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 1sgh_1_A DATA FIRST_RESID 4 DATA SEQUENCE TISVRVTTMD AELEFAIQPN TTGKQLFDQV VKTIGLREVW FFGLQYQDTK DATA SEQUENCE GFSTWLKLNK KVTAQDVRKE SPLLFKFRAK FYPEDVSEEL IQDITQRLFF DATA SEQUENCE LQVKEGILND DIYCPPETAV LLASYAVQSK YGDFNKEVHK SGYLAGDKLL DATA SEQUENCE PQRVLEQHKL NKDQWEERIQ VWHEEHRGML REDAVLEYLK IAQDLEMYGV DATA SEQUENCE NYFSIKNKKG SELWLGVDAL GLNIYEQNDR LTPKIGFPWS EIRNISFNDK DATA SEQUENCE KFVIKPIDKK APDFVFYAPR LRINKRILAL CMGNHELYMR RRKP 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.719 174.700 0.031 0.000 1.109 4 T CA 0.000 62.114 62.100 0.024 0.000 1.349 4 T CB 0.000 68.885 68.868 0.028 0.000 0.612 5 I N 1.799 122.392 120.570 0.037 0.000 2.460 5 I HA 0.538 4.705 4.170 -0.004 0.000 0.298 5 I C 0.489 176.645 176.117 0.065 0.000 0.989 5 I CA -0.509 60.821 61.300 0.049 0.000 1.173 5 I CB 1.734 39.763 38.000 0.049 0.000 1.338 5 I HN 0.919 nan 8.210 nan 0.000 0.456 6 S N 6.091 121.833 115.700 0.070 0.000 2.415 6 S HA 0.566 5.034 4.470 -0.004 0.000 0.313 6 S C -0.462 174.202 174.600 0.106 0.000 1.067 6 S CA -0.403 57.843 58.200 0.077 0.000 1.099 6 S CB -0.113 63.123 63.200 0.059 0.000 0.991 6 S HN 0.349 nan 8.310 nan 0.000 0.491 7 V N 4.619 124.613 119.914 0.134 0.000 3.158 7 V HA 0.745 4.863 4.120 -0.004 0.000 0.315 7 V C 0.013 176.213 176.094 0.176 0.000 1.148 7 V CA -1.197 61.213 62.300 0.184 0.000 1.042 7 V CB 2.070 34.010 31.823 0.194 0.000 1.101 7 V HN 0.817 nan 8.190 nan 0.000 0.448 8 R N 0.087 120.714 120.500 0.212 0.000 2.522 8 R HA 0.609 4.947 4.340 -0.004 0.000 0.273 8 R C -2.345 174.076 176.300 0.202 0.000 1.133 8 R CA -0.284 55.906 56.100 0.150 0.000 0.969 8 R CB 2.191 32.551 30.300 0.099 0.000 1.235 8 R HN 0.545 nan 8.270 nan 0.000 0.433 9 V N 3.265 123.273 119.914 0.157 0.000 2.532 9 V HA 0.518 4.636 4.120 -0.004 0.000 0.295 9 V C -0.309 175.857 176.094 0.119 0.000 1.041 9 V CA -0.036 62.363 62.300 0.164 0.000 0.926 9 V CB 2.175 34.078 31.823 0.133 0.000 0.992 9 V HN 0.820 nan 8.190 nan 0.000 0.457 10 T N 3.599 118.252 114.554 0.165 0.000 2.829 10 T HA 0.631 4.979 4.350 -0.004 0.000 0.280 10 T C -0.059 174.766 174.700 0.207 0.000 0.999 10 T CA -0.406 61.780 62.100 0.145 0.000 0.983 10 T CB 1.643 70.586 68.868 0.125 0.000 0.968 10 T HN 0.917 nan 8.240 nan 0.000 0.446 11 T N 0.023 114.684 114.554 0.178 0.000 2.807 11 T HA 0.455 4.803 4.350 -0.004 0.000 0.277 11 T C 1.262 176.025 174.700 0.106 0.000 1.006 11 T CA -0.912 61.322 62.100 0.223 0.000 1.006 11 T CB 0.940 69.962 68.868 0.257 0.000 1.274 11 T HN 0.209 nan 8.240 nan 0.000 0.569 12 M N 1.492 121.130 119.600 0.063 0.000 2.213 12 M HA 0.040 4.518 4.480 -0.004 0.000 0.263 12 M C 1.380 177.699 176.300 0.032 0.000 1.062 12 M CA 1.850 57.160 55.300 0.016 0.000 1.105 12 M CB -1.195 31.396 32.600 -0.014 0.000 1.385 12 M HN 0.922 nan 8.290 nan 0.000 0.417 13 D N -2.282 118.148 120.400 0.050 0.000 2.318 13 D HA 0.151 4.789 4.640 -0.004 0.000 0.294 13 D C 0.369 176.692 176.300 0.038 0.000 1.091 13 D CA 0.188 54.211 54.000 0.039 0.000 0.883 13 D CB -0.110 40.711 40.800 0.035 0.000 1.545 13 D HN 0.103 nan 8.370 nan 0.000 0.513 14 A N 0.318 123.172 122.820 0.058 0.000 2.295 14 A HA 0.566 4.884 4.320 -0.004 0.000 0.318 14 A C -0.412 177.198 177.584 0.043 0.000 1.134 14 A CA -0.430 51.634 52.037 0.045 0.000 0.827 14 A CB 1.055 20.085 19.000 0.050 0.000 1.136 14 A HN 0.117 nan 8.150 nan 0.000 0.493 15 E N 1.924 122.131 120.200 0.011 0.000 2.331 15 E HA 0.450 4.798 4.350 -0.004 0.000 0.243 15 E C -1.317 175.256 176.600 -0.045 0.000 0.925 15 E CA -0.217 56.184 56.400 0.002 0.000 0.760 15 E CB 0.653 30.352 29.700 -0.000 0.000 1.254 15 E HN 0.645 nan 8.360 nan 0.000 0.419 16 L N 2.699 123.885 121.223 -0.062 0.000 2.357 16 L HA 0.462 4.800 4.340 -0.004 0.000 0.273 16 L C 0.455 177.197 176.870 -0.213 0.000 1.080 16 L CA -0.555 54.169 54.840 -0.192 0.000 0.803 16 L CB 1.152 43.082 42.059 -0.215 0.000 1.174 16 L HN 0.434 nan 8.230 nan 0.000 0.443 17 E N 1.154 121.116 120.200 -0.397 0.000 2.299 17 E HA 0.662 5.010 4.350 -0.004 0.000 0.265 17 E C -1.359 174.923 176.600 -0.531 0.000 0.911 17 E CA -0.438 55.799 56.400 -0.272 0.000 0.789 17 E CB 2.857 32.460 29.700 -0.163 0.000 1.246 17 E HN 0.214 nan 8.360 nan 0.000 0.427 18 F N -0.573 119.370 119.950 -0.011 0.000 3.090 18 F HA 0.682 5.208 4.527 -0.002 0.000 0.324 18 F C -1.005 174.788 175.800 -0.012 0.000 1.189 18 F CA -0.626 57.360 58.000 -0.023 0.000 0.907 18 F CB 1.333 40.304 39.000 -0.049 0.000 1.445 18 F HN 0.490 nan 8.300 nan 0.000 0.500 19 A N 0.946 123.937 122.820 0.285 0.000 2.582 19 A HA 0.845 5.163 4.320 -0.004 0.000 0.297 19 A C -1.789 175.828 177.584 0.054 0.000 1.059 19 A CA -0.417 51.694 52.037 0.125 0.000 0.705 19 A CB 1.482 20.541 19.000 0.097 0.000 1.279 19 A HN 1.132 nan 8.150 nan 0.000 0.404 20 I N -1.325 119.255 120.570 0.016 0.000 2.947 20 I HA 0.578 4.746 4.170 -0.004 0.000 0.301 20 I C -0.458 175.655 176.117 -0.007 0.000 1.453 20 I CA -1.061 60.227 61.300 -0.020 0.000 0.984 20 I CB 2.015 39.972 38.000 -0.071 0.000 1.333 20 I HN 0.869 nan 8.210 nan 0.000 0.475 21 Q N 2.718 122.511 119.800 -0.011 0.000 2.317 21 Q HA 0.456 4.794 4.340 -0.004 0.000 0.229 21 Q C -2.239 173.757 176.000 -0.007 0.000 0.984 21 Q CA -1.527 54.273 55.803 -0.004 0.000 0.911 21 Q CB 0.780 29.515 28.738 -0.005 0.000 1.217 21 Q HN 0.458 nan 8.270 nan 0.000 0.501 22 P HA -0.075 nan 4.420 nan 0.000 0.278 22 P C -0.231 177.068 177.300 -0.002 0.000 1.366 22 P CA 1.143 64.245 63.100 0.004 0.000 0.750 22 P CB -0.141 31.564 31.700 0.009 0.000 1.271 23 N N -1.666 117.028 118.700 -0.011 0.000 2.646 23 N HA -0.016 4.722 4.740 -0.004 0.000 0.214 23 N C -0.113 175.382 175.510 -0.024 0.000 1.042 23 N CA 0.383 53.424 53.050 -0.014 0.000 0.925 23 N CB -0.236 38.243 38.487 -0.013 0.000 1.383 23 N HN -0.217 nan 8.380 nan 0.000 0.439 24 T N 0.664 115.196 114.554 -0.037 0.000 2.770 24 T HA -0.036 4.312 4.350 -0.004 0.000 0.287 24 T C 0.432 175.099 174.700 -0.055 0.000 1.025 24 T CA 1.148 63.213 62.100 -0.057 0.000 1.143 24 T CB -0.228 68.587 68.868 -0.089 0.000 1.077 24 T HN 0.580 nan 8.240 nan 0.000 0.476 25 T N -0.558 113.962 114.554 -0.057 0.000 2.883 25 T HA 0.691 5.039 4.350 -0.004 0.000 0.284 25 T C 1.555 176.222 174.700 -0.056 0.000 1.041 25 T CA -0.393 61.679 62.100 -0.046 0.000 1.007 25 T CB 1.628 70.477 68.868 -0.031 0.000 1.220 25 T HN 0.541 nan 8.240 nan 0.000 0.552 26 G N 1.133 109.912 108.800 -0.035 0.000 2.844 26 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.211 26 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.211 26 G C 1.288 176.188 174.900 0.001 0.000 1.368 26 G CA 1.641 46.734 45.100 -0.012 0.000 0.815 26 G HN 1.031 nan 8.290 nan 0.000 0.649 27 K N 0.344 120.714 120.400 -0.049 0.000 2.017 27 K HA -0.344 3.973 4.320 -0.004 0.000 0.229 27 K C 2.523 179.138 176.600 0.026 0.000 1.004 27 K CA 2.822 59.063 56.287 -0.076 0.000 0.991 27 K CB -1.167 31.284 32.500 -0.081 0.000 0.773 27 K HN 0.627 nan 8.250 nan 0.000 0.453 28 Q N -0.286 119.507 119.800 -0.011 0.000 1.861 28 Q HA -0.249 4.089 4.340 -0.004 0.000 0.242 28 Q C 2.053 178.027 176.000 -0.042 0.000 1.025 28 Q CA 2.097 57.884 55.803 -0.026 0.000 0.886 28 Q CB -0.795 27.909 28.738 -0.056 0.000 0.969 28 Q HN 0.448 nan 8.270 nan 0.000 0.418 29 L N 0.591 121.752 121.223 -0.105 0.000 2.056 29 L HA -0.310 4.028 4.340 -0.004 0.000 0.237 29 L C 2.046 178.823 176.870 -0.154 0.000 1.106 29 L CA 2.436 57.150 54.840 -0.210 0.000 0.829 29 L CB -1.340 40.582 42.059 -0.228 0.000 0.924 29 L HN 0.372 nan 8.230 nan 0.000 0.447 30 F N 1.183 121.015 119.950 -0.196 0.000 2.088 30 F HA -0.433 4.093 4.527 -0.001 0.000 0.296 30 F C 2.444 178.153 175.800 -0.151 0.000 1.161 30 F CA 2.679 60.602 58.000 -0.129 0.000 1.236 30 F CB -1.020 37.965 39.000 -0.024 0.000 0.936 30 F HN 0.449 nan 8.300 nan 0.000 0.528 31 D N -0.138 120.426 120.400 0.272 0.000 2.218 31 D HA -0.300 4.338 4.640 -0.004 0.000 0.194 31 D C 2.093 178.364 176.300 -0.048 0.000 1.007 31 D CA 2.093 56.166 54.000 0.121 0.000 0.879 31 D CB -0.764 40.112 40.800 0.128 0.000 0.918 31 D HN 0.625 nan 8.370 nan 0.000 0.449 32 Q N 0.209 119.927 119.800 -0.137 0.000 2.112 32 Q HA -0.129 4.209 4.340 -0.004 0.000 0.206 32 Q C 2.518 178.464 176.000 -0.090 0.000 0.987 32 Q CA 0.994 56.684 55.803 -0.189 0.000 0.858 32 Q CB -0.058 28.399 28.738 -0.468 0.000 0.905 32 Q HN 0.216 nan 8.270 nan 0.000 0.420 33 V N 0.633 120.441 119.914 -0.177 0.000 2.255 33 V HA -0.197 3.921 4.120 -0.004 0.000 0.243 33 V C 2.356 178.338 176.094 -0.187 0.000 1.038 33 V CA 1.567 63.804 62.300 -0.104 0.000 1.008 33 V CB -0.554 31.049 31.823 -0.367 0.000 0.645 33 V HN 0.438 nan 8.190 nan 0.000 0.449 34 V N -0.138 119.589 119.914 -0.311 0.000 2.764 34 V HA -0.317 3.801 4.120 -0.004 0.000 0.261 34 V C 2.232 178.282 176.094 -0.073 0.000 1.108 34 V CA 2.727 64.905 62.300 -0.203 0.000 1.129 34 V CB -0.793 30.911 31.823 -0.198 0.000 0.701 34 V HN 0.568 nan 8.190 nan 0.000 0.495 35 K N 0.986 121.358 120.400 -0.046 0.000 2.021 35 K HA -0.020 4.298 4.320 -0.004 0.000 0.205 35 K C 2.154 178.758 176.600 0.008 0.000 1.047 35 K CA 2.026 58.312 56.287 -0.001 0.000 0.943 35 K CB -0.799 31.709 32.500 0.012 0.000 0.725 35 K HN 0.589 nan 8.250 nan 0.000 0.439 36 T N 2.621 117.188 114.554 0.021 0.000 2.607 36 T HA -0.177 4.171 4.350 -0.004 0.000 0.267 36 T C 1.646 176.345 174.700 -0.001 0.000 1.049 36 T CA 1.880 63.992 62.100 0.019 0.000 1.162 36 T CB -0.663 68.224 68.868 0.032 0.000 0.863 36 T HN 0.497 nan 8.240 nan 0.000 0.424 37 I N 0.232 120.796 120.570 -0.010 0.000 3.492 37 I HA 0.283 4.451 4.170 -0.004 0.000 0.305 37 I C 1.706 177.827 176.117 0.007 0.000 1.256 37 I CA 0.416 61.720 61.300 0.007 0.000 1.244 37 I CB -1.623 36.401 38.000 0.041 0.000 1.001 37 I HN 0.418 nan 8.210 nan 0.000 0.536 38 G N 1.704 110.505 108.800 0.002 0.000 2.219 38 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.271 38 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.271 38 G C 0.237 175.136 174.900 -0.002 0.000 0.991 38 G CA 0.723 45.825 45.100 0.005 0.000 0.685 38 G HN 0.516 nan 8.290 nan 0.000 0.531 39 L N -0.397 120.814 121.223 -0.020 0.000 2.482 39 L HA 0.569 4.907 4.340 -0.004 0.000 0.273 39 L C 1.173 178.021 176.870 -0.037 0.000 1.228 39 L CA 0.686 55.489 54.840 -0.062 0.000 0.827 39 L CB 0.398 42.382 42.059 -0.126 0.000 1.099 39 L HN 0.266 nan 8.230 nan 0.000 0.494 40 R N 2.526 123.000 120.500 -0.043 0.000 2.452 40 R HA 0.179 4.517 4.340 -0.004 0.000 0.361 40 R C -0.520 175.812 176.300 0.054 0.000 0.918 40 R CA 0.077 56.202 56.100 0.041 0.000 1.080 40 R CB 0.253 30.596 30.300 0.072 0.000 1.471 40 R HN 0.782 nan 8.270 nan 0.000 0.633 41 E N -0.080 120.019 120.200 -0.168 0.000 2.948 41 E HA -0.029 4.318 4.350 -0.004 0.000 0.186 41 E C 1.163 177.200 176.600 -0.938 0.000 0.951 41 E CA 0.057 56.029 56.400 -0.714 0.000 1.308 41 E CB 1.180 30.609 29.700 -0.453 0.000 1.037 41 E HN 0.132 nan 8.360 nan 0.000 0.469 42 V N -0.124 119.623 119.914 -0.278 0.000 2.876 42 V HA -0.220 3.898 4.120 -0.004 0.000 0.265 42 V C 1.092 177.362 176.094 0.293 0.000 1.135 42 V CA 1.492 63.804 62.300 0.020 0.000 1.152 42 V CB -1.247 30.755 31.823 0.299 0.000 0.727 42 V HN 0.540 nan 8.190 nan 0.000 0.511 43 W N -1.405 120.023 121.300 0.214 0.000 2.264 43 W HA 0.587 5.244 4.660 -0.004 0.000 0.445 43 W C 0.734 177.216 176.519 -0.062 0.000 0.720 43 W CA -0.857 56.512 57.345 0.040 0.000 2.352 43 W CB -1.238 28.119 29.460 -0.172 0.000 0.851 43 W HN 0.163 nan 8.180 nan 0.000 0.582 44 F N -1.851 118.344 119.950 0.408 0.000 1.890 44 F HA 0.221 4.747 4.527 -0.003 0.000 0.261 44 F C 1.117 177.154 175.800 0.395 0.000 1.066 44 F CA -0.721 57.565 58.000 0.477 0.000 1.235 44 F CB -0.246 39.020 39.000 0.444 0.000 1.548 44 F HN -0.334 nan 8.300 nan 0.000 0.593 45 F N 1.086 121.183 119.950 0.245 0.000 2.480 45 F HA 0.506 5.030 4.527 -0.004 0.000 0.319 45 F C 0.888 176.853 175.800 0.274 0.000 1.230 45 F CA -0.146 57.878 58.000 0.040 0.000 1.285 45 F CB -0.450 38.427 39.000 -0.205 0.000 1.208 45 F HN 0.060 nan 8.300 nan 0.000 0.579 46 G N -0.557 108.532 108.800 0.483 0.000 2.548 46 G HA2 0.571 4.529 3.960 -0.004 0.000 0.301 46 G HA3 0.571 4.529 3.960 -0.004 0.000 0.301 46 G C -2.232 173.179 174.900 0.850 0.000 1.349 46 G CA -1.006 44.471 45.100 0.627 0.000 0.792 46 G HN 0.511 nan 8.290 nan 0.000 0.481 47 L N 0.461 122.245 121.223 0.935 0.000 2.341 47 L HA 0.625 4.963 4.340 -0.004 0.000 0.278 47 L C -0.128 177.221 176.870 0.798 0.000 1.005 47 L CA -0.633 54.698 54.840 0.819 0.000 0.818 47 L CB 2.099 44.495 42.059 0.562 0.000 1.259 47 L HN 0.592 nan 8.230 nan 0.000 0.418 48 Q N 2.502 122.548 119.800 0.411 0.000 2.306 48 Q HA 0.616 4.954 4.340 -0.004 0.000 0.265 48 Q C -1.687 174.450 176.000 0.227 0.000 1.022 48 Q CA -0.549 55.250 55.803 -0.008 0.000 0.853 48 Q CB 2.201 30.617 28.738 -0.538 0.000 1.327 48 Q HN 0.447 nan 8.270 nan 0.000 0.449 49 Y N -0.949 119.251 120.300 -0.167 0.000 2.656 49 Y HA 0.452 5.000 4.550 -0.004 0.000 0.334 49 Y C -1.710 174.050 175.900 -0.232 0.000 1.179 49 Y CA -1.334 56.573 58.100 -0.322 0.000 1.050 49 Y CB 0.940 39.011 38.460 -0.649 0.000 1.308 49 Y HN 0.371 nan 8.280 nan 0.000 0.456 50 Q N 3.211 122.825 119.800 -0.310 0.000 2.322 50 Q HA 0.231 4.568 4.340 -0.004 0.000 0.256 50 Q C -0.662 175.204 176.000 -0.225 0.000 0.960 50 Q CA -0.143 55.493 55.803 -0.278 0.000 0.934 50 Q CB 1.072 29.719 28.738 -0.151 0.000 1.200 50 Q HN 0.894 nan 8.270 nan 0.000 0.435 51 D N 0.544 120.764 120.400 -0.300 0.000 2.348 51 D HA 0.025 4.663 4.640 -0.004 0.000 0.272 51 D C 1.252 177.545 176.300 -0.011 0.000 1.237 51 D CA 0.142 54.075 54.000 -0.111 0.000 1.042 51 D CB 0.086 40.805 40.800 -0.134 0.000 1.117 51 D HN 0.424 nan 8.370 nan 0.000 0.548 52 T N -3.282 111.287 114.554 0.025 0.000 2.781 52 T HA -0.053 4.295 4.350 -0.004 0.000 0.252 52 T C 1.610 176.326 174.700 0.026 0.000 1.039 52 T CA 0.426 62.543 62.100 0.028 0.000 1.147 52 T CB -0.374 68.515 68.868 0.035 0.000 0.865 52 T HN 0.141 nan 8.240 nan 0.000 0.423 53 K N 2.015 122.424 120.400 0.016 0.000 2.071 53 K HA -0.089 4.229 4.320 -0.004 0.000 0.217 53 K C 1.959 178.623 176.600 0.108 0.000 1.054 53 K CA 1.948 58.249 56.287 0.023 0.000 0.937 53 K CB -1.090 31.369 32.500 -0.068 0.000 0.719 53 K HN 0.768 nan 8.250 nan 0.000 0.454 54 G N -1.059 107.847 108.800 0.177 0.000 2.731 54 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.219 54 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.219 54 G C -0.214 174.867 174.900 0.302 0.000 0.989 54 G CA -0.612 44.615 45.100 0.212 0.000 0.871 54 G HN 0.053 nan 8.290 nan 0.000 0.591 55 F N 1.478 121.354 119.950 -0.123 0.000 2.535 55 F HA 0.806 5.332 4.527 -0.001 0.000 0.367 55 F C 0.766 176.412 175.800 -0.256 0.000 1.096 55 F CA -1.418 56.491 58.000 -0.151 0.000 1.088 55 F CB 1.515 40.446 39.000 -0.116 0.000 1.387 55 F HN -0.045 nan 8.300 nan 0.000 0.494 56 S N -0.100 115.544 115.700 -0.093 0.000 2.433 56 S HA 0.720 5.188 4.470 -0.004 0.000 0.310 56 S C -0.564 173.832 174.600 -0.341 0.000 1.097 56 S CA -0.624 57.405 58.200 -0.285 0.000 1.103 56 S CB 1.208 64.242 63.200 -0.277 0.000 0.992 56 S HN 0.523 nan 8.310 nan 0.000 0.469 57 T N 1.306 115.530 114.554 -0.550 0.000 2.887 57 T HA 0.475 4.823 4.350 -0.004 0.000 0.292 57 T C -1.189 173.480 174.700 -0.051 0.000 1.087 57 T CA -0.790 61.103 62.100 -0.345 0.000 1.009 57 T CB 0.821 69.565 68.868 -0.207 0.000 1.203 57 T HN 0.629 nan 8.240 nan 0.000 0.518 58 W N 1.633 123.126 121.300 0.321 0.000 2.332 58 W HA 0.571 5.227 4.660 -0.006 0.000 0.306 58 W C 0.169 176.933 176.519 0.408 0.000 1.149 58 W CA -0.853 56.709 57.345 0.363 0.000 1.271 58 W CB 0.526 30.127 29.460 0.235 0.000 1.243 58 W HN 0.408 nan 8.180 nan 0.000 0.459 59 L N 4.480 126.095 121.223 0.653 0.000 2.503 59 L HA -0.040 4.298 4.340 -0.004 0.000 0.287 59 L C 0.326 177.362 176.870 0.277 0.000 1.252 59 L CA 0.925 55.971 54.840 0.343 0.000 0.835 59 L CB 0.377 42.597 42.059 0.268 0.000 1.099 59 L HN 0.198 nan 8.230 nan 0.000 0.516 60 K N 5.340 125.837 120.400 0.161 0.000 2.354 60 K HA 0.216 4.533 4.320 -0.004 0.000 0.257 60 K C 0.972 177.602 176.600 0.050 0.000 1.062 60 K CA -0.196 56.158 56.287 0.112 0.000 0.971 60 K CB 0.806 33.365 32.500 0.099 0.000 1.305 60 K HN 0.641 nan 8.250 nan 0.000 0.449 61 L N 1.309 122.542 121.223 0.016 0.000 2.021 61 L HA -0.313 4.025 4.340 -0.004 0.000 0.215 61 L C 1.714 178.562 176.870 -0.038 0.000 1.074 61 L CA 1.623 56.432 54.840 -0.051 0.000 0.760 61 L CB -0.321 41.630 42.059 -0.179 0.000 0.889 61 L HN 0.606 nan 8.230 nan 0.000 0.433 62 N N -0.612 118.074 118.700 -0.023 0.000 2.449 62 N HA -0.028 4.710 4.740 -0.004 0.000 0.191 62 N C 0.194 175.704 175.510 -0.000 0.000 1.161 62 N CA 0.374 53.415 53.050 -0.015 0.000 0.863 62 N CB 0.272 38.752 38.487 -0.011 0.000 0.980 62 N HN 0.230 nan 8.380 nan 0.000 0.458 63 K N 0.389 120.793 120.400 0.007 0.000 2.433 63 K HA 0.395 4.713 4.320 -0.004 0.000 0.252 63 K C -0.538 176.065 176.600 0.005 0.000 1.015 63 K CA -0.656 55.639 56.287 0.013 0.000 0.860 63 K CB 1.855 34.374 32.500 0.032 0.000 1.359 63 K HN -0.103 nan 8.250 nan 0.000 0.452 64 K N 1.155 121.559 120.400 0.007 0.000 2.349 64 K HA 0.083 4.401 4.320 -0.004 0.000 0.288 64 K C 0.754 177.357 176.600 0.005 0.000 1.058 64 K CA -0.163 56.124 56.287 0.000 0.000 0.953 64 K CB 0.783 33.286 32.500 0.005 0.000 0.997 64 K HN 0.251 nan 8.250 nan 0.000 0.477 65 V N 2.705 122.613 119.914 -0.011 0.000 2.469 65 V HA -0.310 3.808 4.120 -0.004 0.000 0.251 65 V C 2.447 178.551 176.094 0.018 0.000 1.064 65 V CA 2.465 64.759 62.300 -0.011 0.000 1.066 65 V CB -1.086 30.716 31.823 -0.035 0.000 0.667 65 V HN 0.969 nan 8.190 nan 0.000 0.461 66 T N -0.523 114.043 114.554 0.020 0.000 2.652 66 T HA -0.234 4.114 4.350 -0.004 0.000 0.267 66 T C 2.034 176.757 174.700 0.038 0.000 1.039 66 T CA 1.614 63.734 62.100 0.033 0.000 1.153 66 T CB -0.783 68.100 68.868 0.024 0.000 0.863 66 T HN 0.520 nan 8.240 nan 0.000 0.428 67 A N 2.357 125.197 122.820 0.032 0.000 1.915 67 A HA -0.167 4.151 4.320 -0.004 0.000 0.220 67 A C 1.598 179.214 177.584 0.053 0.000 1.198 67 A CA 1.397 53.457 52.037 0.037 0.000 0.647 67 A CB -1.014 18.005 19.000 0.033 0.000 0.825 67 A HN 0.787 nan 8.150 nan 0.000 0.456 68 Q N 0.878 120.713 119.800 0.058 0.000 2.395 68 Q HA 0.146 4.484 4.340 -0.004 0.000 0.271 68 Q C -0.982 175.083 176.000 0.109 0.000 1.026 68 Q CA 0.032 55.888 55.803 0.087 0.000 0.900 68 Q CB 0.255 29.026 28.738 0.055 0.000 1.266 68 Q HN 0.479 nan 8.270 nan 0.000 0.430 69 D N 2.374 122.872 120.400 0.163 0.000 2.713 69 D HA 0.077 4.715 4.640 -0.004 0.000 0.229 69 D C 0.282 176.729 176.300 0.244 0.000 1.136 69 D CA -0.044 54.053 54.000 0.163 0.000 1.010 69 D CB -0.264 40.609 40.800 0.122 0.000 1.084 69 D HN 0.301 nan 8.370 nan 0.000 0.495 70 V N -0.569 119.483 119.914 0.229 0.000 2.843 70 V HA 0.120 4.238 4.120 -0.004 0.000 0.305 70 V C 0.721 176.900 176.094 0.141 0.000 1.065 70 V CA -0.956 61.499 62.300 0.258 0.000 1.116 70 V CB 0.928 32.831 31.823 0.134 0.000 0.968 70 V HN 0.266 nan 8.190 nan 0.000 0.487 71 R N 3.680 124.240 120.500 0.100 0.000 2.483 71 R HA 0.080 4.418 4.340 -0.004 0.000 0.329 71 R C 0.421 176.746 176.300 0.042 0.000 0.961 71 R CA -0.019 56.106 56.100 0.042 0.000 1.041 71 R CB 0.152 30.452 30.300 0.000 0.000 0.930 71 R HN 0.873 nan 8.270 nan 0.000 0.413 72 K N 5.453 125.879 120.400 0.043 0.000 2.419 72 K HA -0.047 4.271 4.320 -0.004 0.000 0.282 72 K C -0.650 175.970 176.600 0.033 0.000 1.056 72 K CA 0.768 57.080 56.287 0.042 0.000 1.035 72 K CB 0.222 32.745 32.500 0.038 0.000 0.921 72 K HN 0.971 nan 8.250 nan 0.000 0.472 73 E N 1.228 121.450 120.200 0.037 0.000 2.011 73 E HA 0.255 4.603 4.350 -0.004 0.000 0.233 73 E C -1.476 175.149 176.600 0.041 0.000 1.581 73 E CA -1.095 55.325 56.400 0.032 0.000 0.998 73 E CB 0.484 30.198 29.700 0.022 0.000 1.568 73 E HN 0.283 nan 8.360 nan 0.000 0.554 74 S N 0.606 116.329 115.700 0.038 0.000 2.560 74 S HA 0.422 4.890 4.470 -0.004 0.000 0.283 74 S C -2.702 171.922 174.600 0.040 0.000 1.141 74 S CA -0.847 57.381 58.200 0.046 0.000 0.902 74 S CB 1.232 64.458 63.200 0.043 0.000 1.104 74 S HN 0.573 nan 8.310 nan 0.000 0.454 75 P HA 0.366 nan 4.420 nan 0.000 0.282 75 P C -0.691 176.661 177.300 0.087 0.000 1.286 75 P CA -0.596 62.548 63.100 0.072 0.000 0.777 75 P CB 0.466 32.212 31.700 0.077 0.000 1.184 76 L N -0.164 121.141 121.223 0.136 0.000 2.375 76 L HA 0.347 4.685 4.340 -0.004 0.000 0.271 76 L C 0.173 177.160 176.870 0.196 0.000 1.107 76 L CA -0.710 54.229 54.840 0.164 0.000 0.806 76 L CB 0.518 42.762 42.059 0.309 0.000 1.146 76 L HN 0.238 nan 8.230 nan 0.000 0.447 77 L N 3.361 124.621 121.223 0.061 0.000 2.356 77 L HA 0.495 4.833 4.340 -0.004 0.000 0.277 77 L C -1.169 175.663 176.870 -0.065 0.000 0.996 77 L CA -0.348 54.538 54.840 0.078 0.000 0.822 77 L CB 1.592 43.664 42.059 0.022 0.000 1.256 77 L HN 0.342 nan 8.230 nan 0.000 0.413 78 F N 1.778 121.792 119.950 0.107 0.000 2.540 78 F HA 0.484 5.008 4.527 -0.005 0.000 0.317 78 F C 0.189 176.068 175.800 0.132 0.000 1.104 78 F CA -0.805 57.275 58.000 0.134 0.000 0.913 78 F CB 2.093 41.172 39.000 0.131 0.000 1.170 78 F HN 0.248 nan 8.300 nan 0.000 0.450 79 K N 2.079 122.666 120.400 0.311 0.000 2.118 79 K HA 0.375 4.692 4.320 -0.004 0.000 0.267 79 K C -1.340 175.492 176.600 0.388 0.000 0.991 79 K CA -0.683 55.751 56.287 0.244 0.000 0.916 79 K CB 1.649 34.203 32.500 0.090 0.000 1.041 79 K HN 0.454 nan 8.250 nan 0.000 0.455 80 F N 4.060 124.099 119.950 0.149 0.000 2.363 80 F HA 0.303 4.827 4.527 -0.004 0.000 0.366 80 F C -0.677 175.193 175.800 0.116 0.000 1.083 80 F CA -0.987 57.114 58.000 0.168 0.000 1.176 80 F CB 0.213 39.290 39.000 0.128 0.000 1.432 80 F HN 0.319 nan 8.300 nan 0.000 0.482 81 R N 3.363 123.906 120.500 0.072 0.000 2.494 81 R HA 0.732 5.070 4.340 -0.004 0.000 0.305 81 R C -0.336 175.710 176.300 -0.424 0.000 0.959 81 R CA -1.144 54.845 56.100 -0.185 0.000 0.864 81 R CB 1.638 31.978 30.300 0.066 0.000 1.159 81 R HN 0.561 nan 8.270 nan 0.000 0.446 82 A N 2.583 124.739 122.820 -1.107 0.000 2.524 82 A HA -0.008 4.310 4.320 -0.004 0.000 0.250 82 A C 1.009 178.174 177.584 -0.699 0.000 1.078 82 A CA 0.154 51.354 52.037 -1.394 0.000 0.761 82 A CB 0.292 17.933 19.000 -2.265 0.000 1.012 82 A HN 0.949 nan 8.150 nan 0.000 0.500 83 K N 1.939 122.076 120.400 -0.437 0.000 2.044 83 K HA 0.084 4.402 4.320 -0.004 0.000 0.204 83 K C -0.553 175.803 176.600 -0.406 0.000 1.045 83 K CA 0.759 56.716 56.287 -0.550 0.000 0.951 83 K CB -0.012 31.892 32.500 -0.993 0.000 0.738 83 K HN 0.641 nan 8.250 nan 0.000 0.443 84 F N 0.180 120.227 119.950 0.163 0.000 2.458 84 F HA 0.347 4.871 4.527 -0.005 0.000 0.330 84 F C -0.262 175.829 175.800 0.484 0.000 1.082 84 F CA -1.152 57.105 58.000 0.427 0.000 0.995 84 F CB 0.699 39.979 39.000 0.466 0.000 1.170 84 F HN -0.106 nan 8.300 nan 0.000 0.478 85 Y N 1.616 122.207 120.300 0.485 0.000 2.453 85 Y HA 0.473 5.021 4.550 -0.004 0.000 0.326 85 Y C -2.229 173.860 175.900 0.314 0.000 1.186 85 Y CA -2.891 55.367 58.100 0.263 0.000 1.200 85 Y CB 0.692 39.183 38.460 0.051 0.000 1.247 85 Y HN 0.291 nan 8.280 nan 0.000 0.482 86 P HA 0.190 nan 4.420 nan 0.000 0.290 86 P C -0.505 176.923 177.300 0.213 0.000 1.276 86 P CA -0.321 62.914 63.100 0.225 0.000 0.808 86 P CB 1.604 33.248 31.700 -0.093 0.000 0.966 87 E N 1.176 121.498 120.200 0.203 0.000 2.130 87 E HA -0.184 4.164 4.350 -0.004 0.000 0.196 87 E C 0.193 176.830 176.600 0.061 0.000 0.998 87 E CA 1.345 57.815 56.400 0.117 0.000 0.806 87 E CB -0.005 29.720 29.700 0.042 0.000 0.738 87 E HN 0.467 nan 8.360 nan 0.000 0.459 88 D N -0.523 119.902 120.400 0.042 0.000 2.330 88 D HA 0.041 4.679 4.640 -0.004 0.000 0.249 88 D C 0.887 177.172 176.300 -0.024 0.000 1.306 88 D CA -0.211 53.786 54.000 -0.005 0.000 0.956 88 D CB 1.195 41.992 40.800 -0.006 0.000 1.261 88 D HN -0.066 nan 8.370 nan 0.000 0.544 89 V N 2.085 121.958 119.914 -0.069 0.000 2.226 89 V HA -0.293 3.825 4.120 -0.004 0.000 0.254 89 V C 2.268 178.316 176.094 -0.076 0.000 1.065 89 V CA 2.458 64.684 62.300 -0.123 0.000 1.039 89 V CB -1.624 30.112 31.823 -0.146 0.000 0.653 89 V HN 0.543 nan 8.190 nan 0.000 0.450 90 S N 2.733 118.398 115.700 -0.058 0.000 2.425 90 S HA -0.436 4.032 4.470 -0.004 0.000 0.256 90 S C 1.983 176.577 174.600 -0.010 0.000 1.101 90 S CA 3.121 61.302 58.200 -0.032 0.000 1.188 90 S CB -0.897 62.286 63.200 -0.029 0.000 1.085 90 S HN 1.032 nan 8.310 nan 0.000 0.439 91 E N -0.068 120.133 120.200 0.001 0.000 2.474 91 E HA 0.122 4.470 4.350 -0.004 0.000 0.194 91 E C 1.576 178.209 176.600 0.055 0.000 1.041 91 E CA 0.624 57.039 56.400 0.025 0.000 0.874 91 E CB -0.111 29.604 29.700 0.026 0.000 0.914 91 E HN 0.791 nan 8.360 nan 0.000 0.498 92 E N 0.726 120.959 120.200 0.056 0.000 2.413 92 E HA 0.191 4.539 4.350 -0.004 0.000 0.203 92 E C 0.226 176.884 176.600 0.097 0.000 0.957 92 E CA -0.124 56.351 56.400 0.125 0.000 0.950 92 E CB 0.552 30.362 29.700 0.183 0.000 0.957 92 E HN 0.201 nan 8.360 nan 0.000 0.497 93 L N 1.562 122.782 121.223 -0.003 0.000 2.312 93 L HA 0.386 4.724 4.340 -0.004 0.000 0.281 93 L C 0.753 177.628 176.870 0.009 0.000 1.070 93 L CA -0.035 54.783 54.840 -0.037 0.000 0.805 93 L CB 1.197 43.176 42.059 -0.132 0.000 1.174 93 L HN 0.084 nan 8.230 nan 0.000 0.434 94 I N 0.248 120.833 120.570 0.024 0.000 4.916 94 I HA 0.086 4.254 4.170 -0.004 0.000 0.335 94 I C 0.227 176.361 176.117 0.028 0.000 1.274 94 I CA -0.021 61.300 61.300 0.034 0.000 1.365 94 I CB 0.830 38.865 38.000 0.058 0.000 1.395 94 I HN 0.623 nan 8.210 nan 0.000 0.485 95 Q N 1.784 121.598 119.800 0.024 0.000 2.257 95 Q HA 0.149 4.487 4.340 -0.004 0.000 0.255 95 Q C 0.078 176.091 176.000 0.021 0.000 0.920 95 Q CA -0.482 55.333 55.803 0.021 0.000 0.927 95 Q CB 1.710 30.456 28.738 0.013 0.000 1.229 95 Q HN 0.044 nan 8.270 nan 0.000 0.433 96 D N 1.700 122.108 120.400 0.014 0.000 2.362 96 D HA -0.190 4.447 4.640 -0.004 0.000 0.215 96 D C 0.947 177.252 176.300 0.010 0.000 0.978 96 D CA 1.326 55.330 54.000 0.006 0.000 0.921 96 D CB 0.347 41.147 40.800 0.000 0.000 0.895 96 D HN 0.567 nan 8.370 nan 0.000 0.494 97 I N -0.899 119.685 120.570 0.023 0.000 3.136 97 I HA -0.145 4.023 4.170 -0.004 0.000 0.262 97 I C 1.992 178.156 176.117 0.077 0.000 1.132 97 I CA 0.386 61.709 61.300 0.038 0.000 1.450 97 I CB 0.048 38.066 38.000 0.029 0.000 1.315 97 I HN -0.215 nan 8.210 nan 0.000 0.460 98 T N 1.177 115.775 114.554 0.072 0.000 2.685 98 T HA -0.293 4.055 4.350 -0.004 0.000 0.268 98 T C 1.712 176.579 174.700 0.279 0.000 1.034 98 T CA 2.134 64.332 62.100 0.163 0.000 1.149 98 T CB -0.300 68.628 68.868 0.100 0.000 0.860 98 T HN 0.459 nan 8.240 nan 0.000 0.449 99 Q N 0.081 119.974 119.800 0.155 0.000 2.016 99 Q HA -0.002 4.336 4.340 -0.004 0.000 0.200 99 Q C 2.509 178.609 176.000 0.168 0.000 0.978 99 Q CA 1.047 56.939 55.803 0.148 0.000 0.833 99 Q CB -0.194 28.576 28.738 0.054 0.000 0.895 99 Q HN 0.357 nan 8.270 nan 0.000 0.427 100 R N 0.608 121.157 120.500 0.082 0.000 2.249 100 R HA -0.099 4.239 4.340 -0.004 0.000 0.230 100 R C 1.886 178.263 176.300 0.129 0.000 1.121 100 R CA 0.621 56.747 56.100 0.044 0.000 0.997 100 R CB -0.024 30.264 30.300 -0.019 0.000 0.867 100 R HN 0.269 nan 8.270 nan 0.000 0.465 101 L N -0.816 120.506 121.223 0.164 0.000 2.162 101 L HA -0.052 4.286 4.340 -0.004 0.000 0.205 101 L C 1.537 178.404 176.870 -0.005 0.000 1.086 101 L CA 0.736 55.644 54.840 0.112 0.000 0.778 101 L CB -0.129 42.052 42.059 0.204 0.000 0.928 101 L HN 0.180 nan 8.230 nan 0.000 0.446 102 F N -0.872 119.065 119.950 -0.022 0.000 2.118 102 F HA -0.205 4.319 4.527 -0.004 0.000 0.293 102 F C 2.305 178.101 175.800 -0.006 0.000 1.102 102 F CA 1.437 59.374 58.000 -0.104 0.000 1.247 102 F CB -0.754 38.192 39.000 -0.089 0.000 1.017 102 F HN -0.051 nan 8.300 nan 0.000 0.475 103 F N 0.898 120.924 119.950 0.128 0.000 2.063 103 F HA -0.356 4.169 4.527 -0.004 0.000 0.296 103 F C 2.068 177.819 175.800 -0.083 0.000 1.093 103 F CA 1.897 59.885 58.000 -0.021 0.000 1.229 103 F CB -0.875 38.053 39.000 -0.120 0.000 0.971 103 F HN -0.066 nan 8.300 nan 0.000 0.491 104 L N -0.304 121.019 121.223 0.166 0.000 1.994 104 L HA -0.271 4.067 4.340 -0.004 0.000 0.208 104 L C 2.733 179.533 176.870 -0.117 0.000 1.071 104 L CA 1.937 56.786 54.840 0.015 0.000 0.745 104 L CB -0.852 41.263 42.059 0.092 0.000 0.892 104 L HN 0.318 nan 8.230 nan 0.000 0.431 105 Q N -0.528 119.200 119.800 -0.120 0.000 2.002 105 Q HA -0.230 4.107 4.340 -0.004 0.000 0.204 105 Q C 2.222 178.161 176.000 -0.102 0.000 0.988 105 Q CA 2.464 58.177 55.803 -0.151 0.000 0.843 105 Q CB -0.108 28.460 28.738 -0.283 0.000 0.908 105 Q HN 0.326 nan 8.270 nan 0.000 0.420 106 V N 1.186 121.070 119.914 -0.049 0.000 2.214 106 V HA -0.362 3.756 4.120 -0.004 0.000 0.247 106 V C 2.345 178.391 176.094 -0.081 0.000 1.051 106 V CA 2.412 64.724 62.300 0.020 0.000 1.003 106 V CB -0.816 31.100 31.823 0.155 0.000 0.635 106 V HN 0.441 nan 8.190 nan 0.000 0.447 107 K N 0.088 120.336 120.400 -0.252 0.000 1.988 107 K HA -0.334 3.984 4.320 -0.004 0.000 0.221 107 K C 2.311 178.807 176.600 -0.174 0.000 1.053 107 K CA 2.533 58.649 56.287 -0.284 0.000 0.959 107 K CB -0.541 31.535 32.500 -0.707 0.000 0.728 107 K HN 0.566 nan 8.250 nan 0.000 0.447 108 E N -0.580 119.515 120.200 -0.175 0.000 2.164 108 E HA -0.254 4.094 4.350 -0.004 0.000 0.206 108 E C 1.828 178.367 176.600 -0.101 0.000 1.032 108 E CA 1.838 58.170 56.400 -0.114 0.000 0.832 108 E CB -0.462 29.181 29.700 -0.095 0.000 0.742 108 E HN 0.588 nan 8.360 nan 0.000 0.460 109 G N 1.028 109.768 108.800 -0.099 0.000 2.408 109 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.217 109 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.217 109 G C 1.640 176.478 174.900 -0.102 0.000 1.150 109 G CA 0.881 45.923 45.100 -0.096 0.000 0.776 109 G HN 0.303 nan 8.290 nan 0.000 0.542 110 I N 0.521 121.035 120.570 -0.093 0.000 2.353 110 I HA -0.023 4.145 4.170 -0.004 0.000 0.248 110 I C 1.953 178.003 176.117 -0.112 0.000 1.119 110 I CA 0.579 61.817 61.300 -0.102 0.000 1.417 110 I CB -0.307 37.640 38.000 -0.090 0.000 1.078 110 I HN 0.061 nan 8.210 nan 0.000 0.421 111 L N 1.379 122.541 121.223 -0.102 0.000 2.885 111 L HA -0.096 4.242 4.340 -0.004 0.000 0.258 111 L C 0.395 177.206 176.870 -0.098 0.000 1.146 111 L CA 0.990 55.770 54.840 -0.100 0.000 0.922 111 L CB -1.093 40.914 42.059 -0.087 0.000 1.138 111 L HN 0.415 nan 8.230 nan 0.000 0.431 112 N N -1.556 117.082 118.700 -0.104 0.000 2.081 112 N HA -0.041 4.696 4.740 -0.004 0.000 0.230 112 N C 0.028 175.471 175.510 -0.111 0.000 1.351 112 N CA -0.180 52.809 53.050 -0.102 0.000 0.840 112 N CB 0.639 39.066 38.487 -0.101 0.000 1.189 112 N HN 0.047 nan 8.380 nan 0.000 0.503 113 D N 1.263 121.592 120.400 -0.118 0.000 2.983 113 D HA -0.188 4.450 4.640 -0.004 0.000 0.225 113 D C -0.255 175.963 176.300 -0.137 0.000 1.174 113 D CA 0.925 54.854 54.000 -0.118 0.000 0.831 113 D CB -0.802 39.940 40.800 -0.097 0.000 1.104 113 D HN 0.323 nan 8.370 nan 0.000 0.421 114 D N -0.207 120.103 120.400 -0.151 0.000 2.363 114 D HA 0.099 4.737 4.640 -0.004 0.000 0.226 114 D C 0.992 177.160 176.300 -0.219 0.000 1.020 114 D CA 0.488 54.372 54.000 -0.194 0.000 0.892 114 D CB 0.293 40.988 40.800 -0.174 0.000 0.900 114 D HN 0.520 nan 8.370 nan 0.000 0.531 115 I N 0.870 121.341 120.570 -0.166 0.000 2.540 115 I HA 0.086 4.254 4.170 -0.004 0.000 0.280 115 I C -0.622 175.443 176.117 -0.086 0.000 1.083 115 I CA -1.199 60.017 61.300 -0.141 0.000 1.080 115 I CB 1.205 39.138 38.000 -0.112 0.000 1.205 115 I HN -0.207 nan 8.210 nan 0.000 0.459 116 Y N 6.271 126.458 120.300 -0.188 0.000 2.805 116 Y HA 0.077 4.625 4.550 -0.004 0.000 0.337 116 Y C -0.018 175.806 175.900 -0.127 0.000 1.252 116 Y CA 0.523 58.531 58.100 -0.152 0.000 1.515 116 Y CB 0.693 39.063 38.460 -0.150 0.000 1.305 116 Y HN 0.716 nan 8.280 nan 0.000 0.600 117 C N 10.418 129.206 119.300 -0.853 0.000 2.887 117 C HA 0.382 4.840 4.460 -0.004 0.000 0.379 117 C C -2.747 171.777 174.990 -0.777 0.000 1.064 117 C CA -1.712 56.905 59.018 -0.669 0.000 1.282 117 C CB 0.052 27.573 27.740 -0.365 0.000 1.749 117 C HN 0.831 nan 8.230 nan 0.000 0.489 118 P HA 0.162 nan 4.420 nan 0.000 0.264 118 P C -2.115 175.047 177.300 -0.230 0.000 1.183 118 P CA -0.245 62.626 63.100 -0.381 0.000 0.763 118 P CB 0.592 32.205 31.700 -0.146 0.000 0.807 119 P HA -0.273 nan 4.420 nan 0.000 0.219 119 P C 1.614 178.855 177.300 -0.099 0.000 1.161 119 P CA 1.910 64.967 63.100 -0.072 0.000 0.909 119 P CB -0.151 31.624 31.700 0.125 0.000 0.793 120 E N -0.828 119.328 120.200 -0.072 0.000 2.049 120 E HA -0.183 4.165 4.350 -0.004 0.000 0.198 120 E C 1.809 178.302 176.600 -0.179 0.000 1.007 120 E CA 1.886 58.219 56.400 -0.112 0.000 0.809 120 E CB -2.158 27.492 29.700 -0.083 0.000 0.749 120 E HN 0.249 nan 8.360 nan 0.000 0.450 121 T N 1.073 115.524 114.554 -0.172 0.000 3.085 121 T HA 0.187 4.535 4.350 -0.004 0.000 0.263 121 T C 1.839 176.402 174.700 -0.227 0.000 1.127 121 T CA 0.802 62.782 62.100 -0.200 0.000 1.103 121 T CB -0.100 68.658 68.868 -0.182 0.000 0.921 121 T HN 0.381 nan 8.240 nan 0.000 0.510 122 A N 0.775 123.458 122.820 -0.228 0.000 1.930 122 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 122 A C 2.473 179.926 177.584 -0.218 0.000 1.175 122 A CA 1.070 52.962 52.037 -0.242 0.000 0.627 122 A CB -0.751 18.093 19.000 -0.261 0.000 0.815 122 A HN 0.364 nan 8.150 nan 0.000 0.443 123 V N -0.567 119.218 119.914 -0.215 0.000 2.273 123 V HA -0.147 3.971 4.120 -0.004 0.000 0.242 123 V C 2.377 178.374 176.094 -0.161 0.000 1.035 123 V CA 1.625 63.811 62.300 -0.191 0.000 1.013 123 V CB -0.533 31.163 31.823 -0.212 0.000 0.652 123 V HN 0.580 nan 8.190 nan 0.000 0.452 124 L N -0.148 120.933 121.223 -0.236 0.000 2.085 124 L HA -0.267 4.071 4.340 -0.004 0.000 0.218 124 L C 2.100 179.068 176.870 0.162 0.000 1.080 124 L CA 2.088 56.875 54.840 -0.089 0.000 0.776 124 L CB -0.604 41.384 42.059 -0.119 0.000 0.891 124 L HN 0.232 nan 8.230 nan 0.000 0.437 125 L N -1.106 120.078 121.223 -0.065 0.000 1.925 125 L HA -0.222 4.115 4.340 -0.004 0.000 0.215 125 L C 2.661 179.634 176.870 0.173 0.000 1.082 125 L CA 1.560 56.301 54.840 -0.165 0.000 0.764 125 L CB -1.102 40.688 42.059 -0.447 0.000 0.887 125 L HN 0.348 nan 8.230 nan 0.000 0.432 126 A N -0.661 122.218 122.820 0.099 0.000 2.009 126 A HA -0.328 3.990 4.320 -0.004 0.000 0.222 126 A C 2.492 180.172 177.584 0.160 0.000 1.175 126 A CA 2.352 54.471 52.037 0.136 0.000 0.651 126 A CB -0.994 18.014 19.000 0.013 0.000 0.815 126 A HN 0.514 nan 8.150 nan 0.000 0.459 127 S N -2.076 113.726 115.700 0.171 0.000 2.400 127 S HA -0.193 4.275 4.470 -0.004 0.000 0.232 127 S C 1.777 176.522 174.600 0.242 0.000 1.025 127 S CA 1.754 60.089 58.200 0.223 0.000 0.993 127 S CB -0.482 62.857 63.200 0.232 0.000 0.808 127 S HN 0.659 nan 8.310 nan 0.000 0.478 128 Y N 0.753 121.165 120.300 0.186 0.000 2.436 128 Y HA 0.422 4.970 4.550 -0.003 0.000 0.288 128 Y C 2.607 178.603 175.900 0.159 0.000 1.112 128 Y CA 0.406 58.529 58.100 0.039 0.000 1.220 128 Y CB -0.539 37.998 38.460 0.128 0.000 1.073 128 Y HN 0.330 nan 8.280 nan 0.000 0.552 129 A N -0.704 122.408 122.820 0.487 0.000 2.186 129 A HA -0.062 4.256 4.320 -0.004 0.000 0.219 129 A C 1.926 179.620 177.584 0.184 0.000 1.159 129 A CA 1.825 54.095 52.037 0.389 0.000 0.680 129 A CB -0.672 18.561 19.000 0.388 0.000 0.787 129 A HN 0.292 nan 8.150 nan 0.000 0.467 130 V N -1.742 118.207 119.914 0.058 0.000 3.090 130 V HA -0.069 4.049 4.120 -0.004 0.000 0.237 130 V C 2.258 178.232 176.094 -0.200 0.000 1.209 130 V CA 1.103 63.359 62.300 -0.073 0.000 1.209 130 V CB -0.011 31.640 31.823 -0.287 0.000 0.971 130 V HN 0.574 nan 8.190 nan 0.000 0.477 131 Q N 2.393 122.020 119.800 -0.289 0.000 2.250 131 Q HA -0.291 4.047 4.340 -0.004 0.000 0.215 131 Q C 2.131 178.133 176.000 0.002 0.000 1.002 131 Q CA 2.982 58.688 55.803 -0.162 0.000 0.910 131 Q CB -0.684 27.923 28.738 -0.219 0.000 0.939 131 Q HN 0.781 nan 8.270 nan 0.000 0.416 132 S N -0.890 114.801 115.700 -0.015 0.000 2.341 132 S HA -0.084 4.384 4.470 -0.004 0.000 0.216 132 S C 1.946 176.559 174.600 0.022 0.000 1.034 132 S CA 0.951 59.139 58.200 -0.019 0.000 0.964 132 S CB -0.576 62.542 63.200 -0.136 0.000 0.882 132 S HN 0.479 nan 8.310 nan 0.000 0.469 133 K N 0.044 120.471 120.400 0.044 0.000 2.127 133 K HA -0.173 4.145 4.320 -0.004 0.000 0.208 133 K C 0.798 177.365 176.600 -0.055 0.000 1.047 133 K CA 1.730 58.027 56.287 0.016 0.000 0.927 133 K CB -0.242 32.318 32.500 0.099 0.000 0.716 133 K HN 0.610 nan 8.250 nan 0.000 0.450 134 Y N -0.592 119.718 120.300 0.017 0.000 2.557 134 Y HA 0.259 4.807 4.550 -0.004 0.000 0.247 134 Y C 1.205 177.199 175.900 0.157 0.000 1.164 134 Y CA -0.018 58.125 58.100 0.071 0.000 1.218 134 Y CB 0.612 39.046 38.460 -0.044 0.000 1.210 134 Y HN 0.291 nan 8.280 nan 0.000 0.529 135 G N 0.673 109.629 108.800 0.260 0.000 2.611 135 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.301 135 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.301 135 G C -0.224 174.894 174.900 0.364 0.000 1.233 135 G CA 0.326 45.563 45.100 0.228 0.000 0.993 135 G HN 0.226 nan 8.290 nan 0.000 0.553 136 D N 0.186 120.762 120.400 0.293 0.000 2.344 136 D HA 0.514 5.152 4.640 -0.004 0.000 0.244 136 D C 0.337 176.826 176.300 0.316 0.000 1.134 136 D CA -0.226 53.941 54.000 0.278 0.000 0.930 136 D CB 0.832 41.733 40.800 0.169 0.000 1.175 136 D HN 0.256 nan 8.370 nan 0.000 0.437 137 F N 1.215 121.127 119.950 -0.064 0.000 2.406 137 F HA 0.219 4.744 4.527 -0.004 0.000 0.327 137 F C 0.349 176.244 175.800 0.158 0.000 1.153 137 F CA -0.199 57.797 58.000 -0.008 0.000 1.218 137 F CB 0.620 39.378 39.000 -0.403 0.000 1.215 137 F HN 0.052 nan 8.300 nan 0.000 0.570 138 N N 2.790 121.026 118.700 -0.773 0.000 2.500 138 N HA 0.131 4.868 4.740 -0.004 0.000 0.291 138 N C 0.005 174.834 175.510 -1.136 0.000 1.092 138 N CA -0.486 52.032 53.050 -0.887 0.000 0.890 138 N CB 1.603 39.514 38.487 -0.960 0.000 1.466 138 N HN 0.746 nan 8.380 nan 0.000 0.507 139 K N 1.491 121.566 120.400 -0.542 0.000 2.283 139 K HA 0.006 4.324 4.320 -0.004 0.000 0.202 139 K C 0.415 176.839 176.600 -0.294 0.000 1.048 139 K CA 0.888 57.009 56.287 -0.277 0.000 0.948 139 K CB 0.427 32.896 32.500 -0.051 0.000 0.742 139 K HN 0.315 nan 8.250 nan 0.000 0.458 140 E N 1.045 121.049 120.200 -0.327 0.000 2.102 140 E HA -0.013 4.335 4.350 -0.004 0.000 0.190 140 E C 2.228 178.640 176.600 -0.313 0.000 0.971 140 E CA 0.737 56.985 56.400 -0.253 0.000 0.821 140 E CB 0.023 29.608 29.700 -0.193 0.000 0.777 140 E HN 0.166 nan 8.360 nan 0.000 0.460 141 V N 0.487 120.092 119.914 -0.516 0.000 2.374 141 V HA -0.109 4.008 4.120 -0.004 0.000 0.241 141 V C 0.677 176.461 176.094 -0.518 0.000 1.034 141 V CA 1.051 63.036 62.300 -0.524 0.000 1.037 141 V CB -0.567 30.823 31.823 -0.723 0.000 0.682 141 V HN 0.253 nan 8.190 nan 0.000 0.463 142 H N 1.179 119.913 119.070 -0.560 0.000 2.768 142 H HA 0.238 4.792 4.556 -0.003 0.000 0.219 142 H C 0.454 175.312 175.328 -0.784 0.000 1.898 142 H CA -0.485 55.025 56.048 -0.897 0.000 1.313 142 H CB -0.176 28.593 29.762 -1.655 0.000 1.701 142 H HN 0.310 nan 8.280 nan 0.000 0.534 143 K N 0.475 120.732 120.400 -0.239 0.000 2.462 143 K HA 0.118 4.436 4.320 -0.004 0.000 0.257 143 K C 0.894 177.559 176.600 0.108 0.000 1.062 143 K CA -0.502 55.746 56.287 -0.064 0.000 0.923 143 K CB 0.466 32.950 32.500 -0.027 0.000 1.210 143 K HN 0.262 nan 8.250 nan 0.000 0.502 144 S N -1.037 114.748 115.700 0.141 0.000 2.579 144 S HA 0.286 4.754 4.470 -0.004 0.000 0.275 144 S C 1.164 175.905 174.600 0.235 0.000 1.345 144 S CA 0.993 59.317 58.200 0.207 0.000 1.031 144 S CB -0.177 63.101 63.200 0.130 0.000 0.892 144 S HN 0.737 nan 8.310 nan 0.000 0.529 145 G N 3.313 112.260 108.800 0.245 0.000 2.304 145 G HA2 -0.395 3.563 3.960 -0.004 0.000 0.252 145 G HA3 -0.395 3.563 3.960 -0.004 0.000 0.252 145 G C 0.737 175.769 174.900 0.221 0.000 1.014 145 G CA 1.150 46.362 45.100 0.187 0.000 0.619 145 G HN 1.321 nan 8.290 nan 0.000 0.525 146 Y N 0.842 121.227 120.300 0.142 0.000 2.219 146 Y HA 0.039 4.586 4.550 -0.003 0.000 0.283 146 Y C 1.936 177.950 175.900 0.189 0.000 1.191 146 Y CA 2.041 60.258 58.100 0.194 0.000 1.199 146 Y CB -0.459 38.151 38.460 0.249 0.000 0.972 146 Y HN 0.325 nan 8.280 nan 0.000 0.527 147 L N 0.384 121.317 121.223 -0.483 0.000 2.818 147 L HA 0.423 4.761 4.340 -0.004 0.000 0.243 147 L C 2.016 178.793 176.870 -0.154 0.000 1.185 147 L CA 0.326 54.868 54.840 -0.497 0.000 0.988 147 L CB -0.151 41.460 42.059 -0.747 0.000 1.292 147 L HN 0.381 nan 8.230 nan 0.000 0.519 148 A N -0.071 122.726 122.820 -0.038 0.000 2.081 148 A HA 0.164 4.482 4.320 -0.004 0.000 0.214 148 A C 1.931 179.525 177.584 0.016 0.000 1.158 148 A CA 0.946 52.988 52.037 0.009 0.000 0.724 148 A CB -0.204 18.824 19.000 0.046 0.000 0.826 148 A HN 0.367 nan 8.150 nan 0.000 0.463 149 G N -0.162 108.655 108.800 0.029 0.000 3.314 149 G HA2 0.379 4.337 3.960 -0.004 0.000 0.238 149 G HA3 0.379 4.337 3.960 -0.004 0.000 0.238 149 G C -0.611 174.304 174.900 0.025 0.000 1.184 149 G CA -0.099 45.020 45.100 0.032 0.000 0.806 149 G HN 0.342 nan 8.290 nan 0.000 0.536 150 D N -0.500 119.906 120.400 0.010 0.000 2.450 150 D HA 0.457 5.095 4.640 -0.004 0.000 0.238 150 D C -0.476 175.813 176.300 -0.018 0.000 1.020 150 D CA -0.526 53.478 54.000 0.007 0.000 1.010 150 D CB 1.800 42.610 40.800 0.017 0.000 1.342 150 D HN -0.006 nan 8.370 nan 0.000 0.530 151 K N 0.510 120.896 120.400 -0.022 0.000 2.270 151 K HA 0.527 4.845 4.320 -0.004 0.000 0.255 151 K C -0.620 175.949 176.600 -0.051 0.000 0.936 151 K CA -0.417 55.843 56.287 -0.044 0.000 0.809 151 K CB 0.837 33.311 32.500 -0.044 0.000 1.131 151 K HN 0.265 nan 8.250 nan 0.000 0.427 152 L N 3.838 125.011 121.223 -0.083 0.000 3.467 152 L HA 0.320 4.658 4.340 -0.004 0.000 0.315 152 L C -0.700 176.087 176.870 -0.137 0.000 1.184 152 L CA -0.204 54.586 54.840 -0.085 0.000 1.124 152 L CB 0.522 42.532 42.059 -0.082 0.000 1.585 152 L HN 0.443 nan 8.230 nan 0.000 0.617 153 L N 0.490 121.598 121.223 -0.192 0.000 2.388 153 L HA 0.580 4.918 4.340 -0.004 0.000 0.264 153 L C -2.565 174.171 176.870 -0.223 0.000 0.998 153 L CA -1.692 52.989 54.840 -0.266 0.000 0.817 153 L CB 2.531 44.316 42.059 -0.457 0.000 1.338 153 L HN -0.262 nan 8.230 nan 0.000 0.414 154 P HA 0.140 nan 4.420 nan 0.000 0.281 154 P C 0.016 177.219 177.300 -0.162 0.000 1.286 154 P CA -0.364 62.632 63.100 -0.173 0.000 0.772 154 P CB 1.260 32.855 31.700 -0.176 0.000 0.862 155 Q N 3.835 123.560 119.800 -0.124 0.000 2.188 155 Q HA -0.300 4.038 4.340 -0.004 0.000 0.217 155 Q C 2.131 178.087 176.000 -0.073 0.000 1.018 155 Q CA 2.317 58.065 55.803 -0.091 0.000 0.910 155 Q CB -0.589 28.110 28.738 -0.065 0.000 0.979 155 Q HN 0.452 nan 8.270 nan 0.000 0.413 156 R N -0.842 119.613 120.500 -0.075 0.000 2.103 156 R HA -0.181 4.157 4.340 -0.004 0.000 0.234 156 R C 2.107 178.383 176.300 -0.040 0.000 1.132 156 R CA 2.086 58.157 56.100 -0.049 0.000 0.925 156 R CB -0.848 29.421 30.300 -0.051 0.000 0.842 156 R HN 0.279 nan 8.270 nan 0.000 0.430 157 V N 1.732 121.590 119.914 -0.093 0.000 2.324 157 V HA -0.286 3.832 4.120 -0.004 0.000 0.250 157 V C 2.503 178.608 176.094 0.018 0.000 1.060 157 V CA 2.110 64.369 62.300 -0.069 0.000 1.042 157 V CB -0.405 31.285 31.823 -0.221 0.000 0.650 157 V HN 0.357 nan 8.190 nan 0.000 0.450 158 L N -0.282 120.881 121.223 -0.100 0.000 1.963 158 L HA -0.277 4.061 4.340 -0.004 0.000 0.220 158 L C 2.296 179.309 176.870 0.238 0.000 1.076 158 L CA 2.310 57.162 54.840 0.021 0.000 0.772 158 L CB -1.014 41.017 42.059 -0.047 0.000 0.892 158 L HN 0.361 nan 8.230 nan 0.000 0.435 159 E N -0.033 120.236 120.200 0.115 0.000 2.510 159 E HA -0.175 4.173 4.350 -0.004 0.000 0.202 159 E C 1.697 178.347 176.600 0.082 0.000 1.072 159 E CA 0.339 56.797 56.400 0.097 0.000 0.883 159 E CB -0.076 29.649 29.700 0.043 0.000 0.818 159 E HN 0.600 nan 8.360 nan 0.000 0.548 160 Q N -0.295 119.573 119.800 0.114 0.000 2.319 160 Q HA 0.099 4.437 4.340 -0.004 0.000 0.209 160 Q C -0.082 175.809 176.000 -0.183 0.000 0.884 160 Q CA 0.479 56.262 55.803 -0.033 0.000 0.938 160 Q CB 0.533 29.248 28.738 -0.039 0.000 1.098 160 Q HN 0.397 nan 8.270 nan 0.000 0.517 161 H N 0.216 119.404 119.070 0.196 0.000 2.759 161 H HA 0.210 4.763 4.556 -0.004 0.000 0.354 161 H C -0.748 174.623 175.328 0.073 0.000 1.074 161 H CA -0.692 55.434 56.048 0.129 0.000 1.226 161 H CB 1.175 31.038 29.762 0.167 0.000 1.648 161 H HN -0.087 nan 8.280 nan 0.000 0.529 162 K N 4.194 124.647 120.400 0.089 0.000 2.408 162 K HA 0.197 4.515 4.320 -0.004 0.000 0.231 162 K C -0.659 175.911 176.600 -0.049 0.000 1.261 162 K CA 0.168 56.472 56.287 0.028 0.000 1.193 162 K CB -0.225 32.276 32.500 0.003 0.000 1.431 162 K HN 0.317 nan 8.250 nan 0.000 0.243 163 L N 2.438 123.617 121.223 -0.074 0.000 2.386 163 L HA 0.242 4.580 4.340 -0.004 0.000 0.271 163 L C -0.257 176.601 176.870 -0.020 0.000 0.993 163 L CA -1.253 53.441 54.840 -0.243 0.000 0.819 163 L CB 1.736 43.256 42.059 -0.897 0.000 1.294 163 L HN 0.471 nan 8.230 nan 0.000 0.414 164 N N 1.569 120.265 118.700 -0.007 0.000 2.467 164 N HA 0.118 4.856 4.740 -0.004 0.000 0.262 164 N C 0.599 176.195 175.510 0.143 0.000 1.234 164 N CA -0.710 52.382 53.050 0.070 0.000 0.952 164 N CB 0.865 39.374 38.487 0.036 0.000 1.158 164 N HN 0.507 nan 8.380 nan 0.000 0.463 165 K N 0.051 120.548 120.400 0.162 0.000 2.066 165 K HA -0.340 3.978 4.320 -0.004 0.000 0.221 165 K C 0.541 177.251 176.600 0.184 0.000 1.056 165 K CA 2.359 58.754 56.287 0.180 0.000 0.950 165 K CB -0.228 32.334 32.500 0.104 0.000 0.726 165 K HN 0.619 nan 8.250 nan 0.000 0.456 166 D N 0.019 120.490 120.400 0.119 0.000 2.178 166 D HA -0.147 4.491 4.640 -0.004 0.000 0.202 166 D C 2.064 178.418 176.300 0.091 0.000 0.974 166 D CA 0.947 55.010 54.000 0.104 0.000 0.841 166 D CB -0.105 40.741 40.800 0.077 0.000 0.953 166 D HN 0.410 nan 8.370 nan 0.000 0.478 167 Q N -0.254 119.570 119.800 0.040 0.000 2.062 167 Q HA -0.203 4.134 4.340 -0.004 0.000 0.209 167 Q C 2.219 178.210 176.000 -0.015 0.000 0.996 167 Q CA 1.607 57.378 55.803 -0.054 0.000 0.859 167 Q CB -0.217 28.410 28.738 -0.184 0.000 0.920 167 Q HN 0.454 nan 8.270 nan 0.000 0.415 168 W N 0.727 122.026 121.300 -0.002 0.000 2.354 168 W HA -0.208 4.450 4.660 -0.003 0.000 0.315 168 W C 2.335 178.853 176.519 -0.002 0.000 1.206 168 W CA 0.997 58.335 57.345 -0.013 0.000 1.290 168 W CB -0.134 29.315 29.460 -0.019 0.000 1.152 168 W HN 0.292 nan 8.180 nan 0.000 0.489 169 E N 0.593 120.958 120.200 0.274 0.000 2.021 169 E HA -0.306 4.042 4.350 -0.004 0.000 0.200 169 E C 1.984 178.671 176.600 0.146 0.000 1.015 169 E CA 1.856 58.349 56.400 0.155 0.000 0.824 169 E CB -0.335 29.432 29.700 0.112 0.000 0.762 169 E HN 0.233 nan 8.360 nan 0.000 0.454 170 E N -0.279 119.994 120.200 0.121 0.000 2.197 170 E HA -0.292 4.056 4.350 -0.004 0.000 0.205 170 E C 2.157 178.798 176.600 0.068 0.000 1.029 170 E CA 1.599 58.045 56.400 0.077 0.000 0.828 170 E CB -0.055 29.669 29.700 0.039 0.000 0.737 170 E HN 0.214 nan 8.360 nan 0.000 0.464 171 R N -0.272 120.293 120.500 0.108 0.000 2.153 171 R HA 0.019 4.357 4.340 -0.004 0.000 0.218 171 R C 2.361 178.797 176.300 0.227 0.000 1.072 171 R CA 0.685 56.871 56.100 0.143 0.000 0.990 171 R CB -0.004 30.385 30.300 0.148 0.000 0.889 171 R HN 0.237 nan 8.270 nan 0.000 0.452 172 I N 0.506 121.201 120.570 0.208 0.000 2.277 172 I HA -0.235 3.933 4.170 -0.004 0.000 0.243 172 I C 2.641 178.858 176.117 0.165 0.000 1.094 172 I CA 0.781 62.206 61.300 0.209 0.000 1.393 172 I CB -0.583 37.492 38.000 0.124 0.000 1.078 172 I HN 0.199 nan 8.210 nan 0.000 0.417 173 Q N 1.785 121.637 119.800 0.086 0.000 2.084 173 Q HA -0.269 4.069 4.340 -0.004 0.000 0.215 173 Q C 2.312 178.207 176.000 -0.176 0.000 1.020 173 Q CA 3.102 58.868 55.803 -0.062 0.000 0.887 173 Q CB -0.690 27.995 28.738 -0.089 0.000 0.975 173 Q HN 0.439 nan 8.270 nan 0.000 0.413 174 V N -0.759 119.069 119.914 -0.143 0.000 2.277 174 V HA -0.294 3.824 4.120 -0.004 0.000 0.253 174 V C 2.054 177.943 176.094 -0.342 0.000 1.067 174 V CA 2.484 64.627 62.300 -0.261 0.000 1.047 174 V CB -1.058 30.609 31.823 -0.261 0.000 0.649 174 V HN 0.430 nan 8.190 nan 0.000 0.447 175 W N -0.949 120.286 121.300 -0.108 0.000 2.658 175 W HA 0.084 4.742 4.660 -0.003 0.000 0.263 175 W C 2.445 178.871 176.519 -0.154 0.000 1.274 175 W CA 0.968 58.222 57.345 -0.153 0.000 1.343 175 W CB -0.406 28.986 29.460 -0.113 0.000 1.106 175 W HN 0.370 nan 8.180 nan 0.000 0.615 176 H N 0.160 119.241 119.070 0.018 0.000 2.357 176 H HA -0.162 4.392 4.556 -0.003 0.000 0.301 176 H C 2.043 177.349 175.328 -0.037 0.000 1.082 176 H CA 1.658 57.733 56.048 0.044 0.000 1.342 176 H CB 0.255 30.029 29.762 0.021 0.000 1.389 176 H HN 0.009 nan 8.280 nan 0.000 0.511 177 E N 0.957 121.053 120.200 -0.174 0.000 2.055 177 E HA -0.284 4.064 4.350 -0.004 0.000 0.209 177 E C 2.136 178.655 176.600 -0.134 0.000 1.036 177 E CA 1.963 58.206 56.400 -0.261 0.000 0.849 177 E CB -0.221 29.289 29.700 -0.316 0.000 0.767 177 E HN 0.506 nan 8.360 nan 0.000 0.461 178 E N -0.902 119.180 120.200 -0.197 0.000 2.339 178 E HA -0.231 4.117 4.350 -0.004 0.000 0.201 178 E C 1.137 177.666 176.600 -0.118 0.000 1.015 178 E CA 1.283 57.561 56.400 -0.204 0.000 0.841 178 E CB -0.108 29.405 29.700 -0.311 0.000 0.754 178 E HN 0.408 nan 8.360 nan 0.000 0.508 179 H N -0.393 118.696 119.070 0.033 0.000 2.539 179 H HA 0.095 4.649 4.556 -0.003 0.000 0.267 179 H C 0.348 175.724 175.328 0.080 0.000 0.982 179 H CA 0.235 56.306 56.048 0.039 0.000 1.146 179 H CB -0.314 29.468 29.762 0.032 0.000 1.382 179 H HN 0.116 nan 8.280 nan 0.000 0.577 180 R N 0.423 121.021 120.500 0.163 0.000 2.538 180 R HA 0.107 4.445 4.340 -0.004 0.000 0.282 180 R C 0.813 177.176 176.300 0.105 0.000 1.009 180 R CA 1.247 57.420 56.100 0.122 0.000 1.063 180 R CB 0.098 30.437 30.300 0.064 0.000 0.945 180 R HN 0.410 nan 8.270 nan 0.000 0.414 181 G N 3.208 112.069 108.800 0.101 0.000 2.176 181 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.232 181 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.232 181 G C -0.056 174.895 174.900 0.085 0.000 0.986 181 G CA 0.149 45.297 45.100 0.080 0.000 0.643 181 G HN 0.613 nan 8.290 nan 0.000 0.522 182 M N 2.393 122.055 119.600 0.104 0.000 2.238 182 M HA 0.671 5.149 4.480 -0.004 0.000 0.350 182 M C 0.758 177.101 176.300 0.073 0.000 1.138 182 M CA -1.084 54.269 55.300 0.089 0.000 1.040 182 M CB 0.724 33.377 32.600 0.089 0.000 1.639 182 M HN 0.266 nan 8.290 nan 0.000 0.451 183 L N 3.309 124.565 121.223 0.054 0.000 2.410 183 L HA 0.340 4.678 4.340 -0.004 0.000 0.273 183 L C 0.592 177.474 176.870 0.021 0.000 1.144 183 L CA -0.531 54.331 54.840 0.037 0.000 0.863 183 L CB -0.008 42.069 42.059 0.029 0.000 1.140 183 L HN 0.818 nan 8.230 nan 0.000 0.463 184 R N 1.134 121.640 120.500 0.010 0.000 2.484 184 R HA -0.160 4.178 4.340 -0.004 0.000 0.217 184 R C 0.597 176.860 176.300 -0.062 0.000 1.166 184 R CA 0.596 56.679 56.100 -0.028 0.000 1.126 184 R CB -0.148 30.128 30.300 -0.040 0.000 0.801 184 R HN 0.732 nan 8.270 nan 0.000 0.491 185 E N -0.008 120.173 120.200 -0.031 0.000 2.134 185 E HA -0.013 4.335 4.350 -0.004 0.000 0.194 185 E C 1.212 177.802 176.600 -0.018 0.000 0.937 185 E CA 0.750 57.127 56.400 -0.037 0.000 0.874 185 E CB 0.010 29.700 29.700 -0.017 0.000 0.853 185 E HN 0.166 nan 8.360 nan 0.000 0.471 186 D N 0.733 121.142 120.400 0.015 0.000 2.312 186 D HA -0.042 4.596 4.640 -0.004 0.000 0.211 186 D C 1.554 177.897 176.300 0.072 0.000 0.964 186 D CA 0.820 54.844 54.000 0.040 0.000 0.877 186 D CB 0.222 41.055 40.800 0.055 0.000 0.924 186 D HN 0.112 nan 8.370 nan 0.000 0.515 187 A N 0.932 123.788 122.820 0.061 0.000 1.908 187 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 187 A C 2.518 180.191 177.584 0.148 0.000 1.181 187 A CA 1.193 53.300 52.037 0.118 0.000 0.627 187 A CB -0.668 18.342 19.000 0.016 0.000 0.818 187 A HN 0.121 nan 8.150 nan 0.000 0.445 188 V N -0.418 119.499 119.914 0.005 0.000 2.239 188 V HA -0.209 3.908 4.120 -0.004 0.000 0.242 188 V C 2.423 178.587 176.094 0.117 0.000 1.038 188 V CA 1.812 64.106 62.300 -0.011 0.000 1.002 188 V CB -0.971 30.715 31.823 -0.227 0.000 0.641 188 V HN 0.612 nan 8.190 nan 0.000 0.449 189 L N 0.405 121.656 121.223 0.047 0.000 1.991 189 L HA -0.288 4.050 4.340 -0.004 0.000 0.221 189 L C 2.508 179.378 176.870 -0.001 0.000 1.079 189 L CA 2.615 57.474 54.840 0.032 0.000 0.778 189 L CB -0.680 41.385 42.059 0.010 0.000 0.893 189 L HN 0.355 nan 8.230 nan 0.000 0.437 190 E N -1.352 118.824 120.200 -0.039 0.000 2.187 190 E HA -0.314 4.033 4.350 -0.004 0.000 0.199 190 E C 1.998 178.332 176.600 -0.444 0.000 1.004 190 E CA 1.859 58.131 56.400 -0.213 0.000 0.813 190 E CB -0.560 29.075 29.700 -0.108 0.000 0.736 190 E HN 0.744 nan 8.360 nan 0.000 0.468 191 Y N -0.186 119.892 120.300 -0.370 0.000 2.184 191 Y HA -0.105 4.442 4.550 -0.004 0.000 0.290 191 Y C 1.992 177.797 175.900 -0.159 0.000 1.129 191 Y CA 1.464 59.403 58.100 -0.267 0.000 1.144 191 Y CB -0.085 38.445 38.460 0.117 0.000 0.995 191 Y HN 0.000 nan 8.280 nan 0.000 0.513 192 L N 0.486 121.885 121.223 0.294 0.000 1.961 192 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 192 L C 2.319 179.122 176.870 -0.111 0.000 1.075 192 L CA 1.814 56.741 54.840 0.146 0.000 0.749 192 L CB -0.713 41.428 42.059 0.137 0.000 0.890 192 L HN 0.145 nan 8.230 nan 0.000 0.433 193 K N -0.071 120.257 120.400 -0.119 0.000 2.334 193 K HA -0.257 4.060 4.320 -0.004 0.000 0.204 193 K C 1.790 178.255 176.600 -0.224 0.000 1.043 193 K CA 1.475 57.663 56.287 -0.165 0.000 0.933 193 K CB -0.452 31.971 32.500 -0.127 0.000 0.734 193 K HN 0.396 nan 8.250 nan 0.000 0.479 194 I N 0.273 120.672 120.570 -0.284 0.000 2.364 194 I HA -0.158 4.010 4.170 -0.004 0.000 0.241 194 I C 2.537 178.453 176.117 -0.336 0.000 1.082 194 I CA 0.768 61.871 61.300 -0.330 0.000 1.401 194 I CB -0.270 37.456 38.000 -0.458 0.000 1.126 194 I HN 0.117 nan 8.210 nan 0.000 0.429 195 A N 0.581 123.175 122.820 -0.377 0.000 1.902 195 A HA -0.289 4.029 4.320 -0.004 0.000 0.217 195 A C 2.241 179.559 177.584 -0.442 0.000 1.181 195 A CA 1.882 53.725 52.037 -0.323 0.000 0.623 195 A CB -0.970 17.913 19.000 -0.195 0.000 0.818 195 A HN 0.626 nan 8.150 nan 0.000 0.443 196 Q N -0.772 118.619 119.800 -0.682 0.000 2.449 196 Q HA -0.235 4.103 4.340 -0.004 0.000 0.214 196 Q C 0.053 175.594 176.000 -0.765 0.000 0.986 196 Q CA 1.836 56.844 55.803 -1.325 0.000 0.893 196 Q CB -0.291 27.957 28.738 -0.816 0.000 0.940 196 Q HN 0.533 nan 8.270 nan 0.000 0.477 197 D N 0.054 120.211 120.400 -0.405 0.000 2.398 197 D HA 0.205 4.843 4.640 -0.004 0.000 0.210 197 D C 0.083 176.306 176.300 -0.128 0.000 1.094 197 D CA -0.086 53.785 54.000 -0.215 0.000 0.839 197 D CB 0.238 40.938 40.800 -0.165 0.000 0.963 197 D HN 0.218 nan 8.370 nan 0.000 0.506 198 L N 0.919 122.066 121.223 -0.127 0.000 2.492 198 L HA -0.017 4.321 4.340 -0.004 0.000 0.280 198 L C 1.837 178.718 176.870 0.019 0.000 1.240 198 L CA -0.083 54.731 54.840 -0.043 0.000 0.831 198 L CB 0.624 42.664 42.059 -0.031 0.000 1.100 198 L HN -0.206 nan 8.230 nan 0.000 0.505 199 E N 1.030 121.253 120.200 0.038 0.000 2.023 199 E HA -0.216 4.131 4.350 -0.004 0.000 0.196 199 E C 1.904 178.532 176.600 0.047 0.000 1.003 199 E CA 1.852 58.277 56.400 0.042 0.000 0.809 199 E CB -0.097 29.621 29.700 0.030 0.000 0.755 199 E HN 0.548 nan 8.360 nan 0.000 0.449 200 M N -0.332 119.278 119.600 0.016 0.000 2.557 200 M HA -0.032 4.446 4.480 -0.004 0.000 0.259 200 M C 0.386 176.675 176.300 -0.018 0.000 1.086 200 M CA 0.122 55.409 55.300 -0.022 0.000 1.096 200 M CB -0.350 32.152 32.600 -0.164 0.000 1.424 200 M HN 0.067 nan 8.290 nan 0.000 0.488 201 Y N 2.486 122.715 120.300 -0.119 0.000 3.073 201 Y HA 0.000 4.548 4.550 -0.003 0.000 0.344 201 Y C 1.349 177.081 175.900 -0.279 0.000 1.277 201 Y CA 1.027 59.022 58.100 -0.175 0.000 1.534 201 Y CB 0.192 38.582 38.460 -0.117 0.000 1.273 201 Y HN 0.476 nan 8.280 nan 0.000 0.633 202 G N 4.209 112.155 108.800 -1.422 0.000 2.359 202 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.278 202 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.278 202 G C -0.946 173.613 174.900 -0.569 0.000 0.872 202 G CA 0.588 44.742 45.100 -1.577 0.000 1.185 202 G HN 0.838 nan 8.290 nan 0.000 0.474 203 V N 1.796 121.501 119.914 -0.349 0.000 2.445 203 V HA 0.211 4.329 4.120 -0.004 0.000 0.283 203 V C 0.228 176.359 176.094 0.062 0.000 1.014 203 V CA -1.410 60.862 62.300 -0.046 0.000 0.852 203 V CB 1.200 33.077 31.823 0.091 0.000 1.021 203 V HN 0.513 nan 8.190 nan 0.000 0.435 204 N N 3.571 122.294 118.700 0.039 0.000 2.513 204 N HA 0.333 5.071 4.740 -0.004 0.000 0.268 204 N C -1.260 174.182 175.510 -0.114 0.000 1.180 204 N CA -0.052 52.977 53.050 -0.034 0.000 0.948 204 N CB 1.271 39.768 38.487 0.017 0.000 1.083 204 N HN 0.452 nan 8.380 nan 0.000 0.455 205 Y N 1.076 121.067 120.300 -0.515 0.000 2.528 205 Y HA 0.537 5.085 4.550 -0.004 0.000 0.335 205 Y C -0.416 175.094 175.900 -0.650 0.000 1.093 205 Y CA -0.576 57.309 58.100 -0.358 0.000 1.134 205 Y CB 1.252 39.561 38.460 -0.252 0.000 1.253 205 Y HN 0.362 nan 8.280 nan 0.000 0.478 206 F N -0.287 119.933 119.950 0.449 0.000 2.650 206 F HA 0.308 4.833 4.527 -0.002 0.000 0.310 206 F C -0.262 175.616 175.800 0.130 0.000 1.112 206 F CA -0.923 57.242 58.000 0.275 0.000 0.986 206 F CB 1.871 40.921 39.000 0.083 0.000 1.285 206 F HN 0.201 nan 8.300 nan 0.000 0.440 207 S N 2.321 118.021 115.700 -0.001 0.000 2.562 207 S HA 0.843 5.311 4.470 -0.004 0.000 0.275 207 S C -0.816 173.668 174.600 -0.193 0.000 1.281 207 S CA -0.343 57.541 58.200 -0.525 0.000 1.045 207 S CB 0.467 63.259 63.200 -0.681 0.000 0.962 207 S HN 0.444 nan 8.310 nan 0.000 0.503 208 I N 0.961 121.398 120.570 -0.221 0.000 3.006 208 I HA 0.678 4.846 4.170 -0.004 0.000 0.306 208 I C -0.998 175.110 176.117 -0.016 0.000 1.250 208 I CA -1.018 60.241 61.300 -0.068 0.000 0.996 208 I CB 1.667 39.592 38.000 -0.125 0.000 1.261 208 I HN 0.401 nan 8.210 nan 0.000 0.442 209 K N 2.424 122.892 120.400 0.113 0.000 2.259 209 K HA 0.571 4.889 4.320 -0.004 0.000 0.249 209 K C -0.254 176.513 176.600 0.277 0.000 0.942 209 K CA -0.751 55.636 56.287 0.165 0.000 0.816 209 K CB 1.336 33.943 32.500 0.179 0.000 1.155 209 K HN 0.884 nan 8.250 nan 0.000 0.428 210 N N 1.578 120.416 118.700 0.229 0.000 2.592 210 N HA 0.082 4.820 4.740 -0.004 0.000 0.290 210 N C 0.642 176.378 175.510 0.376 0.000 1.364 210 N CA -0.149 53.048 53.050 0.246 0.000 0.878 210 N CB -0.031 38.530 38.487 0.123 0.000 1.104 210 N HN 0.275 nan 8.380 nan 0.000 0.485 211 K N 0.316 120.849 120.400 0.221 0.000 2.056 211 K HA 0.034 4.352 4.320 -0.004 0.000 0.205 211 K C 0.717 177.346 176.600 0.048 0.000 1.035 211 K CA 1.220 57.593 56.287 0.143 0.000 0.955 211 K CB -0.461 32.099 32.500 0.101 0.000 0.769 211 K HN 0.593 nan 8.250 nan 0.000 0.447 212 K N 0.003 120.433 120.400 0.050 0.000 3.277 212 K HA 0.314 4.632 4.320 -0.004 0.000 0.280 212 K C 0.822 177.439 176.600 0.027 0.000 1.182 212 K CA 0.457 56.761 56.287 0.027 0.000 1.219 212 K CB -0.411 32.106 32.500 0.027 0.000 1.373 212 K HN 0.357 nan 8.250 nan 0.000 0.392 213 G N -0.085 108.731 108.800 0.027 0.000 2.530 213 G HA2 -0.407 3.551 3.960 -0.004 0.000 0.247 213 G HA3 -0.407 3.551 3.960 -0.004 0.000 0.247 213 G C 0.435 175.354 174.900 0.032 0.000 1.067 213 G CA 0.555 45.669 45.100 0.024 0.000 0.650 213 G HN 0.521 nan 8.290 nan 0.000 0.531 214 S N 1.174 116.894 115.700 0.035 0.000 2.558 214 S HA 0.305 4.772 4.470 -0.004 0.000 0.297 214 S C 0.323 174.935 174.600 0.020 0.000 1.283 214 S CA 0.568 58.786 58.200 0.030 0.000 1.044 214 S CB 1.084 64.306 63.200 0.037 0.000 0.789 214 S HN 0.519 nan 8.310 nan 0.000 0.500 215 E N 1.080 121.280 120.200 -0.001 0.000 2.195 215 E HA 0.781 5.129 4.350 -0.004 0.000 0.271 215 E C -0.337 176.215 176.600 -0.081 0.000 0.923 215 E CA -0.532 55.838 56.400 -0.049 0.000 0.790 215 E CB 1.399 31.061 29.700 -0.064 0.000 1.155 215 E HN 0.559 nan 8.360 nan 0.000 0.402 216 L N -1.172 119.937 121.223 -0.189 0.000 2.966 216 L HA 0.599 4.937 4.340 -0.004 0.000 0.290 216 L C -1.228 175.364 176.870 -0.463 0.000 0.933 216 L CA -1.189 53.526 54.840 -0.208 0.000 1.053 216 L CB 0.889 42.956 42.059 0.013 0.000 1.631 216 L HN 0.294 nan 8.230 nan 0.000 0.350 217 W N 1.058 122.428 121.300 0.116 0.000 2.666 217 W HA 0.771 5.428 4.660 -0.004 0.000 0.334 217 W C -0.899 175.672 176.519 0.086 0.000 1.051 217 W CA -0.385 57.038 57.345 0.130 0.000 1.224 217 W CB 1.772 31.342 29.460 0.185 0.000 1.405 217 W HN 0.377 nan 8.180 nan 0.000 0.513 218 L N 3.007 124.354 121.223 0.207 0.000 2.289 218 L HA 0.835 5.173 4.340 -0.004 0.000 0.285 218 L C 0.176 177.100 176.870 0.090 0.000 1.049 218 L CA -0.274 54.580 54.840 0.023 0.000 0.804 218 L CB 0.994 42.976 42.059 -0.129 0.000 1.195 218 L HN 0.518 nan 8.230 nan 0.000 0.428 219 G N 5.180 114.002 108.800 0.036 0.000 2.468 219 G HA2 0.560 4.517 3.960 -0.004 0.000 0.320 219 G HA3 0.560 4.517 3.960 -0.004 0.000 0.320 219 G C -1.352 173.561 174.900 0.023 0.000 1.137 219 G CA -0.334 44.796 45.100 0.049 0.000 0.984 219 G HN 0.501 nan 8.290 nan 0.000 0.462 220 V N 3.470 123.440 119.914 0.093 0.000 2.384 220 V HA 0.629 4.747 4.120 -0.004 0.000 0.287 220 V C -0.747 175.460 176.094 0.189 0.000 1.020 220 V CA -0.644 61.776 62.300 0.200 0.000 0.850 220 V CB 1.280 33.331 31.823 0.382 0.000 0.987 220 V HN 0.988 nan 8.190 nan 0.000 0.436 221 D N 3.022 123.524 120.400 0.170 0.000 2.623 221 D HA 0.483 5.121 4.640 -0.004 0.000 0.241 221 D C 0.399 176.855 176.300 0.260 0.000 1.241 221 D CA -0.319 53.794 54.000 0.188 0.000 0.788 221 D CB 1.659 42.500 40.800 0.069 0.000 1.413 221 D HN 0.563 nan 8.370 nan 0.000 0.429 222 A N 0.436 123.489 122.820 0.387 0.000 2.326 222 A HA -0.034 4.283 4.320 -0.004 0.000 0.204 222 A C 0.824 178.601 177.584 0.322 0.000 1.318 222 A CA 1.078 53.413 52.037 0.496 0.000 0.799 222 A CB -0.974 18.319 19.000 0.489 0.000 0.744 222 A HN 0.578 nan 8.150 nan 0.000 0.530 223 L N -3.715 117.501 121.223 -0.011 0.000 2.638 223 L HA 0.424 4.762 4.340 -0.004 0.000 0.195 223 L C 1.417 177.791 176.870 -0.827 0.000 1.065 223 L CA 0.601 55.344 54.840 -0.162 0.000 0.859 223 L CB 0.214 42.217 42.059 -0.093 0.000 1.269 223 L HN 0.516 nan 8.230 nan 0.000 0.484 224 G N -0.522 107.559 108.800 -1.199 0.000 2.586 224 G HA2 0.350 4.308 3.960 -0.004 0.000 0.105 224 G HA3 0.350 4.308 3.960 -0.004 0.000 0.105 224 G C -1.754 172.565 174.900 -0.969 0.000 1.129 224 G CA -0.548 43.558 45.100 -1.657 0.000 1.127 224 G HN -0.084 nan 8.290 nan 0.000 0.532 225 L N 0.377 121.339 121.223 -0.434 0.000 2.359 225 L HA 0.654 4.992 4.340 -0.004 0.000 0.256 225 L C -1.191 175.613 176.870 -0.111 0.000 1.026 225 L CA -1.133 53.600 54.840 -0.178 0.000 0.828 225 L CB 2.559 44.588 42.059 -0.051 0.000 1.406 225 L HN 0.447 nan 8.230 nan 0.000 0.413 226 N N 1.507 120.112 118.700 -0.158 0.000 2.324 226 N HA 0.471 5.209 4.740 -0.004 0.000 0.285 226 N C -1.624 173.566 175.510 -0.533 0.000 1.076 226 N CA -0.508 52.312 53.050 -0.384 0.000 0.864 226 N CB 3.090 41.241 38.487 -0.560 0.000 1.632 226 N HN 0.280 nan 8.380 nan 0.000 0.478 227 I N 3.037 123.333 120.570 -0.457 0.000 2.355 227 I HA 0.340 4.508 4.170 -0.004 0.000 0.288 227 I C -0.645 175.240 176.117 -0.386 0.000 0.999 227 I CA -0.513 60.609 61.300 -0.297 0.000 1.163 227 I CB -0.037 37.958 38.000 -0.008 0.000 1.316 227 I HN 0.376 nan 8.210 nan 0.000 0.454 228 Y N 3.629 123.969 120.300 0.067 0.000 2.420 228 Y HA 0.408 4.955 4.550 -0.004 0.000 0.334 228 Y C 0.903 176.898 175.900 0.158 0.000 1.094 228 Y CA -0.847 57.316 58.100 0.105 0.000 1.126 228 Y CB 1.018 39.555 38.460 0.128 0.000 1.217 228 Y HN 0.510 nan 8.280 nan 0.000 0.462 229 E N 0.642 121.013 120.200 0.286 0.000 2.435 229 E HA -0.087 4.261 4.350 -0.004 0.000 0.254 229 E C 0.664 177.455 176.600 0.318 0.000 1.289 229 E CA -0.045 56.484 56.400 0.215 0.000 0.983 229 E CB 0.709 30.498 29.700 0.148 0.000 1.010 229 E HN 0.796 nan 8.360 nan 0.000 0.509 230 Q N 0.005 119.952 119.800 0.245 0.000 2.291 230 Q HA -0.128 4.210 4.340 -0.004 0.000 0.206 230 Q C 0.789 176.996 176.000 0.346 0.000 0.976 230 Q CA 1.707 57.709 55.803 0.332 0.000 0.875 230 Q CB 0.224 29.075 28.738 0.188 0.000 0.927 230 Q HN 0.393 nan 8.270 nan 0.000 0.450 231 N N -0.994 117.821 118.700 0.192 0.000 2.445 231 N HA -0.013 4.725 4.740 -0.004 0.000 0.204 231 N C -0.459 175.063 175.510 0.020 0.000 1.098 231 N CA 0.185 53.285 53.050 0.083 0.000 0.859 231 N CB 0.376 38.891 38.487 0.046 0.000 1.249 231 N HN 0.028 nan 8.380 nan 0.000 0.462 232 D N 1.723 122.164 120.400 0.068 0.000 2.551 232 D HA 0.145 4.782 4.640 -0.004 0.000 0.223 232 D C 0.696 177.050 176.300 0.089 0.000 1.144 232 D CA -0.018 54.008 54.000 0.043 0.000 1.025 232 D CB 0.270 41.111 40.800 0.068 0.000 1.085 232 D HN 0.185 nan 8.370 nan 0.000 0.506 233 R N 1.147 121.599 120.500 -0.080 0.000 2.246 233 R HA 0.057 4.394 4.340 -0.004 0.000 0.199 233 R C 1.641 177.761 176.300 -0.299 0.000 0.984 233 R CA -0.035 55.883 56.100 -0.303 0.000 1.015 233 R CB 0.453 30.537 30.300 -0.360 0.000 0.930 233 R HN 0.235 nan 8.270 nan 0.000 0.475 234 L N 0.649 121.775 121.223 -0.161 0.000 1.925 234 L HA -0.067 4.271 4.340 -0.004 0.000 0.214 234 L C 0.713 177.599 176.870 0.027 0.000 1.091 234 L CA 1.543 56.315 54.840 -0.113 0.000 0.768 234 L CB -0.393 41.568 42.059 -0.163 0.000 0.887 234 L HN 0.007 nan 8.230 nan 0.000 0.433 235 T N 2.250 116.839 114.554 0.058 0.000 2.761 235 T HA 0.239 4.587 4.350 -0.004 0.000 0.296 235 T C -2.365 172.470 174.700 0.226 0.000 0.934 235 T CA -1.157 61.014 62.100 0.118 0.000 1.091 235 T CB 0.796 69.690 68.868 0.043 0.000 0.896 235 T HN 0.119 nan 8.240 nan 0.000 0.515 236 P HA 0.334 nan 4.420 nan 0.000 0.276 236 P C 0.071 177.320 177.300 -0.086 0.000 1.261 236 P CA -0.544 62.517 63.100 -0.064 0.000 0.800 236 P CB 1.121 32.602 31.700 -0.365 0.000 1.066 237 K N -0.089 120.221 120.400 -0.149 0.000 2.412 237 K HA 0.329 4.647 4.320 -0.004 0.000 0.202 237 K C 0.243 176.770 176.600 -0.122 0.000 1.102 237 K CA 0.101 56.336 56.287 -0.087 0.000 1.027 237 K CB 0.285 32.770 32.500 -0.026 0.000 0.931 237 K HN 0.417 nan 8.250 nan 0.000 0.557 238 I N -0.902 119.552 120.570 -0.195 0.000 2.841 238 I HA 0.447 4.615 4.170 -0.004 0.000 0.298 238 I C -0.372 175.475 176.117 -0.450 0.000 1.304 238 I CA -0.799 60.340 61.300 -0.269 0.000 1.019 238 I CB 2.390 40.347 38.000 -0.073 0.000 1.282 238 I HN -0.024 nan 8.210 nan 0.000 0.432 239 G N 2.956 111.243 108.800 -0.855 0.000 2.690 239 G HA2 0.829 4.787 3.960 -0.004 0.000 0.293 239 G HA3 0.829 4.787 3.960 -0.004 0.000 0.293 239 G C -1.987 172.114 174.900 -1.332 0.000 1.399 239 G CA -0.530 44.073 45.100 -0.828 0.000 0.890 239 G HN 0.254 nan 8.290 nan 0.000 0.485 240 F N 1.059 120.863 119.950 -0.244 0.000 2.915 240 F HA 0.388 4.913 4.527 -0.003 0.000 0.350 240 F C -2.385 173.287 175.800 -0.214 0.000 1.248 240 F CA -1.852 56.016 58.000 -0.220 0.000 1.084 240 F CB 2.623 41.439 39.000 -0.307 0.000 1.391 240 F HN 0.202 nan 8.300 nan 0.000 0.548 241 P HA 0.015 nan 4.420 nan 0.000 0.279 241 P C 0.678 178.037 177.300 0.099 0.000 1.239 241 P CA -0.237 62.836 63.100 -0.045 0.000 0.789 241 P CB 1.035 32.742 31.700 0.011 0.000 0.933 242 W N 1.506 122.749 121.300 -0.095 0.000 2.337 242 W HA -0.218 4.442 4.660 -0.001 0.000 0.272 242 W C 2.335 178.654 176.519 -0.333 0.000 1.203 242 W CA 0.879 58.087 57.345 -0.229 0.000 1.165 242 W CB -0.499 28.620 29.460 -0.568 0.000 1.133 242 W HN 0.417 nan 8.180 nan 0.000 0.571 243 S N -0.030 115.578 115.700 -0.153 0.000 2.458 243 S HA -0.085 4.383 4.470 -0.004 0.000 0.223 243 S C 1.199 175.823 174.600 0.040 0.000 1.019 243 S CA 0.641 58.785 58.200 -0.092 0.000 0.937 243 S CB -0.237 62.933 63.200 -0.050 0.000 0.788 243 S HN 0.329 nan 8.310 nan 0.000 0.511 244 E N 0.342 120.587 120.200 0.076 0.000 2.445 244 E HA 0.273 4.621 4.350 -0.004 0.000 0.189 244 E C -0.834 175.831 176.600 0.108 0.000 1.069 244 E CA 0.013 56.466 56.400 0.088 0.000 0.871 244 E CB 0.055 29.806 29.700 0.086 0.000 0.991 244 E HN 0.535 nan 8.360 nan 0.000 0.481 245 I N 0.992 121.641 120.570 0.132 0.000 2.447 245 I HA 0.128 4.296 4.170 -0.004 0.000 0.287 245 I C 1.151 177.268 176.117 0.001 0.000 1.023 245 I CA -0.476 60.877 61.300 0.088 0.000 1.083 245 I CB 1.668 39.757 38.000 0.149 0.000 1.245 245 I HN -0.088 nan 8.210 nan 0.000 0.434 246 R N 4.541 125.032 120.500 -0.015 0.000 2.128 246 R HA 0.288 4.625 4.340 -0.004 0.000 0.211 246 R C 0.507 176.749 176.300 -0.097 0.000 1.067 246 R CA 0.307 56.377 56.100 -0.050 0.000 1.010 246 R CB 0.274 30.566 30.300 -0.015 0.000 0.922 246 R HN 0.614 nan 8.270 nan 0.000 0.457 247 N N 0.310 118.972 118.700 -0.064 0.000 2.710 247 N HA 0.278 5.016 4.740 -0.004 0.000 0.257 247 N C -1.667 173.834 175.510 -0.015 0.000 1.327 247 N CA -0.619 52.392 53.050 -0.065 0.000 0.861 247 N CB 2.310 40.768 38.487 -0.048 0.000 1.532 247 N HN 0.132 nan 8.380 nan 0.000 0.499 248 I N -1.176 119.390 120.570 -0.008 0.000 2.984 248 I HA 0.742 4.910 4.170 -0.004 0.000 0.303 248 I C -0.949 175.190 176.117 0.037 0.000 1.381 248 I CA -0.641 60.695 61.300 0.061 0.000 0.988 248 I CB 0.992 39.086 38.000 0.157 0.000 1.307 248 I HN 0.766 nan 8.210 nan 0.000 0.460 249 S N 2.616 118.316 115.700 -0.001 0.000 2.707 249 S HA 0.671 5.139 4.470 -0.004 0.000 0.268 249 S C -1.336 173.095 174.600 -0.282 0.000 1.004 249 S CA -0.946 57.220 58.200 -0.057 0.000 0.902 249 S CB 0.535 63.714 63.200 -0.034 0.000 1.157 249 S HN 1.711 nan 8.310 nan 0.000 0.468 250 F N 0.273 119.875 119.950 -0.581 0.000 2.603 250 F HA 0.818 5.343 4.527 -0.004 0.000 0.317 250 F C -0.635 174.969 175.800 -0.325 0.000 1.066 250 F CA -0.916 56.700 58.000 -0.640 0.000 0.941 250 F CB 1.757 40.205 39.000 -0.920 0.000 1.291 250 F HN 0.655 nan 8.300 nan 0.000 0.472 251 N N 2.739 121.179 118.700 -0.433 0.000 2.623 251 N HA 0.191 4.929 4.740 -0.004 0.000 0.256 251 N C -0.399 174.943 175.510 -0.280 0.000 1.045 251 N CA 0.261 53.071 53.050 -0.400 0.000 0.863 251 N CB 1.000 39.352 38.487 -0.226 0.000 1.182 251 N HN 1.038 nan 8.380 nan 0.000 0.523 252 D N 1.600 121.777 120.400 -0.372 0.000 4.520 252 D HA -0.265 4.372 4.640 -0.004 0.000 0.212 252 D C 0.288 176.637 176.300 0.083 0.000 0.773 252 D CA 1.894 55.821 54.000 -0.122 0.000 1.822 252 D CB -0.261 40.494 40.800 -0.074 0.000 1.073 252 D HN 0.406 nan 8.370 nan 0.000 0.411 253 K N 0.282 120.733 120.400 0.084 0.000 2.402 253 K HA 0.204 4.522 4.320 -0.004 0.000 0.204 253 K C 0.199 176.929 176.600 0.218 0.000 1.056 253 K CA -0.104 56.291 56.287 0.180 0.000 1.069 253 K CB 0.640 33.229 32.500 0.148 0.000 0.888 253 K HN 0.397 nan 8.250 nan 0.000 0.546 254 K N 0.411 120.876 120.400 0.108 0.000 2.172 254 K HA 0.230 4.548 4.320 -0.004 0.000 0.276 254 K C -1.211 175.214 176.600 -0.291 0.000 1.013 254 K CA -0.304 55.988 56.287 0.009 0.000 0.913 254 K CB 0.500 33.018 32.500 0.030 0.000 1.055 254 K HN -0.234 nan 8.250 nan 0.000 0.461 255 F N 4.435 124.073 119.950 -0.520 0.000 2.375 255 F HA 0.275 4.801 4.527 -0.002 0.000 0.361 255 F C -0.861 174.486 175.800 -0.755 0.000 1.117 255 F CA -0.667 56.895 58.000 -0.729 0.000 1.037 255 F CB 1.493 39.611 39.000 -1.470 0.000 1.192 255 F HN 0.149 nan 8.300 nan 0.000 0.452 256 V N 6.898 126.618 119.914 -0.323 0.000 2.334 256 V HA 0.389 4.507 4.120 -0.004 0.000 0.281 256 V C -0.073 176.025 176.094 0.005 0.000 1.016 256 V CA -0.624 61.576 62.300 -0.167 0.000 0.832 256 V CB 1.262 32.994 31.823 -0.151 0.000 0.999 256 V HN 0.495 nan 8.190 nan 0.000 0.439 257 I N 4.981 125.615 120.570 0.107 0.000 2.390 257 I HA 0.373 4.541 4.170 -0.004 0.000 0.283 257 I C 0.210 176.404 176.117 0.128 0.000 1.016 257 I CA -0.451 60.953 61.300 0.173 0.000 1.151 257 I CB 1.362 39.545 38.000 0.306 0.000 1.293 257 I HN 0.469 nan 8.210 nan 0.000 0.458 258 K N 8.325 128.762 120.400 0.061 0.000 2.349 258 K HA 0.267 4.585 4.320 -0.004 0.000 0.289 258 K C -2.107 174.519 176.600 0.044 0.000 1.064 258 K CA -1.381 54.934 56.287 0.045 0.000 0.947 258 K CB 0.649 33.157 32.500 0.014 0.000 1.007 258 K HN 0.271 nan 8.250 nan 0.000 0.478 259 P HA 0.078 nan 4.420 nan 0.000 0.306 259 P C -0.331 176.998 177.300 0.048 0.000 1.301 259 P CA -0.018 63.119 63.100 0.062 0.000 0.744 259 P CB 0.711 32.461 31.700 0.083 0.000 1.400 260 I N 0.361 120.961 120.570 0.050 0.000 2.476 260 I HA 0.274 4.442 4.170 -0.004 0.000 0.281 260 I C -0.128 176.011 176.117 0.036 0.000 1.040 260 I CA -0.154 61.169 61.300 0.039 0.000 1.094 260 I CB 1.291 39.314 38.000 0.038 0.000 1.219 260 I HN 0.526 nan 8.210 nan 0.000 0.450 261 D N 5.198 125.616 120.400 0.030 0.000 5.606 261 D HA -0.116 4.522 4.640 -0.004 0.000 0.335 261 D C 0.205 176.520 176.300 0.024 0.000 1.887 261 D CA 0.288 54.303 54.000 0.026 0.000 1.002 261 D CB -0.222 40.595 40.800 0.029 0.000 1.946 261 D HN 0.505 nan 8.370 nan 0.000 0.642 262 K N -2.072 118.344 120.400 0.026 0.000 2.084 262 K HA 0.214 4.532 4.320 -0.004 0.000 0.146 262 K C 0.771 177.387 176.600 0.027 0.000 2.005 262 K CA -0.507 55.794 56.287 0.024 0.000 1.016 262 K CB -0.152 32.358 32.500 0.017 0.000 1.999 262 K HN 0.051 nan 8.250 nan 0.000 0.451 263 K N 1.499 121.917 120.400 0.030 0.000 2.186 263 K HA 0.270 4.588 4.320 -0.004 0.000 0.202 263 K C 0.673 177.299 176.600 0.042 0.000 1.052 263 K CA 0.953 57.260 56.287 0.032 0.000 0.965 263 K CB 0.350 32.867 32.500 0.029 0.000 0.746 263 K HN 0.354 nan 8.250 nan 0.000 0.457 264 A N 4.166 127.017 122.820 0.052 0.000 2.409 264 A HA 0.284 4.602 4.320 -0.004 0.000 0.267 264 A C -1.851 175.779 177.584 0.075 0.000 1.127 264 A CA -1.232 50.847 52.037 0.071 0.000 0.795 264 A CB -0.241 18.809 19.000 0.084 0.000 1.061 264 A HN 0.030 nan 8.150 nan 0.000 0.502 265 P HA -0.099 nan 4.420 nan 0.000 0.277 265 P C -0.542 176.807 177.300 0.082 0.000 1.388 265 P CA 0.263 63.407 63.100 0.074 0.000 1.019 265 P CB 0.340 32.089 31.700 0.081 0.000 1.111 266 D N -1.696 118.741 120.400 0.062 0.000 2.344 266 D HA 0.323 4.960 4.640 -0.004 0.000 0.239 266 D C -1.054 175.278 176.300 0.052 0.000 1.064 266 D CA -0.573 53.462 54.000 0.058 0.000 0.829 266 D CB 0.022 40.831 40.800 0.015 0.000 1.129 266 D HN 0.073 nan 8.370 nan 0.000 0.506 267 F N 4.429 124.344 119.950 -0.059 0.000 2.494 267 F HA 0.346 4.870 4.527 -0.004 0.000 0.369 267 F C -0.669 175.046 175.800 -0.142 0.000 1.098 267 F CA 0.276 58.218 58.000 -0.096 0.000 1.154 267 F CB 0.266 39.173 39.000 -0.154 0.000 1.103 267 F HN 0.072 nan 8.300 nan 0.000 0.549 268 V N 6.922 126.407 119.914 -0.715 0.000 2.932 268 V HA 0.515 4.633 4.120 -0.004 0.000 0.307 268 V C -0.613 174.944 176.094 -0.895 0.000 1.147 268 V CA -0.929 60.921 62.300 -0.749 0.000 0.951 268 V CB 1.678 33.208 31.823 -0.490 0.000 1.031 268 V HN 0.630 nan 8.190 nan 0.000 0.426 269 F N 0.915 120.423 119.950 -0.737 0.000 2.980 269 F HA 0.893 5.419 4.527 -0.003 0.000 0.335 269 F C -1.647 173.489 175.800 -1.106 0.000 1.210 269 F CA -1.793 55.716 58.000 -0.817 0.000 0.986 269 F CB 1.405 40.172 39.000 -0.388 0.000 1.469 269 F HN 0.333 nan 8.300 nan 0.000 0.519 270 Y N 0.545 121.029 120.300 0.307 0.000 2.331 270 Y HA 0.695 5.242 4.550 -0.004 0.000 0.326 270 Y C -0.357 175.681 175.900 0.229 0.000 1.020 270 Y CA -1.343 56.880 58.100 0.205 0.000 1.136 270 Y CB 1.833 40.347 38.460 0.089 0.000 1.157 270 Y HN 0.909 nan 8.280 nan 0.000 0.444 271 A N 5.355 128.401 122.820 0.376 0.000 2.260 271 A HA 0.481 4.799 4.320 -0.004 0.000 0.308 271 A C -1.757 175.957 177.584 0.216 0.000 1.254 271 A CA -1.700 50.501 52.037 0.274 0.000 0.874 271 A CB 0.654 19.830 19.000 0.293 0.000 1.153 271 A HN 0.566 nan 8.150 nan 0.000 0.527 272 P HA -0.057 nan 4.420 nan 0.000 0.223 272 P C 0.258 177.626 177.300 0.113 0.000 1.151 272 P CA 0.872 64.042 63.100 0.116 0.000 0.787 272 P CB 0.382 32.133 31.700 0.086 0.000 0.788 273 R N -0.391 120.185 120.500 0.127 0.000 2.664 273 R HA 0.349 4.687 4.340 -0.004 0.000 0.286 273 R C 1.088 177.465 176.300 0.129 0.000 0.967 273 R CA -0.953 55.218 56.100 0.118 0.000 0.933 273 R CB 1.197 31.573 30.300 0.127 0.000 1.146 273 R HN -0.008 nan 8.270 nan 0.000 0.468 274 L N 2.342 123.638 121.223 0.120 0.000 2.071 274 L HA 0.117 4.455 4.340 -0.004 0.000 0.201 274 L C 2.302 179.208 176.870 0.059 0.000 1.076 274 L CA 1.215 56.147 54.840 0.153 0.000 0.755 274 L CB -0.325 41.857 42.059 0.206 0.000 0.915 274 L HN 0.589 nan 8.230 nan 0.000 0.445 275 R N -0.569 119.962 120.500 0.052 0.000 2.198 275 R HA -0.270 4.068 4.340 -0.004 0.000 0.258 275 R C 2.007 178.329 176.300 0.036 0.000 1.173 275 R CA 1.972 58.094 56.100 0.037 0.000 0.991 275 R CB -0.415 29.895 30.300 0.017 0.000 0.879 275 R HN 0.321 nan 8.270 nan 0.000 0.460 276 I N 1.070 121.662 120.570 0.037 0.000 2.202 276 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 276 I C 1.796 177.782 176.117 -0.218 0.000 1.091 276 I CA 1.383 62.658 61.300 -0.042 0.000 1.368 276 I CB -0.757 37.263 38.000 0.033 0.000 1.058 276 I HN 0.155 nan 8.210 nan 0.000 0.410 277 N N 0.956 119.575 118.700 -0.134 0.000 2.120 277 N HA -0.172 4.566 4.740 -0.004 0.000 0.188 277 N C 1.751 176.947 175.510 -0.523 0.000 1.024 277 N CA 1.103 54.054 53.050 -0.166 0.000 0.852 277 N CB -0.395 37.725 38.487 -0.613 0.000 1.003 277 N HN 0.431 nan 8.380 nan 0.000 0.424 278 K N 0.812 120.939 120.400 -0.455 0.000 2.147 278 K HA -0.014 4.304 4.320 -0.004 0.000 0.205 278 K C 2.137 178.704 176.600 -0.055 0.000 1.049 278 K CA 0.899 57.050 56.287 -0.227 0.000 0.936 278 K CB 0.046 32.540 32.500 -0.010 0.000 0.722 278 K HN 0.231 nan 8.250 nan 0.000 0.446 279 R N 0.471 120.950 120.500 -0.036 0.000 2.057 279 R HA 0.091 4.429 4.340 -0.004 0.000 0.224 279 R C 2.364 178.650 176.300 -0.023 0.000 1.136 279 R CA 0.788 56.928 56.100 0.066 0.000 0.968 279 R CB -0.318 30.086 30.300 0.173 0.000 0.863 279 R HN 0.092 nan 8.270 nan 0.000 0.433 280 I N 1.538 121.925 120.570 -0.305 0.000 2.236 280 I HA -0.342 3.826 4.170 -0.004 0.000 0.249 280 I C 2.415 178.513 176.117 -0.031 0.000 1.102 280 I CA 1.251 62.311 61.300 -0.400 0.000 1.365 280 I CB -0.459 37.076 38.000 -0.774 0.000 1.051 280 I HN 0.182 nan 8.210 nan 0.000 0.420 281 L N 1.246 122.535 121.223 0.109 0.000 1.925 281 L HA -0.119 4.219 4.340 -0.004 0.000 0.214 281 L C 2.756 179.704 176.870 0.129 0.000 1.091 281 L CA 2.217 57.164 54.840 0.177 0.000 0.768 281 L CB -0.826 41.304 42.059 0.119 0.000 0.887 281 L HN 0.175 nan 8.230 nan 0.000 0.433 282 A N -0.186 122.703 122.820 0.115 0.000 1.968 282 A HA -0.337 3.980 4.320 -0.004 0.000 0.227 282 A C 2.243 179.940 177.584 0.189 0.000 1.381 282 A CA 2.940 55.060 52.037 0.138 0.000 0.697 282 A CB -1.580 17.503 19.000 0.138 0.000 0.836 282 A HN 0.622 nan 8.150 nan 0.000 0.497 283 L N -1.566 119.777 121.223 0.200 0.000 1.988 283 L HA -0.214 4.123 4.340 -0.004 0.000 0.207 283 L C 2.818 179.904 176.870 0.361 0.000 1.071 283 L CA 1.532 56.548 54.840 0.292 0.000 0.744 283 L CB -0.840 41.405 42.059 0.310 0.000 0.893 283 L HN 0.560 nan 8.230 nan 0.000 0.433 284 C N -0.362 119.100 119.300 0.271 0.000 2.396 284 C HA -0.249 4.209 4.460 -0.004 0.000 0.277 284 C C 2.868 177.789 174.990 -0.114 0.000 1.231 284 C CA 0.923 60.050 59.018 0.183 0.000 1.775 284 C CB -0.724 27.115 27.740 0.165 0.000 2.036 284 C HN 0.435 nan 8.230 nan 0.000 0.484 285 M N 0.324 119.923 119.600 -0.003 0.000 2.334 285 M HA -0.027 4.451 4.480 -0.004 0.000 0.265 285 M C 2.572 178.846 176.300 -0.043 0.000 1.085 285 M CA 2.210 57.474 55.300 -0.060 0.000 1.093 285 M CB -1.430 31.182 32.600 0.019 0.000 1.237 285 M HN 0.508 nan 8.290 nan 0.000 0.457 286 G N 0.973 109.827 108.800 0.091 0.000 2.732 286 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.222 286 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.222 286 G C 1.219 175.948 174.900 -0.285 0.000 1.203 286 G CA 1.812 46.840 45.100 -0.120 0.000 0.780 286 G HN 0.424 nan 8.290 nan 0.000 0.621 287 N N 0.090 118.875 118.700 0.141 0.000 2.019 287 N HA -0.212 4.526 4.740 -0.004 0.000 0.198 287 N C 1.905 177.381 175.510 -0.056 0.000 1.065 287 N CA 1.562 54.803 53.050 0.319 0.000 0.881 287 N CB -1.275 37.754 38.487 0.902 0.000 1.079 287 N HN 0.543 nan 8.380 nan 0.000 0.460 288 H N 1.569 120.005 119.070 -1.056 0.000 2.275 288 H HA -0.248 4.306 4.556 -0.003 0.000 0.287 288 H C 1.896 176.995 175.328 -0.382 0.000 1.097 288 H CA 2.545 57.800 56.048 -1.321 0.000 1.169 288 H CB -0.602 28.287 29.762 -1.456 0.000 1.349 288 H HN 0.442 nan 8.280 nan 0.000 0.501 289 E N 0.923 121.040 120.200 -0.137 0.000 2.113 289 E HA -0.234 4.114 4.350 -0.004 0.000 0.210 289 E C 2.835 179.334 176.600 -0.168 0.000 1.040 289 E CA 1.956 58.289 56.400 -0.112 0.000 0.847 289 E CB -0.693 28.949 29.700 -0.096 0.000 0.755 289 E HN 0.631 nan 8.360 nan 0.000 0.459 290 L N -0.249 120.862 121.223 -0.187 0.000 2.042 290 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 290 L C 2.741 179.611 176.870 0.000 0.000 1.076 290 L CA 1.833 56.585 54.840 -0.147 0.000 0.749 290 L CB -0.588 41.346 42.059 -0.209 0.000 0.893 290 L HN 0.318 nan 8.230 nan 0.000 0.432 291 Y N -0.529 119.730 120.300 -0.069 0.000 2.139 291 Y HA -0.401 4.147 4.550 -0.004 0.000 0.282 291 Y C 2.593 178.446 175.900 -0.079 0.000 1.179 291 Y CA 1.477 59.590 58.100 0.021 0.000 1.161 291 Y CB 0.135 38.682 38.460 0.146 0.000 0.970 291 Y HN 0.140 nan 8.280 nan 0.000 0.511 292 M N -0.110 119.542 119.600 0.088 0.000 2.073 292 M HA -0.175 4.303 4.480 -0.004 0.000 0.259 292 M C 2.294 178.591 176.300 -0.004 0.000 1.079 292 M CA 1.625 56.931 55.300 0.010 0.000 1.131 292 M CB -1.489 31.032 32.600 -0.132 0.000 1.316 292 M HN 0.219 nan 8.290 nan 0.000 0.415 293 R N 0.263 120.727 120.500 -0.060 0.000 2.211 293 R HA -0.163 4.175 4.340 -0.004 0.000 0.240 293 R C 2.187 178.449 176.300 -0.063 0.000 1.144 293 R CA 1.244 57.293 56.100 -0.084 0.000 0.992 293 R CB 0.016 30.225 30.300 -0.152 0.000 0.869 293 R HN 0.357 nan 8.270 nan 0.000 0.462 294 R N -0.039 120.440 120.500 -0.034 0.000 2.064 294 R HA -0.088 4.250 4.340 -0.004 0.000 0.228 294 R C 2.172 178.469 176.300 -0.005 0.000 1.144 294 R CA 1.577 57.666 56.100 -0.018 0.000 0.932 294 R CB -0.303 29.985 30.300 -0.021 0.000 0.833 294 R HN 0.231 nan 8.270 nan 0.000 0.429 295 R N 0.489 121.002 120.500 0.023 0.000 2.323 295 R HA 0.042 4.380 4.340 -0.004 0.000 0.198 295 R C 0.356 176.675 176.300 0.031 0.000 0.988 295 R CA 0.643 56.767 56.100 0.039 0.000 1.041 295 R CB 0.193 30.554 30.300 0.100 0.000 0.926 295 R HN 0.021 nan 8.270 nan 0.000 0.476 296 K N 0.406 120.813 120.400 0.013 0.000 3.009 296 K HA 0.137 4.455 4.320 -0.004 0.000 0.228 296 K C -2.548 174.038 176.600 -0.024 0.000 1.307 296 K CA -0.952 55.334 56.287 -0.001 0.000 0.882 296 K CB 1.215 33.720 32.500 0.009 0.000 1.275 296 K HN -0.089 nan 8.250 nan 0.000 0.551 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 297 P CB 0.000 31.665 31.700 -0.059 0.000 0.726