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 2b4p_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATN HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.697 174.700 -0.005 0.000 1.109 34 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 34 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 35 V N 3.479 123.391 119.914 -0.003 0.000 2.546 35 V HA 0.336 4.456 4.120 0.001 0.000 0.284 35 V C 1.781 177.884 176.094 0.014 0.000 1.050 35 V CA -0.169 62.136 62.300 0.009 0.000 0.981 35 V CB 1.236 33.069 31.823 0.016 0.000 0.990 35 V HN 1.002 nan 8.190 nan 0.000 0.474 36 T N 2.383 116.949 114.554 0.020 0.000 2.770 36 T HA -0.001 4.349 4.350 0.001 0.000 0.263 36 T C 0.501 175.225 174.700 0.040 0.000 1.039 36 T CA 1.101 63.215 62.100 0.024 0.000 1.142 36 T CB 0.011 68.892 68.868 0.022 0.000 0.868 36 T HN 0.648 nan 8.240 nan 0.000 0.435 37 E N 1.568 121.806 120.200 0.064 0.000 2.244 37 E HA 0.333 4.684 4.350 0.001 0.000 0.260 37 E C -2.592 174.092 176.600 0.140 0.000 0.884 37 E CA -2.173 54.289 56.400 0.104 0.000 0.777 37 E CB 1.996 31.782 29.700 0.144 0.000 1.197 37 E HN 0.240 nan 8.360 nan 0.000 0.416 38 P HA 0.182 nan 4.420 nan 0.000 0.276 38 P C 0.154 177.483 177.300 0.047 0.000 1.252 38 P CA -0.549 62.591 63.100 0.066 0.000 0.802 38 P CB 0.883 32.584 31.700 0.001 0.000 1.035 39 V N 0.842 120.741 119.914 -0.025 0.000 2.694 39 V HA 0.248 4.369 4.120 0.001 0.000 0.306 39 V C 1.794 177.735 176.094 -0.256 0.000 1.054 39 V CA 1.911 64.042 62.300 -0.282 0.000 1.161 39 V CB -0.470 31.238 31.823 -0.191 0.000 0.916 39 V HN 1.125 nan 8.190 nan 0.000 0.490 40 G N 3.950 112.524 108.800 -0.377 0.000 2.213 40 G HA2 -0.219 3.741 3.960 0.001 0.000 0.226 40 G HA3 -0.219 3.741 3.960 0.001 0.000 0.226 40 G C 0.578 175.531 174.900 0.088 0.000 0.992 40 G CA 0.227 45.281 45.100 -0.077 0.000 0.632 40 G HN 0.780 nan 8.290 nan 0.000 0.511 41 S N 0.065 115.780 115.700 0.024 0.000 2.855 41 S HA 0.380 4.851 4.470 0.001 0.000 0.249 41 S C 1.213 175.954 174.600 0.235 0.000 1.033 41 S CA -0.289 57.987 58.200 0.126 0.000 1.038 41 S CB 0.063 63.322 63.200 0.099 0.000 0.960 41 S HN 0.346 nan 8.310 nan 0.000 0.548 42 Y N 2.026 122.418 120.300 0.154 0.000 2.207 42 Y HA -0.137 4.414 4.550 0.001 0.000 0.287 42 Y C 2.575 178.605 175.900 0.217 0.000 1.156 42 Y CA 0.396 58.591 58.100 0.158 0.000 1.182 42 Y CB -1.118 37.417 38.460 0.125 0.000 0.979 42 Y HN 0.450 nan 8.280 nan 0.000 0.521 43 A N 0.158 123.227 122.820 0.415 0.000 2.070 43 A HA -0.198 4.122 4.320 0.001 0.000 0.220 43 A C 2.299 179.871 177.584 -0.019 0.000 1.159 43 A CA 1.166 53.276 52.037 0.122 0.000 0.656 43 A CB -0.616 18.279 19.000 -0.175 0.000 0.800 43 A HN 0.424 nan 8.150 nan 0.000 0.453 44 R N -0.635 119.895 120.500 0.049 0.000 2.237 44 R HA -0.027 4.313 4.340 0.001 0.000 0.219 44 R C 2.075 178.396 176.300 0.036 0.000 1.080 44 R CA 0.868 56.977 56.100 0.015 0.000 0.995 44 R CB -0.293 30.032 30.300 0.041 0.000 0.875 44 R HN 0.512 nan 8.270 nan 0.000 0.462 45 A N 0.893 123.760 122.820 0.078 0.000 2.123 45 A HA -0.013 4.307 4.320 0.001 0.000 0.214 45 A C 0.518 178.157 177.584 0.091 0.000 1.152 45 A CA 0.387 52.471 52.037 0.078 0.000 0.728 45 A CB 0.127 19.175 19.000 0.081 0.000 0.814 45 A HN 0.110 nan 8.150 nan 0.000 0.464 46 E N 0.477 120.730 120.200 0.090 0.000 2.374 46 E HA 0.219 4.570 4.350 0.001 0.000 0.260 46 E C -0.517 176.171 176.600 0.146 0.000 1.101 46 E CA -0.237 56.254 56.400 0.152 0.000 0.907 46 E CB 0.494 30.258 29.700 0.107 0.000 1.014 46 E HN 0.327 nan 8.360 nan 0.000 0.427 47 R N 2.224 122.886 120.500 0.270 0.000 2.215 47 R HA 0.192 4.532 4.340 0.001 0.000 0.337 47 R C -1.866 174.614 176.300 0.301 0.000 1.010 47 R CA -1.720 54.501 56.100 0.201 0.000 0.871 47 R CB 0.636 31.011 30.300 0.126 0.000 1.134 47 R HN 0.212 nan 8.270 nan 0.000 0.477 48 P HA -0.270 nan 4.420 nan 0.000 0.217 48 P C 1.232 178.657 177.300 0.209 0.000 1.148 48 P CA 1.217 64.447 63.100 0.218 0.000 0.828 48 P CB 0.216 31.965 31.700 0.082 0.000 0.783 49 Q N -0.780 119.084 119.800 0.108 0.000 2.364 49 Q HA -0.168 4.173 4.340 0.001 0.000 0.209 49 Q C 0.492 176.470 176.000 -0.037 0.000 0.977 49 Q CA 1.446 57.273 55.803 0.041 0.000 0.885 49 Q CB -0.917 27.832 28.738 0.017 0.000 0.941 49 Q HN 0.290 nan 8.270 nan 0.000 0.464 50 D N -0.339 119.985 120.400 -0.125 0.000 2.339 50 D HA 0.111 4.752 4.640 0.001 0.000 0.217 50 D C -0.327 175.475 176.300 -0.830 0.000 1.050 50 D CA 0.195 53.900 54.000 -0.492 0.000 0.856 50 D CB 0.094 40.490 40.800 -0.675 0.000 0.922 50 D HN 0.276 nan 8.370 nan 0.000 0.518 51 F N 0.663 120.624 119.950 0.018 0.000 2.777 51 F HA 0.232 4.759 4.527 0.001 0.000 0.361 51 F C 0.542 176.344 175.800 0.004 0.000 1.254 51 F CA -0.752 57.252 58.000 0.006 0.000 1.181 51 F CB 0.247 39.300 39.000 0.088 0.000 1.082 51 F HN -0.354 nan 8.300 nan 0.000 0.510 52 E N 0.982 121.248 120.200 0.112 0.000 2.398 52 E HA 0.310 4.660 4.350 0.001 0.000 0.263 52 E C 0.851 177.480 176.600 0.049 0.000 1.046 52 E CA -0.214 56.248 56.400 0.103 0.000 0.908 52 E CB 0.832 30.593 29.700 0.101 0.000 0.963 52 E HN 0.380 nan 8.360 nan 0.000 0.431 53 G N 1.120 109.895 108.800 -0.041 0.000 2.491 53 G HA2 0.181 4.141 3.960 0.001 0.000 0.238 53 G HA3 0.181 4.141 3.960 0.001 0.000 0.238 53 G C -0.066 174.471 174.900 -0.604 0.000 1.277 53 G CA -0.172 44.576 45.100 -0.587 0.000 0.851 53 G HN 0.623 nan 8.290 nan 0.000 0.573 54 F N -0.244 119.085 119.950 -1.034 0.000 2.975 54 F HA 0.576 5.103 4.527 0.001 0.000 0.366 54 F C -0.372 174.940 175.800 -0.813 0.000 1.071 54 F CA -0.709 56.889 58.000 -0.670 0.000 1.102 54 F CB 0.175 39.017 39.000 -0.264 0.000 1.176 54 F HN 0.575 nan 8.300 nan 0.000 0.545 55 V N 0.075 119.030 119.914 -1.599 0.000 3.147 55 V HA 0.364 4.484 4.120 0.001 0.000 0.299 55 V C -1.922 173.803 176.094 -0.616 0.000 1.302 55 V CA -1.177 60.654 62.300 -0.781 0.000 1.015 55 V CB 1.813 33.441 31.823 -0.325 0.000 1.086 55 V HN 0.269 nan 8.190 nan 0.000 0.437 56 W N 5.540 126.839 121.300 -0.002 0.000 2.437 56 W HA 0.514 5.174 4.660 0.000 0.000 0.312 56 W C 0.713 177.153 176.519 -0.131 0.000 1.242 56 W CA -0.186 57.205 57.345 0.078 0.000 1.340 56 W CB 0.532 30.075 29.460 0.137 0.000 1.327 56 W HN 0.427 nan 8.180 nan 0.000 0.476 57 R N 3.977 124.530 120.500 0.088 0.000 2.410 57 R HA 0.279 4.620 4.340 0.001 0.000 0.288 57 R C -0.686 175.599 176.300 -0.025 0.000 1.051 57 R CA -0.916 55.137 56.100 -0.077 0.000 1.021 57 R CB 1.067 31.239 30.300 -0.214 0.000 1.032 57 R HN 0.506 nan 8.270 nan 0.000 0.481 58 L N 4.646 125.822 121.223 -0.079 0.000 2.433 58 L HA 0.099 4.439 4.340 0.001 0.000 0.275 58 L C 0.467 177.300 176.870 -0.061 0.000 1.128 58 L CA 0.608 55.411 54.840 -0.062 0.000 0.875 58 L CB 0.717 42.736 42.059 -0.065 0.000 1.171 58 L HN 0.635 nan 8.230 nan 0.000 0.463 59 D N 2.908 123.274 120.400 -0.058 0.000 2.249 59 D HA 0.026 4.666 4.640 0.001 0.000 0.205 59 D C 0.141 176.414 176.300 -0.045 0.000 0.962 59 D CA 0.878 54.839 54.000 -0.065 0.000 0.860 59 D CB 0.196 40.932 40.800 -0.106 0.000 0.955 59 D HN 0.525 nan 8.370 nan 0.000 0.505 60 N N 0.394 119.078 118.700 -0.026 0.000 2.554 60 N HA -0.038 4.703 4.740 0.001 0.000 0.271 60 N C -0.820 174.698 175.510 0.014 0.000 1.081 60 N CA -0.196 52.858 53.050 0.006 0.000 0.994 60 N CB 1.899 40.406 38.487 0.033 0.000 1.641 60 N HN -0.256 nan 8.380 nan 0.000 0.511 61 D N 1.733 122.142 120.400 0.014 0.000 2.363 61 D HA 0.108 4.748 4.640 0.001 0.000 0.220 61 D C 1.162 177.476 176.300 0.022 0.000 0.994 61 D CA 0.988 54.996 54.000 0.013 0.000 0.890 61 D CB -0.360 40.446 40.800 0.010 0.000 0.906 61 D HN 0.847 nan 8.370 nan 0.000 0.530 62 G N 0.601 109.421 108.800 0.034 0.000 2.225 62 G HA2 -0.402 3.559 3.960 0.001 0.000 0.267 62 G HA3 -0.402 3.559 3.960 0.001 0.000 0.267 62 G C 0.940 175.854 174.900 0.023 0.000 1.024 62 G CA 0.702 45.824 45.100 0.037 0.000 0.784 62 G HN 0.474 nan 8.290 nan 0.000 0.507 63 K N -0.662 119.750 120.400 0.021 0.000 2.186 63 K HA 0.071 4.392 4.320 0.001 0.000 0.202 63 K C 0.983 177.590 176.600 0.011 0.000 1.052 63 K CA 0.526 56.822 56.287 0.014 0.000 0.965 63 K CB 0.136 32.644 32.500 0.015 0.000 0.746 63 K HN 0.414 nan 8.250 nan 0.000 0.457 64 E N 0.133 120.343 120.200 0.017 0.000 2.318 64 E HA 0.151 4.501 4.350 0.001 0.000 0.265 64 E C 0.690 177.288 176.600 -0.004 0.000 1.069 64 E CA -0.073 56.334 56.400 0.011 0.000 0.893 64 E CB 1.332 31.046 29.700 0.023 0.000 1.076 64 E HN 0.063 nan 8.360 nan 0.000 0.414 65 A N 2.179 124.986 122.820 -0.022 0.000 1.968 65 A HA 0.020 4.340 4.320 0.001 0.000 0.217 65 A C 0.957 178.493 177.584 -0.081 0.000 1.169 65 A CA 0.978 52.985 52.037 -0.051 0.000 0.638 65 A CB 0.020 18.983 19.000 -0.061 0.000 0.812 65 A HN 0.447 nan 8.150 nan 0.000 0.446 66 L N -0.529 120.649 121.223 -0.076 0.000 2.301 66 L HA 0.406 4.747 4.340 0.001 0.000 0.264 66 L C -2.343 174.527 176.870 0.000 0.000 1.016 66 L CA -2.657 52.111 54.840 -0.121 0.000 0.821 66 L CB 2.001 43.919 42.059 -0.235 0.000 1.346 66 L HN -0.004 nan 8.230 nan 0.000 0.429 67 P HA 0.152 nan 4.420 nan 0.000 0.274 67 P C -1.013 176.407 177.300 0.200 0.000 1.256 67 P CA -0.569 62.642 63.100 0.186 0.000 0.795 67 P CB 0.599 32.503 31.700 0.340 0.000 1.038 68 R N 0.771 121.386 120.500 0.192 0.000 2.637 68 R HA 0.151 4.492 4.340 0.001 0.000 0.269 68 R C 0.860 177.300 176.300 0.234 0.000 1.089 68 R CA -0.342 55.867 56.100 0.181 0.000 1.177 68 R CB -0.841 29.539 30.300 0.133 0.000 1.091 68 R HN 0.571 nan 8.270 nan 0.000 0.540 69 N N 0.269 119.093 118.700 0.206 0.000 2.708 69 N HA -0.259 4.481 4.740 0.001 0.000 0.249 69 N C -0.512 175.149 175.510 0.252 0.000 1.097 69 N CA 0.675 53.844 53.050 0.198 0.000 0.710 69 N CB -1.243 37.346 38.487 0.169 0.000 1.032 69 N HN 0.451 nan 8.380 nan 0.000 0.551 70 F N 2.268 122.316 119.950 0.163 0.000 2.538 70 F HA 0.192 4.720 4.527 0.001 0.000 0.371 70 F C 1.074 176.982 175.800 0.180 0.000 1.087 70 F CA -0.068 58.053 58.000 0.201 0.000 1.250 70 F CB 0.497 39.598 39.000 0.169 0.000 1.110 70 F HN 0.132 nan 8.300 nan 0.000 0.570 71 R N 3.109 123.274 120.500 -0.558 0.000 2.663 71 R HA 0.649 4.990 4.340 0.001 0.000 0.267 71 R C -1.598 174.501 176.300 -0.334 0.000 1.038 71 R CA -0.802 55.089 56.100 -0.348 0.000 0.886 71 R CB 1.440 31.691 30.300 -0.082 0.000 1.249 71 R HN 0.637 nan 8.270 nan 0.000 0.463 72 T N -2.213 112.272 114.554 -0.115 0.000 2.901 72 T HA 0.275 4.625 4.350 0.001 0.000 0.293 72 T C 0.839 175.608 174.700 0.115 0.000 1.084 72 T CA -0.306 61.856 62.100 0.103 0.000 1.008 72 T CB 1.757 70.805 68.868 0.299 0.000 1.170 72 T HN 0.653 nan 8.240 nan 0.000 0.509 73 S N -0.002 115.774 115.700 0.127 0.000 2.603 73 S HA 0.151 4.622 4.470 0.001 0.000 0.229 73 S C 1.786 176.445 174.600 0.098 0.000 0.972 73 S CA 0.225 58.463 58.200 0.063 0.000 0.935 73 S CB -0.623 62.563 63.200 -0.024 0.000 0.769 73 S HN 1.050 nan 8.310 nan 0.000 0.536 74 A N 0.878 123.800 122.820 0.170 0.000 2.308 74 A HA 0.263 4.583 4.320 0.001 0.000 0.217 74 A C 0.174 177.825 177.584 0.113 0.000 1.216 74 A CA -0.253 51.881 52.037 0.162 0.000 0.864 74 A CB -0.039 19.103 19.000 0.237 0.000 0.902 74 A HN 0.389 nan 8.150 nan 0.000 0.499 75 D N 0.693 121.149 120.400 0.093 0.000 2.357 75 D HA 0.468 5.109 4.640 0.001 0.000 0.242 75 D C 0.479 176.809 176.300 0.050 0.000 1.153 75 D CA 0.435 54.476 54.000 0.068 0.000 0.918 75 D CB 0.956 41.786 40.800 0.050 0.000 1.181 75 D HN 0.285 nan 8.370 nan 0.000 0.435 76 A N 1.234 124.079 122.820 0.042 0.000 2.351 76 A HA 0.393 4.714 4.320 0.001 0.000 0.257 76 A C 0.112 177.708 177.584 0.019 0.000 1.087 76 A CA -0.485 51.570 52.037 0.030 0.000 0.798 76 A CB 0.108 19.125 19.000 0.027 0.000 1.033 76 A HN 0.530 nan 8.150 nan 0.000 0.488 77 L N 1.857 123.090 121.223 0.016 0.000 2.349 77 L HA 0.408 4.748 4.340 0.001 0.000 0.275 77 L C 0.752 177.622 176.870 0.000 0.000 1.115 77 L CA -0.054 54.791 54.840 0.009 0.000 0.820 77 L CB 0.528 42.600 42.059 0.023 0.000 1.135 77 L HN 0.803 nan 8.230 nan 0.000 0.445 78 R N 1.456 121.944 120.500 -0.020 0.000 2.893 78 R HA 0.713 5.054 4.340 0.001 0.000 0.245 78 R C -0.405 175.880 176.300 -0.024 0.000 1.192 78 R CA -0.959 55.129 56.100 -0.021 0.000 1.077 78 R CB 1.252 31.535 30.300 -0.029 0.000 1.253 78 R HN 0.714 nan 8.270 nan 0.000 0.505 79 A N 2.483 125.295 122.820 -0.013 0.000 2.498 79 A HA 0.218 4.538 4.320 0.001 0.000 0.239 79 A C -1.878 175.700 177.584 -0.010 0.000 1.068 79 A CA -0.795 51.243 52.037 0.001 0.000 0.766 79 A CB -0.518 18.484 19.000 0.002 0.000 1.003 79 A HN 0.437 nan 8.150 nan 0.000 0.497 80 P HA 0.173 nan 4.420 nan 0.000 0.274 80 P C -0.562 176.819 177.300 0.135 0.000 1.237 80 P CA -0.261 62.921 63.100 0.138 0.000 0.793 80 P CB 0.593 32.341 31.700 0.079 0.000 0.977 81 E N 1.047 121.430 120.200 0.304 0.000 2.360 81 E HA 0.025 4.376 4.350 0.001 0.000 0.269 81 E C 1.130 177.672 176.600 -0.096 0.000 1.022 81 E CA -0.230 56.223 56.400 0.088 0.000 0.887 81 E CB 0.632 30.413 29.700 0.135 0.000 0.990 81 E HN 0.348 nan 8.360 nan 0.000 0.426 82 K N 2.468 122.761 120.400 -0.178 0.000 2.209 82 K HA -0.198 4.123 4.320 0.001 0.000 0.204 82 K C 1.850 178.173 176.600 -0.462 0.000 1.048 82 K CA 1.333 57.445 56.287 -0.293 0.000 0.940 82 K CB -0.058 32.299 32.500 -0.239 0.000 0.729 82 K HN 0.421 nan 8.250 nan 0.000 0.451 83 K N 0.090 120.212 120.400 -0.463 0.000 2.360 83 K HA -0.113 4.208 4.320 0.001 0.000 0.201 83 K C 1.255 177.573 176.600 -0.469 0.000 1.046 83 K CA 1.294 57.292 56.287 -0.482 0.000 0.945 83 K CB -0.150 31.996 32.500 -0.589 0.000 0.750 83 K HN 0.090 nan 8.250 nan 0.000 0.464 84 F N 0.914 120.639 119.950 -0.375 0.000 2.776 84 F HA 0.137 4.665 4.527 0.001 0.000 0.300 84 F C 0.007 175.698 175.800 -0.181 0.000 1.116 84 F CA -0.328 57.394 58.000 -0.464 0.000 1.375 84 F CB -0.125 38.326 39.000 -0.914 0.000 1.109 84 F HN 0.118 nan 8.300 nan 0.000 0.585 85 H N 1.052 120.073 119.070 -0.082 0.000 2.604 85 H HA -0.142 4.414 4.556 0.001 0.000 0.321 85 H C 0.044 175.316 175.328 -0.092 0.000 1.132 85 H CA 0.256 56.271 56.048 -0.055 0.000 1.129 85 H CB -1.727 28.036 29.762 0.001 0.000 1.526 85 H HN 0.271 nan 8.280 nan 0.000 0.415 86 L N 0.089 121.236 121.223 -0.127 0.000 2.416 86 L HA 0.271 4.611 4.340 0.001 0.000 0.263 86 L C 1.152 178.037 176.870 0.024 0.000 1.065 86 L CA -0.706 54.043 54.840 -0.153 0.000 0.798 86 L CB 0.715 42.474 42.059 -0.500 0.000 1.267 86 L HN 0.065 nan 8.230 nan 0.000 0.467 87 D N 0.423 120.926 120.400 0.171 0.000 2.374 87 D HA 0.209 4.850 4.640 0.001 0.000 0.240 87 D C 0.660 177.094 176.300 0.223 0.000 1.229 87 D CA -0.086 54.021 54.000 0.178 0.000 0.895 87 D CB 1.640 42.539 40.800 0.165 0.000 1.046 87 D HN 0.570 nan 8.370 nan 0.000 0.498 88 A N 3.633 126.528 122.820 0.125 0.000 2.070 88 A HA -0.003 4.317 4.320 0.001 0.000 0.220 88 A C 1.929 179.577 177.584 0.107 0.000 1.159 88 A CA 1.494 53.594 52.037 0.105 0.000 0.656 88 A CB -0.117 18.913 19.000 0.049 0.000 0.800 88 A HN 0.587 nan 8.150 nan 0.000 0.453 89 A N -2.048 120.837 122.820 0.108 0.000 2.178 89 A HA 0.266 4.586 4.320 0.001 0.000 0.211 89 A C 0.775 178.409 177.584 0.082 0.000 1.157 89 A CA -0.147 51.936 52.037 0.076 0.000 0.780 89 A CB -0.376 18.660 19.000 0.059 0.000 0.828 89 A HN 0.492 nan 8.150 nan 0.000 0.476 90 Y N 0.521 120.825 120.300 0.007 0.000 2.511 90 Y HA 0.334 4.885 4.550 0.001 0.000 0.332 90 Y C -0.279 175.594 175.900 -0.045 0.000 1.177 90 Y CA 0.020 58.083 58.100 -0.062 0.000 1.422 90 Y CB 0.695 39.041 38.460 -0.190 0.000 1.271 90 Y HN -0.071 nan 8.280 nan 0.000 0.550 91 V N 9.352 128.775 119.914 -0.818 0.000 2.304 91 V HA 0.295 4.416 4.120 0.001 0.000 0.278 91 V C -2.035 173.606 176.094 -0.755 0.000 1.018 91 V CA -1.718 60.255 62.300 -0.545 0.000 0.814 91 V CB 0.833 32.469 31.823 -0.310 0.000 1.021 91 V HN 0.723 nan 8.190 nan 0.000 0.440 92 P HA 0.178 nan 4.420 nan 0.000 0.274 92 P C -0.046 177.196 177.300 -0.097 0.000 1.231 92 P CA -0.061 62.939 63.100 -0.166 0.000 0.790 92 P CB 1.239 33.015 31.700 0.125 0.000 0.951 93 S N 1.347 117.023 115.700 -0.040 0.000 2.562 93 S HA 0.092 4.562 4.470 0.001 0.000 0.281 93 S C 0.982 175.587 174.600 0.008 0.000 1.333 93 S CA -0.385 57.803 58.200 -0.020 0.000 1.052 93 S CB -0.123 63.079 63.200 0.003 0.000 0.884 93 S HN 0.329 nan 8.310 nan 0.000 0.506 94 R N 1.524 122.025 120.500 0.003 0.000 2.388 94 R HA 0.131 4.472 4.340 0.001 0.000 0.247 94 R C -0.149 176.159 176.300 0.013 0.000 0.931 94 R CA -0.198 55.910 56.100 0.014 0.000 1.082 94 R CB 0.072 30.379 30.300 0.011 0.000 1.135 94 R HN 0.642 nan 8.270 nan 0.000 0.525 95 E N 0.774 120.981 120.200 0.012 0.000 2.694 95 E HA -0.066 4.285 4.350 0.001 0.000 0.250 95 E C 1.039 177.644 176.600 0.009 0.000 0.963 95 E CA 1.409 57.816 56.400 0.011 0.000 0.949 95 E CB 0.067 29.775 29.700 0.014 0.000 0.911 95 E HN 0.413 nan 8.360 nan 0.000 0.500 96 G N 4.277 113.076 108.800 -0.002 0.000 2.199 96 G HA2 -0.355 3.606 3.960 0.001 0.000 0.254 96 G HA3 -0.355 3.606 3.960 0.001 0.000 0.254 96 G C 0.985 175.863 174.900 -0.038 0.000 0.982 96 G CA 0.537 45.626 45.100 -0.018 0.000 0.632 96 G HN 0.552 nan 8.290 nan 0.000 0.529 97 M N 0.063 119.652 119.600 -0.018 0.000 2.254 97 M HA 0.035 4.516 4.480 0.001 0.000 0.265 97 M C 1.906 178.185 176.300 -0.034 0.000 1.066 97 M CA 1.736 57.023 55.300 -0.021 0.000 1.123 97 M CB -0.259 32.347 32.600 0.011 0.000 1.388 97 M HN 0.082 nan 8.290 nan 0.000 0.425 98 D N 0.635 121.025 120.400 -0.017 0.000 2.218 98 D HA -0.056 4.585 4.640 0.001 0.000 0.204 98 D C 1.482 177.735 176.300 -0.077 0.000 0.976 98 D CA 1.186 55.193 54.000 0.011 0.000 0.853 98 D CB 0.098 40.919 40.800 0.037 0.000 0.939 98 D HN 0.343 nan 8.370 nan 0.000 0.481 99 A N -0.308 122.382 122.820 -0.217 0.000 2.390 99 A HA 0.154 4.475 4.320 0.001 0.000 0.232 99 A C 1.679 178.806 177.584 -0.762 0.000 1.233 99 A CA -0.239 51.479 52.037 -0.532 0.000 0.907 99 A CB 0.038 18.899 19.000 -0.233 0.000 0.967 99 A HN 0.123 nan 8.150 nan 0.000 0.512 100 L N 0.097 121.050 121.223 -0.449 0.000 2.056 100 L HA -0.048 4.293 4.340 0.001 0.000 0.207 100 L C 0.647 177.288 176.870 -0.382 0.000 1.078 100 L CA 2.230 56.889 54.840 -0.303 0.000 0.749 100 L CB -1.095 40.871 42.059 -0.156 0.000 0.901 100 L HN 0.692 nan 8.230 nan 0.000 0.433 101 H N -0.716 118.087 119.070 -0.444 0.000 2.750 101 H HA -0.139 4.417 4.556 0.001 0.000 0.327 101 H C -0.174 174.213 175.328 -1.568 0.000 1.199 101 H CA 0.473 55.835 56.048 -1.143 0.000 1.149 101 H CB -1.807 27.656 29.762 -0.499 0.000 1.543 101 H HN 0.543 nan 8.280 nan 0.000 0.427 102 I N -2.091 117.855 120.570 -1.039 0.000 2.969 102 I HA 0.822 4.992 4.170 0.001 0.000 0.307 102 I C -0.194 175.902 176.117 -0.036 0.000 1.149 102 I CA -0.770 60.223 61.300 -0.512 0.000 1.008 102 I CB 2.753 40.755 38.000 0.004 0.000 1.232 102 I HN 0.151 nan 8.210 nan 0.000 0.435 103 S N 1.822 117.695 115.700 0.287 0.000 2.638 103 S HA 0.987 5.458 4.470 0.001 0.000 0.274 103 S C -0.553 174.147 174.600 0.166 0.000 1.157 103 S CA -0.436 57.970 58.200 0.342 0.000 0.826 103 S CB 1.541 65.136 63.200 0.658 0.000 1.139 103 S HN 1.342 nan 8.310 nan 0.000 0.474 104 G N -0.342 108.488 108.800 0.049 0.000 2.690 104 G HA2 0.808 4.768 3.960 0.001 0.000 0.291 104 G HA3 0.808 4.768 3.960 0.001 0.000 0.291 104 G C -0.899 174.107 174.900 0.177 0.000 1.403 104 G CA -0.179 44.926 45.100 0.008 0.000 0.864 104 G HN 1.861 nan 8.290 nan 0.000 0.480 105 S N -1.324 114.538 115.700 0.269 0.000 2.656 105 S HA 0.748 5.219 4.470 0.001 0.000 0.265 105 S C 0.003 174.828 174.600 0.376 0.000 1.132 105 S CA 0.238 58.699 58.200 0.436 0.000 0.819 105 S CB 0.778 64.430 63.200 0.754 0.000 1.119 105 S HN 2.071 nan 8.310 nan 0.000 0.476 106 S N 1.346 117.240 115.700 0.324 0.000 2.632 106 S HA 0.808 5.279 4.470 0.001 0.000 0.267 106 S C 0.868 175.561 174.600 0.155 0.000 1.193 106 S CA -0.302 58.026 58.200 0.213 0.000 1.003 106 S CB -0.091 63.199 63.200 0.150 0.000 1.073 106 S HN 1.944 nan 8.310 nan 0.000 0.553 107 A N 0.104 122.899 122.820 -0.041 0.000 2.366 107 A HA 0.608 4.929 4.320 0.001 0.000 0.250 107 A C -0.168 177.227 177.584 -0.314 0.000 1.099 107 A CA -0.345 51.432 52.037 -0.434 0.000 0.794 107 A CB -0.723 18.092 19.000 -0.308 0.000 1.056 107 A HN 1.232 nan 8.150 nan 0.000 0.499 108 F N -2.576 117.386 119.950 0.020 0.000 2.686 108 F HA 0.633 5.160 4.527 0.001 0.000 0.311 108 F C 0.153 176.035 175.800 0.137 0.000 1.128 108 F CA -0.604 57.426 58.000 0.050 0.000 0.946 108 F CB 0.577 39.581 39.000 0.007 0.000 1.336 108 F HN 0.696 nan 8.300 nan 0.000 0.457 109 T N -2.279 112.496 114.554 0.368 0.000 2.816 109 T HA 0.423 4.774 4.350 0.001 0.000 0.282 109 T C -2.261 172.587 174.700 0.246 0.000 0.993 109 T CA -1.672 60.614 62.100 0.310 0.000 0.994 109 T CB 1.434 70.393 68.868 0.152 0.000 1.025 109 T HN 0.419 nan 8.240 nan 0.000 0.529 110 P HA -0.019 nan 4.420 nan 0.000 0.215 110 P C 1.662 178.908 177.300 -0.089 0.000 1.153 110 P CA 1.470 64.510 63.100 -0.100 0.000 0.853 110 P CB -0.302 31.279 31.700 -0.199 0.000 0.788 111 A N -0.382 122.407 122.820 -0.051 0.000 1.933 111 A HA -0.259 4.062 4.320 0.001 0.000 0.218 111 A C 2.194 179.724 177.584 -0.090 0.000 1.175 111 A CA 1.585 53.581 52.037 -0.069 0.000 0.628 111 A CB -1.256 17.718 19.000 -0.043 0.000 0.814 111 A HN 0.214 nan 8.150 nan 0.000 0.444 112 Q N -1.216 118.552 119.800 -0.053 0.000 2.119 112 Q HA -0.089 4.251 4.340 0.001 0.000 0.201 112 Q C 2.012 177.874 176.000 -0.231 0.000 0.972 112 Q CA 1.217 56.968 55.803 -0.088 0.000 0.847 112 Q CB -0.269 28.486 28.738 0.029 0.000 0.903 112 Q HN 0.563 nan 8.270 nan 0.000 0.433 113 L N 1.259 122.293 121.223 -0.315 0.000 2.093 113 L HA -0.158 4.183 4.340 0.001 0.000 0.208 113 L C 1.777 178.413 176.870 -0.391 0.000 1.085 113 L CA 1.787 56.272 54.840 -0.592 0.000 0.755 113 L CB -0.151 41.469 42.059 -0.732 0.000 0.904 113 L HN -0.015 nan 8.230 nan 0.000 0.435 114 K N -0.636 119.604 120.400 -0.265 0.000 2.097 114 K HA -0.126 4.195 4.320 0.001 0.000 0.206 114 K C 1.839 178.310 176.600 -0.216 0.000 1.049 114 K CA 1.330 57.490 56.287 -0.211 0.000 0.933 114 K CB -0.255 32.150 32.500 -0.157 0.000 0.717 114 K HN 0.377 nan 8.250 nan 0.000 0.442 115 N N 0.689 119.255 118.700 -0.223 0.000 2.188 115 N HA -0.120 4.620 4.740 0.001 0.000 0.184 115 N C 1.880 177.208 175.510 -0.304 0.000 1.018 115 N CA 0.875 53.788 53.050 -0.229 0.000 0.858 115 N CB -0.337 38.023 38.487 -0.212 0.000 0.989 115 N HN -0.053 nan 8.380 nan 0.000 0.426 116 V N 1.736 121.418 119.914 -0.388 0.000 2.295 116 V HA -0.205 3.916 4.120 0.001 0.000 0.246 116 V C 2.460 178.355 176.094 -0.332 0.000 1.049 116 V CA 1.825 63.846 62.300 -0.465 0.000 1.024 116 V CB -0.997 30.491 31.823 -0.559 0.000 0.648 116 V HN 0.286 nan 8.190 nan 0.000 0.447 117 A N -0.003 122.635 122.820 -0.303 0.000 1.917 117 A HA -0.210 4.111 4.320 0.001 0.000 0.219 117 A C 2.417 179.878 177.584 -0.205 0.000 1.182 117 A CA 2.435 54.331 52.037 -0.235 0.000 0.633 117 A CB -0.875 18.003 19.000 -0.202 0.000 0.819 117 A HN 0.605 nan 8.150 nan 0.000 0.448 118 A N -0.549 122.156 122.820 -0.191 0.000 1.902 118 A HA -0.154 4.167 4.320 0.001 0.000 0.217 118 A C 2.122 179.611 177.584 -0.160 0.000 1.181 118 A CA 1.845 53.788 52.037 -0.158 0.000 0.623 118 A CB -0.419 18.497 19.000 -0.139 0.000 0.818 118 A HN 0.549 nan 8.150 nan 0.000 0.443 119 K N -0.458 119.836 120.400 -0.177 0.000 2.097 119 K HA -0.005 4.315 4.320 0.001 0.000 0.206 119 K C 1.782 178.280 176.600 -0.170 0.000 1.049 119 K CA 1.311 57.514 56.287 -0.140 0.000 0.933 119 K CB -0.310 32.112 32.500 -0.130 0.000 0.717 119 K HN 0.477 nan 8.250 nan 0.000 0.442 120 L N 0.189 121.263 121.223 -0.249 0.000 2.156 120 L HA -0.076 4.264 4.340 0.001 0.000 0.208 120 L C 2.383 179.004 176.870 -0.414 0.000 1.095 120 L CA 0.577 55.133 54.840 -0.475 0.000 0.770 120 L CB -0.217 41.490 42.059 -0.587 0.000 0.914 120 L HN 0.048 nan 8.230 nan 0.000 0.439 121 R N 1.002 121.346 120.500 -0.260 0.000 2.237 121 R HA -0.137 4.204 4.340 0.001 0.000 0.219 121 R C 1.783 177.992 176.300 -0.152 0.000 1.080 121 R CA 1.201 57.189 56.100 -0.186 0.000 0.995 121 R CB -0.298 29.919 30.300 -0.137 0.000 0.875 121 R HN 0.398 nan 8.270 nan 0.000 0.462 122 E N -0.398 119.711 120.200 -0.151 0.000 2.358 122 E HA -0.064 4.286 4.350 0.001 0.000 0.195 122 E C 1.089 177.632 176.600 -0.095 0.000 1.010 122 E CA 0.660 57.000 56.400 -0.101 0.000 0.856 122 E CB 0.209 29.863 29.700 -0.077 0.000 0.795 122 E HN 0.320 nan 8.360 nan 0.000 0.504 123 K N -0.172 120.129 120.400 -0.165 0.000 2.354 123 K HA 0.091 4.411 4.320 0.001 0.000 0.194 123 K C 0.610 177.157 176.600 -0.088 0.000 1.038 123 K CA 0.325 56.537 56.287 -0.125 0.000 1.052 123 K CB 1.152 33.502 32.500 -0.251 0.000 0.861 123 K HN -0.111 nan 8.250 nan 0.000 0.535 124 T N -1.829 112.646 114.554 -0.132 0.000 2.840 124 T HA 0.475 4.825 4.350 0.001 0.000 0.317 124 T C -1.314 173.350 174.700 -0.060 0.000 1.401 124 T CA -0.473 61.584 62.100 -0.072 0.000 1.028 124 T CB 1.866 70.722 68.868 -0.019 0.000 1.317 124 T HN -0.046 nan 8.240 nan 0.000 0.495 125 A N 1.373 124.175 122.820 -0.031 0.000 2.470 125 A HA 0.685 5.005 4.320 0.001 0.000 0.251 125 A C 0.998 178.580 177.584 -0.004 0.000 1.245 125 A CA 0.421 52.445 52.037 -0.021 0.000 0.932 125 A CB -0.280 18.712 19.000 -0.013 0.000 1.037 125 A HN 1.012 nan 8.150 nan 0.000 0.522 126 G N 0.590 109.399 108.800 0.016 0.000 2.535 126 G HA2 0.530 4.491 3.960 0.001 0.000 0.303 126 G HA3 0.530 4.491 3.960 0.001 0.000 0.303 126 G C -2.667 172.269 174.900 0.061 0.000 1.237 126 G CA -1.644 43.485 45.100 0.048 0.000 0.986 126 G HN 0.118 nan 8.290 nan 0.000 0.494 127 P HA 0.221 nan 4.420 nan 0.000 0.271 127 P C -0.630 176.739 177.300 0.114 0.000 1.216 127 P CA 0.163 63.279 63.100 0.028 0.000 0.771 127 P CB 1.187 32.887 31.700 0.000 0.000 0.864 128 I N 3.978 124.566 120.570 0.031 0.000 2.339 128 I HA 0.246 4.416 4.170 0.001 0.000 0.290 128 I C -0.056 176.120 176.117 0.099 0.000 0.994 128 I CA -0.835 60.557 61.300 0.153 0.000 1.191 128 I CB 0.542 38.568 38.000 0.044 0.000 1.343 128 I HN 0.269 nan 8.210 nan 0.000 0.458 129 Y N 3.531 123.970 120.300 0.232 0.000 2.342 129 Y HA 0.237 4.787 4.550 0.001 0.000 0.334 129 Y C 0.237 176.284 175.900 0.245 0.000 1.067 129 Y CA -0.803 57.436 58.100 0.233 0.000 1.128 129 Y CB 1.058 39.676 38.460 0.264 0.000 1.200 129 Y HN 0.454 nan 8.280 nan 0.000 0.464 130 D N 2.800 123.436 120.400 0.393 0.000 2.411 130 D HA 0.220 4.860 4.640 0.001 0.000 0.225 130 D C -1.141 175.345 176.300 0.311 0.000 1.156 130 D CA -0.176 54.081 54.000 0.428 0.000 0.874 130 D CB 0.538 41.629 40.800 0.484 0.000 1.034 130 D HN 0.225 nan 8.370 nan 0.000 0.502 131 V N 4.664 124.690 119.914 0.186 0.000 2.322 131 V HA 0.127 4.247 4.120 0.001 0.000 0.258 131 V C 0.376 176.403 176.094 -0.111 0.000 1.074 131 V CA -0.789 61.490 62.300 -0.036 0.000 0.909 131 V CB 0.730 32.425 31.823 -0.213 0.000 1.090 131 V HN 0.502 nan 8.190 nan 0.000 0.486 132 D N 4.820 125.093 120.400 -0.213 0.000 2.336 132 D HA 0.205 4.846 4.640 0.001 0.000 0.249 132 D C 0.581 176.646 176.300 -0.392 0.000 1.213 132 D CA -0.048 53.773 54.000 -0.299 0.000 0.870 132 D CB 1.236 42.072 40.800 0.061 0.000 1.076 132 D HN 0.471 nan 8.370 nan 0.000 0.483 133 L N 3.697 124.625 121.223 -0.493 0.000 2.741 133 L HA 0.251 4.591 4.340 0.001 0.000 0.237 133 L C 0.800 177.484 176.870 -0.310 0.000 1.178 133 L CA -0.163 54.407 54.840 -0.449 0.000 0.973 133 L CB 0.002 41.759 42.059 -0.503 0.000 1.255 133 L HN 0.037 nan 8.230 nan 0.000 0.498 134 R N 0.584 120.932 120.500 -0.252 0.000 2.229 134 R HA 0.125 4.465 4.340 0.001 0.000 0.328 134 R C 0.779 177.058 176.300 -0.036 0.000 1.009 134 R CA -0.168 55.830 56.100 -0.171 0.000 0.864 134 R CB 1.475 31.578 30.300 -0.329 0.000 1.085 134 R HN 0.136 nan 8.270 nan 0.000 0.453 135 Q N 2.500 122.272 119.800 -0.047 0.000 2.187 135 Q HA -0.081 4.260 4.340 0.001 0.000 0.199 135 Q C 0.174 176.202 176.000 0.047 0.000 0.957 135 Q CA 0.788 56.580 55.803 -0.017 0.000 0.857 135 Q CB 0.408 29.113 28.738 -0.056 0.000 0.929 135 Q HN 0.574 nan 8.270 nan 0.000 0.453 136 E N 1.189 121.427 120.200 0.064 0.000 2.413 136 E HA 0.021 4.371 4.350 0.001 0.000 0.263 136 E C -0.825 175.919 176.600 0.240 0.000 1.015 136 E CA 0.129 56.600 56.400 0.119 0.000 0.916 136 E CB 0.725 30.485 29.700 0.099 0.000 0.947 136 E HN -0.026 nan 8.360 nan 0.000 0.440 137 S N 3.445 119.268 115.700 0.206 0.000 2.516 137 S HA 0.128 4.598 4.470 0.001 0.000 0.282 137 S C 0.088 174.880 174.600 0.319 0.000 1.286 137 S CA -0.305 58.014 58.200 0.198 0.000 1.066 137 S CB -0.136 63.142 63.200 0.129 0.000 0.884 137 S HN 0.643 nan 8.310 nan 0.000 0.491 138 H N 0.127 119.284 119.070 0.144 0.000 3.008 138 H HA 0.846 5.403 4.556 0.001 0.000 0.354 138 H C -0.033 175.308 175.328 0.022 0.000 1.252 138 H CA -0.878 55.239 56.048 0.115 0.000 1.117 138 H CB 1.250 31.029 29.762 0.028 0.000 1.857 138 H HN 0.738 nan 8.280 nan 0.000 0.547 139 G N -0.209 108.513 108.800 -0.130 0.000 2.450 139 G HA2 0.376 4.336 3.960 0.001 0.000 0.273 139 G HA3 0.376 4.336 3.960 0.001 0.000 0.273 139 G C -2.342 172.194 174.900 -0.607 0.000 1.221 139 G CA -0.880 44.067 45.100 -0.254 0.000 0.900 139 G HN 0.484 nan 8.290 nan 0.000 0.483 140 Y N -0.650 119.594 120.300 -0.094 0.000 2.373 140 Y HA 0.666 5.216 4.550 0.001 0.000 0.336 140 Y C -0.697 175.102 175.900 -0.170 0.000 0.979 140 Y CA -0.842 57.195 58.100 -0.105 0.000 1.080 140 Y CB 2.325 40.752 38.460 -0.056 0.000 1.190 140 Y HN 0.298 nan 8.280 nan 0.000 0.446 141 L N 4.476 125.628 121.223 -0.119 0.000 2.294 141 L HA 0.394 4.735 4.340 0.001 0.000 0.283 141 L C -0.128 176.691 176.870 -0.085 0.000 1.015 141 L CA -0.632 54.103 54.840 -0.175 0.000 0.831 141 L CB 0.699 42.554 42.059 -0.339 0.000 1.217 141 L HN 0.694 nan 8.230 nan 0.000 0.420 142 D N 3.623 123.988 120.400 -0.059 0.000 2.772 142 D HA -0.208 4.432 4.640 0.001 0.000 0.233 142 D C 1.285 177.584 176.300 -0.001 0.000 1.143 142 D CA 1.415 55.396 54.000 -0.032 0.000 0.700 142 D CB -0.872 39.907 40.800 -0.035 0.000 1.076 142 D HN 1.058 nan 8.370 nan 0.000 0.430 143 G N -0.916 107.906 108.800 0.036 0.000 2.205 143 G HA2 -0.347 3.613 3.960 0.001 0.000 0.261 143 G HA3 -0.347 3.613 3.960 0.001 0.000 0.261 143 G C 0.433 175.428 174.900 0.158 0.000 0.980 143 G CA 0.294 45.441 45.100 0.078 0.000 0.632 143 G HN 0.544 nan 8.290 nan 0.000 0.533 144 I N 3.475 124.098 120.570 0.089 0.000 2.352 144 I HA 0.280 4.451 4.170 0.001 0.000 0.290 144 I C -1.663 174.453 176.117 -0.002 0.000 1.036 144 I CA -2.226 59.104 61.300 0.049 0.000 1.336 144 I CB 1.268 39.253 38.000 -0.024 0.000 1.407 144 I HN -0.074 nan 8.210 nan 0.000 0.497 145 P HA 0.128 nan 4.420 nan 0.000 0.276 145 P C -0.747 176.422 177.300 -0.219 0.000 1.253 145 P CA 0.050 62.964 63.100 -0.310 0.000 0.766 145 P CB 1.086 32.691 31.700 -0.159 0.000 0.845 146 V N 0.706 120.474 119.914 -0.244 0.000 3.130 146 V HA 0.912 5.033 4.120 0.001 0.000 0.310 146 V C -0.577 175.616 176.094 0.164 0.000 1.158 146 V CA -1.116 61.166 62.300 -0.030 0.000 1.029 146 V CB 1.958 33.745 31.823 -0.060 0.000 1.057 146 V HN 0.672 nan 8.190 nan 0.000 0.436 147 S N 0.942 116.850 115.700 0.346 0.000 2.546 147 S HA 0.505 4.975 4.470 0.001 0.000 0.274 147 S C -1.079 173.774 174.600 0.422 0.000 1.121 147 S CA -0.546 57.904 58.200 0.416 0.000 0.887 147 S CB 1.961 65.296 63.200 0.225 0.000 1.094 147 S HN 1.343 nan 8.310 nan 0.000 0.474 148 W N 4.350 125.653 121.300 0.005 0.000 2.585 148 W HA 0.294 4.954 4.660 0.001 0.000 0.337 148 W C -1.397 175.015 176.519 -0.178 0.000 1.226 148 W CA -0.487 56.643 57.345 -0.360 0.000 1.463 148 W CB 0.208 29.337 29.460 -0.550 0.000 1.458 148 W HN 0.817 nan 8.180 nan 0.000 0.458 149 Y N 5.303 125.203 120.300 -0.667 0.000 2.316 149 Y HA 0.501 5.051 4.550 0.001 0.000 0.331 149 Y C 0.289 175.647 175.900 -0.903 0.000 1.083 149 Y CA 0.234 57.956 58.100 -0.629 0.000 1.206 149 Y CB 0.919 39.041 38.460 -0.563 0.000 1.195 149 Y HN 0.371 nan 8.280 nan 0.000 0.497 150 G N 4.413 112.615 108.800 -0.996 0.000 2.537 150 G HA2 0.272 4.233 3.960 0.001 0.000 0.308 150 G HA3 0.272 4.233 3.960 0.001 0.000 0.308 150 G C -1.366 173.111 174.900 -0.706 0.000 1.237 150 G CA -1.014 43.734 45.100 -0.587 0.000 0.968 150 G HN 0.682 nan 8.290 nan 0.000 0.481 151 E N -0.145 119.986 120.200 -0.116 0.000 2.568 151 E HA 0.030 4.380 4.350 0.001 0.000 0.262 151 E C 0.567 176.999 176.600 -0.280 0.000 0.961 151 E CA 0.405 56.755 56.400 -0.082 0.000 0.945 151 E CB 0.161 29.901 29.700 0.066 0.000 0.924 151 E HN 0.557 nan 8.360 nan 0.000 0.467 152 R N 2.562 122.829 120.500 -0.388 0.000 4.000 152 R HA -0.265 4.075 4.340 0.001 0.000 0.362 152 R C -0.141 175.883 176.300 -0.459 0.000 1.183 152 R CA 0.801 56.498 56.100 -0.672 0.000 1.011 152 R CB -1.615 27.581 30.300 -1.840 0.000 1.501 152 R HN 0.916 nan 8.270 nan 0.000 0.553 153 D N -2.008 118.132 120.400 -0.433 0.000 2.800 153 D HA -0.179 4.462 4.640 0.001 0.000 0.232 153 D C -0.569 175.768 176.300 0.061 0.000 1.137 153 D CA 1.399 55.258 54.000 -0.235 0.000 0.718 153 D CB -0.741 40.148 40.800 0.147 0.000 1.084 153 D HN 0.506 nan 8.370 nan 0.000 0.432 154 W N -0.067 121.072 121.300 -0.268 0.000 2.764 154 W HA 0.695 5.356 4.660 0.001 0.000 0.427 154 W C 1.694 178.140 176.519 -0.121 0.000 0.896 154 W CA -0.150 57.059 57.345 -0.227 0.000 2.307 154 W CB -0.798 28.400 29.460 -0.437 0.000 1.192 154 W HN 0.265 nan 8.180 nan 0.000 0.731 155 A N 0.671 123.526 122.820 0.057 0.000 2.070 155 A HA -0.178 4.142 4.320 0.001 0.000 0.220 155 A C 1.599 179.230 177.584 0.078 0.000 1.159 155 A CA 1.569 53.635 52.037 0.048 0.000 0.656 155 A CB -0.093 18.893 19.000 -0.023 0.000 0.800 155 A HN 0.133 nan 8.150 nan 0.000 0.453 156 N N -0.687 118.040 118.700 0.045 0.000 2.235 156 N HA 0.177 4.917 4.740 0.001 0.000 0.231 156 N C -0.312 175.172 175.510 -0.043 0.000 1.177 156 N CA -0.367 52.692 53.050 0.016 0.000 0.874 156 N CB 0.215 38.711 38.487 0.015 0.000 1.097 156 N HN 0.385 nan 8.380 nan 0.000 0.518 157 L N 0.691 121.865 121.223 -0.081 0.000 2.578 157 L HA 0.207 4.548 4.340 0.001 0.000 0.279 157 L C 1.373 178.164 176.870 -0.131 0.000 1.227 157 L CA 1.214 55.925 54.840 -0.215 0.000 0.900 157 L CB -0.034 41.818 42.059 -0.344 0.000 1.144 157 L HN 0.480 nan 8.230 nan 0.000 0.496 158 G N 2.624 111.336 108.800 -0.146 0.000 2.212 158 G HA2 -0.294 3.666 3.960 0.001 0.000 0.266 158 G HA3 -0.294 3.666 3.960 0.001 0.000 0.266 158 G C 0.539 175.414 174.900 -0.042 0.000 0.978 158 G CA 0.527 45.577 45.100 -0.082 0.000 0.632 158 G HN 0.643 nan 8.290 nan 0.000 0.537 159 K N 1.259 121.636 120.400 -0.038 0.000 2.154 159 K HA 0.524 4.844 4.320 0.001 0.000 0.264 159 K C 1.113 177.706 176.600 -0.011 0.000 1.008 159 K CA 0.217 56.495 56.287 -0.014 0.000 0.937 159 K CB 1.091 33.584 32.500 -0.012 0.000 1.002 159 K HN 0.438 nan 8.250 nan 0.000 0.469 160 S N 0.426 116.134 115.700 0.014 0.000 2.600 160 S HA -0.051 4.420 4.470 0.001 0.000 0.265 160 S C 1.217 175.829 174.600 0.020 0.000 1.325 160 S CA -0.389 57.827 58.200 0.026 0.000 1.002 160 S CB 1.349 64.584 63.200 0.059 0.000 0.921 160 S HN 0.767 nan 8.310 nan 0.000 0.554 161 Q N 0.010 119.820 119.800 0.017 0.000 2.135 161 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 161 Q C 1.989 177.992 176.000 0.005 0.000 0.981 161 Q CA 2.103 57.901 55.803 -0.008 0.000 0.856 161 Q CB -0.437 28.284 28.738 -0.028 0.000 0.902 161 Q HN 1.001 nan 8.270 nan 0.000 0.425 162 H N 0.192 119.240 119.070 -0.036 0.000 2.319 162 H HA -0.135 4.422 4.556 0.001 0.000 0.299 162 H C 1.580 176.880 175.328 -0.046 0.000 1.092 162 H CA 2.343 58.371 56.048 -0.035 0.000 1.302 162 H CB 0.101 29.852 29.762 -0.019 0.000 1.373 162 H HN 0.388 nan 8.280 nan 0.000 0.497 163 E N -0.172 120.008 120.200 -0.033 0.000 2.106 163 E HA -0.111 4.240 4.350 0.001 0.000 0.192 163 E C 2.403 178.927 176.600 -0.127 0.000 0.984 163 E CA 0.665 57.011 56.400 -0.090 0.000 0.806 163 E CB -0.119 29.591 29.700 0.017 0.000 0.750 163 E HN 0.630 nan 8.360 nan 0.000 0.458 164 A N 1.016 123.784 122.820 -0.086 0.000 1.877 164 A HA -0.162 4.159 4.320 0.001 0.000 0.216 164 A C 2.082 179.598 177.584 -0.113 0.000 1.186 164 A CA 1.087 53.080 52.037 -0.074 0.000 0.620 164 A CB -0.410 18.565 19.000 -0.043 0.000 0.822 164 A HN 0.096 nan 8.150 nan 0.000 0.443 165 L N -0.384 120.753 121.223 -0.144 0.000 2.093 165 L HA -0.068 4.272 4.340 0.001 0.000 0.208 165 L C 2.947 179.664 176.870 -0.256 0.000 1.085 165 L CA 1.731 56.473 54.840 -0.162 0.000 0.755 165 L CB -0.951 41.028 42.059 -0.134 0.000 0.904 165 L HN 0.395 nan 8.230 nan 0.000 0.435 166 A N -0.844 121.755 122.820 -0.368 0.000 1.877 166 A HA -0.268 4.052 4.320 0.001 0.000 0.216 166 A C 2.216 179.395 177.584 -0.675 0.000 1.186 166 A CA 1.862 53.564 52.037 -0.558 0.000 0.620 166 A CB -0.763 17.916 19.000 -0.535 0.000 0.822 166 A HN 0.513 nan 8.150 nan 0.000 0.443 167 D N -0.531 119.650 120.400 -0.364 0.000 2.123 167 D HA -0.230 4.410 4.640 0.001 0.000 0.196 167 D C 1.875 178.072 176.300 -0.172 0.000 0.992 167 D CA 1.685 55.553 54.000 -0.220 0.000 0.833 167 D CB -0.157 40.583 40.800 -0.101 0.000 0.954 167 D HN 0.671 nan 8.370 nan 0.000 0.455 168 E N 0.176 120.288 120.200 -0.146 0.000 2.031 168 E HA -0.196 4.154 4.350 0.001 0.000 0.193 168 E C 2.460 179.024 176.600 -0.059 0.000 0.994 168 E CA 0.796 57.152 56.400 -0.074 0.000 0.800 168 E CB 0.083 29.730 29.700 -0.088 0.000 0.752 168 E HN 0.203 nan 8.360 nan 0.000 0.447 169 R N -0.769 119.655 120.500 -0.127 0.000 2.081 169 R HA -0.134 4.206 4.340 0.001 0.000 0.235 169 R C 2.338 178.680 176.300 0.069 0.000 1.131 169 R CA 1.783 57.851 56.100 -0.055 0.000 0.960 169 R CB -0.449 29.793 30.300 -0.096 0.000 0.856 169 R HN 0.506 nan 8.270 nan 0.000 0.436 170 H N -0.405 118.648 119.070 -0.029 0.000 2.326 170 H HA -0.029 4.527 4.556 0.001 0.000 0.301 170 H C 2.352 177.692 175.328 0.020 0.000 1.081 170 H CA 0.908 56.946 56.048 -0.017 0.000 1.334 170 H CB 0.085 29.817 29.762 -0.051 0.000 1.385 170 H HN 0.105 nan 8.280 nan 0.000 0.504 171 R N 0.539 121.101 120.500 0.103 0.000 2.081 171 R HA -0.100 4.241 4.340 0.001 0.000 0.235 171 R C 2.405 178.821 176.300 0.194 0.000 1.131 171 R CA 0.980 57.112 56.100 0.054 0.000 0.960 171 R CB -0.185 30.042 30.300 -0.122 0.000 0.856 171 R HN 0.285 nan 8.270 nan 0.000 0.436 172 L N -0.393 120.932 121.223 0.169 0.000 2.027 172 L HA -0.215 4.125 4.340 0.001 0.000 0.206 172 L C 2.819 179.712 176.870 0.038 0.000 1.074 172 L CA 1.317 56.200 54.840 0.072 0.000 0.745 172 L CB -0.729 41.346 42.059 0.026 0.000 0.898 172 L HN 0.372 nan 8.230 nan 0.000 0.433 173 H N 0.592 119.663 119.070 0.001 0.000 2.387 173 H HA -0.124 4.433 4.556 0.001 0.000 0.299 173 H C 1.982 177.297 175.328 -0.022 0.000 1.090 173 H CA 1.520 57.556 56.048 -0.019 0.000 1.332 173 H CB 0.340 30.105 29.762 0.004 0.000 1.386 173 H HN 0.312 nan 8.280 nan 0.000 0.516 174 A N 0.565 123.442 122.820 0.095 0.000 2.121 174 A HA 0.113 4.433 4.320 0.001 0.000 0.218 174 A C 2.515 180.084 177.584 -0.024 0.000 1.154 174 A CA 1.067 53.128 52.037 0.040 0.000 0.679 174 A CB -0.608 18.438 19.000 0.076 0.000 0.795 174 A HN 0.557 nan 8.150 nan 0.000 0.458 175 A N -0.940 121.859 122.820 -0.036 0.000 2.072 175 A HA 0.345 4.666 4.320 0.001 0.000 0.216 175 A C 0.910 178.418 177.584 -0.125 0.000 1.156 175 A CA -0.016 51.992 52.037 -0.047 0.000 0.701 175 A CB -0.372 18.566 19.000 -0.103 0.000 0.816 175 A HN 0.500 nan 8.150 nan 0.000 0.458 176 L N 0.879 121.966 121.223 -0.226 0.000 2.540 176 L HA 0.078 4.419 4.340 0.001 0.000 0.276 176 L C 0.595 177.323 176.870 -0.237 0.000 1.212 176 L CA 1.427 56.063 54.840 -0.340 0.000 0.893 176 L CB -1.106 40.647 42.059 -0.511 0.000 1.138 176 L HN 0.667 nan 8.230 nan 0.000 0.491 177 H N 1.460 120.484 119.070 -0.077 0.000 2.958 177 H HA -0.168 4.388 4.556 0.001 0.000 0.274 177 H C -0.313 174.996 175.328 -0.032 0.000 1.184 177 H CA 0.842 56.860 56.048 -0.050 0.000 1.143 177 H CB -0.794 28.937 29.762 -0.052 0.000 1.297 177 H HN 0.458 nan 8.280 nan 0.000 0.356 178 K N 0.689 121.127 120.400 0.063 0.000 2.340 178 K HA 0.427 4.748 4.320 0.001 0.000 0.244 178 K C 0.207 176.842 176.600 0.058 0.000 0.973 178 K CA -0.635 55.687 56.287 0.057 0.000 0.828 178 K CB 1.600 34.128 32.500 0.048 0.000 1.226 178 K HN -0.039 nan 8.250 nan 0.000 0.437 179 T N 1.309 115.907 114.554 0.073 0.000 2.832 179 T HA 0.357 4.708 4.350 0.001 0.000 0.296 179 T C 0.186 174.964 174.700 0.130 0.000 0.968 179 T CA -0.576 61.576 62.100 0.086 0.000 1.107 179 T CB 0.335 69.252 68.868 0.082 0.000 0.916 179 T HN 0.396 nan 8.240 nan 0.000 0.517 180 V N 1.477 121.476 119.914 0.141 0.000 2.962 180 V HA 0.717 4.838 4.120 0.001 0.000 0.313 180 V C -1.462 174.805 176.094 0.289 0.000 1.099 180 V CA -1.353 61.085 62.300 0.231 0.000 0.971 180 V CB 1.849 33.753 31.823 0.135 0.000 1.028 180 V HN 0.705 nan 8.190 nan 0.000 0.430 181 Y N 3.647 124.091 120.300 0.240 0.000 2.328 181 Y HA 0.788 5.339 4.550 0.001 0.000 0.337 181 Y C -0.684 175.357 175.900 0.235 0.000 0.966 181 Y CA -1.813 56.403 58.100 0.193 0.000 1.136 181 Y CB 1.259 39.827 38.460 0.179 0.000 1.170 181 Y HN 0.712 nan 8.280 nan 0.000 0.470 182 I N 6.381 126.846 120.570 -0.176 0.000 2.389 182 I HA 0.758 4.928 4.170 0.001 0.000 0.288 182 I C -0.537 175.329 176.117 -0.419 0.000 0.999 182 I CA -0.746 60.416 61.300 -0.229 0.000 1.129 182 I CB 1.327 39.278 38.000 -0.081 0.000 1.288 182 I HN 0.780 nan 8.210 nan 0.000 0.444 183 A N 8.467 131.020 122.820 -0.443 0.000 2.539 183 A HA 0.908 5.229 4.320 0.001 0.000 0.296 183 A C -2.916 174.554 177.584 -0.189 0.000 1.073 183 A CA -1.413 50.426 52.037 -0.330 0.000 0.700 183 A CB 2.107 20.832 19.000 -0.459 0.000 1.296 183 A HN 0.392 nan 8.150 nan 0.000 0.405 184 P HA 0.529 nan 4.420 nan 0.000 0.282 184 P C -0.867 176.371 177.300 -0.105 0.000 1.259 184 P CA -0.345 62.694 63.100 -0.101 0.000 0.826 184 P CB 0.916 32.583 31.700 -0.055 0.000 1.064 185 L N 0.735 121.878 121.223 -0.134 0.000 2.357 185 L HA 0.587 4.928 4.340 0.001 0.000 0.273 185 L C 1.386 178.226 176.870 -0.049 0.000 1.080 185 L CA -0.076 54.693 54.840 -0.117 0.000 0.803 185 L CB 1.053 42.979 42.059 -0.222 0.000 1.174 185 L HN 0.576 nan 8.230 nan 0.000 0.443 186 G N 1.150 109.940 108.800 -0.017 0.000 3.364 186 G HA2 0.266 4.226 3.960 0.001 0.000 0.191 186 G HA3 0.266 4.226 3.960 0.001 0.000 0.191 186 G C -0.731 174.165 174.900 -0.007 0.000 1.352 186 G CA -0.472 44.622 45.100 -0.011 0.000 0.758 186 G HN 0.354 nan 8.290 nan 0.000 0.730 187 K N 1.178 121.544 120.400 -0.056 0.000 2.472 187 K HA 0.294 4.615 4.320 0.001 0.000 0.280 187 K C -0.055 176.496 176.600 -0.082 0.000 1.028 187 K CA 0.495 56.689 56.287 -0.156 0.000 1.045 187 K CB -0.551 31.743 32.500 -0.343 0.000 0.902 187 K HN 0.689 nan 8.250 nan 0.000 0.478 188 H N 2.187 121.285 119.070 0.047 0.000 2.862 188 H HA -0.191 4.366 4.556 0.001 0.000 0.290 188 H C -0.388 174.992 175.328 0.086 0.000 1.211 188 H CA 0.208 56.293 56.048 0.061 0.000 1.140 188 H CB -0.739 29.052 29.762 0.048 0.000 1.341 188 H HN 0.560 nan 8.280 nan 0.000 0.392 189 K N -1.394 119.115 120.400 0.182 0.000 3.071 189 K HA -0.155 4.166 4.320 0.001 0.000 0.265 189 K C -0.383 176.329 176.600 0.187 0.000 1.060 189 K CA 0.974 57.353 56.287 0.152 0.000 0.767 189 K CB -1.373 31.268 32.500 0.235 0.000 1.241 189 K HN 0.544 nan 8.250 nan 0.000 0.486 190 L N -0.136 121.173 121.223 0.143 0.000 2.341 190 L HA 0.443 4.783 4.340 0.001 0.000 0.267 190 L C -2.065 174.873 176.870 0.114 0.000 1.009 190 L CA -2.501 52.445 54.840 0.177 0.000 0.819 190 L CB 1.800 43.943 42.059 0.141 0.000 1.323 190 L HN -0.220 nan 8.230 nan 0.000 0.425 191 P HA -0.042 nan 4.420 nan 0.000 0.264 191 P C -1.149 176.226 177.300 0.124 0.000 1.179 191 P CA 0.354 63.537 63.100 0.139 0.000 0.763 191 P CB 0.360 32.235 31.700 0.291 0.000 0.806 192 E N 2.398 122.655 120.200 0.094 0.000 2.361 192 E HA 0.447 4.798 4.350 0.001 0.000 0.270 192 E C 0.305 176.960 176.600 0.091 0.000 0.911 192 E CA -0.304 56.143 56.400 0.079 0.000 0.818 192 E CB 0.321 30.039 29.700 0.030 0.000 1.332 192 E HN 0.626 nan 8.360 nan 0.000 0.402 193 G N 3.026 111.905 108.800 0.133 0.000 2.514 193 G HA2 0.034 3.994 3.960 0.001 0.000 0.265 193 G HA3 0.034 3.994 3.960 0.001 0.000 0.265 193 G C 0.687 175.710 174.900 0.205 0.000 1.150 193 G CA -0.009 45.171 45.100 0.133 0.000 0.959 193 G HN 1.752 nan 8.290 nan 0.000 0.556 194 G N -0.757 108.116 108.800 0.122 0.000 2.466 194 G HA2 0.513 4.473 3.960 0.001 0.000 0.218 194 G HA3 0.513 4.473 3.960 0.001 0.000 0.218 194 G C -0.210 174.776 174.900 0.142 0.000 1.237 194 G CA 1.232 46.388 45.100 0.094 0.000 0.954 194 G HN 2.703 nan 8.290 nan 0.000 0.580 195 E N -2.497 117.802 120.200 0.165 0.000 2.423 195 E HA 0.644 4.995 4.350 0.001 0.000 0.280 195 E C -1.525 175.217 176.600 0.236 0.000 1.030 195 E CA -1.139 55.361 56.400 0.168 0.000 0.812 195 E CB 1.934 31.684 29.700 0.083 0.000 1.313 195 E HN 1.003 nan 8.360 nan 0.000 0.456 196 V N 1.171 121.194 119.914 0.182 0.000 2.540 196 V HA 0.709 4.829 4.120 0.001 0.000 0.302 196 V C -0.351 175.804 176.094 0.101 0.000 1.035 196 V CA -0.566 61.838 62.300 0.174 0.000 0.873 196 V CB 1.287 33.194 31.823 0.142 0.000 0.992 196 V HN 0.798 nan 8.190 nan 0.000 0.428 197 R N 3.067 123.619 120.500 0.086 0.000 2.692 197 R HA 0.638 4.979 4.340 0.001 0.000 0.269 197 R C -1.138 175.188 176.300 0.043 0.000 1.030 197 R CA -1.095 55.035 56.100 0.050 0.000 0.882 197 R CB 2.120 32.437 30.300 0.028 0.000 1.250 197 R HN 0.513 nan 8.270 nan 0.000 0.465 198 R N 1.927 122.449 120.500 0.035 0.000 2.204 198 R HA 0.259 4.599 4.340 0.001 0.000 0.341 198 R C -0.559 175.758 176.300 0.029 0.000 1.035 198 R CA -0.501 55.622 56.100 0.039 0.000 0.887 198 R CB 1.172 31.497 30.300 0.043 0.000 1.114 198 R HN 0.458 nan 8.270 nan 0.000 0.473 199 V N 5.128 125.043 119.914 0.002 0.000 2.599 199 V HA -0.065 4.055 4.120 0.001 0.000 0.300 199 V C 0.868 176.955 176.094 -0.011 0.000 1.034 199 V CA 0.447 62.724 62.300 -0.040 0.000 1.115 199 V CB 1.394 33.152 31.823 -0.109 0.000 0.934 199 V HN 0.811 nan 8.190 nan 0.000 0.485 200 Q N 2.830 122.621 119.800 -0.015 0.000 2.280 200 Q HA 0.283 4.624 4.340 0.001 0.000 0.228 200 Q C 0.432 176.394 176.000 -0.064 0.000 0.857 200 Q CA 0.308 56.123 55.803 0.020 0.000 0.939 200 Q CB 0.932 29.699 28.738 0.049 0.000 1.114 200 Q HN 0.766 nan 8.270 nan 0.000 0.514 201 K N 0.058 120.402 120.400 -0.092 0.000 2.543 201 K HA 0.513 4.834 4.320 0.001 0.000 0.255 201 K C -1.642 174.893 176.600 -0.108 0.000 0.934 201 K CA -0.384 55.845 56.287 -0.097 0.000 0.810 201 K CB 2.236 34.703 32.500 -0.056 0.000 1.315 201 K HN -0.214 nan 8.250 nan 0.000 0.433 202 V N 3.401 123.251 119.914 -0.108 0.000 2.709 202 V HA 0.475 4.595 4.120 0.001 0.000 0.308 202 V C -1.078 174.990 176.094 -0.044 0.000 1.062 202 V CA -0.721 61.523 62.300 -0.093 0.000 0.901 202 V CB 1.934 33.682 31.823 -0.124 0.000 1.003 202 V HN 0.825 nan 8.190 nan 0.000 0.425 203 Q N 1.226 121.029 119.800 0.005 0.000 2.379 203 Q HA 0.601 4.942 4.340 0.001 0.000 0.278 203 Q C -0.577 175.479 176.000 0.092 0.000 1.068 203 Q CA -0.837 54.981 55.803 0.025 0.000 0.816 203 Q CB 2.831 31.567 28.738 -0.003 0.000 1.387 203 Q HN 0.902 nan 8.270 nan 0.000 0.413 204 T N -2.816 111.753 114.554 0.026 0.000 2.881 204 T HA 0.199 4.550 4.350 0.001 0.000 0.278 204 T C 0.843 175.575 174.700 0.053 0.000 0.982 204 T CA -0.617 61.486 62.100 0.005 0.000 0.989 204 T CB 1.408 70.220 68.868 -0.093 0.000 1.058 204 T HN 0.783 nan 8.240 nan 0.000 0.529 205 E N -0.166 120.066 120.200 0.054 0.000 2.150 205 E HA -0.208 4.143 4.350 0.001 0.000 0.193 205 E C 2.101 178.542 176.600 -0.266 0.000 0.985 205 E CA 0.865 57.367 56.400 0.169 0.000 0.814 205 E CB -0.041 29.891 29.700 0.387 0.000 0.752 205 E HN 0.805 nan 8.360 nan 0.000 0.466 206 Q N 0.483 119.857 119.800 -0.710 0.000 2.096 206 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 206 Q C 1.788 177.594 176.000 -0.323 0.000 0.982 206 Q CA 1.847 57.120 55.803 -0.883 0.000 0.850 206 Q CB 0.066 28.374 28.738 -0.717 0.000 0.901 206 Q HN 0.354 nan 8.270 nan 0.000 0.422 207 E N -0.577 119.494 120.200 -0.215 0.000 2.077 207 E HA -0.171 4.179 4.350 0.001 0.000 0.193 207 E C 2.072 178.585 176.600 -0.146 0.000 0.989 207 E CA 1.466 57.783 56.400 -0.139 0.000 0.800 207 E CB 0.056 29.691 29.700 -0.108 0.000 0.746 207 E HN 0.206 nan 8.360 nan 0.000 0.452 208 V N 1.346 121.150 119.914 -0.184 0.000 2.358 208 V HA -0.258 3.862 4.120 0.001 0.000 0.246 208 V C 2.297 178.310 176.094 -0.136 0.000 1.047 208 V CA 1.794 63.953 62.300 -0.234 0.000 1.035 208 V CB -0.658 30.890 31.823 -0.459 0.000 0.658 208 V HN 0.318 nan 8.190 nan 0.000 0.452 209 A N -0.285 122.498 122.820 -0.061 0.000 1.898 209 A HA -0.226 4.095 4.320 0.001 0.000 0.216 209 A C 2.168 179.737 177.584 -0.026 0.000 1.181 209 A CA 1.776 53.819 52.037 0.010 0.000 0.620 209 A CB -0.450 18.654 19.000 0.173 0.000 0.819 209 A HN 0.612 nan 8.150 nan 0.000 0.442 210 E N -0.269 119.907 120.200 -0.041 0.000 2.150 210 E HA -0.076 4.274 4.350 0.001 0.000 0.193 210 E C 2.130 178.693 176.600 -0.062 0.000 0.985 210 E CA 0.800 57.176 56.400 -0.040 0.000 0.814 210 E CB -0.244 29.434 29.700 -0.036 0.000 0.752 210 E HN 0.622 nan 8.360 nan 0.000 0.466 211 A N 1.054 123.824 122.820 -0.083 0.000 2.066 211 A HA 0.060 4.381 4.320 0.001 0.000 0.218 211 A C 2.157 179.682 177.584 -0.098 0.000 1.157 211 A CA 1.211 53.194 52.037 -0.091 0.000 0.670 211 A CB -0.124 18.810 19.000 -0.110 0.000 0.804 211 A HN 0.240 nan 8.150 nan 0.000 0.453 212 A N -1.746 121.010 122.820 -0.107 0.000 2.275 212 A HA 0.447 4.767 4.320 0.001 0.000 0.212 212 A C 1.586 179.107 177.584 -0.105 0.000 1.201 212 A CA 0.975 52.938 52.037 -0.122 0.000 0.843 212 A CB -0.753 18.150 19.000 -0.163 0.000 0.873 212 A HN 1.774 nan 8.150 nan 0.000 0.492 213 G N -0.983 107.767 108.800 -0.082 0.000 2.137 213 G HA2 -0.234 3.727 3.960 0.001 0.000 0.237 213 G HA3 -0.234 3.727 3.960 0.001 0.000 0.237 213 G C -0.011 174.846 174.900 -0.072 0.000 1.002 213 G CA 0.533 45.588 45.100 -0.074 0.000 0.702 213 G HN 0.417 nan 8.290 nan 0.000 0.515 214 M N -0.321 119.246 119.600 -0.056 0.000 2.508 214 M HA 0.522 5.002 4.480 0.001 0.000 0.327 214 M C 0.798 177.084 176.300 -0.023 0.000 1.160 214 M CA -0.803 54.475 55.300 -0.037 0.000 0.980 214 M CB 1.686 34.292 32.600 0.009 0.000 1.693 214 M HN 0.114 nan 8.290 nan 0.000 0.452 215 R N 0.720 121.147 120.500 -0.122 0.000 2.531 215 R HA 0.330 4.670 4.340 0.001 0.000 0.273 215 R C -1.308 175.092 176.300 0.167 0.000 1.070 215 R CA -0.326 55.698 56.100 -0.128 0.000 1.112 215 R CB 0.826 30.729 30.300 -0.663 0.000 1.049 215 R HN 0.531 nan 8.270 nan 0.000 0.508 216 Y N 1.987 122.376 120.300 0.148 0.000 2.393 216 Y HA 0.431 4.981 4.550 0.001 0.000 0.341 216 Y C -1.465 174.646 175.900 0.352 0.000 0.988 216 Y CA -1.255 56.986 58.100 0.236 0.000 1.078 216 Y CB 1.087 39.640 38.460 0.154 0.000 1.203 216 Y HN 0.489 nan 8.280 nan 0.000 0.453 217 F N 6.391 126.057 119.950 -0.474 0.000 2.573 217 F HA 0.561 5.089 4.527 0.001 0.000 0.316 217 F C -1.467 173.876 175.800 -0.762 0.000 1.148 217 F CA -0.803 56.881 58.000 -0.526 0.000 0.940 217 F CB 1.129 39.782 39.000 -0.579 0.000 1.214 217 F HN 0.526 nan 8.300 nan 0.000 0.448 218 R N 5.833 125.593 120.500 -1.233 0.000 2.393 218 R HA 0.756 5.096 4.340 0.001 0.000 0.310 218 R C -1.814 174.014 176.300 -0.787 0.000 0.968 218 R CA -0.396 55.206 56.100 -0.829 0.000 0.867 218 R CB 0.924 30.950 30.300 -0.458 0.000 1.124 218 R HN 0.691 nan 8.270 nan 0.000 0.450 219 I N 3.857 124.118 120.570 -0.515 0.000 2.493 219 I HA 0.354 4.524 4.170 0.001 0.000 0.279 219 I C -0.317 175.634 176.117 -0.277 0.000 1.045 219 I CA -0.848 60.225 61.300 -0.378 0.000 1.106 219 I CB 2.113 39.868 38.000 -0.409 0.000 1.216 219 I HN 0.788 nan 8.210 nan 0.000 0.459 220 A N 5.616 128.325 122.820 -0.186 0.000 2.899 220 A HA 0.619 4.940 4.320 0.001 0.000 0.287 220 A C 0.587 178.101 177.584 -0.116 0.000 1.715 220 A CA -0.109 51.854 52.037 -0.123 0.000 1.393 220 A CB -0.458 18.492 19.000 -0.083 0.000 1.070 220 A HN 0.711 nan 8.150 nan 0.000 0.587 221 A N 2.632 125.369 122.820 -0.140 0.000 2.301 221 A HA 0.637 4.957 4.320 0.001 0.000 0.312 221 A C 0.623 178.136 177.584 -0.119 0.000 1.182 221 A CA -0.346 51.618 52.037 -0.122 0.000 0.826 221 A CB 0.235 19.174 19.000 -0.102 0.000 1.134 221 A HN 0.583 nan 8.150 nan 0.000 0.501 222 T N 2.575 117.050 114.554 -0.131 0.000 2.901 222 T HA 0.100 4.451 4.350 0.001 0.000 0.301 222 T C 0.613 175.270 174.700 -0.072 0.000 1.012 222 T CA -0.012 62.008 62.100 -0.132 0.000 1.135 222 T CB 0.076 68.782 68.868 -0.271 0.000 0.936 222 T HN 0.699 nan 8.240 nan 0.000 0.539 223 N N 1.518 120.216 118.700 -0.003 0.000 2.518 223 N HA -0.007 4.734 4.740 0.001 0.000 0.266 223 N C 0.668 176.190 175.510 0.020 0.000 1.196 223 N CA 0.361 53.337 53.050 -0.125 0.000 0.947 223 N CB -0.084 38.261 38.487 -0.236 0.000 1.098 223 N HN 0.754 nan 8.380 nan 0.000 0.450 224 H N -1.884 117.251 119.070 0.107 0.000 3.642 224 H HA -0.166 4.391 4.556 0.001 0.000 0.185 224 H C -0.136 175.210 175.328 0.030 0.000 0.992 224 H CA 1.162 57.243 56.048 0.055 0.000 1.216 224 H CB -2.242 27.627 29.762 0.179 0.000 1.055 224 H HN 0.426 nan 8.280 nan 0.000 0.351 225 V N -4.305 115.675 119.914 0.109 0.000 3.102 225 V HA 0.512 4.632 4.120 0.001 0.000 0.312 225 V C 0.258 176.422 176.094 0.117 0.000 1.135 225 V CA -1.098 61.277 62.300 0.124 0.000 1.022 225 V CB 3.044 34.869 31.823 0.003 0.000 1.056 225 V HN 0.332 nan 8.190 nan 0.000 0.436 226 W N 2.769 124.089 121.300 0.033 0.000 2.264 226 W HA 0.355 5.015 4.660 0.001 0.000 0.331 226 W C -2.497 173.984 176.519 -0.063 0.000 1.364 226 W CA -1.127 56.190 57.345 -0.047 0.000 1.253 226 W CB 0.895 30.338 29.460 -0.028 0.000 1.215 226 W HN 0.515 nan 8.180 nan 0.000 0.561 227 P HA -0.049 nan 4.420 nan 0.000 0.266 227 P C -0.034 177.013 177.300 -0.422 0.000 1.195 227 P CA 0.588 63.290 63.100 -0.664 0.000 0.768 227 P CB 0.520 31.714 31.700 -0.844 0.000 0.838 228 T N 0.717 115.193 114.554 -0.131 0.000 2.802 228 T HA 0.140 4.490 4.350 0.001 0.000 0.305 228 T C -1.819 172.974 174.700 0.154 0.000 1.053 228 T CA -1.308 60.818 62.100 0.042 0.000 1.058 228 T CB -0.068 68.816 68.868 0.025 0.000 0.988 228 T HN 0.182 nan 8.240 nan 0.000 0.539 229 P HA -0.129 nan 4.420 nan 0.000 0.216 229 P C 1.734 179.205 177.300 0.286 0.000 1.150 229 P CA 1.012 64.335 63.100 0.372 0.000 0.837 229 P CB 0.028 31.825 31.700 0.161 0.000 0.786 230 E N -0.373 119.925 120.200 0.163 0.000 2.152 230 E HA -0.170 4.180 4.350 0.001 0.000 0.192 230 E C 1.483 178.162 176.600 0.130 0.000 0.983 230 E CA 1.137 57.618 56.400 0.134 0.000 0.818 230 E CB -1.437 28.314 29.700 0.084 0.000 0.758 230 E HN 0.369 nan 8.360 nan 0.000 0.467 231 N N 1.042 119.800 118.700 0.097 0.000 2.069 231 N HA -0.097 4.644 4.740 0.001 0.000 0.191 231 N C 2.156 177.772 175.510 0.176 0.000 1.031 231 N CA 1.495 54.601 53.050 0.093 0.000 0.852 231 N CB -0.141 38.370 38.487 0.040 0.000 1.018 231 N HN 0.145 nan 8.380 nan 0.000 0.423 232 I N 0.802 121.440 120.570 0.114 0.000 2.315 232 I HA -0.196 3.975 4.170 0.001 0.000 0.248 232 I C 1.484 177.725 176.117 0.206 0.000 1.117 232 I CA 0.919 62.256 61.300 0.061 0.000 1.404 232 I CB -0.239 37.582 38.000 -0.298 0.000 1.071 232 I HN 0.079 nan 8.210 nan 0.000 0.419 233 D N 0.717 121.270 120.400 0.256 0.000 2.123 233 D HA -0.210 4.431 4.640 0.001 0.000 0.196 233 D C 2.207 178.637 176.300 0.217 0.000 0.992 233 D CA 1.125 55.266 54.000 0.236 0.000 0.833 233 D CB -0.237 40.693 40.800 0.216 0.000 0.954 233 D HN 0.197 nan 8.370 nan 0.000 0.455 234 R N -0.612 120.028 120.500 0.233 0.000 2.081 234 R HA -0.154 4.186 4.340 0.001 0.000 0.235 234 R C 2.245 178.770 176.300 0.375 0.000 1.131 234 R CA 0.940 57.204 56.100 0.273 0.000 0.960 234 R CB -0.453 29.980 30.300 0.222 0.000 0.856 234 R HN 0.162 nan 8.270 nan 0.000 0.436 235 F N 1.272 121.379 119.950 0.261 0.000 2.146 235 F HA -0.105 4.422 4.527 0.001 0.000 0.298 235 F C 1.737 177.716 175.800 0.298 0.000 1.096 235 F CA 1.353 59.542 58.000 0.316 0.000 1.275 235 F CB -0.336 38.877 39.000 0.354 0.000 1.008 235 F HN -0.019 nan 8.300 nan 0.000 0.480 236 L N -0.125 121.093 121.223 -0.009 0.000 2.046 236 L HA -0.187 4.154 4.340 0.001 0.000 0.208 236 L C 2.782 179.608 176.870 -0.073 0.000 1.077 236 L CA 1.196 55.958 54.840 -0.131 0.000 0.747 236 L CB -1.291 40.765 42.059 -0.004 0.000 0.896 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 A N 0.007 122.844 122.820 0.029 0.000 1.898 237 A HA -0.261 4.060 4.320 0.001 0.000 0.216 237 A C 2.181 179.749 177.584 -0.027 0.000 1.181 237 A CA 1.486 53.541 52.037 0.030 0.000 0.620 237 A CB -0.786 18.274 19.000 0.100 0.000 0.819 237 A HN 0.448 nan 8.150 nan 0.000 0.442 238 F N -0.823 118.998 119.950 -0.214 0.000 2.146 238 F HA -0.187 4.341 4.527 0.001 0.000 0.298 238 F C 2.114 177.642 175.800 -0.454 0.000 1.096 238 F CA 1.950 59.694 58.000 -0.427 0.000 1.275 238 F CB -0.441 38.084 39.000 -0.793 0.000 1.008 238 F HN 0.354 nan 8.300 nan 0.000 0.480 239 Y N 2.568 122.482 120.300 -0.642 0.000 2.181 239 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 239 Y C 2.686 178.281 175.900 -0.508 0.000 1.146 239 Y CA 2.279 59.940 58.100 -0.732 0.000 1.164 239 Y CB -0.711 37.278 38.460 -0.785 0.000 0.982 239 Y HN 0.206 nan 8.280 nan 0.000 0.515 240 R N -0.340 119.861 120.500 -0.498 0.000 2.193 240 R HA -0.071 4.269 4.340 0.001 0.000 0.229 240 R C 0.974 177.028 176.300 -0.410 0.000 1.110 240 R CA 1.672 57.507 56.100 -0.442 0.000 0.988 240 R CB -1.093 29.104 30.300 -0.172 0.000 0.871 240 R HN 0.424 nan 8.270 nan 0.000 0.458 241 T N -1.691 112.613 114.554 -0.417 0.000 3.215 241 T HA 0.379 4.729 4.350 0.001 0.000 0.271 241 T C 0.384 174.853 174.700 -0.385 0.000 1.012 241 T CA -0.618 61.290 62.100 -0.319 0.000 0.899 241 T CB 0.084 68.829 68.868 -0.206 0.000 1.089 241 T HN 0.016 nan 8.240 nan 0.000 0.552 242 L N 1.782 122.675 121.223 -0.550 0.000 2.436 242 L HA 0.442 4.782 4.340 0.001 0.000 0.265 242 L C -1.884 174.809 176.870 -0.295 0.000 1.168 242 L CA -2.273 52.258 54.840 -0.516 0.000 0.815 242 L CB 0.265 41.910 42.059 -0.691 0.000 1.109 242 L HN 0.042 nan 8.230 nan 0.000 0.462 243 P HA -0.007 nan 4.420 nan 0.000 0.270 243 P C 0.035 177.290 177.300 -0.076 0.000 1.223 243 P CA -0.282 62.772 63.100 -0.076 0.000 0.785 243 P CB 0.506 32.208 31.700 0.003 0.000 0.923 244 Q N 1.537 121.310 119.800 -0.045 0.000 2.170 244 Q HA -0.201 4.139 4.340 0.001 0.000 0.203 244 Q C 0.534 176.565 176.000 0.051 0.000 0.976 244 Q CA 1.752 57.544 55.803 -0.019 0.000 0.858 244 Q CB -0.090 28.646 28.738 -0.004 0.000 0.907 244 Q HN 0.498 nan 8.270 nan 0.000 0.433 245 D N -0.561 119.877 120.400 0.064 0.000 2.358 245 D HA 0.169 4.810 4.640 0.001 0.000 0.224 245 D C -0.316 176.057 176.300 0.122 0.000 1.123 245 D CA 0.044 54.104 54.000 0.100 0.000 0.833 245 D CB -0.070 40.765 40.800 0.058 0.000 0.946 245 D HN 0.267 nan 8.370 nan 0.000 0.505 246 A N 0.544 123.439 122.820 0.125 0.000 2.462 246 A HA 0.299 4.620 4.320 0.001 0.000 0.243 246 A C -0.445 177.291 177.584 0.253 0.000 1.076 246 A CA -0.527 51.628 52.037 0.197 0.000 0.773 246 A CB 0.288 19.351 19.000 0.105 0.000 1.010 246 A HN 0.454 nan 8.150 nan 0.000 0.493 247 W N 4.214 125.617 121.300 0.172 0.000 2.475 247 W HA 0.555 5.215 4.660 0.001 0.000 0.317 247 W C -1.897 174.743 176.519 0.202 0.000 1.046 247 W CA -0.916 56.534 57.345 0.175 0.000 1.215 247 W CB 1.243 30.773 29.460 0.116 0.000 1.335 247 W HN 0.529 nan 8.180 nan 0.000 0.471 248 L N 6.245 127.480 121.223 0.020 0.000 2.280 248 L HA 0.158 4.498 4.340 0.001 0.000 0.287 248 L C -0.450 176.427 176.870 0.012 0.000 1.023 248 L CA -0.843 53.985 54.840 -0.020 0.000 0.819 248 L CB 1.203 43.040 42.059 -0.369 0.000 1.212 248 L HN 0.383 nan 8.230 nan 0.000 0.420 249 H N 3.690 122.852 119.070 0.154 0.000 2.685 249 H HA 0.418 4.974 4.556 0.001 0.000 0.286 249 H C -0.965 174.446 175.328 0.139 0.000 1.102 249 H CA -0.428 55.775 56.048 0.258 0.000 1.254 249 H CB 0.317 30.297 29.762 0.362 0.000 1.397 249 H HN 0.237 nan 8.280 nan 0.000 0.473 250 F N 4.088 123.931 119.950 -0.178 0.000 2.375 250 F HA 0.306 4.833 4.527 0.001 0.000 0.333 250 F C 0.487 176.204 175.800 -0.138 0.000 1.104 250 F CA -0.073 57.837 58.000 -0.150 0.000 1.149 250 F CB 0.800 39.710 39.000 -0.150 0.000 1.190 250 F HN 0.750 nan 8.300 nan 0.000 0.533 251 H N 0.009 119.155 119.070 0.126 0.000 3.079 251 H HA 0.627 5.183 4.556 0.001 0.000 0.356 251 H C -1.003 174.340 175.328 0.025 0.000 1.221 251 H CA -1.591 54.529 56.048 0.120 0.000 1.185 251 H CB 0.823 30.774 29.762 0.315 0.000 1.882 251 H HN 0.774 nan 8.280 nan 0.000 0.543 252 C N 1.663 120.984 119.300 0.036 0.000 4.212 252 C HA 0.616 5.077 4.460 0.001 0.000 0.235 252 C C 1.494 176.502 174.990 0.030 0.000 3.607 252 C CA 0.286 59.257 59.018 -0.079 0.000 1.820 252 C CB 0.917 28.600 27.740 -0.096 0.000 4.340 252 C HN 1.012 nan 8.230 nan 0.000 0.498 253 E N 1.061 121.242 120.200 -0.032 0.000 2.075 253 E HA 0.246 4.596 4.350 0.001 0.000 0.190 253 E C 1.808 178.418 176.600 0.017 0.000 0.969 253 E CA 1.763 58.146 56.400 -0.028 0.000 0.815 253 E CB -0.395 29.283 29.700 -0.037 0.000 0.776 253 E HN 0.767 nan 8.360 nan 0.000 0.457 254 A N -0.799 122.040 122.820 0.033 0.000 2.252 254 A HA 0.478 4.799 4.320 0.001 0.000 0.213 254 A C 1.639 179.282 177.584 0.098 0.000 1.188 254 A CA 0.643 52.719 52.037 0.065 0.000 0.863 254 A CB -0.148 18.892 19.000 0.067 0.000 0.893 254 A HN 0.542 nan 8.150 nan 0.000 0.495 255 G N -1.341 107.517 108.800 0.097 0.000 2.137 255 G HA2 -0.220 3.741 3.960 0.001 0.000 0.237 255 G HA3 -0.220 3.741 3.960 0.001 0.000 0.237 255 G C 0.646 175.613 174.900 0.111 0.000 1.002 255 G CA 0.580 45.757 45.100 0.128 0.000 0.702 255 G HN 0.721 nan 8.290 nan 0.000 0.515 256 V N -0.189 119.775 119.914 0.083 0.000 3.050 256 V HA 0.449 4.570 4.120 0.001 0.000 0.223 256 V C 2.874 178.988 176.094 0.033 0.000 1.162 256 V CA 1.978 64.336 62.300 0.096 0.000 1.247 256 V CB -1.108 30.786 31.823 0.119 0.000 1.125 256 V HN 0.523 nan 8.190 nan 0.000 0.508 257 G N 0.363 109.127 108.800 -0.061 0.000 2.604 257 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 257 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 257 G C 1.648 176.569 174.900 0.034 0.000 1.265 257 G CA 1.091 46.129 45.100 -0.102 0.000 0.804 257 G HN 0.382 nan 8.290 nan 0.000 0.579 258 R N -0.413 120.070 120.500 -0.027 0.000 2.081 258 R HA -0.021 4.320 4.340 0.001 0.000 0.235 258 R C 2.942 179.241 176.300 -0.001 0.000 1.131 258 R CA 1.664 57.748 56.100 -0.027 0.000 0.960 258 R CB -0.802 29.456 30.300 -0.071 0.000 0.856 258 R HN 0.314 nan 8.270 nan 0.000 0.436 259 T N 0.294 114.835 114.554 -0.021 0.000 2.665 259 T HA -0.166 4.185 4.350 0.001 0.000 0.268 259 T C 1.834 176.489 174.700 -0.076 0.000 1.035 259 T CA 2.064 64.141 62.100 -0.039 0.000 1.151 259 T CB -0.351 68.541 68.868 0.040 0.000 0.862 259 T HN 0.347 nan 8.240 nan 0.000 0.438 260 T N 1.845 116.425 114.554 0.044 0.000 2.821 260 T HA 0.035 4.386 4.350 0.001 0.000 0.267 260 T C 2.397 177.131 174.700 0.058 0.000 1.046 260 T CA 1.019 63.184 62.100 0.108 0.000 1.139 260 T CB -0.537 68.489 68.868 0.264 0.000 0.871 260 T HN 0.429 nan 8.240 nan 0.000 0.454 261 A N 0.895 123.731 122.820 0.027 0.000 1.908 261 A HA -0.039 4.281 4.320 0.001 0.000 0.218 261 A C 1.947 179.110 177.584 -0.702 0.000 1.181 261 A CA 1.410 53.184 52.037 -0.439 0.000 0.627 261 A CB -0.961 17.644 19.000 -0.658 0.000 0.818 261 A HN 0.489 nan 8.150 nan 0.000 0.445 262 F N -0.839 118.662 119.950 -0.748 0.000 2.293 262 F HA 0.014 4.541 4.527 0.001 0.000 0.297 262 F C 2.489 177.605 175.800 -1.141 0.000 1.089 262 F CA 1.205 58.527 58.000 -1.131 0.000 1.377 262 F CB -0.288 37.845 39.000 -1.445 0.000 1.051 262 F HN 0.096 nan 8.300 nan 0.000 0.511 263 M N -0.880 118.281 119.600 -0.731 0.000 2.132 263 M HA -0.186 4.294 4.480 0.001 0.000 0.263 263 M C 2.163 178.338 176.300 -0.209 0.000 1.065 263 M CA 1.164 56.220 55.300 -0.406 0.000 1.122 263 M CB -0.517 31.983 32.600 -0.167 0.000 1.365 263 M HN -0.038 nan 8.290 nan 0.000 0.411 264 V N 0.483 120.277 119.914 -0.199 0.000 2.343 264 V HA -0.279 3.841 4.120 0.001 0.000 0.247 264 V C 2.347 178.361 176.094 -0.133 0.000 1.051 264 V CA 1.745 63.980 62.300 -0.109 0.000 1.036 264 V CB -0.469 31.310 31.823 -0.073 0.000 0.654 264 V HN 0.500 nan 8.190 nan 0.000 0.451 265 M N -0.637 118.768 119.600 -0.325 0.000 2.117 265 M HA -0.172 4.309 4.480 0.001 0.000 0.262 265 M C 2.245 178.520 176.300 -0.042 0.000 1.065 265 M CA 2.132 57.250 55.300 -0.304 0.000 1.114 265 M CB -0.763 31.340 32.600 -0.828 0.000 1.361 265 M HN 0.368 nan 8.290 nan 0.000 0.408 266 T N -0.195 114.327 114.554 -0.053 0.000 2.746 266 T HA -0.165 4.185 4.350 0.001 0.000 0.267 266 T C 1.445 176.137 174.700 -0.014 0.000 1.039 266 T CA 1.511 63.623 62.100 0.020 0.000 1.142 266 T CB -0.388 68.609 68.868 0.216 0.000 0.866 266 T HN 0.340 nan 8.240 nan 0.000 0.444 267 D N 0.937 121.341 120.400 0.007 0.000 2.123 267 D HA -0.044 4.596 4.640 0.001 0.000 0.196 267 D C 2.089 178.419 176.300 0.050 0.000 0.992 267 D CA 1.095 55.111 54.000 0.027 0.000 0.833 267 D CB -0.214 40.605 40.800 0.032 0.000 0.954 267 D HN 0.350 nan 8.370 nan 0.000 0.455 268 M N -0.490 119.160 119.600 0.083 0.000 2.159 268 M HA -0.117 4.364 4.480 0.001 0.000 0.263 268 M C 2.359 178.693 176.300 0.056 0.000 1.063 268 M CA 0.885 56.258 55.300 0.122 0.000 1.110 268 M CB -0.108 32.630 32.600 0.230 0.000 1.374 268 M HN 0.048 nan 8.290 nan 0.000 0.411 269 L N -0.308 120.927 121.223 0.020 0.000 2.056 269 L HA -0.190 4.150 4.340 0.001 0.000 0.207 269 L C 2.521 179.411 176.870 0.033 0.000 1.078 269 L CA 1.282 56.095 54.840 -0.045 0.000 0.749 269 L CB -0.471 41.375 42.059 -0.355 0.000 0.901 269 L HN 0.267 nan 8.230 nan 0.000 0.433 270 K N -0.340 120.081 120.400 0.034 0.000 2.243 270 K HA 0.008 4.328 4.320 0.001 0.000 0.201 270 K C 0.208 176.839 176.600 0.052 0.000 1.051 270 K CA 0.614 56.958 56.287 0.095 0.000 0.970 270 K CB 0.406 32.962 32.500 0.092 0.000 0.755 270 K HN 0.237 nan 8.250 nan 0.000 0.465 271 N N 1.380 120.104 118.700 0.040 0.000 2.757 271 N HA 0.116 4.856 4.740 0.001 0.000 0.296 271 N C -2.384 173.151 175.510 0.041 0.000 1.874 271 N CA -1.001 52.070 53.050 0.035 0.000 0.885 271 N CB 1.551 40.059 38.487 0.035 0.000 1.242 271 N HN 0.147 nan 8.380 nan 0.000 0.488 272 P HA -0.102 nan 4.420 nan 0.000 0.228 272 P C 1.144 178.448 177.300 0.006 0.000 1.151 272 P CA 0.998 64.090 63.100 -0.014 0.000 0.770 272 P CB 0.345 32.007 31.700 -0.063 0.000 0.786 273 S N -1.638 114.076 115.700 0.023 0.000 2.528 273 S HA 0.063 4.533 4.470 0.001 0.000 0.219 273 S C 0.886 175.525 174.600 0.066 0.000 0.985 273 S CA -0.240 57.979 58.200 0.033 0.000 0.914 273 S CB -0.915 62.294 63.200 0.016 0.000 0.776 273 S HN -0.113 nan 8.310 nan 0.000 0.526 274 V N 3.985 123.948 119.914 0.083 0.000 2.614 274 V HA 0.340 4.460 4.120 0.001 0.000 0.291 274 V C 0.915 177.092 176.094 0.138 0.000 1.049 274 V CA -0.328 62.028 62.300 0.094 0.000 1.038 274 V CB 0.924 32.797 31.823 0.083 0.000 0.980 274 V HN 0.648 nan 8.190 nan 0.000 0.481 275 S N 4.701 120.460 115.700 0.099 0.000 2.573 275 S HA 0.124 4.595 4.470 0.001 0.000 0.277 275 S C 0.910 175.509 174.600 -0.001 0.000 1.346 275 S CA -0.369 57.868 58.200 0.062 0.000 1.034 275 S CB 0.732 63.951 63.200 0.030 0.000 0.879 275 S HN 0.631 nan 8.310 nan 0.000 0.528 276 L N 2.084 123.173 121.223 -0.223 0.000 2.012 276 L HA -0.063 4.278 4.340 0.001 0.000 0.210 276 L C 2.536 179.353 176.870 -0.088 0.000 1.073 276 L CA 2.171 56.814 54.840 -0.329 0.000 0.748 276 L CB -1.045 40.571 42.059 -0.737 0.000 0.891 276 L HN 0.991 nan 8.230 nan 0.000 0.431 277 K N -0.807 119.560 120.400 -0.055 0.000 2.063 277 K HA -0.232 4.089 4.320 0.001 0.000 0.208 277 K C 1.721 178.418 176.600 0.162 0.000 1.048 277 K CA 2.024 58.342 56.287 0.051 0.000 0.928 277 K CB -0.192 32.256 32.500 -0.087 0.000 0.713 277 K HN 0.384 nan 8.250 nan 0.000 0.442 278 D N 0.676 121.150 120.400 0.123 0.000 2.117 278 D HA -0.126 4.514 4.640 0.001 0.000 0.198 278 D C 1.928 178.341 176.300 0.188 0.000 0.982 278 D CA 0.801 54.911 54.000 0.184 0.000 0.828 278 D CB -0.049 40.830 40.800 0.132 0.000 0.967 278 D HN 0.184 nan 8.370 nan 0.000 0.464 279 I N 0.730 121.381 120.570 0.135 0.000 2.127 279 I HA -0.225 3.946 4.170 0.001 0.000 0.241 279 I C 2.470 178.672 176.117 0.142 0.000 1.075 279 I CA 0.972 62.345 61.300 0.122 0.000 1.334 279 I CB -0.987 37.074 38.000 0.102 0.000 1.040 279 I HN 0.090 nan 8.210 nan 0.000 0.405 280 L N -0.974 120.335 121.223 0.144 0.000 2.046 280 L HA -0.252 4.088 4.340 0.001 0.000 0.208 280 L C 2.729 179.759 176.870 0.268 0.000 1.077 280 L CA 1.598 56.505 54.840 0.111 0.000 0.747 280 L CB -0.934 41.103 42.059 -0.036 0.000 0.896 280 L HN 0.145 nan 8.230 nan 0.000 0.432 281 Y N 0.735 121.174 120.300 0.231 0.000 2.145 281 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 281 Y C 2.982 178.988 175.900 0.178 0.000 1.145 281 Y CA 1.729 59.978 58.100 0.248 0.000 1.148 281 Y CB -0.137 38.468 38.460 0.243 0.000 0.981 281 Y HN 0.170 nan 8.280 nan 0.000 0.507 282 R N -0.215 120.463 120.500 0.297 0.000 2.092 282 R HA -0.149 4.192 4.340 0.001 0.000 0.231 282 R C 1.716 178.084 176.300 0.113 0.000 1.119 282 R CA 1.357 57.559 56.100 0.171 0.000 0.970 282 R CB -0.542 29.835 30.300 0.129 0.000 0.864 282 R HN 0.256 nan 8.270 nan 0.000 0.440 283 Q N 0.426 120.298 119.800 0.120 0.000 2.167 283 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 283 Q C 2.015 178.065 176.000 0.083 0.000 0.970 283 Q CA 1.542 57.397 55.803 0.087 0.000 0.855 283 Q CB -0.432 28.358 28.738 0.087 0.000 0.911 283 Q HN 0.663 nan 8.270 nan 0.000 0.438 284 H N 0.612 119.685 119.070 0.004 0.000 2.372 284 H HA 0.022 4.578 4.556 0.001 0.000 0.301 284 H C 0.999 176.308 175.328 -0.031 0.000 1.065 284 H CA 0.901 56.909 56.048 -0.065 0.000 1.364 284 H CB 0.518 30.172 29.762 -0.179 0.000 1.406 284 H HN 0.276 nan 8.280 nan 0.000 0.521 285 E N 0.819 120.895 120.200 -0.206 0.000 2.418 285 E HA -0.059 4.292 4.350 0.001 0.000 0.197 285 E C 1.986 178.505 176.600 -0.134 0.000 1.026 285 E CA 0.743 57.008 56.400 -0.225 0.000 0.862 285 E CB 0.082 29.764 29.700 -0.031 0.000 0.799 285 E HN 0.697 nan 8.360 nan 0.000 0.518 286 I N -4.219 116.305 120.570 -0.076 0.000 3.793 286 I HA 0.344 4.515 4.170 0.001 0.000 0.315 286 I C 1.197 177.291 176.117 -0.039 0.000 1.275 286 I CA 0.432 61.712 61.300 -0.034 0.000 1.214 286 I CB 0.508 38.510 38.000 0.004 0.000 1.018 286 I HN 0.033 nan 8.210 nan 0.000 0.439 287 G N 0.710 109.458 108.800 -0.086 0.000 2.198 287 G HA2 -0.086 3.874 3.960 0.001 0.000 0.156 287 G HA3 -0.086 3.874 3.960 0.001 0.000 0.156 287 G C 0.346 175.261 174.900 0.025 0.000 1.012 287 G CA -0.404 44.674 45.100 -0.038 0.000 0.692 287 G HN 0.742 nan 8.290 nan 0.000 0.492 288 G N -0.675 108.146 108.800 0.035 0.000 2.642 288 G HA2 0.650 4.611 3.960 0.001 0.000 0.291 288 G HA3 0.650 4.611 3.960 0.001 0.000 0.291 288 G C -0.190 174.846 174.900 0.228 0.000 1.345 288 G CA -0.853 44.325 45.100 0.129 0.000 1.043 288 G HN 0.532 nan 8.290 nan 0.000 0.528 289 F N -0.755 119.200 119.950 0.008 0.000 2.444 289 F HA 0.458 4.985 4.527 0.001 0.000 0.331 289 F C -0.220 175.342 175.800 -0.397 0.000 1.167 289 F CA -0.629 57.276 58.000 -0.158 0.000 1.262 289 F CB 0.863 39.661 39.000 -0.335 0.000 1.196 289 F HN 0.368 nan 8.300 nan 0.000 0.583 290 Y N 4.719 123.909 120.300 -1.850 0.000 2.385 290 Y HA 0.232 4.782 4.550 0.001 0.000 0.341 290 Y C -0.749 174.434 175.900 -1.195 0.000 0.965 290 Y CA -0.610 56.499 58.100 -1.652 0.000 1.180 290 Y CB 0.342 37.229 38.460 -2.623 0.000 1.139 290 Y HN 0.657 nan 8.280 nan 0.000 0.502 291 Y N 4.529 124.301 120.300 -0.880 0.000 2.583 291 Y HA 0.283 4.834 4.550 0.001 0.000 0.294 291 Y C 1.208 176.770 175.900 -0.563 0.000 1.170 291 Y CA -0.234 57.630 58.100 -0.394 0.000 1.265 291 Y CB 0.271 38.682 38.460 -0.082 0.000 1.119 291 Y HN 0.758 nan 8.280 nan 0.000 0.522 292 G N -0.069 108.015 108.800 -1.193 0.000 2.557 292 G HA2 0.217 4.177 3.960 0.001 0.000 0.302 292 G HA3 0.217 4.177 3.960 0.001 0.000 0.302 292 G C -1.096 173.806 174.900 0.004 0.000 1.311 292 G CA -0.639 44.108 45.100 -0.588 0.000 1.030 292 G HN 0.197 nan 8.290 nan 0.000 0.509 293 E N -0.902 119.405 120.200 0.178 0.000 2.360 293 E HA 0.461 4.811 4.350 0.001 0.000 0.269 293 E C -0.713 176.132 176.600 0.408 0.000 1.022 293 E CA -0.221 56.314 56.400 0.225 0.000 0.887 293 E CB 0.354 30.122 29.700 0.114 0.000 0.990 293 E HN 0.385 nan 8.360 nan 0.000 0.426 294 F N 2.126 122.153 119.950 0.128 0.000 2.693 294 F HA 0.513 5.041 4.527 0.001 0.000 0.309 294 F C -2.735 173.093 175.800 0.047 0.000 1.129 294 F CA -2.294 55.777 58.000 0.118 0.000 0.948 294 F CB 0.888 40.025 39.000 0.228 0.000 1.315 294 F HN 0.213 nan 8.300 nan 0.000 0.447 295 P HA 0.272 nan 4.420 nan 0.000 0.273 295 P C -0.374 176.781 177.300 -0.242 0.000 1.319 295 P CA 0.337 63.331 63.100 -0.177 0.000 0.885 295 P CB 0.512 32.106 31.700 -0.177 0.000 1.015 296 I N 3.210 123.496 120.570 -0.473 0.000 2.588 296 I HA 0.154 4.324 4.170 0.001 0.000 0.283 296 I C 1.019 177.052 176.117 -0.140 0.000 1.119 296 I CA 0.316 61.377 61.300 -0.399 0.000 1.419 296 I CB 0.339 38.102 38.000 -0.395 0.000 1.394 296 I HN 0.265 nan 8.210 nan 0.000 0.562 297 K N 4.763 125.126 120.400 -0.061 0.000 2.615 297 K HA 0.423 4.744 4.320 0.001 0.000 0.249 297 K C -1.015 175.578 176.600 -0.012 0.000 0.977 297 K CA -0.484 55.787 56.287 -0.027 0.000 0.833 297 K CB 1.544 34.038 32.500 -0.011 0.000 1.208 297 K HN 0.792 nan 8.250 nan 0.000 0.443 298 T N 0.031 114.582 114.554 -0.005 0.000 2.916 298 T HA 0.487 4.838 4.350 0.001 0.000 0.292 298 T C -0.356 174.341 174.700 -0.005 0.000 1.055 298 T CA -1.062 61.038 62.100 -0.000 0.000 1.009 298 T CB 1.488 70.357 68.868 0.001 0.000 1.118 298 T HN 0.395 nan 8.240 nan 0.000 0.497 299 K N 1.078 121.475 120.400 -0.005 0.000 2.276 299 K HA 0.152 4.472 4.320 0.001 0.000 0.259 299 K C 0.579 177.179 176.600 0.001 0.000 1.001 299 K CA -0.656 55.631 56.287 0.001 0.000 0.927 299 K CB 0.385 32.890 32.500 0.009 0.000 0.969 299 K HN 0.555 nan 8.250 nan 0.000 0.490 300 D N 2.018 122.423 120.400 0.007 0.000 2.133 300 D HA -0.214 4.427 4.640 0.001 0.000 0.195 300 D C 1.619 177.935 176.300 0.028 0.000 0.997 300 D CA 1.652 55.661 54.000 0.014 0.000 0.840 300 D CB 0.013 40.820 40.800 0.011 0.000 0.947 300 D HN 0.572 nan 8.370 nan 0.000 0.452 301 K N 0.307 120.720 120.400 0.022 0.000 2.362 301 K HA -0.093 4.227 4.320 0.001 0.000 0.200 301 K C 0.378 177.035 176.600 0.096 0.000 1.046 301 K CA 1.124 57.438 56.287 0.045 0.000 0.952 301 K CB 0.195 32.699 32.500 0.006 0.000 0.753 301 K HN -0.042 nan 8.250 nan 0.000 0.466 302 D N 1.283 121.685 120.400 0.005 0.000 2.501 302 D HA 0.022 4.663 4.640 0.001 0.000 0.226 302 D C 0.977 177.129 176.300 -0.247 0.000 1.198 302 D CA 0.236 54.129 54.000 -0.179 0.000 0.830 302 D CB 0.932 41.614 40.800 -0.197 0.000 1.014 302 D HN 0.335 nan 8.370 nan 0.000 0.496 303 S N 0.273 115.951 115.700 -0.036 0.000 2.442 303 S HA -0.138 4.333 4.470 0.001 0.000 0.236 303 S C 1.936 176.565 174.600 0.047 0.000 1.007 303 S CA 0.127 58.330 58.200 0.006 0.000 0.965 303 S CB -0.772 62.462 63.200 0.057 0.000 0.773 303 S HN 0.576 nan 8.310 nan 0.000 0.504 304 W N 2.024 123.357 121.300 0.054 0.000 2.465 304 W HA 0.140 4.801 4.660 0.000 0.000 0.268 304 W C 1.121 177.750 176.519 0.184 0.000 1.242 304 W CA 0.571 57.975 57.345 0.098 0.000 1.248 304 W CB -0.586 28.916 29.460 0.070 0.000 1.118 304 W HN 0.306 nan 8.180 nan 0.000 0.587 305 K N 0.737 120.779 120.400 -0.596 0.000 2.228 305 K HA -0.042 4.278 4.320 0.001 0.000 0.202 305 K C 2.139 178.704 176.600 -0.058 0.000 1.051 305 K CA 1.697 57.646 56.287 -0.563 0.000 0.960 305 K CB -0.333 31.616 32.500 -0.918 0.000 0.743 305 K HN -0.051 nan 8.250 nan 0.000 0.458 306 T N 2.438 117.023 114.554 0.052 0.000 2.597 306 T HA -0.257 4.094 4.350 0.001 0.000 0.267 306 T C 1.805 176.583 174.700 0.131 0.000 1.053 306 T CA 2.193 64.386 62.100 0.156 0.000 1.165 306 T CB -0.258 68.652 68.868 0.069 0.000 0.863 306 T HN 0.445 nan 8.240 nan 0.000 0.427 307 K N 0.314 120.728 120.400 0.024 0.000 2.283 307 K HA -0.088 4.232 4.320 0.001 0.000 0.202 307 K C 1.849 178.441 176.600 -0.014 0.000 1.048 307 K CA 1.354 57.620 56.287 -0.034 0.000 0.948 307 K CB -0.489 31.908 32.500 -0.172 0.000 0.742 307 K HN 0.418 nan 8.250 nan 0.000 0.458 308 Y N 0.018 120.428 120.300 0.182 0.000 2.314 308 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 308 Y C 1.797 177.771 175.900 0.123 0.000 1.129 308 Y CA 0.975 59.174 58.100 0.165 0.000 1.201 308 Y CB -0.194 38.348 38.460 0.136 0.000 0.999 308 Y HN -0.003 nan 8.280 nan 0.000 0.541 309 Y N -0.282 120.190 120.300 0.286 0.000 2.200 309 Y HA -0.218 4.333 4.550 0.001 0.000 0.290 309 Y C 2.460 178.484 175.900 0.207 0.000 1.137 309 Y CA 1.011 59.275 58.100 0.272 0.000 1.163 309 Y CB -0.167 38.432 38.460 0.232 0.000 0.988 309 Y HN -0.066 nan 8.280 nan 0.000 0.518 310 R N 0.065 120.731 120.500 0.275 0.000 2.081 310 R HA -0.205 4.135 4.340 0.001 0.000 0.235 310 R C 2.181 178.552 176.300 0.118 0.000 1.131 310 R CA 1.682 57.873 56.100 0.152 0.000 0.960 310 R CB -0.314 30.045 30.300 0.098 0.000 0.856 310 R HN 0.441 nan 8.270 nan 0.000 0.436 311 E N 1.345 121.618 120.200 0.121 0.000 2.077 311 E HA -0.217 4.133 4.350 0.001 0.000 0.193 311 E C 1.605 178.178 176.600 -0.045 0.000 0.989 311 E CA 1.367 57.756 56.400 -0.018 0.000 0.800 311 E CB 0.163 29.826 29.700 -0.062 0.000 0.746 311 E HN 0.213 nan 8.360 nan 0.000 0.452 312 K N 0.261 120.743 120.400 0.137 0.000 2.063 312 K HA -0.155 4.165 4.320 0.001 0.000 0.208 312 K C 2.214 178.822 176.600 0.013 0.000 1.048 312 K CA 1.637 58.016 56.287 0.153 0.000 0.928 312 K CB -0.200 32.606 32.500 0.510 0.000 0.713 312 K HN 0.245 nan 8.250 nan 0.000 0.442 313 I N 0.585 121.240 120.570 0.141 0.000 2.208 313 I HA -0.292 3.879 4.170 0.001 0.000 0.245 313 I C 2.190 178.280 176.117 -0.045 0.000 1.097 313 I CA 1.126 62.482 61.300 0.093 0.000 1.363 313 I CB -0.285 37.789 38.000 0.124 0.000 1.051 313 I HN -0.042 nan 8.210 nan 0.000 0.413 314 V N 0.296 120.160 119.914 -0.083 0.000 2.358 314 V HA -0.260 3.860 4.120 0.001 0.000 0.246 314 V C 2.461 178.428 176.094 -0.211 0.000 1.047 314 V CA 1.456 63.689 62.300 -0.111 0.000 1.035 314 V CB -0.439 31.323 31.823 -0.101 0.000 0.658 314 V HN 0.366 nan 8.190 nan 0.000 0.452 315 M N -1.018 118.305 119.600 -0.463 0.000 2.254 315 M HA -0.035 4.446 4.480 0.001 0.000 0.265 315 M C 2.193 178.047 176.300 -0.742 0.000 1.066 315 M CA 1.453 56.274 55.300 -0.798 0.000 1.123 315 M CB -0.919 30.562 32.600 -1.865 0.000 1.388 315 M HN 0.224 nan 8.290 nan 0.000 0.425 316 I N 0.518 120.707 120.570 -0.634 0.000 2.226 316 I HA -0.262 3.908 4.170 0.001 0.000 0.245 316 I C 2.115 178.220 176.117 -0.020 0.000 1.100 316 I CA 1.518 62.650 61.300 -0.279 0.000 1.374 316 I CB -0.978 36.920 38.000 -0.169 0.000 1.057 316 I HN 0.406 nan 8.210 nan 0.000 0.413 317 E N -0.061 120.126 120.200 -0.022 0.000 2.150 317 E HA -0.270 4.080 4.350 0.001 0.000 0.193 317 E C 2.092 178.810 176.600 0.197 0.000 0.985 317 E CA 0.842 57.289 56.400 0.079 0.000 0.814 317 E CB -0.072 29.651 29.700 0.037 0.000 0.752 317 E HN 0.365 nan 8.360 nan 0.000 0.466 318 Q N 0.240 120.148 119.800 0.180 0.000 2.119 318 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 318 Q C 1.683 177.987 176.000 0.506 0.000 0.972 318 Q CA 1.130 57.151 55.803 0.364 0.000 0.847 318 Q CB -0.258 28.694 28.738 0.358 0.000 0.903 318 Q HN 0.274 nan 8.270 nan 0.000 0.433 319 F N -0.664 119.411 119.950 0.210 0.000 2.186 319 F HA -0.179 4.349 4.527 0.001 0.000 0.299 319 F C 1.913 177.767 175.800 0.090 0.000 1.090 319 F CA 1.389 59.399 58.000 0.017 0.000 1.307 319 F CB -0.468 38.376 39.000 -0.259 0.000 1.019 319 F HN 0.249 nan 8.300 nan 0.000 0.489 320 Y N 1.012 121.341 120.300 0.048 0.000 2.165 320 Y HA -0.272 4.279 4.550 0.001 0.000 0.286 320 Y C 2.810 178.644 175.900 -0.109 0.000 1.155 320 Y CA 2.277 60.355 58.100 -0.037 0.000 1.164 320 Y CB -0.519 37.959 38.460 0.030 0.000 0.978 320 Y HN 0.043 nan 8.280 nan 0.000 0.513 321 R N -0.977 119.549 120.500 0.044 0.000 2.081 321 R HA -0.251 4.089 4.340 0.001 0.000 0.235 321 R C 2.266 178.343 176.300 -0.370 0.000 1.131 321 R CA 1.782 57.857 56.100 -0.042 0.000 0.960 321 R CB -0.858 29.595 30.300 0.256 0.000 0.856 321 R HN 0.567 nan 8.270 nan 0.000 0.436 322 Y N 0.772 120.647 120.300 -0.708 0.000 2.128 322 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 322 Y C 1.971 177.396 175.900 -0.791 0.000 1.154 322 Y CA 1.782 59.141 58.100 -1.235 0.000 1.149 322 Y CB -0.475 37.462 38.460 -0.871 0.000 0.976 322 Y HN -0.146 nan 8.280 nan 0.000 0.505 323 V N 0.852 120.306 119.914 -0.767 0.000 2.287 323 V HA -0.332 3.788 4.120 0.001 0.000 0.248 323 V C 2.439 178.179 176.094 -0.590 0.000 1.053 323 V CA 2.243 64.170 62.300 -0.621 0.000 1.027 323 V CB -0.731 30.800 31.823 -0.486 0.000 0.646 323 V HN 0.441 nan 8.190 nan 0.000 0.447 324 Q N -0.192 119.242 119.800 -0.610 0.000 2.124 324 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 324 Q C 2.124 177.881 176.000 -0.406 0.000 0.977 324 Q CA 1.579 57.088 55.803 -0.490 0.000 0.850 324 Q CB -0.266 28.171 28.738 -0.503 0.000 0.901 324 Q HN 0.723 nan 8.270 nan 0.000 0.429 325 E N -0.253 119.671 120.200 -0.460 0.000 2.385 325 E HA 0.031 4.381 4.350 0.001 0.000 0.194 325 E C 1.043 177.365 176.600 -0.463 0.000 1.013 325 E CA 0.102 56.284 56.400 -0.364 0.000 0.866 325 E CB 0.285 29.841 29.700 -0.240 0.000 0.832 325 E HN 0.343 nan 8.360 nan 0.000 0.500 326 N N 0.684 118.951 118.700 -0.722 0.000 2.171 326 N HA 0.030 4.770 4.740 0.001 0.000 0.212 326 N C 1.406 176.312 175.510 -1.006 0.000 1.184 326 N CA -0.018 52.572 53.050 -0.768 0.000 0.888 326 N CB 0.570 38.476 38.487 -0.968 0.000 1.038 326 N HN 0.162 nan 8.380 nan 0.000 0.517 327 R N 1.015 120.942 120.500 -0.955 0.000 2.115 327 R HA 0.151 4.491 4.340 0.001 0.000 0.230 327 R C 2.039 177.988 176.300 -0.585 0.000 1.111 327 R CA 1.176 56.680 56.100 -0.994 0.000 0.976 327 R CB -0.434 29.564 30.300 -0.504 0.000 0.870 327 R HN -0.064 nan 8.270 nan 0.000 0.445 328 A N 2.777 125.351 122.820 -0.409 0.000 1.908 328 A HA -0.218 4.102 4.320 0.001 0.000 0.218 328 A C 1.512 178.960 177.584 -0.227 0.000 1.181 328 A CA 1.866 53.748 52.037 -0.257 0.000 0.627 328 A CB -0.549 18.332 19.000 -0.197 0.000 0.818 328 A HN 0.651 nan 8.150 nan 0.000 0.445 329 D N -2.265 117.982 120.400 -0.255 0.000 2.325 329 D HA 0.327 4.968 4.640 0.001 0.000 0.225 329 D C 0.955 177.156 176.300 -0.165 0.000 1.096 329 D CA 0.603 54.501 54.000 -0.170 0.000 0.844 329 D CB -0.710 40.017 40.800 -0.122 0.000 0.925 329 D HN 0.862 nan 8.370 nan 0.000 0.513 330 G N 0.497 109.143 108.800 -0.256 0.000 2.160 330 G HA2 -0.349 3.611 3.960 0.001 0.000 0.244 330 G HA3 -0.349 3.611 3.960 0.001 0.000 0.244 330 G C -0.009 174.884 174.900 -0.012 0.000 1.022 330 G CA -0.148 44.870 45.100 -0.137 0.000 0.741 330 G HN 0.273 nan 8.290 nan 0.000 0.508 331 Y N -2.309 117.946 120.300 -0.076 0.000 3.057 331 Y HA -0.253 4.298 4.550 0.001 0.000 0.192 331 Y C 1.838 177.757 175.900 0.032 0.000 1.448 331 Y CA 0.948 59.025 58.100 -0.037 0.000 1.065 331 Y CB -1.964 36.508 38.460 0.019 0.000 1.369 331 Y HN 0.487 nan 8.280 nan 0.000 0.460 332 Q N -0.651 119.202 119.800 0.087 0.000 2.170 332 Q HA -0.029 4.312 4.340 0.001 0.000 0.203 332 Q C 0.718 176.805 176.000 0.144 0.000 0.976 332 Q CA 1.575 57.434 55.803 0.094 0.000 0.858 332 Q CB 0.206 28.973 28.738 0.047 0.000 0.907 332 Q HN 0.538 nan 8.270 nan 0.000 0.433 333 T N 3.128 117.798 114.554 0.193 0.000 2.807 333 T HA 0.367 4.718 4.350 0.001 0.000 0.279 333 T C -2.425 172.504 174.700 0.383 0.000 0.993 333 T CA -1.360 60.893 62.100 0.256 0.000 0.970 333 T CB 2.409 71.441 68.868 0.272 0.000 0.950 333 T HN 0.027 nan 8.240 nan 0.000 0.441 334 P HA 0.039 nan 4.420 nan 0.000 0.276 334 P C 0.895 178.361 177.300 0.277 0.000 1.252 334 P CA -0.762 62.537 63.100 0.331 0.000 0.802 334 P CB 1.138 32.974 31.700 0.227 0.000 1.035 335 W N 2.453 123.632 121.300 -0.202 0.000 2.318 335 W HA -0.246 4.414 4.660 0.001 0.000 0.313 335 W C 1.754 178.256 176.519 -0.029 0.000 1.221 335 W CA 2.695 59.726 57.345 -0.524 0.000 1.266 335 W CB -1.038 28.154 29.460 -0.446 0.000 1.150 335 W HN 0.463 nan 8.180 nan 0.000 0.496 336 S N 0.644 116.317 115.700 -0.046 0.000 2.370 336 S HA -0.218 4.253 4.470 0.001 0.000 0.226 336 S C 1.808 176.347 174.600 -0.101 0.000 1.033 336 S CA 1.777 59.889 58.200 -0.146 0.000 1.011 336 S CB -1.025 62.197 63.200 0.036 0.000 0.852 336 S HN 0.140 nan 8.310 nan 0.000 0.457 337 V N 0.118 120.051 119.914 0.030 0.000 2.379 337 V HA -0.064 4.056 4.120 0.001 0.000 0.245 337 V C 2.155 178.312 176.094 0.105 0.000 1.044 337 V CA 1.688 64.028 62.300 0.067 0.000 1.036 337 V CB -0.991 30.907 31.823 0.125 0.000 0.664 337 V HN 0.730 nan 8.190 nan 0.000 0.453 338 W N 0.398 121.696 121.300 -0.002 0.000 2.358 338 W HA -0.210 4.450 4.660 0.001 0.000 0.303 338 W C 2.139 178.657 176.519 -0.001 0.000 1.208 338 W CA 1.778 59.170 57.345 0.077 0.000 1.274 338 W CB -0.238 29.330 29.460 0.180 0.000 1.138 338 W HN 0.218 nan 8.180 nan 0.000 0.515 339 L N 1.641 122.801 121.223 -0.105 0.000 2.083 339 L HA -0.143 4.197 4.340 0.001 0.000 0.209 339 L C 2.259 178.942 176.870 -0.312 0.000 1.083 339 L CA 2.033 56.638 54.840 -0.393 0.000 0.752 339 L CB -0.877 40.700 42.059 -0.802 0.000 0.899 339 L HN -0.090 nan 8.230 nan 0.000 0.433 340 K N -0.849 119.420 120.400 -0.218 0.000 2.147 340 K HA -0.091 4.230 4.320 0.001 0.000 0.205 340 K C 1.942 178.423 176.600 -0.198 0.000 1.049 340 K CA 1.498 57.684 56.287 -0.167 0.000 0.936 340 K CB -0.145 32.292 32.500 -0.105 0.000 0.722 340 K HN 0.576 nan 8.250 nan 0.000 0.446 341 S N -0.631 114.926 115.700 -0.238 0.000 2.535 341 S HA 0.016 4.486 4.470 0.001 0.000 0.214 341 S C 0.237 174.425 174.600 -0.688 0.000 0.980 341 S CA -0.111 57.868 58.200 -0.369 0.000 0.907 341 S CB -0.031 62.980 63.200 -0.315 0.000 0.790 341 S HN 0.264 nan 8.310 nan 0.000 0.510 342 H N 2.394 121.106 119.070 -0.597 0.000 2.439 342 H HA 0.435 4.992 4.556 0.001 0.000 0.230 342 H C -2.845 172.185 175.328 -0.496 0.000 1.420 342 H CA -1.800 53.837 56.048 -0.685 0.000 1.305 342 H CB 0.433 29.363 29.762 -1.387 0.000 1.667 342 H HN 0.321 nan 8.280 nan 0.000 0.515 343 P HA 0.085 nan 4.420 nan 0.000 0.267 343 P C 0.157 177.396 177.300 -0.101 0.000 1.200 343 P CA -0.048 62.955 63.100 -0.161 0.000 0.772 343 P CB 1.148 32.771 31.700 -0.128 0.000 0.855 344 A N 3.919 126.696 122.820 -0.072 0.000 2.332 344 A HA 0.367 4.687 4.320 0.001 0.000 0.258 344 A C 0.188 177.753 177.584 -0.033 0.000 1.087 344 A CA -0.297 51.719 52.037 -0.034 0.000 0.802 344 A CB 0.165 19.138 19.000 -0.045 0.000 1.042 344 A HN 0.508 nan 8.150 nan 0.000 0.489 345 K N 0.786 121.177 120.400 -0.015 0.000 2.270 345 K HA 0.589 4.909 4.320 0.001 0.000 0.255 345 K C 0.104 176.708 176.600 0.007 0.000 0.936 345 K CA -0.431 55.855 56.287 -0.002 0.000 0.809 345 K CB 2.101 34.602 32.500 0.002 0.000 1.131 345 K HN 0.835 nan 8.250 nan 0.000 0.427 346 A N 0.000 122.840 122.820 0.033 0.000 2.254 346 A HA 0.000 4.320 4.320 0.001 0.000 0.244 346 A CA 0.000 52.070 52.037 0.055 0.000 0.836 346 A CB 0.000 19.068 19.000 0.113 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486