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 1b5t_1_C DATA FIRST_RESID 22 DATA SEQUENCE QINVSFEFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE PPXXXXXXXY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KFADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRPA 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.029 176.000 0.048 0.000 1.003 22 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 22 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 23 I N 2.213 122.823 120.570 0.066 0.000 2.342 23 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 23 I C -0.534 175.637 176.117 0.090 0.000 1.010 23 I CA -0.456 60.910 61.300 0.109 0.000 1.308 23 I CB 0.619 38.715 38.000 0.160 0.000 1.400 23 I HN 0.560 nan 8.210 nan 0.000 0.488 24 N N 6.144 124.894 118.700 0.083 0.000 2.400 24 N HA 0.513 5.253 4.740 -0.000 0.000 0.288 24 N C -0.515 175.021 175.510 0.044 0.000 1.024 24 N CA -0.299 52.782 53.050 0.052 0.000 0.894 24 N CB 3.108 41.623 38.487 0.047 0.000 1.173 24 N HN 0.466 nan 8.380 nan 0.000 0.487 25 V N -0.777 119.114 119.914 -0.037 0.000 2.914 25 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 25 V C -0.139 175.671 176.094 -0.473 0.000 1.084 25 V CA -0.776 61.433 62.300 -0.152 0.000 0.963 25 V CB 1.724 33.511 31.823 -0.059 0.000 1.025 25 V HN 0.720 nan 8.190 nan 0.000 0.432 26 S N 2.325 117.632 115.700 -0.654 0.000 2.569 26 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 26 S C -1.313 172.730 174.600 -0.929 0.000 1.111 26 S CA -0.577 57.069 58.200 -0.923 0.000 0.887 26 S CB 1.730 64.183 63.200 -1.245 0.000 1.095 26 S HN 0.745 nan 8.310 nan 0.000 0.476 27 F N 0.767 120.482 119.950 -0.392 0.000 2.520 27 F HA 0.577 5.104 4.527 -0.000 0.000 0.322 27 F C 0.343 175.725 175.800 -0.697 0.000 1.103 27 F CA -0.916 56.763 58.000 -0.534 0.000 0.926 27 F CB 1.837 40.535 39.000 -0.503 0.000 1.154 27 F HN 0.799 nan 8.300 nan 0.000 0.453 28 E N 3.429 123.312 120.200 -0.529 0.000 2.133 28 E HA 0.517 4.867 4.350 -0.000 0.000 0.274 28 E C -1.549 174.821 176.600 -0.382 0.000 0.930 28 E CA -0.319 55.921 56.400 -0.265 0.000 0.770 28 E CB 0.831 30.601 29.700 0.116 0.000 1.104 28 E HN 0.413 nan 8.360 nan 0.000 0.403 29 F N 3.346 123.329 119.950 0.055 0.000 2.572 29 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 29 F C -0.131 175.658 175.800 -0.019 0.000 1.064 29 F CA -0.921 57.029 58.000 -0.082 0.000 1.008 29 F CB 0.891 39.768 39.000 -0.204 0.000 1.303 29 F HN 0.380 nan 8.300 nan 0.000 0.492 30 F N -1.518 118.520 119.950 0.146 0.000 2.599 30 F HA 0.786 5.312 4.527 -0.000 0.000 0.311 30 F C -3.333 172.481 175.800 0.025 0.000 1.076 30 F CA -3.740 54.287 58.000 0.044 0.000 0.937 30 F CB 0.623 39.629 39.000 0.009 0.000 1.282 30 F HN 0.047 nan 8.300 nan 0.000 0.460 31 P HA 0.188 nan 4.420 nan 0.000 0.266 31 P C -2.503 174.949 177.300 0.252 0.000 1.215 31 P CA -0.656 62.550 63.100 0.175 0.000 0.763 31 P CB 0.238 32.052 31.700 0.189 0.000 0.806 32 P HA 0.126 nan 4.420 nan 0.000 0.271 32 P C 0.073 177.461 177.300 0.148 0.000 1.218 32 P CA 0.078 63.250 63.100 0.121 0.000 0.780 32 P CB 1.167 32.856 31.700 -0.018 0.000 0.901 33 R N 0.194 120.790 120.500 0.160 0.000 2.397 33 R HA 0.172 4.512 4.340 -0.000 0.000 0.241 33 R C 0.726 177.076 176.300 0.083 0.000 0.914 33 R CA 0.266 56.432 56.100 0.111 0.000 1.071 33 R CB 0.318 30.675 30.300 0.096 0.000 1.116 33 R HN 0.621 nan 8.270 nan 0.000 0.524 34 T N -5.542 109.062 114.554 0.083 0.000 2.883 34 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 34 T C 1.132 175.870 174.700 0.062 0.000 1.117 34 T CA -0.264 61.875 62.100 0.064 0.000 1.006 34 T CB 1.642 70.544 68.868 0.056 0.000 1.191 34 T HN -0.035 nan 8.240 nan 0.000 0.508 35 S N 0.246 115.979 115.700 0.053 0.000 2.370 35 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 35 S C 2.180 176.812 174.600 0.053 0.000 1.033 35 S CA 2.242 60.474 58.200 0.054 0.000 1.011 35 S CB -1.473 61.752 63.200 0.042 0.000 0.852 35 S HN 1.161 nan 8.310 nan 0.000 0.457 36 E N 0.899 121.125 120.200 0.043 0.000 2.031 36 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 36 E C 1.997 178.616 176.600 0.033 0.000 0.994 36 E CA 1.613 58.034 56.400 0.035 0.000 0.800 36 E CB -0.869 28.849 29.700 0.030 0.000 0.752 36 E HN 0.773 nan 8.360 nan 0.000 0.447 37 M N -0.360 119.263 119.600 0.038 0.000 2.202 37 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 37 M C 2.436 178.724 176.300 -0.021 0.000 1.063 37 M CA 1.930 57.242 55.300 0.021 0.000 1.097 37 M CB -0.066 32.576 32.600 0.070 0.000 1.382 37 M HN 0.436 nan 8.290 nan 0.000 0.413 38 E N 0.512 120.730 120.200 0.030 0.000 2.028 38 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 38 E C 1.959 178.636 176.600 0.129 0.000 0.988 38 E CA 1.527 57.971 56.400 0.073 0.000 0.799 38 E CB -0.118 29.675 29.700 0.155 0.000 0.755 38 E HN 0.472 nan 8.360 nan 0.000 0.447 39 Q N -0.533 119.339 119.800 0.120 0.000 2.079 39 Q HA -0.151 4.188 4.340 -0.000 0.000 0.200 39 Q C 1.915 177.948 176.000 0.055 0.000 0.974 39 Q CA 1.993 57.871 55.803 0.125 0.000 0.840 39 Q CB -0.133 28.649 28.738 0.072 0.000 0.898 39 Q HN 0.307 nan 8.270 nan 0.000 0.430 40 T N 1.958 116.510 114.554 -0.004 0.000 2.684 40 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 40 T C 1.763 176.392 174.700 -0.118 0.000 1.036 40 T CA 1.354 63.426 62.100 -0.047 0.000 1.148 40 T CB -0.364 68.477 68.868 -0.045 0.000 0.863 40 T HN 0.266 nan 8.240 nan 0.000 0.436 41 L N -0.008 121.081 121.223 -0.223 0.000 1.989 41 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 41 L C 2.068 178.634 176.870 -0.506 0.000 1.071 41 L CA 1.741 56.308 54.840 -0.454 0.000 0.749 41 L CB -0.989 40.657 42.059 -0.689 0.000 0.890 41 L HN 0.403 nan 8.230 nan 0.000 0.431 42 W N -0.081 121.113 121.300 -0.177 0.000 2.374 42 W HA -0.171 4.488 4.660 -0.000 0.000 0.288 42 W C 2.436 178.874 176.519 -0.135 0.000 1.218 42 W CA 0.872 58.118 57.345 -0.164 0.000 1.245 42 W CB -0.594 28.799 29.460 -0.111 0.000 1.126 42 W HN 0.261 nan 8.180 nan 0.000 0.545 43 N N -0.103 118.629 118.700 0.054 0.000 2.142 43 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 43 N C 1.713 177.198 175.510 -0.041 0.000 1.023 43 N CA 1.814 54.870 53.050 0.010 0.000 0.852 43 N CB -0.931 37.550 38.487 -0.010 0.000 0.998 43 N HN -0.023 nan 8.380 nan 0.000 0.424 44 S N 0.958 116.606 115.700 -0.087 0.000 2.383 44 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 44 S C 2.083 176.633 174.600 -0.084 0.000 1.026 44 S CA 0.444 58.594 58.200 -0.083 0.000 0.981 44 S CB -0.083 63.084 63.200 -0.054 0.000 0.818 44 S HN 0.265 nan 8.310 nan 0.000 0.472 45 I N 1.762 122.210 120.570 -0.204 0.000 2.179 45 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 45 I C 2.082 178.194 176.117 -0.009 0.000 1.088 45 I CA 1.237 62.406 61.300 -0.218 0.000 1.357 45 I CB -0.370 37.406 38.000 -0.372 0.000 1.051 45 I HN 0.194 nan 8.210 nan 0.000 0.409 46 D N 0.391 120.806 120.400 0.025 0.000 2.097 46 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 46 D C 2.189 178.514 176.300 0.042 0.000 0.989 46 D CA 1.190 55.220 54.000 0.051 0.000 0.827 46 D CB -0.287 40.542 40.800 0.048 0.000 0.966 46 D HN 0.215 nan 8.370 nan 0.000 0.456 47 R N 0.344 120.847 120.500 0.005 0.000 2.081 47 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 47 R C 2.341 178.694 176.300 0.089 0.000 1.131 47 R CA 0.878 56.975 56.100 -0.006 0.000 0.960 47 R CB -0.211 30.028 30.300 -0.102 0.000 0.856 47 R HN 0.162 nan 8.270 nan 0.000 0.436 48 L N 0.526 121.775 121.223 0.044 0.000 2.418 48 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 48 L C 2.389 179.370 176.870 0.185 0.000 1.125 48 L CA 0.828 55.679 54.840 0.019 0.000 0.835 48 L CB -0.164 41.694 42.059 -0.334 0.000 0.953 48 L HN 0.337 nan 8.230 nan 0.000 0.454 49 S N -0.595 115.208 115.700 0.171 0.000 2.402 49 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 49 S C 2.159 176.857 174.600 0.164 0.000 1.021 49 S CA 1.111 59.421 58.200 0.184 0.000 0.974 49 S CB -0.559 62.725 63.200 0.141 0.000 0.800 49 S HN 0.522 nan 8.310 nan 0.000 0.484 50 S N 2.025 117.817 115.700 0.154 0.000 2.469 50 S HA 0.091 4.561 4.470 -0.000 0.000 0.238 50 S C 1.595 176.273 174.600 0.131 0.000 0.998 50 S CA 0.814 59.098 58.200 0.140 0.000 0.957 50 S CB -0.864 62.430 63.200 0.157 0.000 0.764 50 S HN 0.586 nan 8.310 nan 0.000 0.514 51 L N 0.367 121.679 121.223 0.149 0.000 2.591 51 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 51 L C 1.422 178.360 176.870 0.113 0.000 1.133 51 L CA 0.338 55.241 54.840 0.105 0.000 0.880 51 L CB -1.215 40.916 42.059 0.120 0.000 1.033 51 L HN 0.486 nan 8.230 nan 0.000 0.450 52 K N 0.380 120.859 120.400 0.132 0.000 3.689 52 K HA -0.167 4.153 4.320 -0.000 0.000 0.276 52 K C -2.224 174.428 176.600 0.087 0.000 0.932 52 K CA 0.790 57.141 56.287 0.107 0.000 0.758 52 K CB -3.023 29.523 32.500 0.076 0.000 1.500 52 K HN 0.375 nan 8.250 nan 0.000 0.448 53 P HA 0.308 nan 4.420 nan 0.000 0.272 53 P C 1.198 178.512 177.300 0.022 0.000 1.223 53 P CA 0.439 63.513 63.100 -0.042 0.000 0.784 53 P CB 1.117 32.712 31.700 -0.174 0.000 0.923 54 K N 2.064 122.474 120.400 0.017 0.000 2.152 54 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 54 K C 0.960 177.773 176.600 0.355 0.000 1.048 54 K CA 1.921 58.316 56.287 0.180 0.000 0.933 54 K CB -0.932 31.720 32.500 0.253 0.000 0.721 54 K HN 0.769 nan 8.250 nan 0.000 0.447 55 F N -4.140 115.852 119.950 0.070 0.000 2.900 55 F HA 0.491 5.018 4.527 -0.000 0.000 0.321 55 F C -1.145 174.733 175.800 0.130 0.000 1.160 55 F CA -1.541 56.533 58.000 0.123 0.000 0.890 55 F CB 0.896 40.009 39.000 0.187 0.000 1.334 55 F HN 0.171 nan 8.300 nan 0.000 0.459 56 V N -0.077 119.995 119.914 0.262 0.000 2.841 56 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 56 V C -0.683 175.632 176.094 0.369 0.000 1.090 56 V CA -0.271 62.163 62.300 0.225 0.000 0.930 56 V CB 0.935 33.022 31.823 0.441 0.000 1.014 56 V HN 1.527 nan 8.190 nan 0.000 0.425 57 S N 2.264 118.173 115.700 0.349 0.000 2.566 57 S HA 0.914 5.384 4.470 -0.000 0.000 0.298 57 S C -0.831 173.974 174.600 0.342 0.000 1.083 57 S CA -0.793 57.649 58.200 0.403 0.000 0.978 57 S CB 1.905 65.454 63.200 0.583 0.000 1.073 57 S HN 1.227 nan 8.310 nan 0.000 0.491 58 V N 1.911 121.986 119.914 0.269 0.000 2.487 58 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 58 V C 0.637 176.709 176.094 -0.037 0.000 1.028 58 V CA -0.558 61.835 62.300 0.155 0.000 0.860 58 V CB 1.726 33.642 31.823 0.157 0.000 0.991 58 V HN 1.093 nan 8.190 nan 0.000 0.427 59 T N 3.664 118.115 114.554 -0.172 0.000 2.748 59 T HA 0.285 4.635 4.350 -0.000 0.000 0.304 59 T C -1.126 173.630 174.700 0.093 0.000 1.041 59 T CA 0.471 62.386 62.100 -0.309 0.000 1.033 59 T CB 0.175 68.962 68.868 -0.134 0.000 0.995 59 T HN 0.641 nan 8.240 nan 0.000 0.536 60 Y N 0.050 120.361 120.300 0.019 0.000 2.401 60 Y HA 0.568 5.118 4.550 -0.000 0.000 0.330 60 Y C -0.395 175.555 175.900 0.084 0.000 1.071 60 Y CA -0.981 57.181 58.100 0.102 0.000 1.049 60 Y CB 1.017 39.577 38.460 0.167 0.000 1.239 60 Y HN 0.705 nan 8.280 nan 0.000 0.437 61 G N 2.849 111.328 108.800 -0.535 0.000 2.448 61 G HA2 0.559 4.519 3.960 -0.000 0.000 0.324 61 G HA3 0.559 4.519 3.960 -0.000 0.000 0.324 61 G C -0.803 173.693 174.900 -0.672 0.000 1.203 61 G CA -0.735 44.044 45.100 -0.535 0.000 0.954 61 G HN 1.148 nan 8.290 nan 0.000 0.480 62 A N 0.343 122.891 122.820 -0.454 0.000 3.152 62 A HA 0.465 4.784 4.320 -0.000 0.000 0.280 62 A C 0.883 178.412 177.584 -0.092 0.000 2.009 62 A CA 0.725 52.621 52.037 -0.235 0.000 1.494 62 A CB -1.647 17.281 19.000 -0.120 0.000 0.941 62 A HN 1.798 nan 8.150 nan 0.000 0.601 63 N N -0.208 118.474 118.700 -0.030 0.000 2.616 63 N HA 0.595 5.335 4.740 -0.000 0.000 0.281 63 N C 0.840 176.414 175.510 0.108 0.000 1.145 63 N CA 0.402 53.471 53.050 0.033 0.000 0.919 63 N CB 0.438 38.932 38.487 0.012 0.000 1.509 63 N HN 0.894 nan 8.380 nan 0.000 0.537 64 S N 0.197 115.951 115.700 0.091 0.000 2.378 64 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 64 S C 2.411 177.053 174.600 0.070 0.000 1.052 64 S CA 2.996 61.246 58.200 0.084 0.000 1.084 64 S CB -0.800 62.428 63.200 0.046 0.000 0.950 64 S HN 1.652 nan 8.310 nan 0.000 0.440 65 G N 0.236 109.071 108.800 0.058 0.000 2.418 65 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 65 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 65 G C 1.457 176.408 174.900 0.084 0.000 1.158 65 G CA 1.349 46.481 45.100 0.053 0.000 0.771 65 G HN 0.610 nan 8.290 nan 0.000 0.545 66 E N 0.378 120.645 120.200 0.111 0.000 2.150 66 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 66 E C 2.898 179.647 176.600 0.248 0.000 0.985 66 E CA 1.604 58.096 56.400 0.154 0.000 0.814 66 E CB -0.252 29.521 29.700 0.121 0.000 0.752 66 E HN 0.363 nan 8.360 nan 0.000 0.466 67 R N 0.683 121.358 120.500 0.291 0.000 2.120 67 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 67 R C 1.987 178.351 176.300 0.107 0.000 1.123 67 R CA 2.025 58.322 56.100 0.328 0.000 0.975 67 R CB -1.542 28.921 30.300 0.272 0.000 0.866 67 R HN 0.445 nan 8.270 nan 0.000 0.446 68 D N -0.959 119.447 120.400 0.010 0.000 2.149 68 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 68 D C 2.547 178.902 176.300 0.092 0.000 0.972 68 D CA 1.846 55.797 54.000 -0.081 0.000 0.835 68 D CB 0.008 40.777 40.800 -0.051 0.000 0.966 68 D HN 0.469 nan 8.370 nan 0.000 0.476 69 R N -0.040 120.544 120.500 0.141 0.000 2.081 69 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 69 R C 2.398 178.834 176.300 0.227 0.000 1.131 69 R CA 2.061 58.264 56.100 0.173 0.000 0.960 69 R CB -1.965 28.428 30.300 0.156 0.000 0.856 69 R HN 0.258 nan 8.270 nan 0.000 0.436 70 T N 0.058 114.784 114.554 0.286 0.000 2.684 70 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 70 T C 1.821 176.722 174.700 0.334 0.000 1.036 70 T CA 1.706 63.992 62.100 0.310 0.000 1.148 70 T CB -0.417 68.675 68.868 0.374 0.000 0.863 70 T HN 0.744 nan 8.240 nan 0.000 0.436 71 H N 1.567 120.752 119.070 0.190 0.000 2.267 71 H HA -0.057 4.498 4.556 -0.000 0.000 0.297 71 H C 2.740 178.180 175.328 0.186 0.000 1.080 71 H CA 1.841 58.014 56.048 0.208 0.000 1.278 71 H CB -0.816 29.003 29.762 0.095 0.000 1.365 71 H HN 0.418 nan 8.280 nan 0.000 0.489 72 S N 0.309 116.186 115.700 0.296 0.000 2.374 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 72 S C 2.285 177.034 174.600 0.248 0.000 1.037 72 S CA 1.650 59.984 58.200 0.223 0.000 1.024 72 S CB -0.744 62.563 63.200 0.179 0.000 0.861 72 S HN 0.345 nan 8.310 nan 0.000 0.456 73 I N 1.291 122.016 120.570 0.259 0.000 2.202 73 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 73 I C 2.381 178.643 176.117 0.242 0.000 1.091 73 I CA 1.014 62.479 61.300 0.275 0.000 1.368 73 I CB -0.395 37.677 38.000 0.120 0.000 1.058 73 I HN 0.254 nan 8.210 nan 0.000 0.410 74 I N 1.502 122.189 120.570 0.196 0.000 2.208 74 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 74 I C 3.079 179.301 176.117 0.175 0.000 1.097 74 I CA 2.052 63.450 61.300 0.163 0.000 1.363 74 I CB -1.478 36.596 38.000 0.124 0.000 1.051 74 I HN 0.246 nan 8.210 nan 0.000 0.413 75 K N 1.013 121.526 120.400 0.188 0.000 2.026 75 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 75 K C 2.329 179.016 176.600 0.145 0.000 1.048 75 K CA 1.532 57.912 56.287 0.156 0.000 0.929 75 K CB -1.798 30.791 32.500 0.149 0.000 0.713 75 K HN 0.488 nan 8.250 nan 0.000 0.439 76 G N 0.844 109.755 108.800 0.185 0.000 2.440 76 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 76 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 76 G C 1.822 176.845 174.900 0.206 0.000 1.154 76 G CA 1.099 46.285 45.100 0.144 0.000 0.767 76 G HN 0.514 nan 8.290 nan 0.000 0.552 77 I N 1.387 122.151 120.570 0.323 0.000 2.076 77 I HA -0.144 4.026 4.170 -0.000 0.000 0.237 77 I C 3.431 179.650 176.117 0.170 0.000 1.059 77 I CA 1.982 63.444 61.300 0.270 0.000 1.317 77 I CB -0.388 37.724 38.000 0.188 0.000 1.037 77 I HN 0.307 nan 8.210 nan 0.000 0.398 78 K N 0.003 120.488 120.400 0.142 0.000 2.218 78 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 78 K C 1.527 178.176 176.600 0.082 0.000 1.046 78 K CA 2.250 58.601 56.287 0.107 0.000 0.933 78 K CB -0.940 31.616 32.500 0.094 0.000 0.728 78 K HN 0.409 nan 8.250 nan 0.000 0.454 79 D N -0.643 119.803 120.400 0.077 0.000 2.333 79 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 79 D C 1.907 178.223 176.300 0.028 0.000 0.984 79 D CA 1.106 55.133 54.000 0.044 0.000 0.873 79 D CB 0.265 41.083 40.800 0.029 0.000 0.935 79 D HN 0.773 nan 8.370 nan 0.000 0.521 80 R N -0.344 120.181 120.500 0.041 0.000 2.373 80 R HA 0.133 4.473 4.340 -0.000 0.000 0.221 80 R C 1.212 177.544 176.300 0.054 0.000 0.893 80 R CA 0.699 56.814 56.100 0.024 0.000 1.049 80 R CB 0.005 30.295 30.300 -0.016 0.000 1.119 80 R HN 0.086 nan 8.270 nan 0.000 0.535 81 T N -4.694 109.909 114.554 0.082 0.000 2.989 81 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 81 T C 1.501 176.251 174.700 0.083 0.000 0.981 81 T CA 0.488 62.642 62.100 0.090 0.000 0.980 81 T CB 0.791 69.731 68.868 0.120 0.000 1.133 81 T HN 0.322 nan 8.240 nan 0.000 0.489 82 G N 1.821 110.670 108.800 0.082 0.000 2.179 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 82 G C -0.004 174.949 174.900 0.087 0.000 0.977 82 G CA 0.280 45.423 45.100 0.072 0.000 0.641 82 G HN 0.668 nan 8.290 nan 0.000 0.533 83 L N 0.568 121.858 121.223 0.113 0.000 2.464 83 L HA 0.403 4.742 4.340 -0.000 0.000 0.264 83 L C 1.076 178.034 176.870 0.147 0.000 1.199 83 L CA -0.465 54.458 54.840 0.138 0.000 0.818 83 L CB 0.656 42.817 42.059 0.170 0.000 1.102 83 L HN 0.332 nan 8.230 nan 0.000 0.473 84 E N 1.506 121.809 120.200 0.171 0.000 2.299 84 E HA 0.324 4.673 4.350 -0.000 0.000 0.272 84 E C -0.860 175.877 176.600 0.230 0.000 1.043 84 E CA -0.520 55.989 56.400 0.181 0.000 0.895 84 E CB 0.911 30.734 29.700 0.205 0.000 1.011 84 E HN 0.605 nan 8.360 nan 0.000 0.432 85 A N 3.912 126.831 122.820 0.164 0.000 2.271 85 A HA 0.635 4.955 4.320 -0.000 0.000 0.317 85 A C -0.594 177.025 177.584 0.057 0.000 1.245 85 A CA -0.354 51.777 52.037 0.157 0.000 0.857 85 A CB 1.348 20.429 19.000 0.134 0.000 1.175 85 A HN 0.647 nan 8.150 nan 0.000 0.512 86 A N 5.343 128.185 122.820 0.038 0.000 2.256 86 A HA 0.757 5.076 4.320 -0.000 0.000 0.317 86 A C -2.667 174.865 177.584 -0.087 0.000 1.318 86 A CA -1.677 50.228 52.037 -0.219 0.000 0.894 86 A CB 0.429 18.990 19.000 -0.731 0.000 1.165 86 A HN 0.594 nan 8.150 nan 0.000 0.525 87 P HA 0.197 nan 4.420 nan 0.000 0.282 87 P C -0.728 176.577 177.300 0.009 0.000 1.249 87 P CA -0.042 63.001 63.100 -0.095 0.000 0.806 87 P CB 0.734 32.173 31.700 -0.435 0.000 0.984 88 H N 1.253 120.327 119.070 0.008 0.000 2.511 88 H HA 0.464 5.020 4.556 -0.000 0.000 0.346 88 H C -0.286 175.097 175.328 0.093 0.000 1.128 88 H CA -0.643 55.451 56.048 0.076 0.000 1.342 88 H CB 1.470 31.343 29.762 0.185 0.000 1.470 88 H HN 0.333 nan 8.280 nan 0.000 0.546 89 L N 2.295 123.622 121.223 0.174 0.000 2.464 89 L HA 0.261 4.601 4.340 -0.000 0.000 0.266 89 L C -0.493 176.506 176.870 0.214 0.000 0.965 89 L CA -0.597 54.320 54.840 0.129 0.000 0.833 89 L CB 2.199 44.261 42.059 0.006 0.000 1.296 89 L HN 0.704 nan 8.230 nan 0.000 0.405 90 T N -0.888 113.872 114.554 0.344 0.000 2.855 90 T HA 0.141 4.491 4.350 -0.000 0.000 0.281 90 T C 0.870 175.677 174.700 0.179 0.000 1.007 90 T CA -0.593 61.663 62.100 0.261 0.000 1.009 90 T CB 1.560 70.590 68.868 0.270 0.000 0.983 90 T HN 0.770 nan 8.240 nan 0.000 0.455 91 C N 2.981 122.345 119.300 0.107 0.000 2.432 91 C HA 0.154 4.614 4.460 -0.000 0.000 0.282 91 C C 1.483 176.503 174.990 0.051 0.000 1.388 91 C CA -0.331 58.724 59.018 0.063 0.000 1.777 91 C CB -1.266 26.496 27.740 0.036 0.000 1.882 91 C HN 0.818 nan 8.230 nan 0.000 0.520 92 I N 2.316 122.923 120.570 0.062 0.000 2.648 92 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 92 I C 0.666 176.823 176.117 0.067 0.000 1.153 92 I CA 0.958 62.282 61.300 0.039 0.000 1.426 92 I CB -0.393 37.621 38.000 0.024 0.000 1.381 92 I HN 0.736 nan 8.210 nan 0.000 0.571 93 D N 4.051 124.473 120.400 0.038 0.000 2.705 93 D HA -0.107 4.533 4.640 -0.000 0.000 0.240 93 D C -0.470 175.867 176.300 0.063 0.000 1.137 93 D CA 1.268 55.294 54.000 0.045 0.000 0.677 93 D CB -1.085 39.744 40.800 0.049 0.000 1.049 93 D HN 1.405 nan 8.370 nan 0.000 0.427 94 A N 0.048 122.896 122.820 0.047 0.000 2.565 94 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 94 A C 0.239 177.839 177.584 0.027 0.000 1.062 94 A CA -0.096 51.968 52.037 0.045 0.000 0.723 94 A CB 1.052 20.090 19.000 0.064 0.000 1.282 94 A HN 0.642 nan 8.150 nan 0.000 0.400 95 T N 2.033 116.599 114.554 0.020 0.000 2.910 95 T HA 0.594 4.944 4.350 -0.000 0.000 0.293 95 T C -1.102 173.607 174.700 0.015 0.000 1.015 95 T CA -1.621 60.487 62.100 0.013 0.000 1.094 95 T CB -0.079 68.795 68.868 0.010 0.000 0.968 95 T HN 0.262 nan 8.240 nan 0.000 0.521 96 P HA -0.086 nan 4.420 nan 0.000 0.216 96 P C 1.546 178.854 177.300 0.014 0.000 1.154 96 P CA 1.852 64.960 63.100 0.013 0.000 0.865 96 P CB -0.013 31.693 31.700 0.010 0.000 0.789 97 D N -0.358 120.049 120.400 0.012 0.000 2.144 97 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 97 D C 1.817 178.126 176.300 0.014 0.000 0.978 97 D CA 1.220 55.227 54.000 0.012 0.000 0.833 97 D CB -0.927 39.878 40.800 0.009 0.000 0.961 97 D HN 0.346 nan 8.370 nan 0.000 0.470 98 E N -0.151 120.057 120.200 0.014 0.000 2.028 98 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 98 E C 2.496 179.106 176.600 0.017 0.000 0.988 98 E CA 0.679 57.087 56.400 0.013 0.000 0.799 98 E CB -0.169 29.540 29.700 0.014 0.000 0.755 98 E HN 0.517 nan 8.360 nan 0.000 0.447 99 L N 0.704 121.940 121.223 0.021 0.000 2.043 99 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 99 L C 2.647 179.536 176.870 0.031 0.000 1.075 99 L CA 1.355 56.210 54.840 0.024 0.000 0.752 99 L CB -0.481 41.591 42.059 0.023 0.000 0.891 99 L HN 0.069 nan 8.230 nan 0.000 0.432 100 R N -0.667 119.852 120.500 0.032 0.000 2.096 100 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 100 R C 2.269 178.601 176.300 0.053 0.000 1.127 100 R CA 1.847 57.973 56.100 0.044 0.000 0.968 100 R CB -0.576 29.742 30.300 0.030 0.000 0.861 100 R HN 0.386 nan 8.270 nan 0.000 0.440 101 T N 1.101 115.676 114.554 0.036 0.000 2.857 101 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 101 T C 1.897 176.614 174.700 0.028 0.000 1.048 101 T CA 0.802 62.921 62.100 0.032 0.000 1.139 101 T CB -0.037 68.841 68.868 0.017 0.000 0.874 101 T HN 0.138 nan 8.240 nan 0.000 0.455 102 I N 1.430 122.007 120.570 0.013 0.000 2.179 102 I HA -0.191 3.978 4.170 -0.000 0.000 0.242 102 I C 2.961 179.084 176.117 0.010 0.000 1.088 102 I CA 1.124 62.397 61.300 -0.044 0.000 1.357 102 I CB -0.507 37.479 38.000 -0.024 0.000 1.051 102 I HN 0.208 nan 8.210 nan 0.000 0.409 103 A N 1.086 123.983 122.820 0.127 0.000 1.865 103 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 103 A C 2.684 180.520 177.584 0.419 0.000 1.191 103 A CA 2.696 54.899 52.037 0.276 0.000 0.623 103 A CB -1.124 18.001 19.000 0.209 0.000 0.826 103 A HN 0.411 nan 8.150 nan 0.000 0.444 104 R N -1.058 119.593 120.500 0.252 0.000 2.120 104 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 104 R C 2.055 178.493 176.300 0.231 0.000 1.123 104 R CA 2.515 58.747 56.100 0.221 0.000 0.975 104 R CB -2.298 28.067 30.300 0.108 0.000 0.866 104 R HN 0.844 nan 8.270 nan 0.000 0.446 105 D N -1.076 119.409 120.400 0.141 0.000 2.144 105 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 105 D C 1.940 178.321 176.300 0.134 0.000 0.978 105 D CA 1.157 55.204 54.000 0.077 0.000 0.833 105 D CB -0.337 40.441 40.800 -0.036 0.000 0.961 105 D HN 0.613 nan 8.370 nan 0.000 0.470 106 Y N -0.912 119.503 120.300 0.192 0.000 2.133 106 Y HA -0.046 4.504 4.550 -0.000 0.000 0.287 106 Y C 2.490 178.557 175.900 0.277 0.000 1.134 106 Y CA 0.693 58.904 58.100 0.185 0.000 1.133 106 Y CB -0.814 37.743 38.460 0.162 0.000 0.987 106 Y HN 0.463 nan 8.280 nan 0.000 0.502 107 W N 1.552 123.095 121.300 0.406 0.000 2.342 107 W HA -0.318 4.342 4.660 -0.000 0.000 0.297 107 W C 2.114 178.696 176.519 0.105 0.000 1.213 107 W CA 2.295 59.759 57.345 0.197 0.000 1.251 107 W CB -0.889 28.594 29.460 0.039 0.000 1.136 107 W HN 0.252 nan 8.180 nan 0.000 0.526 108 N N 0.601 119.510 118.700 0.347 0.000 2.244 108 N HA -0.251 4.489 4.740 -0.000 0.000 0.183 108 N C 1.368 176.944 175.510 0.110 0.000 1.016 108 N CA 1.993 55.167 53.050 0.207 0.000 0.866 108 N CB -1.846 36.748 38.487 0.178 0.000 0.980 108 N HN 0.414 nan 8.380 nan 0.000 0.430 109 N N -0.264 118.512 118.700 0.128 0.000 2.362 109 N HA 0.438 5.178 4.740 -0.000 0.000 0.204 109 N C 1.713 177.254 175.510 0.052 0.000 1.166 109 N CA 0.798 53.906 53.050 0.097 0.000 0.831 109 N CB -0.819 37.751 38.487 0.138 0.000 1.008 109 N HN 1.327 nan 8.380 nan 0.000 0.472 110 G N -0.164 108.620 108.800 -0.027 0.000 2.184 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 110 G C 0.207 175.040 174.900 -0.111 0.000 0.975 110 G CA 0.382 45.414 45.100 -0.115 0.000 0.642 110 G HN 0.669 nan 8.290 nan 0.000 0.536 111 I N 1.333 121.901 120.570 -0.003 0.000 2.260 111 I HA 0.445 4.615 4.170 -0.000 0.000 0.297 111 I C 1.695 177.861 176.117 0.081 0.000 1.143 111 I CA 0.407 61.727 61.300 0.033 0.000 1.271 111 I CB 0.473 38.516 38.000 0.072 0.000 1.461 111 I HN 0.225 nan 8.210 nan 0.000 0.530 112 R N 3.533 124.003 120.500 -0.050 0.000 2.359 112 R HA 0.083 4.422 4.340 -0.000 0.000 0.231 112 R C 0.173 176.672 176.300 0.333 0.000 0.913 112 R CA 0.320 56.399 56.100 -0.035 0.000 1.075 112 R CB -0.532 29.429 30.300 -0.566 0.000 1.087 112 R HN 0.602 nan 8.270 nan 0.000 0.515 113 H N -0.249 118.882 119.070 0.101 0.000 2.609 113 H HA 0.707 5.262 4.556 -0.000 0.000 0.344 113 H C -1.330 173.941 175.328 -0.096 0.000 1.040 113 H CA -1.682 54.369 56.048 0.005 0.000 1.216 113 H CB 0.954 30.638 29.762 -0.130 0.000 1.529 113 H HN 0.255 nan 8.280 nan 0.000 0.519 114 I N 5.007 125.622 120.570 0.075 0.000 2.686 114 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 114 I C -1.395 174.601 176.117 -0.202 0.000 1.114 114 I CA -0.980 60.173 61.300 -0.245 0.000 1.038 114 I CB 2.085 39.864 38.000 -0.368 0.000 1.238 114 I HN 0.339 nan 8.210 nan 0.000 0.420 115 V N 7.048 126.789 119.914 -0.288 0.000 2.334 115 V HA 0.468 4.588 4.120 -0.000 0.000 0.267 115 V C 0.637 176.610 176.094 -0.202 0.000 1.040 115 V CA -0.462 61.659 62.300 -0.298 0.000 0.866 115 V CB 0.723 32.166 31.823 -0.632 0.000 1.019 115 V HN 0.744 nan 8.190 nan 0.000 0.468 116 A N 7.223 129.974 122.820 -0.116 0.000 2.302 116 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 116 A C -0.541 177.038 177.584 -0.008 0.000 1.235 116 A CA -0.156 51.850 52.037 -0.052 0.000 0.876 116 A CB 0.109 19.084 19.000 -0.042 0.000 1.133 116 A HN 0.783 nan 8.150 nan 0.000 0.533 117 L N 1.560 122.806 121.223 0.040 0.000 2.327 117 L HA 0.571 4.910 4.340 -0.000 0.000 0.258 117 L C 1.528 178.455 176.870 0.095 0.000 1.024 117 L CA -0.892 53.995 54.840 0.080 0.000 0.825 117 L CB 1.408 43.537 42.059 0.116 0.000 1.386 117 L HN 0.811 nan 8.230 nan 0.000 0.417 118 R N 1.012 121.570 120.500 0.096 0.000 2.057 118 R HA 0.277 4.616 4.340 -0.000 0.000 0.224 118 R C 0.200 176.547 176.300 0.078 0.000 1.136 118 R CA 1.108 57.257 56.100 0.082 0.000 0.968 118 R CB 0.309 30.663 30.300 0.089 0.000 0.863 118 R HN 0.947 nan 8.270 nan 0.000 0.433 119 G N 1.171 110.023 108.800 0.087 0.000 2.525 119 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 119 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 119 G C -1.570 173.362 174.900 0.053 0.000 1.285 119 G CA -0.545 44.596 45.100 0.069 0.000 0.849 119 G HN 0.273 nan 8.290 nan 0.000 0.653 120 D N 0.980 121.398 120.400 0.031 0.000 2.383 120 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 120 D C 1.129 177.432 176.300 0.004 0.000 1.166 120 D CA 0.242 54.256 54.000 0.023 0.000 0.879 120 D CB 1.219 42.014 40.800 -0.008 0.000 1.164 120 D HN 0.357 nan 8.370 nan 0.000 0.462 121 L N 3.664 124.895 121.223 0.013 0.000 2.461 121 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 121 L C -1.808 175.055 176.870 -0.011 0.000 1.197 121 L CA -1.503 53.336 54.840 -0.002 0.000 0.836 121 L CB -0.168 41.894 42.059 0.004 0.000 1.105 121 L HN 0.112 nan 8.230 nan 0.000 0.477 122 P HA 0.300 nan 4.420 nan 0.000 0.281 122 P C -2.107 175.184 177.300 -0.014 0.000 1.252 122 P CA -0.839 62.251 63.100 -0.017 0.000 0.778 122 P CB 0.045 31.736 31.700 -0.016 0.000 0.895 132 A N 0.317 123.268 122.820 0.219 0.000 1.865 132 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 132 A C 2.049 179.681 177.584 0.079 0.000 1.191 132 A CA 2.917 55.020 52.037 0.110 0.000 0.623 132 A CB -1.288 17.762 19.000 0.084 0.000 0.826 132 A HN 0.935 nan 8.150 nan 0.000 0.444 133 S N 0.812 116.557 115.700 0.074 0.000 2.380 133 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 133 S C 1.412 176.041 174.600 0.048 0.000 1.043 133 S CA 1.628 59.854 58.200 0.044 0.000 1.038 133 S CB -0.746 62.468 63.200 0.023 0.000 0.872 133 S HN 0.639 nan 8.310 nan 0.000 0.456 134 D N 1.383 121.826 120.400 0.071 0.000 2.144 134 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 134 D C 1.910 178.233 176.300 0.038 0.000 0.978 134 D CA 0.780 54.812 54.000 0.054 0.000 0.833 134 D CB -0.386 40.452 40.800 0.064 0.000 0.961 134 D HN 0.350 nan 8.370 nan 0.000 0.470 135 L N 1.064 122.311 121.223 0.040 0.000 2.141 135 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 135 L C 2.141 179.017 176.870 0.011 0.000 1.094 135 L CA 1.114 55.968 54.840 0.024 0.000 0.763 135 L CB -0.355 41.721 42.059 0.027 0.000 0.908 135 L HN -0.175 nan 8.230 nan 0.000 0.437 136 V N -0.773 119.151 119.914 0.017 0.000 2.261 136 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 136 V C 2.446 178.552 176.094 0.022 0.000 1.047 136 V CA 2.278 64.586 62.300 0.013 0.000 1.015 136 V CB -1.389 30.443 31.823 0.015 0.000 0.642 136 V HN 0.506 nan 8.190 nan 0.000 0.446 137 T N 1.150 115.718 114.554 0.022 0.000 2.720 137 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 137 T C 1.985 176.700 174.700 0.024 0.000 1.037 137 T CA 1.582 63.695 62.100 0.022 0.000 1.144 137 T CB -0.404 68.475 68.868 0.018 0.000 0.864 137 T HN 0.223 nan 8.240 nan 0.000 0.444 138 L N 1.281 122.518 121.223 0.023 0.000 1.990 138 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 138 L C 2.227 179.118 176.870 0.036 0.000 1.072 138 L CA 1.924 56.778 54.840 0.023 0.000 0.755 138 L CB -1.274 40.796 42.059 0.018 0.000 0.889 138 L HN 0.341 nan 8.230 nan 0.000 0.432 139 L N -0.371 120.872 121.223 0.034 0.000 2.083 139 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 139 L C 2.660 179.646 176.870 0.193 0.000 1.083 139 L CA 0.907 55.790 54.840 0.072 0.000 0.752 139 L CB -0.621 41.403 42.059 -0.059 0.000 0.899 139 L HN 0.202 nan 8.230 nan 0.000 0.433 140 K N 0.429 120.896 120.400 0.113 0.000 2.148 140 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 140 K C 1.897 178.510 176.600 0.022 0.000 1.050 140 K CA 1.113 57.451 56.287 0.085 0.000 0.942 140 K CB -0.177 32.352 32.500 0.048 0.000 0.724 140 K HN 0.450 nan 8.250 nan 0.000 0.446 141 E N 0.478 120.688 120.200 0.017 0.000 2.077 141 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 141 E C 2.057 178.629 176.600 -0.048 0.000 0.989 141 E CA 1.086 57.477 56.400 -0.015 0.000 0.800 141 E CB -0.055 29.642 29.700 -0.004 0.000 0.746 141 E HN -0.044 nan 8.360 nan 0.000 0.452 142 V N 0.821 120.725 119.914 -0.016 0.000 2.261 142 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 142 V C 0.930 176.855 176.094 -0.282 0.000 1.047 142 V CA 1.437 63.699 62.300 -0.063 0.000 1.015 142 V CB -0.466 31.410 31.823 0.088 0.000 0.642 142 V HN 0.341 nan 8.190 nan 0.000 0.446 143 A N -1.011 121.598 122.820 -0.351 0.000 2.586 143 A HA 0.525 4.845 4.320 -0.000 0.000 0.290 143 A C -1.409 175.850 177.584 -0.542 0.000 1.086 143 A CA -0.375 51.148 52.037 -0.857 0.000 0.665 143 A CB 0.906 18.590 19.000 -2.193 0.000 1.279 143 A HN 0.107 nan 8.150 nan 0.000 0.423 144 D N 0.840 120.935 120.400 -0.508 0.000 2.600 144 D HA 0.419 5.058 4.640 -0.000 0.000 0.226 144 D C -0.741 175.615 176.300 0.093 0.000 1.119 144 D CA 0.501 54.438 54.000 -0.104 0.000 1.051 144 D CB -0.899 39.893 40.800 -0.013 0.000 1.106 144 D HN 0.234 nan 8.370 nan 0.000 0.491 145 F N 0.885 120.925 119.950 0.151 0.000 2.410 145 F HA 0.193 4.720 4.527 -0.000 0.000 0.334 145 F C 1.153 177.020 175.800 0.111 0.000 1.134 145 F CA -0.420 57.737 58.000 0.262 0.000 1.227 145 F CB 0.748 39.858 39.000 0.183 0.000 1.194 145 F HN 0.040 nan 8.300 nan 0.000 0.571 146 D N 2.169 122.769 120.400 0.333 0.000 2.396 146 D HA 0.321 4.961 4.640 -0.000 0.000 0.225 146 D C -0.756 175.582 176.300 0.064 0.000 1.121 146 D CA 0.103 54.118 54.000 0.025 0.000 0.853 146 D CB 0.559 41.217 40.800 -0.237 0.000 1.043 146 D HN 0.056 nan 8.370 nan 0.000 0.500 147 I N 1.744 122.334 120.570 0.034 0.000 2.412 147 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 147 I C 0.498 176.614 176.117 -0.000 0.000 0.987 147 I CA -0.789 60.533 61.300 0.038 0.000 1.180 147 I CB 1.507 39.521 38.000 0.023 0.000 1.340 147 I HN 0.346 nan 8.210 nan 0.000 0.455 148 S N 3.111 118.822 115.700 0.018 0.000 2.500 148 S HA 0.833 5.302 4.470 -0.000 0.000 0.301 148 S C -0.334 174.233 174.600 -0.053 0.000 1.092 148 S CA -0.679 57.509 58.200 -0.019 0.000 1.030 148 S CB 1.810 65.009 63.200 -0.001 0.000 1.031 148 S HN 0.871 nan 8.310 nan 0.000 0.483 149 V N -0.457 119.431 119.914 -0.044 0.000 3.074 149 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 149 V C -0.178 175.891 176.094 -0.041 0.000 1.117 149 V CA -1.457 60.824 62.300 -0.032 0.000 1.014 149 V CB 1.284 33.105 31.823 -0.003 0.000 1.057 149 V HN 0.956 nan 8.190 nan 0.000 0.438 150 A N 1.290 124.094 122.820 -0.027 0.000 2.328 150 A HA 0.901 5.221 4.320 -0.000 0.000 0.284 150 A C 0.275 177.744 177.584 -0.191 0.000 1.160 150 A CA 0.120 52.084 52.037 -0.122 0.000 0.818 150 A CB 0.311 19.267 19.000 -0.074 0.000 1.087 150 A HN 2.176 nan 8.150 nan 0.000 0.504 151 A N 1.828 124.445 122.820 -0.339 0.000 2.355 151 A HA 0.749 5.068 4.320 -0.000 0.000 0.324 151 A C -1.394 175.788 177.584 -0.670 0.000 1.117 151 A CA -0.436 51.470 52.037 -0.218 0.000 0.785 151 A CB 0.734 19.784 19.000 0.084 0.000 1.254 151 A HN 0.790 nan 8.150 nan 0.000 0.453 152 Y N 1.811 121.959 120.300 -0.253 0.000 2.526 152 Y HA 0.362 4.911 4.550 -0.000 0.000 0.328 152 Y C -2.060 173.282 175.900 -0.930 0.000 0.995 152 Y CA -1.856 56.004 58.100 -0.400 0.000 1.304 152 Y CB 1.717 40.085 38.460 -0.153 0.000 1.096 152 Y HN 0.536 nan 8.280 nan 0.000 0.499 153 P HA -0.122 nan 4.420 nan 0.000 0.220 153 P C 0.309 177.339 177.300 -0.450 0.000 1.148 153 P CA 1.493 63.904 63.100 -1.149 0.000 0.803 153 P CB 0.429 31.778 31.700 -0.586 0.000 0.782 154 E N -0.870 119.180 120.200 -0.250 0.000 2.496 154 E HA 0.243 4.592 4.350 -0.000 0.000 0.200 154 E C -0.733 175.829 176.600 -0.062 0.000 1.016 154 E CA -0.308 56.032 56.400 -0.101 0.000 0.962 154 E CB 0.401 30.066 29.700 -0.059 0.000 1.071 154 E HN -0.193 nan 8.360 nan 0.000 0.457 155 V N 1.878 121.758 119.914 -0.057 0.000 3.532 155 V HA -0.251 3.869 4.120 -0.000 0.000 0.505 155 V C 0.115 176.172 176.094 -0.061 0.000 0.682 155 V CA 0.391 62.684 62.300 -0.012 0.000 2.056 155 V CB -0.801 31.015 31.823 -0.012 0.000 2.484 155 V HN 0.625 nan 8.190 nan 0.000 0.509 156 H N 8.541 127.446 119.070 -0.274 0.000 2.964 156 H HA 0.080 4.636 4.556 -0.000 0.000 0.328 156 H C -1.054 174.113 175.328 -0.269 0.000 1.030 156 H CA -0.618 55.101 56.048 -0.549 0.000 1.445 156 H CB 1.737 31.005 29.762 -0.823 0.000 1.449 156 H HN 0.543 nan 8.280 nan 0.000 0.581 157 P HA -0.160 nan 4.420 nan 0.000 0.224 157 P C 0.433 177.644 177.300 -0.149 0.000 1.142 157 P CA 1.263 64.191 63.100 -0.286 0.000 0.778 157 P CB 0.299 31.806 31.700 -0.321 0.000 0.764 158 E N -0.366 119.808 120.200 -0.044 0.000 2.201 158 E HA 0.186 4.535 4.350 -0.000 0.000 0.193 158 E C 1.004 177.629 176.600 0.042 0.000 0.957 158 E CA -0.224 56.213 56.400 0.061 0.000 0.858 158 E CB -0.097 29.710 29.700 0.179 0.000 0.816 158 E HN 0.131 nan 8.360 nan 0.000 0.475 159 A N 1.522 124.366 122.820 0.040 0.000 2.561 159 A HA 0.173 4.493 4.320 -0.000 0.000 0.234 159 A C 1.396 178.974 177.584 -0.010 0.000 1.055 159 A CA 0.970 53.002 52.037 -0.008 0.000 0.756 159 A CB 0.180 19.168 19.000 -0.020 0.000 0.986 159 A HN 0.265 nan 8.150 nan 0.000 0.505 160 K N 0.900 121.291 120.400 -0.014 0.000 2.288 160 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 160 K C 0.857 177.453 176.600 -0.007 0.000 1.048 160 K CA 1.790 58.071 56.287 -0.010 0.000 0.956 160 K CB -0.734 31.760 32.500 -0.010 0.000 0.746 160 K HN 2.005 nan 8.250 nan 0.000 0.461 161 S N -4.381 111.315 115.700 -0.006 0.000 2.611 161 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 161 S C 1.117 175.724 174.600 0.012 0.000 1.156 161 S CA -0.170 58.031 58.200 0.002 0.000 0.817 161 S CB 1.216 64.417 63.200 0.001 0.000 1.122 161 S HN 0.626 nan 8.310 nan 0.000 0.466 162 A N 0.916 123.750 122.820 0.023 0.000 1.883 162 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 162 A C 2.131 179.748 177.584 0.054 0.000 1.186 162 A CA 1.747 53.814 52.037 0.049 0.000 0.624 162 A CB -1.099 17.933 19.000 0.054 0.000 0.822 162 A HN 0.733 nan 8.150 nan 0.000 0.444 163 Q N -0.500 119.318 119.800 0.029 0.000 2.061 163 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 163 Q C 2.490 178.495 176.000 0.009 0.000 0.984 163 Q CA 1.817 57.630 55.803 0.016 0.000 0.846 163 Q CB -0.889 27.850 28.738 0.002 0.000 0.902 163 Q HN 0.652 nan 8.270 nan 0.000 0.421 164 A N 1.043 123.863 122.820 -0.001 0.000 1.883 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 164 A C 1.964 179.537 177.584 -0.018 0.000 1.186 164 A CA 2.067 54.092 52.037 -0.019 0.000 0.624 164 A CB -0.762 18.221 19.000 -0.030 0.000 0.822 164 A HN 0.376 nan 8.150 nan 0.000 0.444 165 D N -0.934 119.470 120.400 0.006 0.000 2.144 165 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 165 D C 1.762 178.113 176.300 0.084 0.000 0.978 165 D CA 1.090 55.108 54.000 0.030 0.000 0.833 165 D CB -0.183 40.650 40.800 0.054 0.000 0.961 165 D HN 0.247 nan 8.370 nan 0.000 0.470 166 L N 0.272 121.554 121.223 0.099 0.000 2.017 166 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 166 L C 2.121 179.007 176.870 0.027 0.000 1.073 166 L CA 1.550 56.448 54.840 0.097 0.000 0.745 166 L CB -0.689 41.403 42.059 0.054 0.000 0.894 166 L HN 0.140 nan 8.230 nan 0.000 0.432 167 L N -0.266 120.958 121.223 0.002 0.000 2.083 167 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 167 L C 2.367 179.223 176.870 -0.024 0.000 1.083 167 L CA 1.521 56.349 54.840 -0.020 0.000 0.752 167 L CB -0.827 41.215 42.059 -0.028 0.000 0.899 167 L HN 0.469 nan 8.230 nan 0.000 0.433 168 N N 0.775 119.459 118.700 -0.026 0.000 2.120 168 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 168 N C 1.797 177.302 175.510 -0.009 0.000 1.024 168 N CA 1.260 54.283 53.050 -0.045 0.000 0.852 168 N CB -0.190 38.247 38.487 -0.083 0.000 1.003 168 N HN 0.159 nan 8.380 nan 0.000 0.424 169 L N 1.154 122.397 121.223 0.034 0.000 2.012 169 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 169 L C 2.237 179.113 176.870 0.011 0.000 1.073 169 L CA 1.882 56.754 54.840 0.053 0.000 0.748 169 L CB -0.886 41.240 42.059 0.111 0.000 0.891 169 L HN 0.218 nan 8.230 nan 0.000 0.431 170 K N -0.820 119.575 120.400 -0.009 0.000 2.063 170 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 170 K C 2.282 178.869 176.600 -0.021 0.000 1.048 170 K CA 1.545 57.817 56.287 -0.026 0.000 0.928 170 K CB -0.114 32.364 32.500 -0.036 0.000 0.713 170 K HN 0.325 nan 8.250 nan 0.000 0.442 171 R N 0.557 121.045 120.500 -0.020 0.000 2.083 171 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 171 R C 2.317 178.611 176.300 -0.010 0.000 1.137 171 R CA 1.804 57.892 56.100 -0.019 0.000 0.951 171 R CB -0.199 30.084 30.300 -0.028 0.000 0.851 171 R HN 0.213 nan 8.270 nan 0.000 0.434 172 K N 0.237 120.634 120.400 -0.005 0.000 2.103 172 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 172 K C 2.126 178.726 176.600 -0.001 0.000 1.048 172 K CA 1.344 57.633 56.287 0.003 0.000 0.930 172 K CB -0.127 32.381 32.500 0.013 0.000 0.716 172 K HN 0.030 nan 8.250 nan 0.000 0.444 173 V N 2.106 122.016 119.914 -0.007 0.000 2.270 173 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 173 V C 1.650 177.736 176.094 -0.013 0.000 1.043 173 V CA 1.874 64.165 62.300 -0.014 0.000 1.014 173 V CB -0.414 31.395 31.823 -0.023 0.000 0.645 173 V HN 0.262 nan 8.190 nan 0.000 0.447 174 D N 0.606 120.997 120.400 -0.015 0.000 2.190 174 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 174 D C 2.099 178.394 176.300 -0.008 0.000 0.992 174 D CA 1.634 55.625 54.000 -0.014 0.000 0.854 174 D CB -0.229 40.562 40.800 -0.016 0.000 0.936 174 D HN 0.475 nan 8.370 nan 0.000 0.462 175 A N -0.411 122.407 122.820 -0.003 0.000 2.014 175 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 175 A C 1.841 179.429 177.584 0.007 0.000 1.163 175 A CA 1.699 53.738 52.037 0.003 0.000 0.652 175 A CB 0.092 19.096 19.000 0.008 0.000 0.808 175 A HN 0.327 nan 8.150 nan 0.000 0.449 176 G N -2.966 105.836 108.800 0.004 0.000 2.789 176 G HA2 0.325 4.285 3.960 -0.000 0.000 0.218 176 G HA3 0.325 4.285 3.960 -0.000 0.000 0.218 176 G C 0.160 175.064 174.900 0.007 0.000 0.980 176 G CA 0.015 45.120 45.100 0.009 0.000 0.848 176 G HN 1.206 nan 8.290 nan 0.000 0.591 177 A N 0.428 123.247 122.820 -0.002 0.000 2.409 177 A HA 0.618 4.937 4.320 -0.000 0.000 0.267 177 A C 1.154 178.724 177.584 -0.024 0.000 1.127 177 A CA 0.445 52.475 52.037 -0.010 0.000 0.795 177 A CB 0.152 19.145 19.000 -0.010 0.000 1.061 177 A HN 0.337 nan 8.150 nan 0.000 0.502 178 N N 1.290 119.965 118.700 -0.040 0.000 2.251 178 N HA -0.010 4.729 4.740 -0.000 0.000 0.181 178 N C 0.412 175.885 175.510 -0.062 0.000 1.019 178 N CA 0.761 53.774 53.050 -0.060 0.000 0.862 178 N CB 0.219 38.646 38.487 -0.100 0.000 0.992 178 N HN 0.648 nan 8.380 nan 0.000 0.429 179 R N -0.323 120.139 120.500 -0.062 0.000 2.888 179 R HA 0.650 4.990 4.340 -0.000 0.000 0.266 179 R C -1.379 174.902 176.300 -0.032 0.000 1.020 179 R CA -0.633 55.438 56.100 -0.047 0.000 0.963 179 R CB 2.158 32.427 30.300 -0.051 0.000 1.197 179 R HN -0.056 nan 8.270 nan 0.000 0.481 180 A N 2.426 125.234 122.820 -0.020 0.000 2.332 180 A HA 0.539 4.859 4.320 -0.000 0.000 0.300 180 A C -0.719 176.859 177.584 -0.011 0.000 1.153 180 A CA -0.608 51.423 52.037 -0.009 0.000 0.764 180 A CB 0.550 19.561 19.000 0.018 0.000 1.174 180 A HN 0.604 nan 8.150 nan 0.000 0.467 181 I N 2.921 123.462 120.570 -0.049 0.000 2.339 181 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 181 I C 1.002 177.089 176.117 -0.050 0.000 0.994 181 I CA -0.410 60.849 61.300 -0.068 0.000 1.191 181 I CB 2.065 39.954 38.000 -0.186 0.000 1.343 181 I HN 0.758 nan 8.210 nan 0.000 0.458 182 T N 2.292 116.853 114.554 0.012 0.000 2.882 182 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 182 T C -0.121 174.606 174.700 0.045 0.000 1.014 182 T CA -0.642 61.443 62.100 -0.026 0.000 1.049 182 T CB 1.592 70.505 68.868 0.075 0.000 1.001 182 T HN 0.491 nan 8.240 nan 0.000 0.525 183 Q N 1.102 120.832 119.800 -0.115 0.000 2.394 183 Q HA 0.376 4.715 4.340 -0.000 0.000 0.248 183 Q C -0.231 175.826 176.000 0.097 0.000 0.992 183 Q CA -0.689 55.082 55.803 -0.053 0.000 0.888 183 Q CB -0.016 28.572 28.738 -0.251 0.000 1.257 183 Q HN 0.652 nan 8.270 nan 0.000 0.462 184 F N 1.871 121.953 119.950 0.221 0.000 2.586 184 F HA 0.441 4.968 4.527 -0.000 0.000 0.344 184 F C -0.354 175.400 175.800 -0.076 0.000 1.188 184 F CA -0.861 57.172 58.000 0.055 0.000 1.359 184 F CB 0.041 39.022 39.000 -0.032 0.000 1.129 184 F HN 0.371 nan 8.300 nan 0.000 0.609 185 F N -0.940 118.887 119.950 -0.205 0.000 2.662 185 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 185 F C -1.118 174.436 175.800 -0.410 0.000 1.113 185 F CA -1.696 56.116 58.000 -0.313 0.000 0.951 185 F CB 0.754 39.703 39.000 -0.085 0.000 1.344 185 F HN 0.358 nan 8.300 nan 0.000 0.462 186 F N -0.874 119.277 119.950 0.335 0.000 2.778 186 F HA 0.254 4.781 4.527 -0.000 0.000 0.314 186 F C 0.368 176.404 175.800 0.392 0.000 1.073 186 F CA -0.175 57.975 58.000 0.251 0.000 1.218 186 F CB 0.255 39.333 39.000 0.130 0.000 1.037 186 F HN 0.443 nan 8.300 nan 0.000 0.594 187 D N 0.794 121.529 120.400 0.558 0.000 2.428 187 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 187 D C 1.222 177.825 176.300 0.505 0.000 1.123 187 D CA 0.186 54.480 54.000 0.490 0.000 0.869 187 D CB 1.402 42.410 40.800 0.347 0.000 1.032 187 D HN -0.077 nan 8.370 nan 0.000 0.506 188 V N 3.773 123.988 119.914 0.501 0.000 2.392 188 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 188 V C 2.622 178.901 176.094 0.309 0.000 1.059 188 V CA 2.546 65.124 62.300 0.462 0.000 1.051 188 V CB -1.197 30.852 31.823 0.376 0.000 0.658 188 V HN 0.713 nan 8.190 nan 0.000 0.455 189 E N 0.058 120.405 120.200 0.244 0.000 2.110 189 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 189 E C 2.258 178.927 176.600 0.115 0.000 0.988 189 E CA 1.678 58.174 56.400 0.160 0.000 0.804 189 E CB -0.934 28.853 29.700 0.144 0.000 0.745 189 E HN 0.675 nan 8.360 nan 0.000 0.458 190 S N -0.588 115.190 115.700 0.131 0.000 2.370 190 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 190 S C 1.968 176.564 174.600 -0.006 0.000 1.033 190 S CA 1.366 59.608 58.200 0.070 0.000 1.011 190 S CB -0.492 62.759 63.200 0.085 0.000 0.852 190 S HN 0.722 nan 8.310 nan 0.000 0.457 191 Y N 1.727 121.903 120.300 -0.207 0.000 2.184 191 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 191 Y C 1.922 177.755 175.900 -0.111 0.000 1.129 191 Y CA 0.976 58.850 58.100 -0.376 0.000 1.144 191 Y CB -0.467 37.372 38.460 -1.034 0.000 0.995 191 Y HN 0.056 nan 8.280 nan 0.000 0.513 192 L N 1.228 122.371 121.223 -0.134 0.000 2.042 192 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 192 L C 3.002 179.768 176.870 -0.172 0.000 1.076 192 L CA 2.394 57.143 54.840 -0.152 0.000 0.749 192 L CB -1.991 40.096 42.059 0.047 0.000 0.893 192 L HN 0.385 nan 8.230 nan 0.000 0.432 193 R N -0.813 119.639 120.500 -0.079 0.000 2.073 193 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 193 R C 2.208 178.459 176.300 -0.081 0.000 1.134 193 R CA 1.864 57.932 56.100 -0.053 0.000 0.952 193 R CB -1.975 28.328 30.300 0.005 0.000 0.850 193 R HN 0.390 nan 8.270 nan 0.000 0.433 194 F N 1.347 121.157 119.950 -0.233 0.000 2.095 194 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 194 F C 2.573 178.199 175.800 -0.290 0.000 1.104 194 F CA 2.085 59.942 58.000 -0.239 0.000 1.232 194 F CB -0.295 38.553 39.000 -0.254 0.000 0.987 194 F HN 0.223 nan 8.300 nan 0.000 0.475 195 R N 0.239 120.453 120.500 -0.477 0.000 2.105 195 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 195 R C 1.922 177.994 176.300 -0.380 0.000 1.135 195 R CA 2.024 57.813 56.100 -0.519 0.000 0.967 195 R CB -0.524 29.427 30.300 -0.581 0.000 0.861 195 R HN 0.292 nan 8.270 nan 0.000 0.442 196 D N -0.021 120.207 120.400 -0.288 0.000 2.097 196 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 196 D C 2.000 178.170 176.300 -0.217 0.000 0.984 196 D CA 1.107 54.986 54.000 -0.200 0.000 0.826 196 D CB -0.129 40.590 40.800 -0.134 0.000 0.973 196 D HN 0.259 nan 8.370 nan 0.000 0.460 197 R N 0.071 120.418 120.500 -0.254 0.000 2.127 197 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 197 R C 2.516 178.633 176.300 -0.304 0.000 1.134 197 R CA 0.827 56.783 56.100 -0.241 0.000 0.975 197 R CB -0.423 29.748 30.300 -0.215 0.000 0.865 197 R HN 0.227 nan 8.270 nan 0.000 0.447 198 C N -0.510 118.516 119.300 -0.457 0.000 2.432 198 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 198 C C 2.665 177.510 174.990 -0.242 0.000 1.249 198 C CA 0.578 59.350 59.018 -0.410 0.000 1.725 198 C CB -0.752 26.679 27.740 -0.515 0.000 2.028 198 C HN 0.374 nan 8.230 nan 0.000 0.477 199 V N 0.187 119.974 119.914 -0.212 0.000 2.427 199 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 199 V C 2.570 178.593 176.094 -0.118 0.000 1.051 199 V CA 2.496 64.710 62.300 -0.143 0.000 1.048 199 V CB -0.503 31.246 31.823 -0.123 0.000 0.666 199 V HN 0.618 nan 8.190 nan 0.000 0.456 200 S N -0.436 115.188 115.700 -0.126 0.000 2.447 200 S HA 0.011 4.481 4.470 -0.000 0.000 0.233 200 S C 1.686 176.232 174.600 -0.091 0.000 1.006 200 S CA 1.172 59.313 58.200 -0.097 0.000 0.957 200 S CB -0.279 62.863 63.200 -0.096 0.000 0.773 200 S HN 0.796 nan 8.310 nan 0.000 0.507 201 A N -0.518 122.236 122.820 -0.111 0.000 2.345 201 A HA 0.564 4.883 4.320 -0.000 0.000 0.225 201 A C 1.450 178.984 177.584 -0.083 0.000 1.243 201 A CA 0.595 52.575 52.037 -0.094 0.000 0.875 201 A CB -0.661 18.273 19.000 -0.110 0.000 0.929 201 A HN 1.065 nan 8.150 nan 0.000 0.502 202 G N -0.407 108.344 108.800 -0.083 0.000 2.159 202 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.256 202 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.256 202 G C 0.117 174.974 174.900 -0.072 0.000 0.977 202 G CA 0.210 45.269 45.100 -0.069 0.000 0.652 202 G HN 0.503 nan 8.290 nan 0.000 0.531 203 I N 2.602 123.117 120.570 -0.092 0.000 2.406 203 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 203 I C 0.948 177.015 176.117 -0.083 0.000 1.101 203 I CA 0.114 61.361 61.300 -0.088 0.000 1.334 203 I CB 0.631 38.564 38.000 -0.112 0.000 1.421 203 I HN 0.282 nan 8.210 nan 0.000 0.513 204 D N 6.842 127.204 120.400 -0.063 0.000 2.413 204 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 204 D C 0.149 176.418 176.300 -0.052 0.000 1.171 204 D CA 0.063 54.030 54.000 -0.056 0.000 0.839 204 D CB -0.021 40.752 40.800 -0.045 0.000 0.950 204 D HN 0.284 nan 8.370 nan 0.000 0.499 205 V N -2.978 116.902 119.914 -0.056 0.000 2.960 205 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 205 V C -0.278 175.785 176.094 -0.051 0.000 1.087 205 V CA -1.374 60.897 62.300 -0.049 0.000 0.982 205 V CB 1.960 33.757 31.823 -0.043 0.000 1.039 205 V HN -0.129 nan 8.190 nan 0.000 0.437 206 E N 1.997 122.172 120.200 -0.042 0.000 2.360 206 E HA 0.309 4.658 4.350 -0.000 0.000 0.269 206 E C -0.450 176.139 176.600 -0.019 0.000 1.022 206 E CA -0.431 55.947 56.400 -0.037 0.000 0.887 206 E CB 0.786 30.464 29.700 -0.036 0.000 0.990 206 E HN 0.601 nan 8.360 nan 0.000 0.426 207 I N 6.768 127.337 120.570 -0.001 0.000 2.257 207 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 207 I C 0.024 176.211 176.117 0.117 0.000 1.137 207 I CA -0.358 60.981 61.300 0.064 0.000 1.255 207 I CB -0.856 37.176 38.000 0.054 0.000 1.485 207 I HN 0.541 nan 8.210 nan 0.000 0.534 208 I N 8.007 128.599 120.570 0.038 0.000 2.664 208 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 208 I C -1.703 174.410 176.117 -0.006 0.000 1.154 208 I CA -1.213 60.070 61.300 -0.029 0.000 1.402 208 I CB 0.238 38.213 38.000 -0.042 0.000 1.395 208 I HN 0.186 nan 8.210 nan 0.000 0.545 209 P HA 0.094 nan 4.420 nan 0.000 0.276 209 P C -0.122 177.160 177.300 -0.031 0.000 1.230 209 P CA -0.194 62.877 63.100 -0.048 0.000 0.776 209 P CB 0.956 32.484 31.700 -0.286 0.000 0.888 210 G N 4.282 113.126 108.800 0.073 0.000 2.319 210 G HA2 0.473 4.433 3.960 -0.000 0.000 0.308 210 G HA3 0.473 4.433 3.960 -0.000 0.000 0.308 210 G C -0.357 174.453 174.900 -0.150 0.000 1.117 210 G CA -0.431 44.590 45.100 -0.132 0.000 0.903 210 G HN 0.374 nan 8.290 nan 0.000 0.436 211 I N 3.130 123.505 120.570 -0.325 0.000 2.354 211 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 211 I C -0.538 175.612 176.117 0.054 0.000 0.989 211 I CA -1.018 60.170 61.300 -0.186 0.000 1.188 211 I CB 1.537 39.406 38.000 -0.218 0.000 1.342 211 I HN 0.256 nan 8.210 nan 0.000 0.457 212 L N 9.909 131.206 121.223 0.124 0.000 2.301 212 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 212 L C -2.492 174.473 176.870 0.158 0.000 1.022 212 L CA -1.608 53.330 54.840 0.163 0.000 0.854 212 L CB 1.064 43.068 42.059 -0.092 0.000 1.226 212 L HN 0.249 nan 8.230 nan 0.000 0.429 213 P HA 0.146 nan 4.420 nan 0.000 0.276 213 P C -0.952 176.426 177.300 0.130 0.000 1.264 213 P CA -0.090 63.105 63.100 0.159 0.000 0.769 213 P CB 0.869 32.644 31.700 0.125 0.000 0.840 214 V N 3.525 123.535 119.914 0.160 0.000 2.385 214 V HA 0.136 4.256 4.120 -0.000 0.000 0.269 214 V C 1.265 177.436 176.094 0.127 0.000 1.043 214 V CA 0.504 62.852 62.300 0.080 0.000 0.906 214 V CB 0.827 32.655 31.823 0.008 0.000 0.995 214 V HN 0.685 nan 8.190 nan 0.000 0.467 215 S N 2.622 118.351 115.700 0.049 0.000 2.554 215 S HA 0.177 4.647 4.470 -0.000 0.000 0.227 215 S C 0.626 175.249 174.600 0.038 0.000 1.050 215 S CA -0.205 58.054 58.200 0.100 0.000 0.927 215 S CB 0.153 63.393 63.200 0.067 0.000 0.859 215 S HN 0.595 nan 8.310 nan 0.000 0.494 216 N N 0.679 119.323 118.700 -0.093 0.000 2.626 216 N HA 0.349 5.089 4.740 -0.000 0.000 0.249 216 N C -0.228 175.097 175.510 -0.308 0.000 1.021 216 N CA -0.909 52.053 53.050 -0.146 0.000 0.886 216 N CB 0.656 39.056 38.487 -0.144 0.000 1.149 216 N HN 0.128 nan 8.380 nan 0.000 0.517 217 F N 3.954 123.555 119.950 -0.582 0.000 2.102 217 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 217 F C 2.071 177.607 175.800 -0.441 0.000 1.105 217 F CA 1.570 59.115 58.000 -0.758 0.000 1.239 217 F CB 0.176 38.621 39.000 -0.926 0.000 0.991 217 F HN 0.486 nan 8.300 nan 0.000 0.474 218 K N 0.011 120.227 120.400 -0.307 0.000 2.044 218 K HA -0.314 4.006 4.320 -0.000 0.000 0.210 218 K C 2.346 178.678 176.600 -0.448 0.000 1.049 218 K CA 2.062 58.153 56.287 -0.327 0.000 0.927 218 K CB -0.404 32.004 32.500 -0.153 0.000 0.713 218 K HN 0.467 nan 8.250 nan 0.000 0.443 219 Q N -0.284 119.240 119.800 -0.460 0.000 2.079 219 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 219 Q C 1.888 177.355 176.000 -0.889 0.000 0.974 219 Q CA 1.376 56.798 55.803 -0.634 0.000 0.840 219 Q CB -0.112 28.273 28.738 -0.588 0.000 0.898 219 Q HN 0.398 nan 8.270 nan 0.000 0.430 220 A N 1.507 123.889 122.820 -0.730 0.000 1.902 220 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 220 A C 2.059 179.376 177.584 -0.445 0.000 1.181 220 A CA 1.748 53.440 52.037 -0.575 0.000 0.623 220 A CB -0.589 18.111 19.000 -0.500 0.000 0.818 220 A HN 0.410 nan 8.150 nan 0.000 0.443 221 K N -0.195 119.793 120.400 -0.686 0.000 2.097 221 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 221 K C 2.356 178.813 176.600 -0.239 0.000 1.049 221 K CA 1.931 57.910 56.287 -0.514 0.000 0.933 221 K CB -0.323 31.763 32.500 -0.691 0.000 0.717 221 K HN 0.395 nan 8.250 nan 0.000 0.442 222 K N 0.616 120.848 120.400 -0.280 0.000 2.026 222 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 222 K C 1.906 178.560 176.600 0.089 0.000 1.048 222 K CA 1.725 57.933 56.287 -0.131 0.000 0.929 222 K CB -1.061 31.318 32.500 -0.201 0.000 0.713 222 K HN 0.139 nan 8.250 nan 0.000 0.439 223 F N 1.073 121.005 119.950 -0.032 0.000 2.102 223 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 223 F C 2.977 178.893 175.800 0.195 0.000 1.105 223 F CA 0.469 58.521 58.000 0.087 0.000 1.239 223 F CB -1.173 37.890 39.000 0.105 0.000 0.991 223 F HN 0.301 nan 8.300 nan 0.000 0.474 224 A N 0.289 123.367 122.820 0.430 0.000 1.877 224 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 224 A C 2.070 179.729 177.584 0.125 0.000 1.186 224 A CA 2.398 54.621 52.037 0.309 0.000 0.620 224 A CB -1.631 17.560 19.000 0.318 0.000 0.822 224 A HN 0.421 nan 8.150 nan 0.000 0.443 225 D N -0.668 119.779 120.400 0.078 0.000 2.149 225 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 225 D C 1.987 178.297 176.300 0.016 0.000 0.990 225 D CA 1.942 55.959 54.000 0.027 0.000 0.839 225 D CB -0.510 40.292 40.800 0.002 0.000 0.948 225 D HN 0.567 nan 8.370 nan 0.000 0.460 226 M N 0.327 119.951 119.600 0.041 0.000 2.077 226 M HA -0.030 4.449 4.480 -0.000 0.000 0.261 226 M C 2.398 178.671 176.300 -0.045 0.000 1.070 226 M CA 1.854 57.158 55.300 0.007 0.000 1.125 226 M CB -0.216 32.408 32.600 0.039 0.000 1.339 226 M HN 0.228 nan 8.290 nan 0.000 0.409 227 T N -0.358 114.174 114.554 -0.036 0.000 3.148 227 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 227 T C 0.642 175.260 174.700 -0.138 0.000 1.134 227 T CA 0.687 62.717 62.100 -0.116 0.000 1.051 227 T CB -0.434 68.341 68.868 -0.155 0.000 0.959 227 T HN 0.514 nan 8.240 nan 0.000 0.525 228 N N 0.061 118.709 118.700 -0.087 0.000 2.850 228 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 228 N C -0.589 174.890 175.510 -0.052 0.000 1.060 228 N CA 0.351 53.357 53.050 -0.073 0.000 0.825 228 N CB -1.972 36.447 38.487 -0.113 0.000 1.132 228 N HN 0.285 nan 8.380 nan 0.000 0.564 229 V N 1.404 121.285 119.914 -0.054 0.000 2.488 229 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 229 V C 1.172 177.324 176.094 0.097 0.000 1.046 229 V CA -0.225 62.053 62.300 -0.036 0.000 0.986 229 V CB 1.196 32.904 31.823 -0.192 0.000 0.989 229 V HN 0.257 nan 8.190 nan 0.000 0.475 230 R N 5.401 125.974 120.500 0.121 0.000 2.308 230 R HA 0.456 4.796 4.340 -0.000 0.000 0.305 230 R C -0.822 175.631 176.300 0.255 0.000 1.053 230 R CA -0.469 55.721 56.100 0.151 0.000 0.957 230 R CB 0.548 30.916 30.300 0.113 0.000 1.022 230 R HN 0.689 nan 8.270 nan 0.000 0.461 231 I N 7.558 128.234 120.570 0.177 0.000 2.306 231 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 231 I C -1.876 174.207 176.117 -0.056 0.000 1.036 231 I CA -2.432 58.919 61.300 0.085 0.000 1.221 231 I CB 1.676 39.677 38.000 0.001 0.000 1.385 231 I HN 0.496 nan 8.210 nan 0.000 0.472 232 P HA 0.004 nan 4.420 nan 0.000 0.266 232 P C 0.637 177.717 177.300 -0.366 0.000 1.193 232 P CA 0.012 62.936 63.100 -0.293 0.000 0.770 232 P CB 0.864 32.231 31.700 -0.556 0.000 0.836 233 A N 3.803 126.544 122.820 -0.133 0.000 1.948 233 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 233 A C 1.915 179.480 177.584 -0.031 0.000 1.177 233 A CA 1.723 53.736 52.037 -0.040 0.000 0.636 233 A CB -1.556 17.479 19.000 0.058 0.000 0.815 233 A HN 0.869 nan 8.150 nan 0.000 0.449 234 W N -1.183 120.140 121.300 0.038 0.000 2.374 234 W HA -0.133 4.526 4.660 -0.000 0.000 0.288 234 W C 1.916 178.427 176.519 -0.014 0.000 1.218 234 W CA 1.216 58.568 57.345 0.012 0.000 1.245 234 W CB -0.941 28.534 29.460 0.025 0.000 1.126 234 W HN 0.372 nan 8.180 nan 0.000 0.545 235 M N 1.876 121.122 119.600 -0.590 0.000 2.200 235 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 235 M C 2.567 178.696 176.300 -0.284 0.000 1.066 235 M CA 2.304 57.312 55.300 -0.487 0.000 1.127 235 M CB -0.360 31.739 32.600 -0.835 0.000 1.379 235 M HN 0.003 nan 8.290 nan 0.000 0.420 236 A N 0.152 122.811 122.820 -0.269 0.000 1.908 236 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 236 A C 1.992 179.410 177.584 -0.277 0.000 1.181 236 A CA 1.763 53.620 52.037 -0.300 0.000 0.627 236 A CB -0.823 18.140 19.000 -0.061 0.000 0.818 236 A HN 0.665 nan 8.150 nan 0.000 0.445 237 Q N -1.293 118.430 119.800 -0.129 0.000 2.050 237 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 237 Q C 2.203 178.123 176.000 -0.133 0.000 0.980 237 Q CA 1.542 57.296 55.803 -0.082 0.000 0.840 237 Q CB -0.302 28.438 28.738 0.004 0.000 0.898 237 Q HN 0.586 nan 8.270 nan 0.000 0.424 238 M N -0.662 118.854 119.600 -0.139 0.000 2.195 238 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 238 M C 1.530 177.534 176.300 -0.492 0.000 1.066 238 M CA 1.519 56.658 55.300 -0.268 0.000 1.089 238 M CB -0.657 31.796 32.600 -0.245 0.000 1.377 238 M HN 0.148 nan 8.290 nan 0.000 0.411 239 F N -0.354 119.350 119.950 -0.410 0.000 2.749 239 F HA 0.140 4.667 4.527 -0.000 0.000 0.300 239 F C 1.024 176.624 175.800 -0.333 0.000 1.103 239 F CA -0.722 57.009 58.000 -0.448 0.000 1.342 239 F CB -0.026 38.468 39.000 -0.843 0.000 1.098 239 F HN 0.044 nan 8.300 nan 0.000 0.586 240 D N 0.471 120.775 120.400 -0.159 0.000 2.472 240 D HA 0.149 4.788 4.640 -0.000 0.000 0.248 240 D C 1.310 177.580 176.300 -0.049 0.000 1.174 240 D CA 1.621 55.568 54.000 -0.087 0.000 0.883 240 D CB 0.819 41.572 40.800 -0.078 0.000 1.149 240 D HN 0.527 nan 8.370 nan 0.000 0.488 241 G N 3.382 112.173 108.800 -0.015 0.000 2.199 241 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 241 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 241 G C 1.090 175.991 174.900 0.000 0.000 0.982 241 G CA 0.331 45.426 45.100 -0.009 0.000 0.632 241 G HN 0.560 nan 8.290 nan 0.000 0.529 242 L N 1.022 122.254 121.223 0.015 0.000 2.611 242 L HA 0.171 4.511 4.340 -0.000 0.000 0.229 242 L C 1.921 178.831 176.870 0.067 0.000 1.137 242 L CA 0.320 55.181 54.840 0.035 0.000 0.901 242 L CB -0.280 41.803 42.059 0.041 0.000 1.098 242 L HN 0.177 nan 8.230 nan 0.000 0.456 243 D N 1.129 121.566 120.400 0.060 0.000 2.170 243 D HA -0.242 4.397 4.640 -0.000 0.000 0.193 243 D C 0.860 177.182 176.300 0.037 0.000 1.004 243 D CA 1.716 55.748 54.000 0.055 0.000 0.860 243 D CB 0.133 40.957 40.800 0.040 0.000 0.931 243 D HN 0.518 nan 8.370 nan 0.000 0.448 244 D N 0.051 120.467 120.400 0.026 0.000 2.379 244 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 244 D C 0.248 176.558 176.300 0.018 0.000 1.065 244 D CA 0.045 54.055 54.000 0.017 0.000 0.848 244 D CB 0.397 41.203 40.800 0.010 0.000 0.949 244 D HN 0.017 nan 8.370 nan 0.000 0.509 245 D N 1.120 121.533 120.400 0.023 0.000 2.563 245 D HA 0.271 4.911 4.640 -0.000 0.000 0.222 245 D C 1.204 177.522 176.300 0.031 0.000 1.145 245 D CA -0.292 53.719 54.000 0.018 0.000 1.001 245 D CB 0.782 41.587 40.800 0.008 0.000 1.049 245 D HN -0.064 nan 8.370 nan 0.000 0.515 246 A N 3.176 126.012 122.820 0.028 0.000 1.883 246 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 246 A C 2.035 179.639 177.584 0.033 0.000 1.186 246 A CA 1.095 53.153 52.037 0.034 0.000 0.624 246 A CB -0.144 18.869 19.000 0.022 0.000 0.822 246 A HN 0.422 nan 8.150 nan 0.000 0.444 247 E N -0.513 119.697 120.200 0.017 0.000 2.038 247 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 247 E C 2.238 178.842 176.600 0.007 0.000 1.000 247 E CA 1.883 58.289 56.400 0.009 0.000 0.803 247 E CB -0.727 28.972 29.700 -0.001 0.000 0.750 247 E HN 0.597 nan 8.360 nan 0.000 0.448 248 T N 1.184 115.737 114.554 -0.002 0.000 2.759 248 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 248 T C 1.912 176.598 174.700 -0.024 0.000 1.042 248 T CA 1.117 63.203 62.100 -0.023 0.000 1.140 248 T CB -0.122 68.724 68.868 -0.037 0.000 0.864 248 T HN 0.161 nan 8.240 nan 0.000 0.455 249 R N 1.010 121.531 120.500 0.035 0.000 2.091 249 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 249 R C 3.047 179.434 176.300 0.146 0.000 1.136 249 R CA 1.808 57.989 56.100 0.137 0.000 0.959 249 R CB -0.404 30.047 30.300 0.252 0.000 0.856 249 R HN 0.439 nan 8.270 nan 0.000 0.437 250 K N 1.310 121.764 120.400 0.091 0.000 2.097 250 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 250 K C 2.035 178.662 176.600 0.046 0.000 1.050 250 K CA 1.275 57.607 56.287 0.075 0.000 0.938 250 K CB -0.873 31.653 32.500 0.043 0.000 0.718 250 K HN 0.136 nan 8.250 nan 0.000 0.442 251 L N 0.321 121.551 121.223 0.011 0.000 2.017 251 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 251 L C 2.610 179.465 176.870 -0.025 0.000 1.073 251 L CA 1.122 55.956 54.840 -0.010 0.000 0.745 251 L CB -0.537 41.506 42.059 -0.026 0.000 0.894 251 L HN 0.205 nan 8.230 nan 0.000 0.432 252 V N 0.200 120.067 119.914 -0.077 0.000 2.358 252 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 252 V C 2.619 178.680 176.094 -0.056 0.000 1.047 252 V CA 1.941 64.148 62.300 -0.156 0.000 1.035 252 V CB -1.127 30.447 31.823 -0.414 0.000 0.658 252 V HN 0.567 nan 8.190 nan 0.000 0.452 253 G N -0.442 108.401 108.800 0.071 0.000 2.418 253 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 253 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 253 G C 1.757 176.752 174.900 0.158 0.000 1.158 253 G CA 1.018 46.264 45.100 0.244 0.000 0.771 253 G HN 0.596 nan 8.290 nan 0.000 0.545 254 A N 1.190 124.068 122.820 0.097 0.000 1.898 254 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 254 A C 2.135 179.757 177.584 0.064 0.000 1.181 254 A CA 2.057 54.136 52.037 0.071 0.000 0.620 254 A CB -0.628 18.396 19.000 0.040 0.000 0.819 254 A HN 0.464 nan 8.150 nan 0.000 0.442 255 N N 0.319 119.047 118.700 0.047 0.000 2.043 255 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 255 N C 1.484 177.036 175.510 0.070 0.000 1.037 255 N CA 2.168 55.240 53.050 0.037 0.000 0.851 255 N CB -0.431 38.060 38.487 0.007 0.000 1.027 255 N HN 0.491 nan 8.380 nan 0.000 0.422 256 I N 0.124 120.762 120.570 0.113 0.000 2.208 256 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 256 I C 2.309 178.542 176.117 0.193 0.000 1.097 256 I CA 1.252 62.670 61.300 0.196 0.000 1.363 256 I CB -0.420 37.759 38.000 0.298 0.000 1.051 256 I HN 0.286 nan 8.210 nan 0.000 0.413 257 A N 0.442 123.362 122.820 0.167 0.000 1.898 257 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 257 A C 2.324 179.963 177.584 0.090 0.000 1.181 257 A CA 1.468 53.591 52.037 0.142 0.000 0.620 257 A CB -0.533 18.553 19.000 0.144 0.000 0.819 257 A HN 0.327 nan 8.150 nan 0.000 0.442 258 M N -0.499 119.141 119.600 0.066 0.000 2.159 258 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 258 M C 1.437 177.757 176.300 0.034 0.000 1.063 258 M CA 1.508 56.827 55.300 0.032 0.000 1.110 258 M CB -0.472 32.143 32.600 0.025 0.000 1.374 258 M HN 0.277 nan 8.290 nan 0.000 0.411 259 D N 0.277 120.709 120.400 0.054 0.000 2.117 259 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 259 D C 1.767 178.114 176.300 0.077 0.000 0.987 259 D CA 1.253 55.284 54.000 0.051 0.000 0.829 259 D CB -0.223 40.601 40.800 0.040 0.000 0.961 259 D HN 0.217 nan 8.370 nan 0.000 0.460 260 M N 0.784 120.449 119.600 0.108 0.000 2.115 260 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 260 M C 2.181 178.557 176.300 0.126 0.000 1.071 260 M CA 1.563 56.947 55.300 0.139 0.000 1.100 260 M CB -0.481 32.194 32.600 0.125 0.000 1.292 260 M HN 0.038 nan 8.290 nan 0.000 0.415 261 V N -1.517 118.423 119.914 0.043 0.000 2.594 261 V HA -0.111 4.009 4.120 -0.000 0.000 0.253 261 V C 2.379 178.495 176.094 0.037 0.000 1.069 261 V CA 2.352 64.623 62.300 -0.050 0.000 1.082 261 V CB -2.482 29.079 31.823 -0.438 0.000 0.680 261 V HN 0.617 nan 8.190 nan 0.000 0.469 262 K N 1.202 121.626 120.400 0.039 0.000 2.002 262 K HA 0.006 4.325 4.320 -0.000 0.000 0.209 262 K C 2.033 178.692 176.600 0.099 0.000 1.048 262 K CA 2.049 58.370 56.287 0.055 0.000 0.930 262 K CB -1.056 31.467 32.500 0.038 0.000 0.714 262 K HN 0.669 nan 8.250 nan 0.000 0.438 263 I N 0.595 121.232 120.570 0.112 0.000 2.142 263 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 263 I C 2.642 178.862 176.117 0.172 0.000 1.078 263 I CA 1.283 62.660 61.300 0.129 0.000 1.343 263 I CB -0.334 37.748 38.000 0.137 0.000 1.046 263 I HN 0.197 nan 8.210 nan 0.000 0.405 264 L N -0.031 121.329 121.223 0.229 0.000 2.042 264 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 264 L C 2.774 179.805 176.870 0.268 0.000 1.076 264 L CA 1.490 56.496 54.840 0.275 0.000 0.749 264 L CB -0.587 41.694 42.059 0.369 0.000 0.893 264 L HN 0.263 nan 8.230 nan 0.000 0.432 265 S N -0.333 115.559 115.700 0.319 0.000 2.368 265 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 265 S C 2.441 177.133 174.600 0.154 0.000 1.029 265 S CA 1.570 59.935 58.200 0.275 0.000 0.988 265 S CB -0.097 63.250 63.200 0.245 0.000 0.838 265 S HN 0.470 nan 8.310 nan 0.000 0.462 266 R N 0.641 121.216 120.500 0.126 0.000 2.148 266 R HA 0.196 4.536 4.340 -0.000 0.000 0.223 266 R C 1.811 178.161 176.300 0.083 0.000 1.088 266 R CA 1.685 57.838 56.100 0.088 0.000 0.985 266 R CB -1.229 29.116 30.300 0.074 0.000 0.880 266 R HN 0.536 nan 8.270 nan 0.000 0.451 267 E N -1.049 119.214 120.200 0.104 0.000 2.494 267 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 267 E C 1.171 177.817 176.600 0.077 0.000 1.074 267 E CA 0.800 57.256 56.400 0.093 0.000 0.867 267 E CB 0.043 29.819 29.700 0.125 0.000 0.924 267 E HN 0.663 nan 8.360 nan 0.000 0.502 268 G N -0.925 107.918 108.800 0.072 0.000 2.218 268 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.216 268 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.216 268 G C 0.142 175.058 174.900 0.026 0.000 0.994 268 G CA 0.039 45.166 45.100 0.045 0.000 0.637 268 G HN 0.151 nan 8.290 nan 0.000 0.505 269 V N 1.297 121.228 119.914 0.027 0.000 2.485 269 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 269 V C 1.225 177.242 176.094 -0.128 0.000 1.022 269 V CA 1.781 64.019 62.300 -0.104 0.000 1.067 269 V CB 0.891 32.580 31.823 -0.224 0.000 0.967 269 V HN 0.834 nan 8.190 nan 0.000 0.479 270 K N 2.686 122.987 120.400 -0.164 0.000 2.469 270 K HA 0.288 4.608 4.320 -0.000 0.000 0.204 270 K C 0.089 176.618 176.600 -0.118 0.000 1.047 270 K CA -0.076 56.176 56.287 -0.057 0.000 1.072 270 K CB 0.195 32.694 32.500 -0.001 0.000 0.863 270 K HN 0.762 nan 8.250 nan 0.000 0.530 271 D N -0.475 119.697 120.400 -0.381 0.000 2.863 271 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 271 D C -1.475 174.448 176.300 -0.627 0.000 1.211 271 D CA -0.398 53.423 54.000 -0.298 0.000 0.888 271 D CB 1.544 42.247 40.800 -0.162 0.000 1.483 271 D HN 0.155 nan 8.370 nan 0.000 0.533 272 F N 0.698 120.542 119.950 -0.176 0.000 2.556 272 F HA 0.247 4.774 4.527 -0.000 0.000 0.314 272 F C -0.049 175.447 175.800 -0.508 0.000 1.106 272 F CA -0.864 56.901 58.000 -0.392 0.000 0.911 272 F CB 1.970 40.633 39.000 -0.561 0.000 1.190 272 F HN 0.294 nan 8.300 nan 0.000 0.448 273 H N 2.723 121.489 119.070 -0.507 0.000 2.587 273 H HA 0.543 5.099 4.556 -0.000 0.000 0.325 273 H C -1.563 173.352 175.328 -0.688 0.000 1.012 273 H CA -0.905 54.830 56.048 -0.521 0.000 1.213 273 H CB 0.646 30.194 29.762 -0.358 0.000 1.431 273 H HN 0.373 nan 8.280 nan 0.000 0.492 274 F N 4.412 123.994 119.950 -0.614 0.000 2.408 274 F HA 0.205 4.731 4.527 -0.000 0.000 0.344 274 F C -0.480 175.036 175.800 -0.473 0.000 1.112 274 F CA -0.631 57.127 58.000 -0.404 0.000 1.096 274 F CB 0.671 39.646 39.000 -0.042 0.000 1.129 274 F HN 0.553 nan 8.300 nan 0.000 0.486 275 Y N 1.838 122.159 120.300 0.035 0.000 2.714 275 Y HA 0.122 4.671 4.550 -0.000 0.000 0.333 275 Y C 1.773 177.687 175.900 0.023 0.000 1.220 275 Y CA -1.018 57.086 58.100 0.006 0.000 1.513 275 Y CB -0.240 38.248 38.460 0.048 0.000 1.435 275 Y HN 0.707 nan 8.280 nan 0.000 0.489 276 T N -2.035 112.560 114.554 0.067 0.000 2.833 276 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 276 T C 1.158 175.903 174.700 0.074 0.000 1.054 276 T CA 0.811 62.907 62.100 -0.006 0.000 1.135 276 T CB -0.374 68.365 68.868 -0.216 0.000 0.869 276 T HN 0.652 nan 8.240 nan 0.000 0.466 277 L N 0.642 121.963 121.223 0.163 0.000 3.717 277 L HA -0.260 4.080 4.340 -0.000 0.000 0.414 277 L C 0.281 177.231 176.870 0.134 0.000 1.228 277 L CA 0.365 55.416 54.840 0.351 0.000 0.918 277 L CB -2.631 39.624 42.059 0.327 0.000 1.865 277 L HN 0.438 nan 8.230 nan 0.000 0.922 278 N N -1.397 117.275 118.700 -0.046 0.000 2.828 278 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 278 N C 0.019 175.511 175.510 -0.030 0.000 1.044 278 N CA 1.311 54.303 53.050 -0.096 0.000 0.851 278 N CB -0.473 37.744 38.487 -0.451 0.000 1.136 278 N HN 0.415 nan 8.380 nan 0.000 0.572 279 R N 0.079 120.580 120.500 0.002 0.000 2.343 279 R HA 0.642 4.982 4.340 -0.000 0.000 0.320 279 R C 1.034 177.302 176.300 -0.053 0.000 0.956 279 R CA 0.199 56.288 56.100 -0.018 0.000 0.836 279 R CB 1.200 31.503 30.300 0.005 0.000 1.151 279 R HN 0.146 nan 8.270 nan 0.000 0.450 280 A N 2.591 125.366 122.820 -0.076 0.000 1.874 280 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 280 A C 1.868 179.386 177.584 -0.109 0.000 1.189 280 A CA 1.086 53.048 52.037 -0.126 0.000 0.615 280 A CB -0.208 18.718 19.000 -0.123 0.000 0.830 280 A HN 0.671 nan 8.150 nan 0.000 0.443 281 E N 0.296 120.441 120.200 -0.091 0.000 2.095 281 E HA -0.280 4.070 4.350 -0.000 0.000 0.212 281 E C 1.949 178.532 176.600 -0.029 0.000 1.044 281 E CA 2.470 58.830 56.400 -0.067 0.000 0.857 281 E CB -0.468 29.191 29.700 -0.068 0.000 0.764 281 E HN 0.606 nan 8.360 nan 0.000 0.462 282 M N -0.554 119.024 119.600 -0.038 0.000 2.117 282 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 282 M C 2.440 178.682 176.300 -0.095 0.000 1.065 282 M CA 1.700 56.981 55.300 -0.031 0.000 1.114 282 M CB -0.174 32.428 32.600 0.004 0.000 1.361 282 M HN 0.029 nan 8.290 nan 0.000 0.408 283 S N -0.593 114.998 115.700 -0.182 0.000 2.383 283 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 283 S C 1.682 176.047 174.600 -0.393 0.000 1.026 283 S CA 0.991 58.931 58.200 -0.432 0.000 0.981 283 S CB -0.432 62.466 63.200 -0.504 0.000 0.818 283 S HN 0.431 nan 8.310 nan 0.000 0.472 284 Y N 2.383 122.483 120.300 -0.332 0.000 2.128 284 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 284 Y C 2.458 178.284 175.900 -0.123 0.000 1.154 284 Y CA 1.278 59.248 58.100 -0.216 0.000 1.149 284 Y CB -0.741 37.613 38.460 -0.176 0.000 0.976 284 Y HN 0.229 nan 8.280 nan 0.000 0.505 285 A N 0.259 123.129 122.820 0.083 0.000 1.877 285 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 285 A C 2.267 179.842 177.584 -0.016 0.000 1.186 285 A CA 2.078 54.145 52.037 0.050 0.000 0.620 285 A CB -1.194 17.824 19.000 0.030 0.000 0.822 285 A HN 0.571 nan 8.150 nan 0.000 0.443 286 I N -0.713 119.801 120.570 -0.092 0.000 2.286 286 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 286 I C 2.489 178.527 176.117 -0.132 0.000 1.115 286 I CA 1.025 62.264 61.300 -0.101 0.000 1.392 286 I CB -0.482 37.453 38.000 -0.109 0.000 1.065 286 I HN 0.383 nan 8.210 nan 0.000 0.418 287 C N -0.322 118.841 119.300 -0.227 0.000 2.446 287 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 287 C C 2.832 177.745 174.990 -0.129 0.000 1.275 287 C CA 0.733 59.646 59.018 -0.174 0.000 1.727 287 C CB -1.366 26.253 27.740 -0.202 0.000 2.010 287 C HN 0.531 nan 8.230 nan 0.000 0.486 288 H N 1.025 119.965 119.070 -0.217 0.000 2.387 288 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 288 H C 2.299 177.576 175.328 -0.085 0.000 1.099 288 H CA 2.239 58.194 56.048 -0.155 0.000 1.315 288 H CB -0.245 29.446 29.762 -0.120 0.000 1.380 288 H HN 0.603 nan 8.280 nan 0.000 0.513 289 T N -1.589 112.979 114.554 0.023 0.000 3.035 289 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 289 T C 2.127 176.793 174.700 -0.056 0.000 1.109 289 T CA 0.519 62.619 62.100 -0.001 0.000 1.119 289 T CB -0.370 68.508 68.868 0.017 0.000 0.900 289 T HN 0.242 nan 8.240 nan 0.000 0.503 290 L N 0.224 121.397 121.223 -0.083 0.000 2.567 290 L HA 0.387 4.727 4.340 -0.000 0.000 0.225 290 L C 2.116 178.945 176.870 -0.068 0.000 1.119 290 L CA 0.515 55.310 54.840 -0.074 0.000 0.871 290 L CB -0.191 41.814 42.059 -0.090 0.000 1.036 290 L HN 0.605 nan 8.230 nan 0.000 0.459 291 G N -0.184 108.538 108.800 -0.132 0.000 2.176 291 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.232 291 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.232 291 G C 0.291 175.108 174.900 -0.140 0.000 0.986 291 G CA 0.003 45.014 45.100 -0.148 0.000 0.643 291 G HN 0.065 nan 8.290 nan 0.000 0.522 292 V N 2.124 121.966 119.914 -0.121 0.000 2.341 292 V HA 0.511 4.630 4.120 -0.000 0.000 0.248 292 V C 0.873 176.878 176.094 -0.148 0.000 1.107 292 V CA 0.279 62.525 62.300 -0.089 0.000 1.069 292 V CB -0.130 31.667 31.823 -0.042 0.000 1.177 292 V HN 0.451 nan 8.190 nan 0.000 0.492 293 R N 4.831 125.258 120.500 -0.122 0.000 2.854 293 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 293 R C -2.642 173.645 176.300 -0.022 0.000 0.994 293 R CA -1.886 54.154 56.100 -0.100 0.000 0.945 293 R CB 1.633 31.863 30.300 -0.116 0.000 1.194 293 R HN 0.375 nan 8.270 nan 0.000 0.476 294 P HA 0.221 nan 4.420 nan 0.000 0.268 294 P C -1.222 176.109 177.300 0.051 0.000 1.205 294 P CA -0.048 63.091 63.100 0.065 0.000 0.771 294 P CB 1.298 33.070 31.700 0.120 0.000 0.858 295 A N 0.000 122.848 122.820 0.047 0.000 2.254 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 295 A CA 0.000 52.059 52.037 0.037 0.000 0.836 295 A CB 0.000 19.016 19.000 0.026 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486