 154 G CA 1.403 46.456 45.100 -0.078 0.000 0.768 154 G HN 0.510 nan 8.290 nan 0.000 0.560 155 S N 0.195 115.893 115.700 -0.003 0.000 2.383 155 S HA -0.068 4.405 4.470 0.005 0.000 0.229 155 S C 2.199 176.763 174.600 -0.060 0.000 1.030 155 S CA 0.843 59.050 58.200 0.011 0.000 1.002 155 S CB -0.184 63.108 63.200 0.153 0.000 0.829 155 S HN 0.155 nan 8.310 nan 0.000 0.467 156 L N 1.336 122.525 121.223 -0.055 0.000 2.109 156 L HA 0.140 4.483 4.340 0.005 0.000 0.207 156 L C 2.549 179.373 176.870 -0.076 0.000 1.086 156 L CA 1.301 56.122 54.840 -0.032 0.000 0.760 156 L CB -1.464 40.606 42.059 0.018 0.000 0.910 156 L HN 0.286 nan 8.230 nan 0.000 0.437 157 A N -1.583 121.064 122.820 -0.288 0.000 1.933 157 A HA -0.216 4.107 4.320 0.005 0.000 0.218 157 A C 2.496 179.880 177.584 -0.334 0.000 1.175 157 A CA 1.707 53.442 52.037 -0.503 0.000 0.628 157 A CB -1.175 16.988 19.000 -1.395 0.000 0.814 157 A HN 0.507 nan 8.150 nan 0.000 0.444 158 C N -0.823 118.312 119.300 -0.275 0.000 2.432 158 C HA -0.150 4.313 4.460 0.005 0.000 0.277 158 C C 2.927 177.868 174.990 -0.081 0.000 1.249 158 C CA 1.283 60.208 59.018 -0.154 0.000 1.725 158 C CB -1.404 26.260 27.740 -0.126 0.000 2.028 158 C HN 0.683 nan 8.230 nan 0.000 0.477 159 Q N -1.244 118.512 119.800 -0.073 0.000 2.079 159 Q HA -0.204 4.139 4.340 0.005 0.000 0.200 159 Q C 2.289 178.278 176.000 -0.019 0.000 0.974 159 Q CA 1.469 57.237 55.803 -0.059 0.000 0.840 159 Q CB -0.280 28.410 28.738 -0.080 0.000 0.898 159 Q HN 0.779 nan 8.270 nan 0.000 0.430 160 W N 0.969 122.179 121.300 -0.151 0.000 2.381 160 W HA -0.041 4.622 4.660 0.005 0.000 0.301 160 W C 2.228 178.677 176.519 -0.118 0.000 1.205 160 W CA 1.550 58.813 57.345 -0.136 0.000 1.285 160 W CB -0.395 28.962 29.460 -0.172 0.000 1.133 160 W HN 0.156 nan 8.180 nan 0.000 0.521 161 A N 0.491 123.396 122.820 0.142 0.000 1.908 161 A HA -0.269 4.054 4.320 0.005 0.000 0.218 161 A C 2.083 179.701 177.584 0.057 0.000 1.181 161 A CA 2.275 54.353 52.037 0.068 0.000 0.627 161 A CB -0.961 18.038 19.000 -0.001 0.000 0.818 161 A HN 0.321 nan 8.150 nan 0.000 0.445 162 K N -0.310 120.107 120.400 0.029 0.000 2.057 162 K HA -0.084 4.240 4.320 0.005 0.000 0.207 162 K C 2.102 178.704 176.600 0.002 0.000 1.049 162 K CA 1.278 57.572 56.287 0.011 0.000 0.931 162 K CB -0.362 32.135 32.500 -0.006 0.000 0.714 162 K HN 0.348 nan 8.250 nan 0.000 0.440 163 A N 0.750 123.564 122.820 -0.009 0.000 1.978 163 A HA -0.116 4.207 4.320 0.005 0.000 0.220 163 A C 1.812 179.404 177.584 0.013 0.000 1.170 163 A CA 1.150 53.163 52.037 -0.040 0.000 0.636 163 A CB -0.323 18.587 19.000 -0.150 0.000 0.810 163 A HN 0.290 nan 8.150 nan 0.000 0.448 164 L N -1.440 119.829 121.223 0.077 0.000 2.492 164 L HA 0.219 4.562 4.340 0.005 0.000 0.223 164 L C 1.843 178.736 176.870 0.037 0.000 1.132 164 L CA 1.118 56.010 54.840 0.086 0.000 0.850 164 L CB -0.878 41.264 42.059 0.137 0.000 0.966 164 L HN 0.659 nan 8.230 nan 0.000 0.454 165 G N -1.240 107.569 108.800 0.015 0.000 2.143 165 G HA2 -0.213 3.750 3.960 0.005 0.000 0.249 165 G HA3 -0.213 3.750 3.960 0.005 0.000 0.249 165 G C 0.554 175.432 174.900 -0.036 0.000 0.981 165 G CA 0.261 45.353 45.100 -0.013 0.000 0.665 165 G HN 0.672 nan 8.290 nan 0.000 0.528 166 A N -0.293 122.517 122.820 -0.017 0.000 2.271 166 A HA 0.738 5.061 4.320 0.005 0.000 0.288 166 A C 0.461 177.994 177.584 -0.086 0.000 1.094 166 A CA -0.140 51.873 52.037 -0.040 0.000 0.828 166 A CB 0.585 19.597 19.000 0.020 0.000 1.091 166 A HN 0.333 nan 8.150 nan 0.000 0.493 167 K N 1.424 121.718 120.400 -0.177 0.000 2.414 167 K HA 0.339 4.662 4.320 0.005 0.000 0.251 167 K C -1.147 175.460 176.600 0.011 0.000 1.037 167 K CA -0.082 56.046 56.287 -0.264 0.000 0.980 167 K CB 1.178 33.072 32.500 -1.010 0.000 1.280 167 K HN 0.609 nan 8.250 nan 0.000 0.451 168 L N 4.697 126.012 121.223 0.154 0.000 2.290 168 L HA 0.364 4.707 4.340 0.005 0.000 0.284 168 L C -0.599 176.433 176.870 0.269 0.000 1.078 168 L CA -0.424 54.527 54.840 0.185 0.000 0.815 168 L CB 0.446 42.565 42.059 0.099 0.000 1.162 168 L HN 0.548 nan 8.230 nan 0.000 0.435 169 I N 5.804 126.518 120.570 0.241 0.000 2.307 169 I HA 0.291 4.464 4.170 0.005 0.000 0.287 169 I C 0.724 176.880 176.117 0.065 0.000 1.054 169 I CA -0.223 61.179 61.300 0.170 0.000 1.218 169 I CB 0.918 39.019 38.000 0.168 0.000 1.398 169 I HN 0.696 nan 8.210 nan 0.000 0.475 170 G N 3.879 112.696 108.800 0.029 0.000 2.332 170 G HA2 0.481 4.444 3.960 0.005 0.000 0.310 170 G HA3 0.481 4.444 3.960 0.005 0.000 0.310 170 G C 0.028 174.868 174.900 -0.100 0.000 1.123 170 G CA -0.311 44.790 45.100 0.002 0.000 0.873 170 G HN 0.519 nan 8.290 nan 0.000 0.460 171 T N -0.785 113.655 114.554 -0.191 0.000 2.845 171 T HA 0.675 5.028 4.350 0.005 0.000 0.288 171 T C 0.188 174.569 174.700 -0.532 0.000 0.980 171 T CA -0.424 61.416 62.100 -0.433 0.000 1.071 171 T CB 1.446 69.946 68.868 -0.615 0.000 0.941 171 T HN 1.187 nan 8.240 nan 0.000 0.487 172 V N -0.192 119.417 119.914 -0.508 0.000 3.181 172 V HA 0.754 4.877 4.120 0.005 0.000 0.308 172 V C 0.659 176.758 176.094 0.009 0.000 1.214 172 V CA -0.436 61.733 62.300 -0.218 0.000 1.053 172 V CB 1.467 33.265 31.823 -0.042 0.000 1.069 172 V HN 0.994 nan 8.190 nan 0.000 0.441 173 S N -0.332 115.507 115.700 0.230 0.000 2.556 173 S HA 0.437 4.910 4.470 0.005 0.000 0.216 173 S C 0.505 175.218 174.600 0.188 0.000 0.970 173 S CA 0.368 58.753 58.200 0.309 0.000 0.912 173 S CB -0.740 62.627 63.200 0.279 0.000 0.790 173 S HN 2.093 nan 8.310 nan 0.000 0.504 174 S N -0.314 115.466 115.700 0.133 0.000 2.552 174 S HA 0.475 4.948 4.470 0.005 0.000 0.272 174 S C -2.847 171.803 174.600 0.082 0.000 1.150 174 S CA -1.001 57.264 58.200 0.108 0.000 0.849 174 S CB 1.254 64.505 63.200 0.084 0.000 1.113 174 S HN -0.022 nan 8.310 nan 0.000 0.458 175 P HA -0.107 nan 4.420 nan 0.000 0.219 175 P C 0.795 178.124 177.300 0.049 0.000 1.146 175 P CA 1.418 64.552 63.100 0.057 0.000 0.808 175 P CB 0.093 31.824 31.700 0.051 0.000 0.779 176 E N 0.738 120.967 120.200 0.050 0.000 2.047 176 E HA -0.112 4.241 4.350 0.005 0.000 0.191 176 E C 2.115 178.754 176.600 0.065 0.000 0.987 176 E CA 1.294 57.723 56.400 0.048 0.000 0.799 176 E CB -0.632 29.090 29.700 0.037 0.000 0.752 176 E HN 0.301 nan 8.360 nan 0.000 0.449 177 K N 0.271 120.707 120.400 0.061 0.000 2.148 177 K HA -0.016 4.307 4.320 0.005 0.000 0.204 177 K C 2.110 178.771 176.600 0.101 0.000 1.050 177 K CA 0.939 57.271 56.287 0.075 0.000 0.942 177 K CB -0.122 32.413 32.500 0.058 0.000 0.724 177 K HN 0.100 nan 8.250 nan 0.000 0.446 178 A N 1.731 124.588 122.820 0.061 0.000 1.877 178 A HA -0.138 4.185 4.320 0.005 0.000 0.216 178 A C 2.407 180.013 177.584 0.038 0.000 1.186 178 A CA 1.887 53.944 52.037 0.033 0.000 0.620 178 A CB -0.676 18.333 19.000 0.014 0.000 0.822 178 A HN 0.323 nan 8.150 nan 0.000 0.443 179 A N -0.989 121.861 122.820 0.050 0.000 1.933 179 A HA -0.174 4.149 4.320 0.005 0.000 0.218 179 A C 2.000 179.617 177.584 0.055 0.000 1.175 179 A CA 2.154 54.215 52.037 0.040 0.000 0.628 179 A CB -0.889 18.137 19.000 0.043 0.000 0.814 179 A HN 0.793 nan 8.150 nan 0.000 0.444 180 H N 0.019 119.089 119.070 -0.000 0.000 2.290 180 H HA -0.012 4.547 4.556 0.005 0.000 0.298 180 H C 2.215 177.539 175.328 -0.007 0.000 1.087 180 H CA 2.271 58.320 56.048 0.001 0.000 1.291 180 H CB -0.314 29.454 29.762 0.010 0.000 1.369 180 H HN 0.380 nan 8.280 nan 0.000 0.492 181 A N 0.571 123.412 122.820 0.034 0.000 1.883 181 A HA -0.204 4.119 4.320 0.005 0.000 0.217 181 A C 2.305 179.844 177.584 -0.075 0.000 1.186 181 A CA 2.019 54.033 52.037 -0.037 0.000 0.624 181 A CB -0.643 18.369 19.000 0.020 0.000 0.822 181 A HN 0.415 nan 8.150 nan 0.000 0.444 182 K N 0.140 120.513 120.400 -0.045 0.000 2.044 182 K HA -0.098 4.225 4.320 0.005 0.000 0.210 182 K C 2.013 178.579 176.600 -0.058 0.000 1.049 182 K CA 1.861 58.121 56.287 -0.044 0.000 0.927 182 K CB -0.709 31.769 32.500 -0.037 0.000 0.713 182 K HN 0.371 nan 8.250 nan 0.000 0.443 183 A N 0.233 123.006 122.820 -0.078 0.000 1.978 183 A HA -0.106 4.217 4.320 0.005 0.000 0.220 183 A C 2.057 179.574 177.584 -0.112 0.000 1.170 183 A CA 1.564 53.548 52.037 -0.087 0.000 0.636 183 A CB -0.595 18.350 19.000 -0.093 0.000 0.810 183 A HN 0.335 nan 8.150 nan 0.000 0.448 184 L N -1.879 119.245 121.223 -0.164 0.000 2.554 184 L HA 0.182 4.525 4.340 0.005 0.000 0.226 184 L C 1.642 178.456 176.870 -0.094 0.000 1.137 184 L CA 0.635 55.382 54.840 -0.156 0.000 0.863 184 L CB -0.039 41.886 42.059 -0.225 0.000 0.985 184 L HN 0.602 nan 8.230 nan 0.000 0.451 185 G N -0.760 108.003 108.800 -0.063 0.000 2.227 185 G HA2 -0.135 3.828 3.960 0.005 0.000 0.168 185 G HA3 -0.135 3.828 3.960 0.005 0.000 0.168 185 G C 0.325 175.233 174.900 0.014 0.000 1.006 185 G CA -0.251 44.835 45.100 -0.023 0.000 0.684 185 G HN 0.345 nan 8.290 nan 0.000 0.489 186 A N -0.191 122.630 122.820 0.001 0.000 2.520 186 A HA 0.448 4.771 4.320 0.005 0.000 0.245 186 A C 0.904 178.553 177.584 0.108 0.000 1.072 186 A CA 1.061 53.124 52.037 0.043 0.000 0.761 186 A CB 0.174 19.176 19.000 0.004 0.000 1.004 186 A HN 1.143 nan 8.150 nan 0.000 0.499 187 W N 2.047 123.331 121.300 -0.027 0.000 2.378 187 W HA 0.041 4.704 4.660 0.005 0.000 0.313 187 W C 0.270 176.778 176.519 -0.018 0.000 1.197 187 W CA 1.724 59.057 57.345 -0.019 0.000 1.304 187 W CB 0.318 29.772 29.460 -0.010 0.000 1.148 187 W HN 0.615 nan 8.180 nan 0.000 0.494 188 E N -0.557 119.542 120.200 -0.168 0.000 2.393 188 E HA 0.256 4.609 4.350 0.005 0.000 0.273 188 E C -1.106 175.402 176.600 -0.154 0.000 0.918 188 E CA -0.492 55.677 56.400 -0.384 0.000 0.773 188 E CB 1.853 31.138 29.700 -0.692 0.000 1.275 188 E HN -0.251 nan 8.360 nan 0.000 0.451 189 T N 0.759 115.218 114.554 -0.157 0.000 2.907 189 T HA 0.771 5.124 4.350 0.005 0.000 0.292 189 T C -1.019 173.613 174.700 -0.114 0.000 1.043 189 T CA -0.524 61.513 62.100 -0.104 0.000 1.003 189 T CB 0.636 69.459 68.868 -0.075 0.000 1.084 189 T HN 0.335 nan 8.240 nan 0.000 0.483 190 I N 3.191 123.691 120.570 -0.117 0.000 2.512 190 I HA 0.308 4.481 4.170 0.005 0.000 0.287 190 I C -0.871 175.168 176.117 -0.131 0.000 1.069 190 I CA -0.906 60.323 61.300 -0.118 0.000 1.056 190 I CB 2.092 40.028 38.000 -0.107 0.000 1.229 190 I HN 0.562 nan 8.210 nan 0.000 0.429 191 D N 6.791 127.130 120.400 -0.102 0.000 2.453 191 D HA 0.026 4.669 4.640 0.005 0.000 0.223 191 D C 0.489 176.787 176.300 -0.003 0.000 1.183 191 D CA -0.242 53.734 54.000 -0.041 0.000 0.933 191 D CB 0.577 41.393 40.800 0.026 0.000 1.038 191 D HN 0.415 nan 8.370 nan 0.000 0.513 192 Y N 2.109 122.382 120.300 -0.044 0.000 2.488 192 Y HA 0.094 4.646 4.550 0.005 0.000 0.319 192 Y C 1.551 177.451 175.900 0.000 0.000 1.212 192 Y CA -0.519 57.561 58.100 -0.033 0.000 1.273 192 Y CB -1.646 36.834 38.460 0.033 0.000 1.074 192 Y HN 0.232 nan 8.280 nan 0.000 0.503 193 S N 0.123 115.991 115.700 0.280 0.000 2.527 193 S HA -0.090 4.383 4.470 0.005 0.000 0.222 193 S C 1.276 176.013 174.600 0.228 0.000 0.985 193 S CA 1.001 59.322 58.200 0.203 0.000 0.921 193 S CB -0.758 62.592 63.200 0.250 0.000 0.772 193 S HN 0.816 nan 8.310 nan 0.000 0.529 194 H N -1.707 117.415 119.070 0.085 0.000 3.672 194 H HA 0.362 4.921 4.556 0.005 0.000 0.244 194 H C -0.421 174.941 175.328 0.057 0.000 1.046 194 H CA -0.314 55.767 56.048 0.054 0.000 1.111 194 H CB -0.444 29.341 29.762 0.039 0.000 1.280 194 H HN 0.377 nan 8.280 nan 0.000 0.754 195 E N 2.157 122.080 120.200 -0.461 0.000 2.349 195 E HA 0.087 4.440 4.350 0.005 0.000 0.265 195 E C -0.565 175.995 176.600 -0.066 0.000 1.064 195 E CA -0.455 55.787 56.400 -0.263 0.000 0.886 195 E CB 1.350 30.873 29.700 -0.296 0.000 1.036 195 E HN 0.154 nan 8.360 nan 0.000 0.413 196 D N 2.354 122.734 120.400 -0.033 0.000 2.393 196 D HA 0.039 4.682 4.640 0.005 0.000 0.232 196 D C 0.801 177.105 176.300 0.006 0.000 1.192 196 D CA -0.142 53.859 54.000 0.001 0.000 0.882 196 D CB 0.992 41.793 40.800 0.002 0.000 1.038 196 D HN 0.137 nan 8.370 nan 0.000 0.499 197 V N 4.524 124.460 119.914 0.037 0.000 2.255 197 V HA -0.291 3.832 4.120 0.005 0.000 0.247 197 V C 2.602 178.708 176.094 0.020 0.000 1.051 197 V CA 2.217 64.542 62.300 0.041 0.000 1.018 197 V CB -0.915 30.976 31.823 0.114 0.000 0.641 197 V HN 0.671 nan 8.190 nan 0.000 0.445 198 A N -0.224 122.610 122.820 0.023 0.000 1.917 198 A HA -0.318 4.005 4.320 0.005 0.000 0.219 198 A C 2.361 179.946 177.584 0.000 0.000 1.182 198 A CA 2.478 54.518 52.037 0.005 0.000 0.633 198 A CB -0.554 18.443 19.000 -0.004 0.000 0.819 198 A HN 0.579 nan 8.150 nan 0.000 0.448 199 K N -1.058 119.342 120.400 0.000 0.000 2.002 199 K HA -0.169 4.154 4.320 0.005 0.000 0.209 199 K C 2.303 178.901 176.600 -0.003 0.000 1.048 199 K CA 1.155 57.441 56.287 -0.002 0.000 0.930 199 K CB -0.174 32.325 32.500 -0.002 0.000 0.714 199 K HN 0.224 nan 8.250 nan 0.000 0.438 200 R N 0.603 121.098 120.500 -0.009 0.000 2.091 200 R HA -0.106 4.237 4.340 0.005 0.000 0.238 200 R C 2.330 178.627 176.300 -0.004 0.000 1.136 200 R CA 1.083 57.172 56.100 -0.018 0.000 0.959 200 R CB -0.973 29.305 30.300 -0.036 0.000 0.856 200 R HN 0.167 nan 8.270 nan 0.000 0.437 201 V N 1.478 121.395 119.914 0.004 0.000 2.343 201 V HA -0.230 3.893 4.120 0.005 0.000 0.247 201 V C 2.430 178.543 176.094 0.031 0.000 1.051 201 V CA 1.481 63.795 62.300 0.023 0.000 1.036 201 V CB -0.526 31.303 31.823 0.011 0.000 0.654 201 V HN 0.153 nan 8.190 nan 0.000 0.451 202 L N 0.927 122.159 121.223 0.016 0.000 2.042 202 L HA -0.218 4.125 4.340 0.005 0.000 0.210 202 L C 2.628 179.514 176.870 0.026 0.000 1.076 202 L CA 2.411 57.260 54.840 0.017 0.000 0.749 202 L CB -0.689 41.374 42.059 0.007 0.000 0.893 202 L HN 0.635 nan 8.230 nan 0.000 0.432 203 E N -1.118 119.095 120.200 0.022 0.000 2.107 203 E HA -0.202 4.151 4.350 0.005 0.000 0.191 203 E C 2.234 178.864 176.600 0.049 0.000 0.982 203 E CA 1.151 57.566 56.400 0.026 0.000 0.809 203 E CB -0.637 29.068 29.700 0.010 0.000 0.756 203 E HN 0.511 nan 8.360 nan 0.000 0.459 204 L N 1.652 122.912 121.223 0.062 0.000 2.201 204 L HA -0.060 4.283 4.340 0.005 0.000 0.212 204 L C 2.302 179.307 176.870 0.225 0.000 1.105 204 L CA 1.564 56.484 54.840 0.133 0.000 0.775 204 L CB -0.342 41.786 42.059 0.115 0.000 0.913 204 L HN 0.357 nan 8.230 nan 0.000 0.440 205 T N -5.755 108.881 114.554 0.137 0.000 3.105 205 T HA 0.070 4.423 4.350 0.005 0.000 0.253 205 T C 0.368 175.106 174.700 0.063 0.000 1.047 205 T CA -0.330 61.830 62.100 0.101 0.000 0.944 205 T CB 0.029 68.935 68.868 0.064 0.000 1.016 205 T HN 0.203 nan 8.240 nan 0.000 0.544 206 D N 1.344 121.782 120.400 0.063 0.000 2.800 206 D HA -0.176 4.467 4.640 0.005 0.000 0.232 206 D C 1.297 177.614 176.300 0.028 0.000 1.137 206 D CA 1.318 55.343 54.000 0.042 0.000 0.718 206 D CB -1.701 39.123 40.800 0.039 0.000 1.084 206 D HN 0.910 nan 8.370 nan 0.000 0.432 207 G N -0.231 108.584 108.800 0.025 0.000 2.212 207 G HA2 -0.436 3.527 3.960 0.005 0.000 0.266 207 G HA3 -0.436 3.527 3.960 0.005 0.000 0.266 207 G C 1.068 175.974 174.900 0.011 0.000 0.978 207 G CA 0.950 46.059 45.100 0.015 0.000 0.632 207 G HN 0.503 nan 8.290 nan 0.000 0.537 208 K N 0.387 120.795 120.400 0.014 0.000 2.361 208 K HA 0.257 4.580 4.320 0.005 0.000 0.196 208 K C 1.213 177.815 176.600 0.003 0.000 1.039 208 K CA 0.726 57.017 56.287 0.008 0.000 1.001 208 K CB 0.088 32.592 32.500 0.007 0.000 0.795 208 K HN 0.558 nan 8.250 nan 0.000 0.495 209 K N -0.711 119.693 120.400 0.006 0.000 1.158 209 K HA -0.196 4.127 4.320 0.005 0.000 0.761 209 K C -0.776 175.817 176.600 -0.012 0.000 1.935 209 K CA 0.693 56.978 56.287 -0.003 0.000 1.254 209 K CB -1.106 31.384 32.500 -0.016 0.000 2.305 209 K HN 0.176 nan 8.250 nan 0.000 0.429 210 C N 1.845 121.126 119.300 -0.032 0.000 2.295 210 C HA 0.259 4.722 4.460 0.005 0.000 0.331 210 C C -0.604 174.326 174.990 -0.099 0.000 1.280 210 C CA -1.195 57.789 59.018 -0.058 0.000 1.746 210 C CB 0.648 28.349 27.740 -0.065 0.000 2.328 210 C HN 0.574 nan 8.230 nan 0.000 0.521 211 P HA -0.073 nan 4.420 nan 0.000 0.219 211 P C 0.330 177.421 177.300 -0.349 0.000 1.146 211 P CA 1.507 64.535 63.100 -0.120 0.000 0.808 211 P CB 0.483 32.188 31.700 0.008 0.000 0.779 212 V N -0.775 118.849 119.914 -0.484 0.000 2.932 212 V HA 0.426 4.549 4.120 0.005 0.000 0.307 212 V C -1.470 174.328 176.094 -0.493 0.000 1.147 212 V CA -0.992 60.884 62.300 -0.707 0.000 0.951 212 V CB 2.887 33.883 31.823 -1.378 0.000 1.031 212 V HN -0.331 nan 8.190 nan 0.000 0.426 213 V N 6.709 126.332 119.914 -0.486 0.000 2.531 213 V HA 0.526 4.649 4.120 0.005 0.000 0.301 213 V C -1.366 174.487 176.094 -0.402 0.000 1.034 213 V CA -0.617 61.497 62.300 -0.311 0.000 0.865 213 V CB 1.847 33.583 31.823 -0.145 0.000 0.995 213 V HN 0.824 nan 8.190 nan 0.000 0.424 214 Y N 2.509 122.707 120.300 -0.170 0.000 2.335 214 Y HA 0.534 5.086 4.550 0.003 0.000 0.339 214 Y C 0.220 176.057 175.900 -0.105 0.000 0.987 214 Y CA -0.576 57.375 58.100 -0.248 0.000 1.140 214 Y CB 1.322 39.294 38.460 -0.813 0.000 1.173 214 Y HN 0.536 nan 8.280 nan 0.000 0.486 215 D N 2.458 122.980 120.400 0.202 0.000 2.440 215 D HA 0.268 4.911 4.640 0.005 0.000 0.252 215 D C 0.495 176.554 176.300 -0.401 0.000 1.180 215 D CA -0.249 53.792 54.000 0.069 0.000 0.894 215 D CB 1.446 42.301 40.800 0.092 0.000 1.111 215 D HN 0.841 nan 8.370 nan 0.000 0.544 216 G N 1.776 110.179 108.800 -0.662 0.000 3.233 216 G HA2 0.072 4.035 3.960 0.005 0.000 0.234 216 G HA3 0.072 4.035 3.960 0.005 0.000 0.234 216 G C 1.210 175.798 174.900 -0.520 0.000 1.137 216 G CA 0.412 44.821 45.100 -1.151 0.000 0.763 216 G HN 0.437 nan 8.290 nan 0.000 0.549 217 V N -2.034 117.686 119.914 -0.325 0.000 3.125 217 V HA 0.532 4.655 4.120 0.005 0.000 0.249 217 V C 1.520 177.484 176.094 -0.216 0.000 1.113 217 V CA 1.380 63.533 62.300 -0.245 0.000 1.106 217 V CB -0.237 31.495 31.823 -0.153 0.000 0.768 217 V HN 1.007 nan 8.190 nan 0.000 0.468 218 G N 0.377 109.052 108.800 -0.208 0.000 2.514 218 G HA2 -0.483 3.480 3.960 0.005 0.000 0.265 218 G HA3 -0.483 3.480 3.960 0.005 0.000 0.265 218 G C 0.773 175.614 174.900 -0.097 0.000 1.150 218 G CA 1.172 46.179 45.100 -0.155 0.000 0.959 218 G HN 0.761 nan 8.290 nan 0.000 0.556 219 Q N -0.684 119.050 119.800 -0.109 0.000 2.028 219 Q HA -0.327 4.016 4.340 0.005 0.000 0.215 219 Q C 2.101 178.088 176.000 -0.022 0.000 1.041 219 Q CA 3.217 58.978 55.803 -0.070 0.000 0.897 219 Q CB -0.511 28.177 28.738 -0.083 0.000 1.017 219 Q HN 0.656 nan 8.270 nan 0.000 0.418 220 D N -1.013 119.346 120.400 -0.068 0.000 2.311 220 D HA -0.115 4.528 4.640 0.005 0.000 0.212 220 D C 1.529 177.778 176.300 -0.085 0.000 0.972 220 D CA 1.773 55.723 54.000 -0.084 0.000 0.887 220 D CB -0.153 40.564 40.800 -0.139 0.000 0.915 220 D HN 0.583 nan 8.370 nan 0.000 0.497 221 T N -4.432 110.066 114.554 -0.093 0.000 3.084 221 T HA 0.003 4.356 4.350 0.005 0.000 0.270 221 T C 1.549 176.249 174.700 0.001 0.000 1.008 221 T CA -0.654 61.372 62.100 -0.123 0.000 0.900 221 T CB -0.470 68.125 68.868 -0.456 0.000 1.084 221 T HN 0.296 nan 8.240 nan 0.000 0.538 222 W N 1.854 123.079 121.300 -0.125 0.000 2.317 222 W HA -0.175 4.488 4.660 0.005 0.000 0.318 222 W C 1.152 177.647 176.519 -0.041 0.000 1.227 222 W CA 0.416 57.714 57.345 -0.080 0.000 1.269 222 W CB -0.267 29.149 29.460 -0.073 0.000 1.155 222 W HN 0.153 nan 8.180 nan 0.000 0.484 223 L N 0.881 122.040 121.223 -0.106 0.000 2.046 223 L HA -0.187 4.156 4.340 0.005 0.000 0.208 223 L C 2.457 179.221 176.870 -0.177 0.000 1.077 223 L CA 2.197 56.895 54.840 -0.237 0.000 0.747 223 L CB -1.862 40.147 42.059 -0.083 0.000 0.896 223 L HN 0.012 nan 8.230 nan 0.000 0.432 224 T N -0.503 114.011 114.554 -0.066 0.000 2.720 224 T HA -0.147 4.206 4.350 0.005 0.000 0.268 224 T C 2.142 176.844 174.700 0.003 0.000 1.037 224 T CA 1.702 63.804 62.100 0.003 0.000 1.144 224 T CB 0.011 68.941 68.868 0.103 0.000 0.864 224 T HN 0.293 nan 8.240 nan 0.000 0.444 225 S N 1.070 116.766 115.700 -0.006 0.000 2.368 225 S HA 0.106 4.580 4.470 0.005 0.000 0.224 225 S C 2.015 176.509 174.600 -0.177 0.000 1.029 225 S CA 0.678 58.875 58.200 -0.005 0.000 0.988 225 S CB -0.365 62.865 63.200 0.051 0.000 0.838 225 S HN 0.358 nan 8.310 nan 0.000 0.462 226 L N 1.308 122.308 121.223 -0.371 0.000 2.131 226 L HA -0.120 4.223 4.340 0.005 0.000 0.210 226 L C 1.512 178.246 176.870 -0.228 0.000 1.092 226 L CA 1.006 55.597 54.840 -0.415 0.000 0.759 226 L CB -0.430 41.246 42.059 -0.638 0.000 0.903 226 L HN 0.219 nan 8.230 nan 0.000 0.435 227 D N -1.319 118.980 120.400 -0.168 0.000 2.349 227 D HA -0.021 4.622 4.640 0.005 0.000 0.215 227 D C 1.856 178.116 176.300 -0.067 0.000 1.016 227 D CA 0.538 54.478 54.000 -0.101 0.000 0.870 227 D CB 0.511 41.266 40.800 -0.075 0.000 0.917 227 D HN 0.140 nan 8.370 nan 0.000 0.524 228 S N -0.326 115.334 115.700 -0.067 0.000 2.512 228 S HA 0.085 4.558 4.470 0.005 0.000 0.216 228 S C 0.694 175.258 174.600 -0.059 0.000 1.006 228 S CA -0.341 57.832 58.200 -0.045 0.000 0.915 228 S CB 1.437 64.621 63.200 -0.028 0.000 0.824 228 S HN 0.021 nan 8.310 nan 0.000 0.497 229 V N 2.552 122.418 119.914 -0.081 0.000 2.649 229 V HA 0.682 4.806 4.120 0.005 0.000 0.292 229 V C 0.306 176.366 176.094 -0.056 0.000 1.055 229 V CA -0.691 61.559 62.300 -0.084 0.000 1.023 229 V CB 0.978 32.742 31.823 -0.098 0.000 0.992 229 V HN 0.393 nan 8.190 nan 0.000 0.480 230 A N 7.798 130.590 122.820 -0.046 0.000 2.366 230 A HA 0.615 4.938 4.320 0.005 0.000 0.249 230 A C -2.417 175.165 177.584 -0.003 0.000 1.084 230 A CA -1.379 50.646 52.037 -0.021 0.000 0.794 230 A CB -0.225 18.767 19.000 -0.015 0.000 1.034 230 A HN 0.776 nan 8.150 nan 0.000 0.491 231 P HA 0.128 nan 4.420 nan 0.000 0.264 231 P C -0.029 177.307 177.300 0.060 0.000 1.183 231 P CA 0.460 63.574 63.100 0.023 0.000 0.763 231 P CB 0.214 31.925 31.700 0.018 0.000 0.807 232 R N -0.117 120.442 120.500 0.099 0.000 3.863 232 R HA -0.168 4.176 4.340 0.005 0.000 0.313 232 R C 0.939 177.373 176.300 0.224 0.000 1.202 232 R CA 0.746 56.978 56.100 0.219 0.000 0.852 232 R CB -2.298 28.117 30.300 0.192 0.000 1.292 232 R HN 0.708 nan 8.270 nan 0.000 0.519 233 G N 0.147 109.022 108.800 0.126 0.000 2.543 233 G HA2 0.554 4.517 3.960 0.005 0.000 0.290 233 G HA3 0.554 4.517 3.960 0.005 0.000 0.290 233 G C -0.726 174.205 174.900 0.052 0.000 1.310 233 G CA -0.636 44.487 45.100 0.037 0.000 1.025 233 G HN 0.036 nan 8.290 nan 0.000 0.502 234 L N -0.381 120.793 121.223 -0.083 0.000 2.346 234 L HA 0.679 5.022 4.340 0.005 0.000 0.276 234 L C -0.731 176.053 176.870 -0.142 0.000 1.006 234 L CA -0.649 54.151 54.840 -0.067 0.000 0.817 234 L CB 2.340 44.338 42.059 -0.102 0.000 1.272 234 L HN 0.234 nan 8.230 nan 0.000 0.421 235 V N 5.922 125.815 119.914 -0.035 0.000 2.334 235 V HA 0.372 4.495 4.120 0.005 0.000 0.281 235 V C -0.372 175.745 176.094 0.038 0.000 1.016 235 V CA -0.625 61.655 62.300 -0.032 0.000 0.832 235 V CB 1.565 33.401 31.823 0.022 0.000 0.999 235 V HN 0.533 nan 8.190 nan 0.000 0.439 236 V N 4.421 124.306 119.914 -0.048 0.000 2.334 236 V HA 0.244 4.367 4.120 0.005 0.000 0.267 236 V C 0.718 176.936 176.094 0.206 0.000 1.040 236 V CA 0.012 62.352 62.300 0.068 0.000 0.866 236 V CB 1.411 33.228 31.823 -0.011 0.000 1.019 236 V HN 0.841 nan 8.190 nan 0.000 0.468 237 S N 5.665 121.484 115.700 0.198 0.000 2.592 237 S HA 0.330 4.803 4.470 0.005 0.000 0.305 237 S C 0.484 175.169 174.600 0.143 0.000 1.118 237 S CA -0.648 57.626 58.200 0.123 0.000 1.075 237 S CB -0.250 62.985 63.200 0.059 0.000 1.107 237 S HN 0.653 nan 8.310 nan 0.000 0.503 238 F N 2.340 122.320 119.950 0.050 0.000 2.678 238 F HA 0.691 5.221 4.527 0.005 0.000 0.305 238 F C 0.585 176.424 175.800 0.065 0.000 1.090 238 F CA -0.479 57.568 58.000 0.079 0.000 1.272 238 F CB -0.152 38.904 39.000 0.094 0.000 1.060 238 F HN 0.498 nan 8.300 nan 0.000 0.576 239 G N 0.252 108.702 108.800 -0.583 0.000 2.694 239 G HA2 0.432 4.395 3.960 0.005 0.000 0.290 239 G HA3 0.432 4.395 3.960 0.005 0.000 0.290 239 G C -1.208 173.517 174.900 -0.292 0.000 1.386 239 G CA -1.129 43.707 45.100 -0.441 0.000 0.872 239 G HN 0.192 nan 8.290 nan 0.000 0.475 240 N N -0.163 118.419 118.700 -0.197 0.000 2.547 240 N HA 0.289 5.032 4.740 0.005 0.000 0.285 240 N C 1.404 176.878 175.510 -0.059 0.000 1.600 240 N CA 0.114 53.055 53.050 -0.183 0.000 0.872 240 N CB 1.487 39.803 38.487 -0.284 0.000 1.412 240 N HN 0.537 nan 8.380 nan 0.000 0.489 241 A N 0.760 123.457 122.820 -0.205 0.000 1.927 241 A HA -0.227 4.096 4.320 0.005 0.000 0.220 241 A C 2.202 179.755 177.584 -0.051 0.000 1.185 241 A CA 2.284 54.089 52.037 -0.387 0.000 0.639 241 A CB -0.514 18.046 19.000 -0.733 0.000 0.820 241 A HN 0.419 nan 8.150 nan 0.000 0.451 242 S N -1.901 113.748 115.700 -0.085 0.000 2.575 242 S HA 0.459 4.932 4.470 0.005 0.000 0.215 242 S C 0.803 175.384 174.600 -0.032 0.000 0.966 242 S CA 0.828 59.001 58.200 -0.045 0.000 0.911 242 S CB -0.499 62.645 63.200 -0.093 0.000 0.780 242 S HN 2.089 nan 8.310 nan 0.000 0.514 243 G N 1.292 110.069 108.800 -0.038 0.000 2.375 243 G HA2 0.166 4.129 3.960 0.005 0.000 0.663 243 G HA3 0.166 4.129 3.960 0.005 0.000 0.663 243 G C -3.599 171.215 174.900 -0.144 0.000 1.391 243 G CA -0.715 44.340 45.100 -0.075 0.000 0.949 243 G HN 0.165 nan 8.290 nan 0.000 0.646 244 P HA 0.430 nan 4.420 nan 0.000 0.274 244 P C 0.177 177.347 177.300 -0.217 0.000 1.231 244 P CA -0.226 62.746 63.100 -0.213 0.000 0.790 244 P CB 1.795 33.358 31.700 -0.228 0.000 0.951 245 V N 2.124 121.869 119.914 -0.281 0.000 2.385 245 V HA 0.473 4.596 4.120 0.005 0.000 0.269 245 V C -0.137 175.726 176.094 -0.386 0.000 1.043 245 V CA 0.184 62.247 62.300 -0.396 0.000 0.906 245 V CB 0.132 31.552 31.823 -0.671 0.000 0.995 245 V HN 0.840 nan 8.190 nan 0.000 0.467 246 S N 3.838 119.361 115.700 -0.294 0.000 2.732 246 S HA 0.841 5.314 4.470 0.005 0.000 0.293 246 S C 0.688 175.186 174.600 -0.170 0.000 1.159 246 S CA -0.218 57.849 58.200 -0.221 0.000 0.847 246 S CB 1.304 64.409 63.200 -0.158 0.000 1.169 246 S HN 2.442 nan 8.310 nan 0.000 0.501 247 G N -0.211 108.518 108.800 -0.119 0.000 2.273 247 G HA2 -0.148 3.815 3.960 0.005 0.000 0.280 247 G HA3 -0.148 3.815 3.960 0.005 0.000 0.280 247 G C 0.111 174.980 174.900 -0.050 0.000 1.047 247 G CA 0.261 45.319 45.100 -0.071 0.000 0.869 247 G HN 1.960 nan 8.290 nan 0.000 0.502 248 V N -1.901 117.971 119.914 -0.071 0.000 2.567 248 V HA 0.741 4.864 4.120 0.005 0.000 0.289 248 V C -0.077 176.033 176.094 0.026 0.000 1.049 248 V CA -1.416 60.885 62.300 0.002 0.000 0.969 248 V CB 1.640 33.454 31.823 -0.014 0.000 0.995 248 V HN 0.243 nan 8.190 nan 0.000 0.471 249 N N 5.294 124.031 118.700 0.062 0.000 2.437 249 N HA 0.380 5.123 4.740 0.005 0.000 0.259 249 N C 0.931 176.475 175.510 0.057 0.000 0.983 249 N CA -0.480 52.596 53.050 0.043 0.000 0.937 249 N CB 1.869 40.376 38.487 0.034 0.000 1.122 249 N HN 0.771 nan 8.380 nan 0.000 0.499 250 L N 0.860 122.108 121.223 0.041 0.000 2.270 250 L HA -0.182 4.161 4.340 0.005 0.000 0.217 250 L C 2.221 179.110 176.870 0.031 0.000 1.107 250 L CA 1.322 56.187 54.840 0.041 0.000 0.772 250 L CB -0.535 41.535 42.059 0.018 0.000 0.902 250 L HN 0.627 nan 8.230 nan 0.000 0.439 251 G N 0.161 108.976 108.800 0.024 0.000 2.470 251 G HA2 -0.259 3.705 3.960 0.005 0.000 0.220 251 G HA3 -0.259 3.705 3.960 0.005 0.000 0.220 251 G C 1.598 176.507 174.900 0.015 0.000 1.121 251 G CA 0.452 45.559 45.100 0.013 0.000 0.766 251 G HN 0.416 nan 8.290 nan 0.000 0.553 252 I N 0.166 120.758 120.570 0.037 0.000 2.493 252 I HA -0.023 4.150 4.170 0.005 0.000 0.254 252 I C 2.410 178.528 176.117 0.001 0.000 1.160 252 I CA 0.484 61.801 61.300 0.027 0.000 1.445 252 I CB 0.088 38.130 38.000 0.071 0.000 1.086 252 I HN 0.133 nan 8.210 nan 0.000 0.433 253 L N 0.378 121.612 121.223 0.019 0.000 2.093 253 L HA -0.155 4.188 4.340 0.005 0.000 0.208 253 L C 2.739 179.589 176.870 -0.033 0.000 1.085 253 L CA 1.209 56.045 54.840 -0.007 0.000 0.755 253 L CB -0.852 41.210 42.059 0.004 0.000 0.904 253 L HN 0.272 nan 8.230 nan 0.000 0.435 254 A N -0.501 122.302 122.820 -0.028 0.000 1.897 254 A HA -0.229 4.094 4.320 0.005 0.000 0.215 254 A C 2.281 179.848 177.584 -0.028 0.000 1.181 254 A CA 1.335 53.352 52.037 -0.033 0.000 0.620 254 A CB -0.502 18.482 19.000 -0.027 0.000 0.821 254 A HN 0.445 nan 8.150 nan 0.000 0.443 255 Q N -0.281 119.504 119.800 -0.024 0.000 2.135 255 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 255 Q C 0.670 176.648 176.000 -0.037 0.000 0.981 255 Q CA 1.394 57.181 55.803 -0.026 0.000 0.856 255 Q CB -0.025 28.700 28.738 -0.023 0.000 0.902 255 Q HN 0.315 nan 8.270 nan 0.000 0.425 256 K N 1.134 121.504 120.400 -0.050 0.000 2.551 256 K HA 0.017 4.340 4.320 0.005 0.000 0.204 256 K C -0.450 176.124 176.600 -0.044 0.000 1.033 256 K CA 0.209 56.459 56.287 -0.063 0.000 1.187 256 K CB 0.150 32.587 32.500 -0.104 0.000 0.900 256 K HN 0.228 nan 8.250 nan 0.000 0.499 257 D N 0.648 121.030 120.400 -0.031 0.000 2.786 257 D HA -0.144 4.500 4.640 0.005 0.000 0.243 257 D C -1.207 175.086 176.300 -0.012 0.000 1.084 257 D CA 0.549 54.539 54.000 -0.018 0.000 0.731 257 D CB -1.658 39.135 40.800 -0.012 0.000 1.079 257 D HN 0.172 nan 8.370 nan 0.000 0.435 258 S N -1.986 113.696 115.700 -0.029 0.000 3.608 258 S HA -0.182 4.292 4.470 0.005 0.000 0.382 258 S C 0.738 175.311 174.600 -0.045 0.000 0.945 258 S CA 0.715 58.883 58.200 -0.055 0.000 1.256 258 S CB -1.546 61.626 63.200 -0.046 0.000 0.913 258 S HN 0.965 nan 8.310 nan 0.000 0.518 259 V N -1.701 118.199 119.914 -0.023 0.000 3.295 259 V HA 0.822 4.945 4.120 0.005 0.000 0.308 259 V C 0.089 176.210 176.094 0.045 0.000 1.068 259 V CA -0.828 61.516 62.300 0.073 0.000 1.062 259 V CB 0.508 32.353 31.823 0.036 0.000 1.162 259 V HN 0.279 nan 8.190 nan 0.000 0.456 260 Y N 0.103 120.413 120.300 0.016 0.000 2.509 260 Y HA 0.814 5.367 4.550 0.005 0.000 0.341 260 Y C 0.118 176.054 175.900 0.060 0.000 1.038 260 Y CA -0.914 57.212 58.100 0.043 0.000 1.089 260 Y CB 1.980 40.469 38.460 0.048 0.000 1.241 260 Y HN 0.656 nan 8.280 nan 0.000 0.468 261 V N 1.153 121.221 119.914 0.256 0.000 2.888 261 V HA 0.763 4.886 4.120 0.005 0.000 0.309 261 V C -1.148 175.061 176.094 0.191 0.000 1.114 261 V CA -0.190 62.247 62.300 0.228 0.000 0.940 261 V CB 2.305 34.310 31.823 0.303 0.000 1.021 261 V HN 0.888 nan 8.190 nan 0.000 0.426 262 T N 5.192 119.850 114.554 0.173 0.000 2.900 262 T HA 0.593 4.946 4.350 0.005 0.000 0.303 262 T C -1.325 173.466 174.700 0.152 0.000 1.142 262 T CA -0.626 61.568 62.100 0.157 0.000 1.007 262 T CB 1.666 70.640 68.868 0.177 0.000 1.156 262 T HN 0.708 nan 8.240 nan 0.000 0.490 263 R N 3.803 124.383 120.500 0.134 0.000 2.564 263 R HA 0.387 4.730 4.340 0.005 0.000 0.282 263 R C -2.508 173.891 176.300 0.164 0.000 1.573 263 R CA -1.924 54.253 56.100 0.128 0.000 1.588 263 R CB 0.462 30.795 30.300 0.056 0.000 1.154 263 R HN 0.598 nan 8.270 nan 0.000 0.606 264 P HA 0.259 nan 4.420 nan 0.000 0.276 264 P C -0.660 176.785 177.300 0.241 0.000 1.252 264 P CA -0.207 63.056 63.100 0.272 0.000 0.802 264 P CB 1.476 33.383 31.700 0.345 0.000 1.035 265 T N 0.694 115.340 114.554 0.154 0.000 2.916 265 T HA 0.186 4.539 4.350 0.005 0.000 0.298 265 T C 1.022 175.733 174.700 0.019 0.000 1.031 265 T CA -0.762 61.414 62.100 0.127 0.000 0.993 265 T CB 0.775 69.689 68.868 0.077 0.000 1.045 265 T HN 0.338 nan 8.240 nan 0.000 0.454 266 L N 3.720 125.015 121.223 0.118 0.000 2.043 266 L HA -0.018 4.325 4.340 0.005 0.000 0.212 266 L C 2.487 179.392 176.870 0.058 0.000 1.075 266 L CA 2.476 57.381 54.840 0.108 0.000 0.752 266 L CB -0.710 41.497 42.059 0.247 0.000 0.891 266 L HN 0.950 nan 8.230 nan 0.000 0.432 267 G N -1.632 107.210 108.800 0.070 0.000 2.475 267 G HA2 -0.342 3.621 3.960 0.005 0.000 0.220 267 G HA3 -0.342 3.621 3.960 0.005 0.000 0.220 267 G C 1.723 176.633 174.900 0.016 0.000 1.125 267 G CA 1.053 46.184 45.100 0.051 0.000 0.755 267 G HN 0.460 nan 8.290 nan 0.000 0.565 268 S N -1.153 114.546 115.700 -0.002 0.000 2.436 268 S HA 0.036 4.509 4.470 0.005 0.000 0.228 268 S C 2.040 176.515 174.600 -0.208 0.000 1.014 268 S CA 0.746 58.892 58.200 -0.090 0.000 0.950 268 S CB -0.216 62.921 63.200 -0.104 0.000 0.784 268 S HN 0.460 nan 8.310 nan 0.000 0.504 269 Y N 0.828 120.984 120.300 -0.241 0.000 2.389 269 Y HA 0.474 5.033 4.550 0.016 0.000 0.292 269 Y C 1.901 177.751 175.900 -0.083 0.000 1.117 269 Y CA 0.449 58.421 58.100 -0.213 0.000 1.195 269 Y CB -0.199 38.005 38.460 -0.427 0.000 1.076 269 Y HN 0.294 nan 8.280 nan 0.000 0.548 270 A N 1.210 124.089 122.820 0.098 0.000 3.282 270 A HA 0.149 4.472 4.320 0.005 0.000 0.287 270 A C 0.792 178.415 177.584 0.065 0.000 1.366 270 A CA -0.238 51.857 52.037 0.096 0.000 1.069 270 A CB -1.247 17.829 19.000 0.127 0.000 1.109 270 A HN 0.502 nan 8.150 nan 0.000 0.638 271 N N -0.189 118.527 118.700 0.027 0.000 2.370 271 N HA -0.000 4.743 4.740 0.005 0.000 0.198 271 N C -0.444 175.080 175.510 0.024 0.000 1.156 271 N CA 0.106 53.164 53.050 0.014 0.000 0.839 271 N CB -0.039 38.432 38.487 -0.025 0.000 0.989 271 N HN 0.625 nan 8.380 nan 0.000 0.468 272 N N -0.845 117.880 118.700 0.041 0.000 2.242 272 N HA 0.371 5.115 4.740 0.005 0.000 0.292 272 N C -0.320 175.233 175.510 0.072 0.000 1.125 272 N CA -0.605 52.474 53.050 0.048 0.000 0.783 272 N CB 1.852 40.361 38.487 0.036 0.000 1.558 272 N HN 0.034 nan 8.380 nan 0.000 0.472 273 A N 0.970 123.836 122.820 0.078 0.000 2.310 273 A HA -0.168 4.155 4.320 0.005 0.000 0.206 273 A C 0.908 178.555 177.584 0.105 0.000 1.253 273 A CA 1.517 53.616 52.037 0.104 0.000 0.768 273 A CB -0.374 18.689 19.000 0.106 0.000 0.755 273 A HN 0.767 nan 8.150 nan 0.000 0.505 274 Q N -2.982 116.871 119.800 0.088 0.000 2.451 274 Q HA 0.108 4.451 4.340 0.005 0.000 0.216 274 Q C 1.406 177.450 176.000 0.075 0.000 0.746 274 Q CA 0.526 56.373 55.803 0.075 0.000 0.940 274 Q CB 0.093 28.863 28.738 0.054 0.000 1.311 274 Q HN 0.604 nan 8.270 nan 0.000 0.481 275 N N 0.654 119.395 118.700 0.068 0.000 2.396 275 N HA -0.055 4.688 4.740 0.005 0.000 0.180 275 N C 1.397 176.965 175.510 0.096 0.000 1.028 275 N CA 0.499 53.591 53.050 0.071 0.000 0.893 275 N CB 0.229 38.747 38.487 0.050 0.000 0.967 275 N HN 0.059 nan 8.380 nan 0.000 0.440 276 L N 0.984 122.271 121.223 0.106 0.000 2.072 276 L HA -0.083 4.260 4.340 0.005 0.000 0.205 276 L C 2.004 178.959 176.870 0.142 0.000 1.079 276 L CA 1.595 56.513 54.840 0.130 0.000 0.752 276 L CB -0.471 41.672 42.059 0.141 0.000 0.906 276 L HN 0.068 nan 8.230 nan 0.000 0.436 277 Q N -0.572 119.309 119.800 0.135 0.000 2.030 277 Q HA -0.227 4.116 4.340 0.005 0.000 0.204 277 Q C 2.365 178.445 176.000 0.133 0.000 0.986 277 Q CA 2.285 58.174 55.803 0.142 0.000 0.843 277 Q CB -1.309 27.498 28.738 0.114 0.000 0.904 277 Q HN 0.619 nan 8.270 nan 0.000 0.420 278 T N 0.321 114.940 114.554 0.109 0.000 2.720 278 T HA -0.141 4.212 4.350 0.005 0.000 0.268 278 T C 1.934 176.704 174.700 0.116 0.000 1.037 278 T CA 1.509 63.670 62.100 0.103 0.000 1.144 278 T CB -0.049 68.870 68.868 0.084 0.000 0.864 278 T HN 0.172 nan 8.240 nan 0.000 0.444 279 M N 0.431 120.103 119.600 0.120 0.000 2.132 279 M HA 0.075 4.558 4.480 0.005 0.000 0.263 279 M C 2.788 179.156 176.300 0.112 0.000 1.065 279 M CA 1.661 57.034 55.300 0.122 0.000 1.122 279 M CB -0.382 32.292 32.600 0.124 0.000 1.365 279 M HN 0.393 nan 8.290 nan 0.000 0.411 280 A N 0.206 123.097 122.820 0.118 0.000 1.930 280 A HA -0.178 4.145 4.320 0.005 0.000 0.217 280 A C 1.740 179.425 177.584 0.168 0.000 1.175 280 A CA 1.821 53.917 52.037 0.097 0.000 0.627 280 A CB -0.690 18.459 19.000 0.247 0.000 0.815 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 D N -0.577 119.943 120.400 0.200 0.000 2.123 281 D HA -0.161 4.482 4.640 0.005 0.000 0.196 281 D C 1.884 178.275 176.300 0.152 0.000 0.992 281 D CA 1.496 55.616 54.000 0.200 0.000 0.833 281 D CB -0.260 40.626 40.800 0.144 0.000 0.954 281 D HN 0.708 nan 8.370 nan 0.000 0.455 282 E N -0.163 120.116 120.200 0.132 0.000 2.072 282 E HA -0.149 4.205 4.350 0.005 0.000 0.191 282 E C 2.139 178.788 176.600 0.081 0.000 0.985 282 E CA 0.275 56.756 56.400 0.135 0.000 0.801 282 E CB -0.007 29.823 29.700 0.218 0.000 0.750 282 E HN 0.066 nan 8.360 nan 0.000 0.452 283 L N 0.223 121.486 121.223 0.067 0.000 1.989 283 L HA -0.162 4.181 4.340 0.005 0.000 0.211 283 L C 1.917 178.657 176.870 -0.217 0.000 1.071 283 L CA 1.821 56.605 54.840 -0.093 0.000 0.749 283 L CB -0.704 41.212 42.059 -0.240 0.000 0.890 283 L HN 0.106 nan 8.230 nan 0.000 0.431 284 F N 0.126 120.094 119.950 0.029 0.000 2.365 284 F HA -0.095 4.433 4.527 0.002 0.000 0.300 284 F C 2.120 177.899 175.800 -0.035 0.000 1.090 284 F CA 1.032 59.031 58.000 -0.002 0.000 1.408 284 F CB -0.884 38.130 39.000 0.025 0.000 1.060 284 F HN 0.223 nan 8.300 nan 0.000 0.534 285 D N -0.709 119.754 120.400 0.106 0.000 2.149 285 D HA -0.109 4.535 4.640 0.005 0.000 0.201 285 D C 2.392 178.656 176.300 -0.060 0.000 0.972 285 D CA 0.902 54.921 54.000 0.032 0.000 0.835 285 D CB -0.125 40.692 40.800 0.028 0.000 0.966 285 D HN 0.055 nan 8.370 nan 0.000 0.476 286 M N -0.116 119.386 119.600 -0.164 0.000 2.132 286 M HA -0.057 4.426 4.480 0.005 0.000 0.263 286 M C 2.097 178.276 176.300 -0.203 0.000 1.065 286 M CA 0.715 55.832 55.300 -0.304 0.000 1.122 286 M CB -0.710 31.495 32.600 -0.657 0.000 1.365 286 M HN 0.111 nan 8.290 nan 0.000 0.411 287 L N 0.953 122.104 121.223 -0.121 0.000 2.005 287 L HA -0.039 4.304 4.340 0.005 0.000 0.207 287 L C 2.550 179.406 176.870 -0.024 0.000 1.072 287 L CA 2.163 56.975 54.840 -0.047 0.000 0.744 287 L CB -1.021 41.073 42.059 0.059 0.000 0.895 287 L HN 0.235 nan 8.230 nan 0.000 0.433 288 A N -1.001 121.823 122.820 0.005 0.000 1.978 288 A HA -0.208 4.115 4.320 0.005 0.000 0.220 288 A C 2.370 179.937 177.584 -0.028 0.000 1.170 288 A CA 1.950 53.985 52.037 -0.003 0.000 0.636 288 A CB -1.033 17.975 19.000 0.014 0.000 0.810 288 A HN 0.670 nan 8.150 nan 0.000 0.448 289 S N -2.150 113.521 115.700 -0.048 0.000 2.562 289 S HA 0.369 4.842 4.470 0.005 0.000 0.221 289 S C 1.395 175.955 174.600 -0.067 0.000 0.975 289 S CA 1.066 59.231 58.200 -0.057 0.000 0.918 289 S CB -0.254 62.903 63.200 -0.071 0.000 0.772 289 S HN 1.944 nan 8.310 nan 0.000 0.531 290 G N 1.461 110.217 108.800 -0.073 0.000 2.143 290 G HA2 -0.270 3.693 3.960 0.005 0.000 0.249 290 G HA3 -0.270 3.693 3.960 0.005 0.000 0.249 290 G C 0.660 175.501 174.900 -0.099 0.000 0.981 290 G CA 0.454 45.510 45.100 -0.073 0.000 0.665 290 G HN 0.564 nan 8.290 nan 0.000 0.528 291 K N -0.881 119.433 120.400 -0.142 0.000 2.314 291 K HA 0.382 4.705 4.320 0.005 0.000 0.198 291 K C 0.977 177.452 176.600 -0.209 0.000 1.045 291 K CA 0.479 56.656 56.287 -0.183 0.000 0.988 291 K CB 0.375 32.725 32.500 -0.251 0.000 0.783 291 K HN 0.402 nan 8.250 nan 0.000 0.484 292 L N 1.744 122.843 121.223 -0.206 0.000 2.362 292 L HA 0.389 4.732 4.340 0.005 0.000 0.271 292 L C -0.846 175.963 176.870 -0.101 0.000 1.002 292 L CA -0.934 53.799 54.840 -0.178 0.000 0.818 292 L CB 1.958 43.874 42.059 -0.237 0.000 1.298 292 L HN 0.009 nan 8.230 nan 0.000 0.420 293 K N 0.788 121.147 120.400 -0.069 0.000 2.532 293 K HA 0.606 4.929 4.320 0.005 0.000 0.265 293 K C -0.366 176.225 176.600 -0.014 0.000 0.948 293 K CA -0.846 55.418 56.287 -0.037 0.000 0.842 293 K CB 2.273 34.749 32.500 -0.039 0.000 1.392 293 K HN 0.289 nan 8.250 nan 0.000 0.436 294 V N -2.733 117.184 119.914 0.004 0.000 2.854 294 V HA 0.110 4.233 4.120 0.005 0.000 0.236 294 V C 0.328 176.437 176.094 0.026 0.000 1.157 294 V CA 0.779 63.093 62.300 0.023 0.000 1.187 294 V CB -0.694 31.151 31.823 0.037 0.000 0.949 294 V HN 0.957 nan 8.190 nan 0.000 0.488 295 D N 2.140 122.551 120.400 0.019 0.000 7.011 295 D HA 0.249 4.892 4.640 0.005 0.000 0.125 295 D C 0.632 176.948 176.300 0.026 0.000 1.093 295 D CA 2.288 56.298 54.000 0.017 0.000 0.765 295 D CB -0.937 39.867 40.800 0.007 0.000 1.507 295 D HN 1.476 nan 8.370 nan 0.000 0.865 296 G N 3.045 111.863 108.800 0.030 0.000 2.743 296 G HA2 -0.023 3.940 3.960 0.005 0.000 0.192 296 G HA3 -0.023 3.940 3.960 0.005 0.000 0.192 296 G C -0.210 174.716 174.900 0.044 0.000 1.077 296 G CA -0.405 44.718 45.100 0.039 0.000 0.956 296 G HN 0.522 nan 8.290 nan 0.000 0.556 297 I N 0.560 121.149 120.570 0.032 0.000 2.389 297 I HA 0.410 4.583 4.170 0.005 0.000 0.288 297 I C 0.179 176.309 176.117 0.022 0.000 0.999 297 I CA -1.020 60.302 61.300 0.037 0.000 1.129 297 I CB 1.866 39.889 38.000 0.038 0.000 1.288 297 I HN 0.226 nan 8.210 nan 0.000 0.444 298 E N 6.126 126.346 120.200 0.034 0.000 2.313 298 E HA 0.233 4.587 4.350 0.005 0.000 0.276 298 E C -1.090 175.519 176.600 0.016 0.000 1.031 298 E CA 0.053 56.457 56.400 0.007 0.000 0.857 298 E CB 0.844 30.577 29.700 0.056 0.000 1.040 298 E HN 0.429 nan 8.360 nan 0.000 0.408 299 Q N 3.022 122.774 119.800 -0.079 0.000 2.340 299 Q HA 0.367 4.710 4.340 0.005 0.000 0.268 299 Q C -1.276 174.618 176.000 -0.177 0.000 1.031 299 Q CA -0.747 55.024 55.803 -0.053 0.000 0.804 299 Q CB 1.730 30.440 28.738 -0.046 0.000 1.286 299 Q HN 0.582 nan 8.270 nan 0.000 0.448 300 Y N -0.028 120.236 120.300 -0.060 0.000 2.485 300 Y HA 0.557 5.110 4.550 0.005 0.000 0.345 300 Y C 0.026 175.868 175.900 -0.096 0.000 0.998 300 Y CA -0.950 57.104 58.100 -0.077 0.000 1.059 300 Y CB 1.874 40.281 38.460 -0.088 0.000 1.234 300 Y HN 0.684 nan 8.280 nan 0.000 0.461 301 A N 2.782 125.628 122.820 0.043 0.000 2.440 301 A HA 0.193 4.516 4.320 0.005 0.000 0.251 301 A C 1.170 178.701 177.584 -0.088 0.000 1.089 301 A CA -0.377 51.636 52.037 -0.041 0.000 0.779 301 A CB 0.221 19.173 19.000 -0.079 0.000 1.022 301 A HN 0.998 nan 8.150 nan 0.000 0.492 302 L N 2.900 124.058 121.223 -0.109 0.000 2.103 302 L HA -0.263 4.080 4.340 0.005 0.000 0.215 302 L C 2.438 179.179 176.870 -0.214 0.000 1.080 302 L CA 2.824 57.587 54.840 -0.127 0.000 0.764 302 L CB -0.577 41.480 42.059 -0.003 0.000 0.890 302 L HN 0.871 nan 8.230 nan 0.000 0.435 303 K N -1.941 118.164 120.400 -0.491 0.000 2.280 303 K HA -0.107 4.216 4.320 0.005 0.000 0.202 303 K C 0.410 176.847 176.600 -0.271 0.000 1.047 303 K CA 1.414 57.260 56.287 -0.736 0.000 0.942 303 K CB -0.386 31.439 32.500 -1.125 0.000 0.739 303 K HN 0.307 nan 8.250 nan 0.000 0.457 304 D N 0.973 121.281 120.400 -0.154 0.000 2.491 304 D HA 0.188 4.831 4.640 0.005 0.000 0.228 304 D C 1.102 177.353 176.300 -0.082 0.000 1.183 304 D CA 0.064 54.034 54.000 -0.051 0.000 0.827 304 D CB 0.804 41.643 40.800 0.065 0.000 0.989 304 D HN 0.312 nan 8.370 nan 0.000 0.494 305 A N 0.807 123.565 122.820 -0.102 0.000 1.978 305 A HA -0.125 4.198 4.320 0.005 0.000 0.220 305 A C 2.266 179.782 177.584 -0.113 0.000 1.170 305 A CA 1.805 53.764 52.037 -0.130 0.000 0.636 305 A CB -0.228 18.754 19.000 -0.031 0.000 0.810 305 A HN 0.304 nan 8.150 nan 0.000 0.448 306 A N -0.185 122.594 122.820 -0.067 0.000 1.902 306 A HA -0.130 4.194 4.320 0.005 0.000 0.217 306 A C 2.076 179.580 177.584 -0.133 0.000 1.181 306 A CA 1.723 53.715 52.037 -0.075 0.000 0.623 306 A CB -0.320 18.659 19.000 -0.035 0.000 0.818 306 A HN 0.356 nan 8.150 nan 0.000 0.443 307 K N 0.141 120.456 120.400 -0.141 0.000 2.057 307 K HA -0.047 4.276 4.320 0.005 0.000 0.207 307 K C 2.230 178.605 176.600 -0.377 0.000 1.049 307 K CA 1.371 57.567 56.287 -0.151 0.000 0.931 307 K CB -0.929 31.569 32.500 -0.004 0.000 0.714 307 K HN 0.455 nan 8.250 nan 0.000 0.440 308 A N 1.662 124.050 122.820 -0.721 0.000 1.877 308 A HA -0.199 4.124 4.320 0.005 0.000 0.216 308 A C 2.216 179.528 177.584 -0.453 0.000 1.186 308 A CA 1.417 52.839 52.037 -1.025 0.000 0.620 308 A CB -0.466 17.914 19.000 -1.034 0.000 0.822 308 A HN 0.382 nan 8.150 nan 0.000 0.443 309 Q N -0.657 118.960 119.800 -0.306 0.000 2.124 309 Q HA -0.087 4.256 4.340 0.005 0.000 0.202 309 Q C 2.031 177.894 176.000 -0.227 0.000 0.977 309 Q CA 1.327 56.986 55.803 -0.241 0.000 0.850 309 Q CB -0.303 28.319 28.738 -0.193 0.000 0.901 309 Q HN 0.745 nan 8.270 nan 0.000 0.429 310 I N 0.904 121.362 120.570 -0.186 0.000 2.226 310 I HA -0.266 3.908 4.170 0.005 0.000 0.245 310 I C 2.165 178.222 176.117 -0.101 0.000 1.100 310 I CA 0.968 62.190 61.300 -0.131 0.000 1.374 310 I CB -0.178 37.767 38.000 -0.092 0.000 1.057 310 I HN 0.167 nan 8.210 nan 0.000 0.413 311 E N 0.449 120.588 120.200 -0.102 0.000 2.072 311 E HA -0.211 4.142 4.350 0.005 0.000 0.191 311 E C 2.101 178.685 176.600 -0.027 0.000 0.985 311 E CA 1.019 57.396 56.400 -0.039 0.000 0.801 311 E CB -0.521 29.178 29.700 -0.002 0.000 0.750 311 E HN 0.324 nan 8.360 nan 0.000 0.452 312 L N 1.365 122.544 121.223 -0.074 0.000 1.970 312 L HA -0.166 4.177 4.340 0.005 0.000 0.212 312 L C 2.211 179.089 176.870 0.015 0.000 1.071 312 L CA 1.961 56.783 54.840 -0.030 0.000 0.751 312 L CB -0.767 41.216 42.059 -0.127 0.000 0.889 312 L HN -0.071 nan 8.230 nan 0.000 0.432 313 S N -0.239 115.367 115.700 -0.157 0.000 2.419 313 S HA -0.087 4.387 4.470 0.005 0.000 0.233 313 S C 1.893 176.530 174.600 0.061 0.000 1.016 313 S CA 0.955 59.094 58.200 -0.102 0.000 0.974 313 S CB -0.581 62.475 63.200 -0.240 0.000 0.786 313 S HN 0.649 nan 8.310 nan 0.000 0.492 314 A N 0.843 123.676 122.820 0.023 0.000 2.235 314 A HA 0.153 4.476 4.320 0.005 0.000 0.208 314 A C 0.866 178.489 177.584 0.066 0.000 1.172 314 A CA 0.113 52.171 52.037 0.036 0.000 0.786 314 A CB -0.332 18.675 19.000 0.012 0.000 0.804 314 A HN 0.481 nan 8.150 nan 0.000 0.479 315 R N -1.643 118.919 120.500 0.102 0.000 3.532 315 R HA -0.165 4.178 4.340 0.005 0.000 0.284 315 R C -0.056 176.289 176.300 0.075 0.000 1.140 315 R CA 1.031 57.197 56.100 0.109 0.000 0.768 315 R CB -2.086 28.277 30.300 0.105 0.000 1.252 315 R HN 0.574 nan 8.270 nan 0.000 0.454 316 R N 0.068 120.604 120.500 0.060 0.000 2.633 316 R HA 0.133 4.476 4.340 0.005 0.000 0.348 316 R C 0.179 176.503 176.300 0.039 0.000 1.100 316 R CA 0.077 56.203 56.100 0.044 0.000 1.068 316 R CB 1.381 31.704 30.300 0.038 0.000 1.351 316 R HN 0.120 nan 8.270 nan 0.000 0.575 317 T N 0.433 115.012 114.554 0.042 0.000 2.906 317 T HA 0.438 4.791 4.350 0.005 0.000 0.295 317 T C -0.895 173.799 174.700 -0.010 0.000 1.075 317 T CA -0.447 61.670 62.100 0.029 0.000 1.005 317 T CB 1.961 70.864 68.868 0.059 0.000 1.136 317 T HN 0.205 nan 8.240 nan 0.000 0.498 318 T N -0.051 114.464 114.554 -0.066 0.000 2.912 318 T HA 0.750 5.103 4.350 0.005 0.000 0.299 318 T C 0.613 175.261 174.700 -0.086 0.000 1.052 318 T CA 0.102 62.088 62.100 -0.190 0.000 0.996 318 T CB 1.062 69.594 68.868 -0.560 0.000 1.070 318 T HN 1.547 nan 8.240 nan 0.000 0.465 319 G N 2.285 111.098 108.800 0.021 0.000 2.601 319 G HA2 -0.091 3.872 3.960 0.005 0.000 0.252 319 G HA3 -0.091 3.872 3.960 0.005 0.000 0.252 319 G C -0.167 174.789 174.900 0.093 0.000 1.294 319 G CA -0.268 44.904 45.100 0.119 0.000 0.912 319 G HN 1.328 nan 8.290 nan 0.000 0.574 320 S N -0.406 115.349 115.700 0.091 0.000 2.616 320 S HA 0.772 5.245 4.470 0.005 0.000 0.277 320 S C 0.075 174.723 174.600 0.081 0.000 1.234 320 S CA 0.223 58.474 58.200 0.085 0.000 1.028 320 S CB 1.785 65.032 63.200 0.078 0.000 0.988 320 S HN 0.933 nan 8.310 nan 0.000 0.522 321 T N 2.384 116.988 114.554 0.083 0.000 2.916 321 T HA 0.586 4.939 4.350 0.005 0.000 0.298 321 T C -0.430 174.317 174.700 0.078 0.000 1.031 321 T CA -0.564 61.595 62.100 0.098 0.000 0.993 321 T CB 0.700 69.648 68.868 0.132 0.000 1.045 321 T HN 0.624 nan 8.240 nan 0.000 0.454 322 I N -0.162 120.456 120.570 0.079 0.000 2.957 322 I HA 0.832 5.005 4.170 0.005 0.000 0.310 322 I C -1.695 174.442 176.117 0.032 0.000 1.063 322 I CA -1.469 59.853 61.300 0.037 0.000 1.033 322 I CB 1.427 39.447 38.000 0.033 0.000 1.230 322 I HN 0.277 nan 8.210 nan 0.000 0.447 323 L N 4.517 125.714 121.223 -0.043 0.000 2.329 323 L HA 0.525 4.868 4.340 0.005 0.000 0.279 323 L C -0.409 176.430 176.870 -0.051 0.000 1.014 323 L CA -0.582 54.214 54.840 -0.073 0.000 0.814 323 L CB 1.547 43.457 42.059 -0.248 0.000 1.257 323 L HN 0.416 nan 8.230 nan 0.000 0.424 324 I N 5.078 125.632 120.570 -0.027 0.000 2.339 324 I HA 0.396 4.569 4.170 0.005 0.000 0.290 324 I C -1.948 174.163 176.117 -0.009 0.000 0.994 324 I CA -2.083 59.209 61.300 -0.013 0.000 1.191 324 I CB 1.297 39.295 38.000 -0.002 0.000 1.343 324 I HN 0.388 nan 8.210 nan 0.000 0.458 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.130 63.100 0.050 0.000 0.800 325 P CB 0.000 31.735 31.700 0.057 0.000 0.726